data_r5axosf
# 
_audit.revision_id     1_0 
_audit.creation_date   2016-05-11 
_audit.update_record   "Initial release" 
# 
_cell.entry_id      5axo 
_cell.length_a      36.9001 
_cell.length_b      41.1700 
_cell.length_c      45.3200 
_cell.angle_alpha   107.9501 
_cell.angle_beta    102.4600 
_cell.angle_gamma   106.8500 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   1.12000 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.393 
_diffrn_reflns.pdbx_d_res_low    40.621 
_diffrn_reflns.limit_h_max       25 
_diffrn_reflns.limit_h_min       -26 
_diffrn_reflns.limit_k_max       27 
_diffrn_reflns.limit_k_min       -29 
_diffrn_reflns.limit_l_max       32 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            45789 
_diffrn_reflns.pdbx_number_obs   39458 
# 
_entry.id   5axo 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5axo 
_symmetry.space_group_name_H-M   "P 1" 
_symmetry.Int_Tables_number      1 
# 
_symmetry_equiv.id           1 
_symmetry_equiv.pos_as_xyz   "X,  Y,  Z" 
# 
loop_
_refln.crystal_id 
_refln.wavelength_id 
_refln.scale_group_code 
_refln.index_h 
_refln.index_k 
_refln.index_l 
_refln.status 
_refln.F_meas_au 
_refln.F_meas_sigma_au 
_refln.intensity_meas 
_refln.intensity_sigma 
_refln.pdbx_I_plus 
_refln.pdbx_I_plus_sigma 
_refln.pdbx_I_minus 
_refln.pdbx_I_minus_sigma 
_refln.pdbx_F_plus 
_refln.pdbx_F_plus_sigma 
_refln.pdbx_F_minus 
_refln.pdbx_F_minus_sigma 
_refln.pdbx_anom_difference 
_refln.pdbx_anom_difference_sigma 
1 1 1 -26 4   6  o 19.895  3.4971 3934.89    1294.59   3934.89    1294.59   0.0000     0.0000    19.895  3.4971 ?       ?      0.000000       3.497073  
1 1 1 -26 4   7  o 24.933  3.3736 6112.28    1582.80   6112.28    1582.80   0.0000     0.0000    24.933  3.3736 ?       ?      0.000000       3.373638  
1 1 1 -26 4   8  o 26.291  3.3854 6785.04    1679.07   6785.04    1679.07   0.0000     0.0000    26.291  3.3854 ?       ?      0.000000       3.385447  
1 1 1 -26 4   9  o 39.955  3.4087 15526.87   2605.12   15526.87   2605.12   0.0000     0.0000    39.955  3.4087 ?       ?      0.000000       3.408740  
1 1 1 -26 4   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 4   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 4   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 5   5  o 47.055  3.4694 21496.02   3130.57   21496.02   3130.57   0.0000     0.0000    47.055  3.4694 ?       ?      0.000000       3.469419  
1 1 1 -26 5   6  o 45.860  2.4199 20364.88   2135.60   21375.07   3023.93   19359.66   3016.48   46.929  3.3588 44.637  3.5279 2.292156       4.871074  
1 1 1 -26 5   7  o 22.316  2.3938 4863.97    1015.54   3918.71    1422.66   5846.08    1450.12   19.806  3.8582 24.403  3.1504 -4.597549      4.981048  
1 1 1 -26 5   8  o 47.918  3.4771 22288.11   3195.82   22288.11   3195.82   0.0000     0.0000    47.918  3.4771 ?       ?      0.000000       3.477133  
1 1 1 -26 5   9  o 60.896  3.7037 35939.86   4335.03   35939.86   4335.03   0.0000     0.0000    60.896  3.7037 ?       ?      0.000000       3.703685  
1 1 1 -26 5   10 o 35.275  3.3843 12125.95   2277.23   12125.95   2277.23   0.0000     0.0000    35.275  3.3843 ?       ?      0.000000       3.384254  
1 1 1 -26 5   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 5   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 6   3  o 11.952  3.5077 1401.33    862.415   1401.33    862.415   0.0000     0.0000    11.952  3.5077 ?       ?      0.000000       3.507704  
1 1 1 -26 6   4  o 39.250  3.3916 14986.66   2545.58   14986.66   2545.58   0.0000     0.0000    39.250  3.3916 ?       ?      0.000000       3.391550  
1 1 1 -26 6   5  o 43.497  1.9230 18305.22   1611.41   18337.08   1955.14   18237.74   2845.49   43.515  2.3351 43.324  3.4289 0.1910706      4.148459  
1 1 1 -26 6   6  f 45.430  2.4183 19985.78   2114.08   21786.78   2993.11   18192.81   2986.43   47.386  3.2912 43.256  3.6078 4.130356       4.883460  
1 1 1 -26 6   7  o 82.121  2.9258 65202.13   4632.65   62754.66   6555.91   67643.12   6547.22   80.505  4.2316 83.599  4.0676 -3.093285      5.869557  
1 1 1 -26 6   8  o 33.281  2.3331 10747.61   1490.01   11828.71   2105.05   9662.10    2109.33   34.857  3.1615 31.434  3.5359 3.422518       4.743130  
1 1 1 -26 6   9  o 58.663  3.6586 33358.82   4124.22   33358.82   4124.22   0.0000     0.0000    58.663  3.6586 ?       ?      0.000000       3.658616  
1 1 1 -26 6   10 o 23.099  3.4924 5268.49    1509.35   5268.49    1509.35   0.0000     0.0000    23.099  3.4924 ?       ?      0.000000       3.492440  
1 1 1 -26 6   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 6   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 7   3  o 49.078  3.5197 23378.12   3313.86   23378.12   3313.86   0.0000     0.0000    49.078  3.5197 ?       ?      0.000000       3.519709  
1 1 1 -26 7   4  o 62.035  2.3124 37210.83   2765.48   38814.33   3552.87   34745.84   4405.06   63.334  2.9126 59.864  3.8304 3.470272       4.811955  
1 1 1 -26 7   5  o 31.461  2.3389 9610.51    1410.94   10713.74   1990.52   8496.47    2000.26   33.161  3.1458 29.445  3.5918 3.715612       4.774669  
1 1 1 -26 7   6  o 63.969  2.3599 39566.82   2910.35   40998.27   3769.76   37454.91   4578.95   65.091  3.0070 62.163  3.8329 2.928059       4.871663  
1 1 1 -26 7   7  o 27.502  2.3317 7355.77    1226.76   7652.40    1734.55   7058.91    1735.25   27.960  3.2742 26.820  3.4286 1.140625       4.740838  
1 1 1 -26 7   8  f 72.527  2.6002 50858.40   3636.12   46499.43   4836.08   56527.28   5515.06   69.300  3.6262 76.420  3.7483 -7.120544      5.215286  
1 1 1 -26 7   9  o 8.1508  2.7986 582.077    531.828   603.979    721.590   556.032    786.880   8.8523  3.2376 8.9233  3.3585 -0.7100868E-01 4.664919  
1 1 1 -26 7   10 o 44.574  3.4492 19300.04   2946.06   19300.04   2946.06   0.0000     0.0000    44.574  3.4492 ?       ?      0.000000       3.449204  
1 1 1 -26 7   11 f 26.218  3.4344 6751.11    1697.16   6751.11    1697.16   0.0000     0.0000    26.218  3.4344 ?       ?      0.000000       3.434400  
1 1 1 -26 7   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 8   2  o 17.126  2.3397 2884.77    753.614   2884.77    753.614   0.0000     0.0000    17.126  2.3397 ?       ?      0.000000       2.339690  
1 1 1 -26 8   3  f 45.124  3.4609 19777.07   2992.97   19777.07   2992.97   0.0000     0.0000    45.124  3.4609 ?       ?      0.000000       3.460934  
1 1 1 -26 8   4  o 28.443  2.3345 7864.36    1271.05   5933.54    1803.00   9771.94    1792.12   24.479  3.9482 31.674  2.9642 -7.194334      4.937093  
1 1 1 -26 8   5  o 51.689  2.4942 25858.87   2482.47   28030.88   3516.56   23701.17   3504.96   53.771  3.4039 49.405  3.7004 4.366318       5.027857  
1 1 1 -26 8   6  o 23.615  1.8088 5416.62    818.649   4691.61    1471.45   5741.64    985.203   21.750  3.6310 24.292  2.1213 -2.542233      4.205285  
1 1 1 -26 8   7  o 86.749  3.0102 72752.42   5035.35   75868.45   7128.42   69649.23   7113.72   88.542  4.1807 84.818  4.3575 3.723969       6.038698  
1 1 1 -26 8   8  o 23.118  2.3613 5214.53    1039.45   5801.13    1469.92   4627.79    1470.08   24.300  3.2107 21.595  3.6553 2.705385       4.865203  
1 1 1 -26 8   9  o 42.128  2.3862 17192.17   1933.46   14992.69   2735.38   19388.28   2733.28   39.234  3.6521 44.696  3.1875 -5.461594      4.847415  
1 1 1 -26 8   10 o 61.285  2.9999 36353.96   3539.79   36353.96   3539.79   0.0000     0.0000    61.285  2.9999 ?       ?      0.000000       2.999940  
1 1 1 -26 8   11 o 23.237  3.4928 5330.56    1518.98   5330.56    1518.98   0.0000     0.0000    23.237  3.4928 ?       ?      0.000000       3.492765  
1 1 1 -26 8   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 9   2  o 21.317  3.4224 4498.62    1361.26   4498.62    1361.26   0.0000     0.0000    21.317  3.4224 ?       ?      0.000000       3.422430  
1 1 1 -26 9   3  o 70.934  3.3588 48694.75   4588.15   48694.75   4588.15   0.0000     0.0000    70.934  3.3588 ?       ?      0.000000       3.358832  
1 1 1 -26 9   4  o 65.079  3.8061 41035.57   4762.70   41035.57   4762.70   0.0000     0.0000    65.079  3.8061 ?       ?      0.000000       3.806137  
1 1 1 -26 9   5  o 38.363  1.9046 14246.23   1406.64   12879.48   1687.25   17361.13   2547.17   36.442  2.4110 42.286  3.1416 -5.843849      3.960112  
1 1 1 -26 9   6  o 35.091  2.3537 11943.69   1585.82   11256.44   2238.07   12636.64   2247.33   33.967  3.4601 36.028  3.2654 -2.060795      4.757607  
1 1 1 -26 9   7  o 84.877  2.8684 69643.11   4694.94   71078.66   6422.98   67996.07   6879.85   85.708  3.8906 83.807  4.2648 1.901253       5.772816  
1 1 1 -26 9   8  o 80.803  2.7766 63120.48   4326.33   63779.37   6414.36   62570.58   5859.89   81.168  4.1054 80.409  3.7842 0.7590866      5.583381  
1 1 1 -26 9   9  o 15.706  2.6083 2445.90    763.410   1753.45    1069.58   3164.98    1089.96   13.361  3.9023 17.822  3.2879 -4.461556      5.102794  
1 1 1 -26 9   10 o 68.859  3.2805 45888.21   4349.90   45888.21   4349.90   0.0000     0.0000    68.859  3.2805 ?       ?      0.000000       3.280515  
1 1 1 -26 9   11 o 18.473  3.6454 3411.20    1254.33   3411.20    1254.33   0.0000     0.0000    18.473  3.6454 ?       ?      0.000000       3.645392  
1 1 1 -26 9   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 10  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 10  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 10  3  o 77.741  4.0751 58518.63   6096.80   58518.63   6096.80   0.0000     0.0000    77.741  4.0751 ?       ?      0.000000       4.075114  
1 1 1 -26 10  4  o 54.568  3.6080 28878.09   3780.85   28878.09   3780.85   0.0000     0.0000    54.568  3.6080 ?       ?      0.000000       3.608001  
1 1 1 -26 10  5  f 92.152  4.4346 82188.18   7868.85   82188.18   7868.85   0.0000     0.0000    92.152  4.4346 ?       ?      0.000000       4.434609  
1 1 1 -26 10  6  o 59.839  2.5975 34641.21   2994.60   38061.31   4246.21   31256.98   4223.89   62.684  3.5218 56.763  3.8764 5.921413       5.237354  
1 1 1 -26 10  7  o 77.391  2.8579 57912.06   4264.08   57288.00   6040.43   58531.96   6020.25   76.917  4.0811 77.753  4.0230 -0.8359528     5.730578  
1 1 1 -26 10  8  o 30.176  2.3358 8845.61    1350.62   10096.69   1914.42   7605.85    1905.73   32.185  3.1190 27.830  3.6325 4.355452       4.787804  
1 1 1 -26 10  9  o 66.318  3.1790 42566.14   4059.58   42566.14   4059.58   0.0000     0.0000    66.318  3.1790 ?       ?      0.000000       3.178954  
1 1 1 -26 10  10 o 28.642  3.3404 8029.27    1813.07   8029.27    1813.07   0.0000     0.0000    28.642  3.3404 ?       ?      0.000000       3.340405  
1 1 1 -26 10  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 11  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 11  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 11  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 11  4  o 48.841  2.5179 23095.63   2366.92   23095.63   2366.92   0.0000     0.0000    48.841  2.5179 ?       ?      0.000000       2.517874  
1 1 1 -26 11  5  o 73.426  3.9881 52212.43   5633.96   52212.43   5633.96   0.0000     0.0000    73.426  3.9881 ?       ?      0.000000       3.988132  
1 1 1 -26 11  6  o 43.287  2.3457 18146.07   1953.57   18146.07   1953.57   0.0000     0.0000    43.287  2.3457 ?       ?      0.000000       2.345685  
1 1 1 -26 11  7  o 27.835  3.3602 7590.15    1769.74   7590.15    1769.74   0.0000     0.0000    27.835  3.3602 ?       ?      0.000000       3.360179  
1 1 1 -26 11  8  o 48.432  3.4958 22767.50   3247.69   22767.50   3247.69   0.0000     0.0000    48.432  3.4958 ?       ?      0.000000       3.495811  
1 1 1 -26 11  9  o 76.860  4.0401 57200.20   5975.78   57200.20   5975.78   0.0000     0.0000    76.860  4.0401 ?       ?      0.000000       4.040107  
1 1 1 -26 11  10 o 59.819  2.9261 34635.20   3370.05   34635.20   3370.05   0.0000     0.0000    59.819  2.9261 ?       ?      0.000000       2.926080  
1 1 1 -26 12  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 12  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 12  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 12  5  o 26.376  3.3814 6827.75    1682.80   6827.75    1682.80   0.0000     0.0000    26.376  3.3814 ?       ?      0.000000       3.381352  
1 1 1 -26 12  6  o 77.819  3.6460 58604.06   5464.12   58604.06   5464.12   0.0000     0.0000    77.819  3.6460 ?       ?      0.000000       3.645960  
1 1 1 -26 12  7  o 55.626  3.6296 30005.97   3877.89   30005.97   3877.89   0.0000     0.0000    55.626  3.6296 ?       ?      0.000000       3.629636  
1 1 1 -26 12  8  o 10.431  3.3825 1013.86    778.756   1013.86    778.756   0.0000     0.0000    10.431  3.3825 ?       ?      0.000000       3.382519  
1 1 1 -26 12  9  o 58.087  3.6571 32709.79   4081.70   32709.79   4081.70   0.0000     0.0000    58.087  3.6571 ?       ?      0.000000       3.657132  
1 1 1 -26 13  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 13  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 13  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 13  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 13  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -26 13  7  o 27.277  3.3900 7295.17    1747.33   7295.17    1747.33   0.0000     0.0000    27.277  3.3900 ?       ?      0.000000       3.389990  
1 1 1 -25 -1  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -25 -1  10 o 17.333  2.6607 2968.35    862.213   2968.35    862.213   0.0000     0.0000    17.333  2.6607 ?       ?      0.000000       2.660712  
1 1 1 -25 -1  11 o 59.894  2.3428 34692.27   2704.61   34692.27   2704.61   0.0000     0.0000    59.894  2.3428 ?       ?      0.000000       2.342765  
1 1 1 -25 -1  12 o 12.356  2.9411 1533.74    691.610   1533.74    691.610   0.0000     0.0000    12.356  2.9411 ?       ?      0.000000       2.941050  
1 1 1 -25 0   6  o 52.764  3.6291 27009.70   3675.41   27009.70   3675.41   0.0000     0.0000    52.764  3.6291 ?       ?      0.000000       3.629058  
1 1 1 -25 0   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -25 0   8  o 17.446  2.5849 3002.77    844.580   3002.77    844.580   0.0000     0.0000    17.446  2.5849 ?       ?      0.000000       2.584903  
1 1 1 -25 0   9  o 34.225  1.8256 11342.79   1202.26   11342.79   1202.26   0.0000     0.0000    34.225  1.8256 ?       ?      0.000000       1.825574  
1 1 1 -25 0   10 o 24.726  2.4184 5960.04    1140.09   5960.04    1140.09   0.0000     0.0000    24.726  2.4184 ?       ?      0.000000       2.418433  
1 1 1 -25 0   11 o 27.900  2.3939 7571.50    1277.35   7571.50    1277.35   0.0000     0.0000    27.900  2.3939 ?       ?      0.000000       2.393856  
1 1 1 -25 0   12 o 37.204  2.3562 13418.93   1684.21   13418.93   1684.21   0.0000     0.0000    37.204  2.3562 ?       ?      0.000000       2.356206  
1 1 1 -25 0   13 o 18.121  2.6129 3236.06    887.990   3236.06    887.990   0.0000     0.0000    18.121  2.6129 ?       ?      0.000000       2.612912  
1 1 1 -25 0   14 o 39.821  2.3692 15365.74   1813.75   15365.74   1813.75   0.0000     0.0000    39.821  2.3692 ?       ?      0.000000       2.369221  
1 1 1 -25 0   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -25 1   4  o 49.741  2.5126 23952.05   2405.81   22220.72   3399.82   25688.51   3404.85   47.827  3.7099 51.463  3.4457 -3.635994      5.063202  
1 1 1 -25 1   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -25 1   6  o 98.338  3.2086 93477.41   6085.33   99489.05   8679.75   87665.94   8534.01   101.408 4.4428 95.169  4.6575 6.238663       6.436670  
1 1 1 -25 1   7  o 22.549  3.5097 5026.96    1478.67   5026.96    1478.67   0.0000     0.0000    22.549  3.5097 ?       ?      0.000000       3.509678  
1 1 1 -25 1   8  o 28.492  2.3645 7892.71    1289.34   7892.71    1289.34   0.0000     0.0000    28.492  2.3645 ?       ?      0.000000       2.364515  
1 1 1 -25 1   9  o 17.752  2.5777 3106.60    857.891   3106.60    857.891   0.0000     0.0000    17.752  2.5777 ?       ?      0.000000       2.577689  
1 1 1 -25 1   10 o 47.371  2.0289 21708.36   1851.78   21708.36   1851.78   0.0000     0.0000    47.371  2.0289 ?       ?      0.000000       2.028854  
1 1 1 -25 1   11 o 63.757  2.6523 39318.92   3258.56   39318.92   3258.56   0.0000     0.0000    63.757  2.6523 ?       ?      0.000000       2.652287  
1 1 1 -25 1   12 o 62.946  2.6385 38326.17   3200.29   38326.17   3200.29   0.0000     0.0000    62.946  2.6385 ?       ?      0.000000       2.638497  
1 1 1 -25 1   13 o 14.001  2.8546 1962.19    745.653   1962.19    745.653   0.0000     0.0000    14.001  2.8546 ?       ?      0.000000       2.854598  
1 1 1 -25 1   14 o 25.156  3.4872 6227.38    1648.61   6227.38    1648.61   0.0000     0.0000    25.156  3.4872 ?       ?      0.000000       3.487194  
1 1 1 -25 1   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -25 1   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -25 2   3  o 40.669  3.4814 16088.13   2708.07   16088.13   2708.07   0.0000     0.0000    40.669  3.4814 ?       ?      0.000000       3.481418  
1 1 1 -25 2   4  o 63.693  3.7785 39311.05   4626.84   0.0000     0.0000    39311.05   4626.84   ?       ?      63.693  3.7785 0.000000       3.778473  
1 1 1 -25 2   5  o 47.869  2.0837 22168.30   1921.63   19903.38   2372.82   26484.71   3275.66   45.319  2.7237 52.270  3.2613 -6.951164      4.249055  
1 1 1 -25 2   6  o 56.614  2.5421 31011.76   2772.31   26664.79   3917.70   35371.85   3923.60   52.405  3.8990 60.430  3.3755 -8.025265      5.157124  
1 1 1 -25 2   7  o 27.395  2.3542 7300.02    1233.42   8465.98    1752.14   6154.67    1736.59   29.444  3.1292 24.975  3.7134 4.469549       4.856022  
1 1 1 -25 2   8  o 6.8434  2.5050 360.076    432.121   401.363    700.953   334.767    548.813   8.1239  3.1422 7.2608  2.7877 0.8631282      4.200544  
1 1 1 -25 2   9  o 28.003  2.3667 7626.22    1267.93   7626.22    1267.93   0.0000     0.0000    28.003  2.3667 ?       ?      0.000000       2.366664  
1 1 1 -25 2   10 o 32.242  2.3643 10091.67   1461.88   10091.67   1461.88   0.0000     0.0000    32.242  2.3643 ?       ?      0.000000       2.364264  
1 1 1 -25 2   11 o 67.266  2.4497 43748.91   3176.95   43748.91   3176.95   0.0000     0.0000    67.266  2.4497 ?       ?      0.000000       2.449685  
1 1 1 -25 2   12 o 28.845  2.3730 8088.33    1310.22   8088.33    1310.22   0.0000     0.0000    28.845  2.3730 ?       ?      0.000000       2.373034  
1 1 1 -25 2   13 o 13.574  2.6941 1842.24    681.313   1842.24    681.313   0.0000     0.0000    13.574  2.6941 ?       ?      0.000000       2.694079  
1 1 1 -25 2   14 o 20.668  2.0856 4166.56    821.044   4166.56    821.044   0.0000     0.0000    20.668  2.0856 ?       ?      0.000000       2.085561  
1 1 1 -25 2   15 o 41.841  3.4372 17018.39   2752.93   17018.39   2752.93   0.0000     0.0000    41.841  3.4372 ?       ?      0.000000       3.437229  
1 1 1 -25 2   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -25 3   1  o 65.513  2.7043 41513.46   3414.12   41090.80   4827.87   41936.27   4828.71   65.120  3.8562 65.791  3.8168 -0.6711502     5.425751  
1 1 1 -25 3   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -25 3   3  o 19.871  2.2152 3860.19    835.643   4069.43    1096.14   3569.83    1291.24   20.328  2.8721 18.905  3.6690 1.422970       4.659457  
1 1 1 -25 3   4  o 54.040  2.5150 28259.65   2617.51   29323.87   3701.13   27194.75   3702.30   54.996  3.5030 52.944  3.6432 2.052048       5.054064  
1 1 1 -25 3   5  o 36.879  2.3541 13186.02   1667.84   10197.79   2350.61   16215.69   2366.85   32.269  3.8476 40.868  3.0202 -8.598881      4.891389  
1 1 1 -25 3   6  o 15.207  2.6278 2297.16    743.819   2084.79    1033.94   2524.96    1070.86   14.421  3.6959 15.857  3.5818 -1.435577      5.146770  
1 1 1 -25 3   7  o 22.748  2.4020 5052.24    1039.31   3673.31    1472.08   6422.69    1467.54   19.138  4.1059 25.612  3.0253 -6.474092      5.100061  
1 1 1 -25 3   8  o 10.819  2.8281 1171.82    597.399   780.846    876.507   1511.01    816.392   9.9002  3.5759 12.311  3.3467 -2.411114      4.897637  
1 1 1 -25 3   9  o 51.885  3.5555 26116.89   3541.10   26116.89   3541.10   0.0000     0.0000    51.885  3.5555 ?       ?      0.000000       3.555479  
1 1 1 -25 3   10 o 35.738  2.3677 12387.17   1624.95   12387.17   1624.95   0.0000     0.0000    35.738  2.3677 ?       ?      0.000000       2.367722  
1 1 1 -25 3   11 o 34.949  2.3667 11848.58   1587.96   11848.58   1587.96   0.0000     0.0000    34.949  2.3667 ?       ?      0.000000       2.366679  
1 1 1 -25 3   12 o 26.489  2.3766 6829.98    1202.89   6829.98    1202.89   0.0000     0.0000    26.489  2.3766 ?       ?      0.000000       2.376640  
1 1 1 -25 3   13 o 21.841  2.0150 4645.45    840.343   4645.45    840.343   0.0000     0.0000    21.841  2.0150 ?       ?      0.000000       2.014996  
1 1 1 -25 3   14 o 32.376  2.3677 10175.67   1470.18   10175.67   1470.18   0.0000     0.0000    32.376  2.3677 ?       ?      0.000000       2.367714  
1 1 1 -25 3   15 o 20.278  2.5049 4031.21    960.119   4031.21    960.119   0.0000     0.0000    20.278  2.5049 ?       ?      0.000000       2.504865  
1 1 1 -25 3   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -25 4   1  o 68.042  3.8828 44850.52   5080.98   0.0000     0.0000    44850.52   5080.98   ?       ?      68.042  3.8828 0.000000       3.882812  
1 1 1 -25 4   2  f 48.645  2.4692 22908.38   2312.06   22641.57   3268.68   23175.54   3270.80   48.294  3.5290 48.866  3.4888 -0.5720520     4.962451  
1 1 1 -25 4   3  o 18.294  2.4699 3290.30    850.334   3471.72    1188.75   3100.22    1216.85   18.668  3.4234 17.588  3.6999 1.080246       5.040741  
1 1 1 -25 4   4  o 24.233  2.3588 5724.23    1089.96   5444.40    1533.66   6009.81    1549.32   23.490  3.4863 24.725  3.3292 -1.234966      4.820591  
1 1 1 -25 4   5  o 57.929  2.5595 32466.92   2856.30   31620.21   4036.12   33316.38   4042.72   57.106  3.6793 58.630  3.5877 -1.523510      5.138944  
1 1 1 -25 4   6  o 43.753  1.9569 18522.04   1649.32   17852.69   2008.86   19906.39   2889.00   42.929  2.4330 45.282  3.3268 -2.352711      4.121583  
1 1 1 -25 4   7  o 54.532  2.5143 28775.18   2640.69   28119.60   3737.44   29428.69   3731.57   53.843  3.6153 55.093  3.5257 -1.250381      5.049848  
1 1 1 -25 4   8  o 74.147  2.7950 53162.20   3995.07   51699.83   5664.71   54609.36   5635.17   73.061  4.0304 75.102  3.8987 -2.040749      5.607485  
1 1 1 -25 4   9  o 37.405  2.3663 13564.45   1700.60   11878.42   2416.41   15219.04   2393.77   34.884  3.6404 39.574  3.1583 -4.690365      4.819449  
1 1 1 -25 4   10 o 45.113  3.4658 19768.20   2996.40   19768.20   2996.40   0.0000     0.0000    45.113  3.4658 ?       ?      0.000000       3.465797  
1 1 1 -25 4   11 o 26.725  2.3774 6950.93    1214.21   6950.93    1214.21   0.0000     0.0000    26.725  2.3774 ?       ?      0.000000       2.377433  
1 1 1 -25 4   12 o 20.378  2.0253 4049.56    786.505   4049.56    786.505   0.0000     0.0000    20.378  2.0253 ?       ?      0.000000       2.025265  
1 1 1 -25 4   13 o 36.619  2.3728 13002.72   1668.99   13002.72   1668.99   0.0000     0.0000    36.619  2.3728 ?       ?      0.000000       2.372801  
1 1 1 -25 4   14 o 68.533  2.7128 45423.04   3583.32   45423.04   3583.32   0.0000     0.0000    68.533  2.7128 ?       ?      0.000000       2.712795  
1 1 1 -25 4   15 o 6.2473  2.5558 125.047    489.874   125.047    489.874   0.0000     0.0000    6.2473  2.5558 ?       ?      0.000000       2.555805  
1 1 1 -25 4   16 o 36.507  2.3010 12920.21   1614.04   12920.21   1614.04   0.0000     0.0000    36.507  2.3010 ?       ?      0.000000       2.301042  
1 1 1 -25 4   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -25 5   1  o 63.537  2.6539 39049.61   3249.25   38059.63   4588.61   40045.24   4601.70   62.666  3.8096 64.291  3.7222 -1.624905      5.326132  
1 1 1 -25 5   2  o 10.251  2.5620 1054.80    505.775   1770.20    814.491   605.810    645.258   13.275  3.2121 8.6060  3.0730 4.669014       4.445377  
1 1 1 -25 5   3  o 10.658  2.7606 1138.03    572.719   823.985    801.133   1466.28    819.057   9.8261  3.4316 12.147  3.3722 -2.321102      4.811237  
1 1 1 -25 5   4  o 35.578  1.8032 12254.29   1234.91   11940.54   1463.06   13031.58   2302.85   35.098  2.1691 36.589  3.2943 -1.490421      3.944256  
1 1 1 -25 5   5  o 65.839  2.6716 41926.19   3389.85   39868.59   4788.75   43992.79   4799.21   64.139  3.8843 67.396  3.7015 -3.257652      5.365500  
1 1 1 -25 5   6  o 41.675  1.9741 16808.62   1584.32   20528.54   2782.15   15023.38   1927.36   46.001  3.1508 39.362  2.5492 6.638706       4.052863  
1 1 1 -25 5   7  o 16.868  2.1135 2790.56    673.422   2175.88    813.992   4123.79    1198.80   14.749  2.9608 20.429  3.1388 -5.680578      4.314939  
1 1 1 -25 5   8  o 44.710  2.4121 19358.48   2074.96   19469.77   2942.67   19248.43   2926.29   44.772  3.4294 44.516  3.4303 0.2567902      4.850567  
1 1 1 -25 5   9  o 45.701  2.4224 20223.95   2130.29   20331.59   3026.54   20118.25   2999.02   45.757  3.4504 45.516  3.4372 0.2410698      4.870334  
1 1 1 -25 5   10 o 58.271  2.5670 32850.55   2881.63   29938.27   4095.06   35707.11   4055.70   55.549  3.8409 60.711  3.4736 -5.161854      5.178694  
1 1 1 -25 5   11 o 31.008  1.8382 9316.72    1095.83   9316.72    1095.83   0.0000     0.0000    31.008  1.8382 ?       ?      0.000000       1.838225  
1 1 1 -25 5   12 o 61.206  2.6121 36238.86   3080.38   36238.86   3080.38   0.0000     0.0000    61.206  2.6121 ?       ?      0.000000       2.612052  
1 1 1 -25 5   13 o 40.193  2.3905 15654.34   1847.17   15654.34   1847.17   0.0000     0.0000    40.193  2.3905 ?       ?      0.000000       2.390515  
1 1 1 -25 5   14 o 42.458  1.6940 17434.21   1386.21   17434.21   1386.21   0.0000     0.0000    42.458  1.6940 ?       ?      0.000000       1.694007  
1 1 1 -25 5   15 o 68.891  2.4931 45887.55   3311.45   45887.55   3311.45   0.0000     0.0000    68.891  2.4931 ?       ?      0.000000       2.493116  
1 1 1 -25 5   16 o 10.950  3.6398 1092.31    899.440   1092.31    899.440   0.0000     0.0000    10.950  3.6398 ?       ?      0.000000       3.639757  
1 1 1 -25 5   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -25 6   1  o 23.470  2.3445 5371.99    1048.43   4353.18    1477.88   6404.23    1487.58   20.909  3.7999 25.569  3.0741 -4.660379      4.887681  
1 1 1 -25 6   2  o 31.567  1.7791 9652.54    1080.18   9165.04    1273.99   10899.19   2037.29   30.732  2.1603 33.445  3.1930 -2.712244      3.855114  
1 1 1 -25 6   3  o 30.622  1.7091 9082.56    1006.69   8724.84    1924.70   9217.27    1181.13   29.867  3.3972 30.831  1.9944 -0.9647388     3.939388  
1 1 1 -25 6   4  o 87.807  3.0379 74538.26   5143.67   71105.39   7270.40   77978.42   7278.12   85.699  4.4077 89.766  4.2101 -4.066269      6.095297  
1 1 1 -25 6   5  o 75.766  2.8280 55507.76   4130.70   54250.33   5835.87   56770.22   5847.52   74.845  4.0526 76.573  3.9678 -1.727951      5.671580  
1 1 1 -25 6   6  o 45.735  1.8897 20231.96   1665.42   14965.65   2880.91   22875.25   2041.03   39.179  3.8575 48.624  2.1791 -9.444653      4.430469  
1 1 1 -25 6   7  o 45.224  2.4073 19804.56   2094.86   22056.18   2962.66   17553.19   2962.49   47.683  3.2364 42.480  3.6464 5.203445       4.875498  
1 1 1 -25 6   8  o 32.271  1.8522 10089.27   1149.49   9408.98    1377.56   11648.89   2085.80   31.130  2.3078 34.589  3.1573 -3.459066      3.910794  
1 1 1 -25 6   9  o 15.777  2.6574 2469.46    780.894   2424.52    1107.44   2513.91    1101.28   15.535  3.7370 15.819  3.6752 -0.2834845     5.241419  
1 1 1 -25 6   10 o 36.463  1.8281 12870.15   1283.19   13407.05   1549.71   11699.26   2288.58   37.199  2.1666 34.635  3.4682 2.564186       4.089270  
1 1 1 -25 6   11 o 35.216  3.3910 12086.23   2277.74   12086.23   2277.74   0.0000     0.0000    35.216  3.3910 ?       ?      0.000000       3.391015  
1 1 1 -25 6   12 o 56.432  2.1937 30796.78   2386.15   30796.78   2386.15   0.0000     0.0000    56.432  2.1937 ?       ?      0.000000       2.193665  
1 1 1 -25 6   13 o 55.123  2.5345 29402.80   2690.83   29402.80   2690.83   0.0000     0.0000    55.123  2.5345 ?       ?      0.000000       2.534457  
1 1 1 -25 6   14 o 23.357  1.9764 5305.38    883.122   5305.38    883.122   0.0000     0.0000    23.357  1.9764 ?       ?      0.000000       1.976396  
1 1 1 -25 6   15 o 23.088  1.9561 5184.10    863.986   5184.10    863.986   0.0000     0.0000    23.088  1.9561 ?       ?      0.000000       1.956124  
1 1 1 -25 6   16 o 60.604  3.7041 35597.12   4314.53   35597.12   4314.53   0.0000     0.0000    60.604  3.7041 ?       ?      0.000000       3.704119  
1 1 1 -25 7   1  f 36.240  2.3528 12734.90   1637.73   12644.39   2310.81   12826.24   2321.44   36.030  3.3597 36.292  3.3500 -0.2613029     4.744492  
1 1 1 -25 7   2  o 18.655  2.4255 3417.22    853.161   2936.44    1208.41   3895.05    1204.70   17.105  3.7607 19.825  3.2598 -2.719551      4.976902  
1 1 1 -25 7   3  o 41.214  2.3916 16456.71   1895.34   15266.56   2683.91   17640.69   2676.94   39.604  3.5467 42.616  3.2778 -3.012691      4.829345  
1 1 1 -25 7   4  o 49.484  2.0502 23684.91   1955.03   23517.38   2416.67   24002.17   3325.76   49.285  2.5477 49.735  3.4846 -0.4499550     4.316647  
1 1 1 -25 7   5  o 42.595  2.3955 17575.04   1962.64   20069.22   2774.33   15076.33   2776.86   45.479  3.1788 39.340  3.6984 6.138332       4.876764  
1 1 1 -25 7   6  o 48.864  1.9791 23093.06   1863.72   18727.01   3163.90   25413.05   2306.33   43.877  3.7704 51.248  2.3365 -7.371098      4.435626  
1 1 1 -25 7   7  o 23.839  2.3550 5541.20    1070.08   6558.86    1507.63   4508.04    1519.08   25.880  3.0766 21.282  3.8373 4.598677       4.918346  
1 1 1 -25 7   8  o 57.904  2.5531 32438.78   2847.97   29364.12   4032.66   35498.19   4022.65   55.013  3.8195 60.534  3.4554 -5.520760      5.150516  
1 1 1 -25 7   9  o 54.778  2.5161 29035.70   2654.64   33023.34   3769.42   25111.73   3739.20   58.384  3.3573 50.852  3.8358 7.532177       5.097518  
1 1 1 -25 7   10 o 48.962  1.8010 23179.63   1700.07   25139.09   2411.37   21243.09   2397.22   50.965  2.4572 46.828  2.6617 4.136528       3.622528  
1 1 1 -25 7   11 o 7.4923  3.0262 225.580    676.564   0.0000     0.0000    225.580    676.564   ?       ?      7.4923  3.0262 0.000000       3.026243  
1 1 1 -25 7   12 o 41.705  2.4013 16850.15   1925.85   16850.15   1925.85   0.0000     0.0000    41.705  2.4013 ?       ?      0.000000       2.401313  
1 1 1 -25 7   13 o 59.839  2.3006 34626.15   2653.66   34626.15   2653.66   0.0000     0.0000    59.839  2.3006 ?       ?      0.000000       2.300611  
1 1 1 -25 7   14 o 62.178  2.3514 37384.46   2818.47   37384.46   2818.47   0.0000     0.0000    62.178  2.3514 ?       ?      0.000000       2.351424  
1 1 1 -25 7   15 o 91.454  3.0986 80853.84   5464.65   80853.84   5464.65   0.0000     0.0000    91.454  3.0986 ?       ?      0.000000       3.098552  
1 1 1 -25 7   16 o 34.691  1.8127 11652.37   1210.23   11652.37   1210.23   0.0000     0.0000    34.691  1.8127 ?       ?      0.000000       1.812731  
1 1 1 -25 8   1  o 54.671  2.5295 28923.32   2663.50   28356.42   3756.81   29496.26   3776.77   54.070  3.6186 55.154  3.5649 -1.084290      5.079640  
1 1 1 -25 8   2  o 57.066  2.2255 31492.61   2447.88   30970.12   3096.65   32362.97   3996.71   56.562  2.8440 57.781  3.5996 -1.218952      4.587540  
1 1 1 -25 8   3  o 101.937 3.3035 100443.50  6494.75   96458.38   9191.83   104416.80  9178.12   99.833  4.7815 103.887 4.5860 -4.054695      6.625255  
1 1 1 -25 8   4  o 24.203  2.3442 5709.23    1081.98   7021.76    1536.58   4418.41    1523.81   26.797  3.0219 21.057  3.8905 5.739887       4.926247  
1 1 1 -25 8   5  o 30.298  2.3059 8915.12    1339.07   7120.05    1877.18   10774.94   1910.74   26.901  3.7122 33.269  3.0063 -6.368507      4.776885  
1 1 1 -25 8   6  o 70.174  2.7386 47623.13   3704.30   50491.52   5235.64   44748.09   5241.71   72.214  3.7673 67.957  4.0119 4.257004       5.503399  
1 1 1 -25 8   7  o 16.778  2.0378 2758.34    646.771   3123.49    798.013   2059.29    1104.13   17.828  2.3770 14.368  3.8862 3.460361       4.555529  
1 1 1 -25 8   8  o 77.097  2.8389 57473.45   4219.69   57915.31   5971.45   57032.74   5963.66   77.342  4.0117 76.747  4.0379 0.5945511      5.691898  
1 1 1 -25 8   9  o 28.849  2.3336 8089.16    1289.05   9626.64    1828.94   6571.52    1817.10   31.427  3.0519 25.818  3.7543 5.608683       4.838269  
1 1 1 -25 8   10 o 15.185  3.7052 2315.93    1076.82   0.0000     0.0000    2315.93    1076.82   ?       ?      15.185  3.7052 0.000000       3.705208  
1 1 1 -25 8   11 o 78.602  2.8681 59737.57   4346.47   56869.82   6173.57   62556.19   6120.46   76.629  4.1876 80.392  3.9544 -3.762505      5.759623  
1 1 1 -25 8   12 o 52.784  3.5719 27026.88   3619.69   27026.88   3619.69   0.0000     0.0000    52.784  3.5719 ?       ?      0.000000       3.571909  
1 1 1 -25 8   13 o 84.875  2.8711 69639.11   4699.35   69639.11   4699.35   0.0000     0.0000    84.875  2.8711 ?       ?      0.000000       2.871144  
1 1 1 -25 8   14 o 79.241  2.6182 60697.52   4001.08   60697.52   4001.08   0.0000     0.0000    79.241  2.6182 ?       ?      0.000000       2.618157  
1 1 1 -25 8   15 o 105.669 3.3665 107928.10  6861.17   107928.10  6861.17   0.0000     0.0000    105.669 3.3665 ?       ?      0.000000       3.366477  
1 1 1 -25 8   16 o 30.648  2.3688 9124.02    1391.18   9124.02    1391.18   0.0000     0.0000    30.648  2.3688 ?       ?      0.000000       2.368844  
1 1 1 -25 9   1  o 73.779  2.8042 52636.89   3988.22   55400.49   5626.12   49845.48   5654.37   75.647  3.8639 71.731  4.0988 3.916183       5.632977  
1 1 1 -25 9   2  o 23.315  2.3483 5302.03    1042.94   5655.25    1474.26   4948.15    1475.64   23.980  3.2685 22.365  3.5338 1.615131       4.813595  
1 1 1 -25 9   3  o 82.714  2.7093 66134.28   4321.99   68696.12   6117.32   63580.98   6107.12   84.262  3.7688 81.051  3.9132 3.211143       5.432948  
1 1 1 -25 9   4  o 35.972  2.3547 12548.32   1626.82   11574.58   2306.63   13512.06   2294.75   34.443  3.5171 37.269  3.2198 -2.825916      4.768347  
1 1 1 -25 9   5  o 51.838  2.1496 25992.64   2147.28   23783.90   2679.52   29956.84   3589.74   49.550  2.8117 55.598  3.3590 -6.047722      4.380454  
1 1 1 -25 9   6  o 22.500  2.3735 4942.58    1015.81   4234.12    1433.29   5657.59    1439.89   20.623  3.7364 23.996  3.1858 -3.373068      4.910188  
1 1 1 -25 9   7  o 89.214  2.9761 76938.63   5120.42   76957.00   7064.96   76918.29   7431.70   89.179  4.1133 89.146  4.3297 0.3272247E-01  5.972038  
1 1 1 -25 9   8  o 41.684  3.3901 16889.30   2705.51   0.0000     0.0000    16889.30   2705.51   ?       ?      41.684  3.3901 0.000000       3.390064  
1 1 1 -25 9   9  o 59.973  2.2575 34779.57   2609.98   36055.27   3344.64   32793.11   4173.66   61.040  2.8451 58.156  3.7359 2.883469       4.695914  
1 1 1 -25 9   10 o 51.973  2.4855 26142.43   2487.47   24348.69   3531.53   27908.58   3504.26   50.081  3.6771 53.654  3.3994 -3.572918      5.007689  
1 1 1 -25 9   11 o 42.226  2.3941 17272.66   1944.31   15125.31   2765.37   19371.94   2734.24   39.407  3.6762 44.677  3.1900 -5.270077      4.867259  
1 1 1 -25 9   12 o 58.040  2.5605 32590.83   2862.91   33671.67   4073.88   31536.23   4024.11   58.942  3.5960 57.030  3.6732 1.911758       5.140455  
1 1 1 -25 9   13 o 25.771  1.8796 6447.04    929.019   6447.04    929.019   0.0000     0.0000    25.771  1.8796 ?       ?      0.000000       1.879590  
1 1 1 -25 9   14 o 36.330  1.8697 12778.57   1307.37   12778.57   1307.37   0.0000     0.0000    36.330  1.8697 ?       ?      0.000000       1.869674  
1 1 1 -25 9   15 o 29.042  1.8609 8177.54    1038.21   8177.54    1038.21   0.0000     0.0000    29.042  1.8609 ?       ?      0.000000       1.860904  
1 1 1 -25 10  1  o 91.038  3.0350 80117.64   5328.40   72910.65   7356.20   88072.78   7728.58   86.784  4.4036 95.411  4.2047 -8.627754      6.088638  
1 1 1 -25 10  2  o 7.4003  2.5571 475.379    444.259   776.349    624.555   167.127    632.066   9.1951  3.0321 7.1131  2.9058 2.082035       4.199664  
1 1 1 -25 10  3  o 37.127  2.3611 13363.75   1684.11   14948.10   2387.18   11793.88   2376.25   39.217  3.1792 34.764  3.5911 4.453159       4.796202  
1 1 1 -25 10  4  o 48.274  2.4588 22560.33   2284.72   21665.50   3239.91   23445.46   3222.32   47.233  3.5785 49.157  3.4156 -1.924236      4.946934  
1 1 1 -25 10  5  o 42.505  1.9183 17481.07   1570.63   18320.17   2803.46   17097.21   1896.15   43.427  3.3691 42.013  2.3463 1.413925       4.105580  
1 1 1 -25 10  6  o 96.335  3.1908 89711.48   5928.16   91417.84   8390.39   88010.56   8376.99   97.197  4.4820 95.361  4.5619 1.836250       6.395252  
1 1 1 -25 10  7  o 29.466  2.1365 8427.86    1207.53   0.0000     0.0000    8427.86    1207.53   ?       ?      29.466  2.1365 0.000000       2.136534  
1 1 1 -25 10  8  o 69.877  2.7282 47220.47   3674.57   50789.43   5201.08   43663.70   5192.18   72.429  3.7309 67.125  4.0238 5.304245       5.487341  
1 1 1 -25 10  9  o 64.361  2.3619 40051.91   2930.71   41519.08   3804.21   37909.88   4596.61   65.503  3.0153 62.541  3.8240 2.962307       4.869872  
1 1 1 -25 10  10 o 103.955 3.3214 104455.30  6659.51   103096.10  9437.43   105803.30  9398.63   103.220 4.7471 104.573 4.6656 -1.352943      6.656047  
1 1 1 -25 10  11 o 46.498  2.4272 20934.28   2171.99   21549.93   3089.30   20332.49   3054.32   47.118  3.4183 45.755  3.4827 1.362347       4.879978  
1 1 1 -25 10  12 o 49.371  2.4578 23594.76   2336.02   22439.22   3324.98   24721.10   3282.71   48.071  3.6079 50.485  3.3866 -2.413490      4.948328  
1 1 1 -25 10  13 o 21.489  2.4411 4516.54    995.124   4516.54    995.124   0.0000     0.0000    21.489  2.4411 ?       ?      0.000000       2.441091  
1 1 1 -25 10  14 o 39.601  1.8602 15176.75   1418.67   15176.75   1418.67   0.0000     0.0000    39.601  1.8602 ?       ?      0.000000       1.860180  
1 1 1 -25 10  15 o 19.116  2.5103 3589.09    904.348   3589.09    904.348   0.0000     0.0000    19.116  2.5103 ?       ?      0.000000       2.510339  
1 1 1 -25 11  1  o 51.318  2.4874 25489.26   2457.85   27593.57   3458.02   23340.82   3494.10   53.350  3.3736 49.024  3.7183 4.325943       5.020629  
1 1 1 -25 11  2  o 21.549  1.7070 4512.21    704.612   2969.35    1293.19   5163.65    840.299   17.193  3.9744 23.046  1.9050 -5.853621      4.407350  
1 1 1 -25 11  3  o 35.005  2.3476 11885.48   1577.83   10791.96   2231.34   12979.11   2231.45   33.244  3.5294 36.523  3.1958 -3.278744      4.761295  
1 1 1 -25 11  4  o 35.836  2.3543 12454.15   1620.35   13326.61   2299.95   11594.35   2283.19   37.008  3.2511 34.477  3.4766 2.530804       4.759854  
1 1 1 -25 11  5  o 49.836  3.5063 24100.51   3353.08   0.0000     0.0000    24100.51   3353.08   ?       ?      49.836  3.5063 0.000000       3.506339  
1 1 1 -25 11  6  o 45.924  2.4298 20421.73   2147.32   21327.13   3046.75   19528.09   3026.88   46.874  3.3886 44.832  3.5243 2.041843       4.889090  
1 1 1 -25 11  7  o 45.402  2.4232 19960.89   2116.96   22321.92   3000.11   17619.56   2987.58   47.970  3.2578 42.559  3.6708 5.410976       4.907976  
1 1 1 -25 11  8  o 66.510  2.4122 42771.01   3093.23   38862.62   4821.78   45504.31   4032.30   63.317  3.9632 68.580  3.0522 -5.263355      5.002285  
1 1 1 -25 11  9  o 73.078  2.7762 51641.97   3910.86   54426.05   5539.81   48875.96   5521.81   74.978  3.8386 71.031  4.0421 3.947578       5.574353  
1 1 1 -25 11  10 o 62.501  2.3473 37773.73   2828.20   36812.73   3656.61   39204.61   4461.89   61.668  3.0801 63.614  3.6472 -1.946747      4.773787  
1 1 1 -25 11  11 o 38.198  2.3582 14142.78   1731.15   13073.97   2456.13   15197.91   2440.37   36.628  3.5153 39.542  3.2237 -2.913559      4.769679  
1 1 1 -25 11  12 o 28.002  2.3486 7624.44    1258.38   7095.82    1791.02   8139.81    1768.42   26.877  3.5363 28.854  3.2289 -1.976826      4.788617  
1 1 1 -25 11  13 o 39.488  3.4055 15168.75   2571.66   15168.75   2571.66   0.0000     0.0000    39.488  3.4055 ?       ?      0.000000       3.405482  
1 1 1 -25 11  14 o 51.960  2.5042 26130.16   2505.48   26130.16   2505.48   0.0000     0.0000    51.960  2.5042 ?       ?      0.000000       2.504233  
1 1 1 -25 12  1  o 59.147  2.5843 33844.94   2944.76   35469.29   4141.82   32184.47   4187.61   60.503  3.5605 57.609  3.7850 2.894138       5.196439  
1 1 1 -25 12  2  o 17.603  2.3923 3047.01    792.232   2755.43    1088.53   3375.41    1155.21   16.579  3.5092 18.408  3.3739 -1.828403      4.868043  
1 1 1 -25 12  3  o 33.572  2.3408 10935.77   1508.15   8965.58    2128.76   12921.13   2136.94   30.243  3.7233 36.452  3.0639 -6.208963      4.821861  
1 1 1 -25 12  4  o 42.686  3.4150 17707.17   2791.77   0.0000     0.0000    17707.17   2791.77   ?       ?      42.686  3.4150 0.000000       3.415033  
1 1 1 -25 12  5  o 67.058  2.7030 43491.54   3493.34   46617.86   4956.67   40406.10   4924.15   69.383  3.7127 64.566  3.9683 4.817230       5.434257  
1 1 1 -25 12  6  o 46.385  2.4383 20833.00   2176.52   23044.64   3093.10   18663.85   3063.25   48.740  3.3056 43.812  3.6536 4.928066       4.927082  
1 1 1 -25 12  7  o 52.990  2.1844 27159.95   2230.64   24428.05   2797.88   31925.62   3695.37   50.214  2.8975 57.403  3.3480 -7.188950      4.427709  
1 1 1 -25 12  8  o 88.881  3.0538 76370.97   5233.97   77070.07   7413.38   75676.14   7390.57   89.235  4.3146 88.421  4.3413 0.8138657      6.120680  
1 1 1 -25 12  9  o 43.912  2.4061 18675.18   2032.67   19362.19   2881.77   17994.95   2867.55   44.653  3.3666 43.029  3.4805 1.623764       4.842311  
1 1 1 -25 12  10 o 46.753  1.9996 21145.54   1801.27   20803.04   2218.28   21808.52   3086.25   46.349  2.4874 47.403  3.3938 -1.053833      4.207696  
1 1 1 -25 12  11 o 10.258  2.7209 1051.94    547.769   902.487    713.970   1265.77    854.036   9.8870  3.2410 11.460  3.5202 -1.573020      4.784983  
1 1 1 -25 12  12 o 39.815  2.3679 15361.33   1812.49   14517.76   2574.21   16190.70   2552.45   38.618  3.4893 40.818  3.2652 -2.200119      4.778778  
1 1 1 -25 12  13 o 39.459  3.4004 15145.95   2565.94   15145.95   2565.94   0.0000     0.0000    39.459  3.4004 ?       ?      0.000000       3.400386  
1 1 1 -25 13  1  o 41.866  2.3880 16980.19   1922.77   17839.89   2699.66   16095.13   2739.18   42.857  3.2869 40.675  3.5218 2.182285       4.817309  
1 1 1 -25 13  2  o 58.877  2.2531 33521.82   2557.11   33773.68   3245.02   33109.23   4153.44   59.072  2.8529 58.439  3.6992 0.6327515      4.671527  
1 1 1 -25 13  3  o 45.957  1.9470 20430.80   1724.09   19037.06   3000.59   21117.72   2106.54   44.260  3.5399 46.707  2.3429 -2.446152      4.245022  
1 1 1 -25 13  4  o 26.191  2.3358 6676.29    1169.05   6291.43    1654.13   7060.37    1652.45   25.288  3.4792 26.844  3.2538 -1.555805      4.763613  
1 1 1 -25 13  5  o 65.558  2.4586 41558.91   3107.27   47845.72   4881.02   37274.98   4029.18   70.299  3.6073 62.039  3.3757 8.259949       4.940434  
1 1 1 -25 13  6  o 81.279  2.9306 63874.22   4592.52   67904.79   6514.58   59892.21   6475.22   83.762  4.0392 78.640  4.2798 5.121872       5.884849  
1 1 1 -25 13  7  o 53.515  2.0845 27695.00   2150.15   30005.73   2692.00   23623.36   3573.43   55.688  2.5096 49.317  3.7808 6.370804       4.537872  
1 1 1 -25 13  8  o 88.770  2.9748 76176.61   5092.61   76836.33   7416.90   75588.16   7004.84   89.099  4.3233 88.381  4.1153 0.7184372      5.968849  
1 1 1 -25 13  9  o 62.365  2.6242 37622.31   3153.56   38757.04   4475.15   36503.02   4444.62   63.247  3.6797 61.369  3.7684 1.878498       5.266993  
1 1 1 -25 13  10 o 44.724  2.4078 19370.09   2071.97   20157.76   2945.01   18598.06   2915.62   45.566  3.3706 43.749  3.4796 1.816879       4.844413  
1 1 1 -25 13  11 o 12.085  2.8043 1467.25    641.827   1260.27    889.539   1692.02    926.980   11.496  3.6028 13.036  3.5753 -1.540395      5.075780  
1 1 1 -25 13  12 o 30.962  3.2939 9361.65    1939.39   9361.65    1939.39   0.0000     0.0000    30.962  3.2939 ?       ?      0.000000       3.293918  
1 1 1 -25 14  1  o 15.787  2.4866 2465.26    733.058   2968.48    1030.51   1949.76    1043.00   17.257  3.2103 13.979  3.7754 3.277491       4.955810  
1 1 1 -25 14  2  o 48.553  1.7616 22793.04   1649.06   25134.89   2329.57   20440.90   2334.69   50.965  2.3734 45.934  2.6430 5.030743       3.552287  
1 1 1 -25 14  3  o 42.013  2.3929 17099.06   1933.48   14188.62   2721.71   20064.24   2747.19   38.150  3.7423 45.475  3.1475 -7.325432      4.889982  
1 1 1 -25 14  4  o 11.603  2.4608 1349.75    534.316   2043.41    867.140   925.182    678.406   14.265  3.2239 9.8986  3.1521 4.365920       4.508764  
1 1 1 -25 14  5  o 10.456  2.7247 1094.66    555.653   1309.91    787.497   881.245    784.138   11.535  3.3425 9.9763  3.3989 1.558623       4.767041  
1 1 1 -25 14  6  o 59.159  2.5928 33859.46   2955.06   37130.61   4195.77   30639.82   4162.60   61.910  3.5238 56.198  3.8588 5.712307       5.225715  
1 1 1 -25 14  7  o 19.847  2.4110 3859.60    905.182   4519.68    1292.89   3224.97    1267.72   21.395  3.2295 17.938  3.7790 3.457134       4.970965  
1 1 1 -25 14  8  o 58.337  2.2071 32908.13   2482.01   35125.71   3155.56   29310.44   4019.28   60.252  2.7189 54.963  3.8102 5.288944       4.680808  
1 1 1 -25 14  9  o 34.884  2.3500 11803.75   1573.89   11902.58   2232.38   11706.07   2219.31   34.949  3.3484 34.656  3.3580 0.2933006      4.742169  
1 1 1 -25 14  10 o 52.214  2.4848 26385.37   2498.41   26787.19   3562.37   25996.40   3504.90   52.552  3.5306 51.767  3.5269 0.7848129      4.990440  
1 1 1 -25 14  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -25 15  1  o 41.916  2.3741 17019.53   1913.92   14707.71   2692.09   19382.22   2721.54   38.859  3.6293 44.690  3.1740 -5.831337      4.821460  
1 1 1 -25 15  2  o 35.156  1.8060 11965.87   1222.03   11273.02   1441.44   13736.37   2304.24   34.097  2.2008 37.580  3.2055 -3.483349      3.888283  
1 1 1 -25 15  3  o 72.952  2.6141 51455.61   3676.99   56809.19   5583.77   47356.60   4885.91   76.609  3.7859 69.937  3.6299 6.672127       5.244923  
1 1 1 -25 15  4  o 39.661  2.3760 15243.54   1811.50   13853.61   2553.37   16652.09   2570.41   37.711  3.5477 41.401  3.2407 -3.689732      4.805022  
1 1 1 -25 15  5  o 40.725  1.8486 16047.56   1450.09   16438.70   1742.24   15165.66   2616.07   41.202  2.1975 39.479  3.4664 1.723160       4.104307  
1 1 1 -25 15  6  o 26.990  2.3359 7086.50    1205.54   5651.48    1707.96   8511.27    1701.84   23.893  3.8308 29.534  3.0265 -5.640974      4.882098  
1 1 1 -25 15  7  o 39.925  2.3833 15446.66   1829.22   17213.06   2601.97   13720.59   2572.10   42.098  3.2250 37.524  3.5932 4.574120       4.828261  
1 1 1 -25 15  8  o 16.645  2.5301 2736.22    787.698   2313.69    1114.60   3157.79    1113.34   15.184  3.8082 17.792  3.3635 -2.607634      5.080930  
1 1 1 -25 15  9  o 43.352  3.4401 18261.46   2856.51   18261.46   2856.51   0.0000     0.0000    43.352  3.4401 ?       ?      0.000000       3.440124  
1 1 1 -25 15  10 o 68.020  3.2261 44775.78   4225.78   0.0000     0.0000    44775.78   4225.78   ?       ?      68.020  3.2261 0.000000       3.226140  
1 1 1 -25 16  1  o 77.056  2.8520 57413.07   4236.82   51614.14   5955.11   63357.01   6029.12   72.988  4.2431 80.910  3.8698 -7.921768      5.742736  
1 1 1 -25 16  2  o 61.024  2.3370 36011.56   2749.12   39824.87   4373.88   33521.36   3534.54   64.123  3.5458 58.837  3.1218 5.286079       4.724272  
1 1 1 -25 16  3  o 12.570  2.2391 1571.90    523.643   1702.84    649.852   1329.47    884.227   13.042  2.6701 11.727  3.5781 1.315171       4.464559  
1 1 1 -25 16  4  o 9.0908  2.6791 809.584    502.189   1086.95    699.414   514.422    721.504   10.568  3.1734 8.5593  3.2172 2.008904       4.518898  
1 1 1 -25 16  5  o 35.610  2.3489 12297.69   1606.29   11182.80   2265.89   13423.95   2277.43   33.849  3.5175 37.147  3.2059 -3.298668      4.759301  
1 1 1 -25 16  6  o 41.245  1.9579 16463.15   1555.07   14691.42   1876.12   20352.55   2779.73   38.925  2.5091 45.801  3.1621 -6.875946      4.036609  
1 1 1 -25 16  7  o 32.492  1.7230 10222.61   1077.31   10490.66   1271.60   9540.92    2027.83   32.900  2.0110 31.248  3.4159 1.652142       3.963923  
1 1 1 -25 16  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -25 17  1  o 36.571  3.3188 13020.52   2318.46   13020.52   2318.46   0.0000     0.0000    36.571  3.3188 ?       ?      0.000000       3.318844  
1 1 1 -25 17  2  o 38.726  2.3620 14535.31   1758.12   11632.25   2463.18   17550.28   2510.21   34.504  3.7571 42.521  3.0777 -8.017143      4.856756  
1 1 1 -25 17  3  o 31.919  2.3295 9890.25    1426.06   9344.92    1995.47   10459.48   2038.72   30.923  3.3973 32.750  3.2670 -1.826422      4.713292  
1 1 1 -25 17  4  o 6.2286  2.3685 258.812    393.708   558.045    541.132   -77.7394   573.884   8.0817  2.8205 6.1313  2.6492 1.950419       3.869541  
1 1 1 -25 17  5  o 31.680  2.3291 9743.20    1414.98   9546.46    1990.88   9944.02    2011.43   31.264  3.3496 31.920  3.3110 -0.6556835     4.709841  
1 1 1 -24 -4  10 o 52.845  2.5578 27028.21   2602.58   27028.21   2602.58   0.0000     0.0000    52.845  2.5578 ?       ?      0.000000       2.557792  
1 1 1 -24 -4  11 o 57.692  2.6245 32205.67   2916.44   32205.67   2916.44   0.0000     0.0000    57.692  2.6245 ?       ?      0.000000       2.624487  
1 1 1 -24 -4  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -24 -4  13 o 32.508  2.4187 10260.48   1507.58   10260.48   1507.58   0.0000     0.0000    32.508  2.4187 ?       ?      0.000000       2.418740  
1 1 1 -24 -3  6  o 14.852  3.2415 2213.48    903.583   2213.48    903.583   0.0000     0.0000    14.852  3.2415 ?       ?      0.000000       3.241462  
1 1 1 -24 -3  7  o 68.724  2.7572 45678.48   3651.98   45678.48   3651.98   0.0000     0.0000    68.724  2.7572 ?       ?      0.000000       2.757241  
1 1 1 -24 -3  8  o 16.864  2.4713 2804.47    780.944   2804.47    780.944   0.0000     0.0000    16.864  2.4713 ?       ?      0.000000       2.471268  
1 1 1 -24 -3  9  o 55.660  2.5675 29978.88   2752.44   29978.88   2752.44   0.0000     0.0000    55.660  2.5675 ?       ?      0.000000       2.567521  
1 1 1 -24 -3  10 o 12.229  3.0820 1500.59    727.511   1500.59    727.511   0.0000     0.0000    12.229  3.0820 ?       ?      0.000000       3.081996  
1 1 1 -24 -3  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -24 -3  12 o 28.715  1.9471 7998.25    1073.38   7998.25    1073.38   0.0000     0.0000    28.715  1.9471 ?       ?      0.000000       1.947137  
1 1 1 -24 -3  13 o 39.153  2.4025 14858.41   1807.90   14858.41   1807.90   0.0000     0.0000    39.153  2.4025 ?       ?      0.000000       2.402539  
1 1 1 -24 -3  14 o 23.920  1.8046 5556.37    827.490   5556.37    827.490   0.0000     0.0000    23.920  1.8046 ?       ?      0.000000       1.804616  
1 1 1 -24 -3  15 o 36.389  2.3971 12841.69   1675.18   12841.69   1675.18   0.0000     0.0000    36.389  2.3971 ?       ?      0.000000       2.397095  
1 1 1 -24 -3  16 f 10.912  3.7639 1036.27    962.384   1036.27    962.384   0.0000     0.0000    10.912  3.7639 ?       ?      0.000000       3.763923  
1 1 1 -24 -2  4  o 29.990  3.5069 8803.55    1992.80   8803.55    1992.80   0.0000     0.0000    29.990  3.5069 ?       ?      0.000000       3.506881  
1 1 1 -24 -2  5  o 33.158  2.4670 10674.97   1568.40   10674.97   1568.40   0.0000     0.0000    33.158  2.4670 ?       ?      0.000000       2.466979  
1 1 1 -24 -2  6  o 28.859  2.5351 8104.07    1398.56   8104.07    1398.56   0.0000     0.0000    28.859  2.5351 ?       ?      0.000000       2.535124  
1 1 1 -24 -2  7  o 38.022  2.4858 14019.14   1815.25   14019.14   1815.25   0.0000     0.0000    38.022  2.4858 ?       ?      0.000000       2.485765  
1 1 1 -24 -2  8  o 44.756  1.8021 19373.23   1554.44   19373.23   1554.44   0.0000     0.0000    44.756  1.8021 ?       ?      0.000000       1.802122  
1 1 1 -24 -2  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -24 -2  10 o 52.053  2.5060 26224.19   2511.75   26224.19   2511.75   0.0000     0.0000    52.053  2.5060 ?       ?      0.000000       2.505972  
1 1 1 -24 -2  11 o 49.186  2.4689 23419.04   2337.67   23419.04   2337.67   0.0000     0.0000    49.186  2.4689 ?       ?      0.000000       2.468919  
1 1 1 -24 -2  12 o 25.698  1.9326 6412.75    952.096   6412.75    952.096   0.0000     0.0000    25.698  1.9326 ?       ?      0.000000       1.932625  
1 1 1 -24 -2  13 o 6.4148  2.6111 145.730    508.146   145.730    508.146   0.0000     0.0000    6.4148  2.6111 ?       ?      0.000000       2.611076  
1 1 1 -24 -2  14 o 6.8363  2.7110 234.073    532.820   234.073    532.820   0.0000     0.0000    6.8363  2.7110 ?       ?      0.000000       2.711015  
1 1 1 -24 -2  15 o 32.089  1.9569 9980.06    1206.98   9980.06    1206.98   0.0000     0.0000    32.089  1.9569 ?       ?      0.000000       1.956947  
1 1 1 -24 -2  16 o 80.795  2.9105 63115.50   4534.00   63115.50   4534.00   0.0000     0.0000    80.795  2.9105 ?       ?      0.000000       2.910549  
1 1 1 -24 -2  17 o 20.732  3.7654 4279.72    1452.07   4279.72    1452.07   0.0000     0.0000    20.732  3.7654 ?       ?      0.000000       3.765372  
1 1 1 -24 -1  2  o 41.083  2.4563 16356.19   1939.97   14801.13   2737.17   17925.81   2749.95   38.978  3.6798 42.957  3.3411 -3.978481      4.970294  
1 1 1 -24 -1  3  o 33.777  1.9906 11054.45   1292.69   11132.97   1583.00   10897.28   2239.61   33.868  2.4366 33.408  3.5243 0.4591827      4.284578  
1 1 1 -24 -1  4  f 40.840  2.4468 16163.28   1921.00   14068.78   2705.72   18292.15   2727.82   37.987  3.7365 43.401  3.2788 -5.413475      4.971112  
1 1 1 -24 -1  5  o 39.247  2.4129 14929.97   1820.04   13048.30   2617.96   16690.17   2532.04   36.567  3.7607 41.452  3.1874 -4.885193      4.929740  
1 1 1 -24 -1  6  o 20.885  2.5824 4276.21    1019.43   4276.21    1019.43   0.0000     0.0000    20.885  2.5824 ?       ?      0.000000       2.582444  
1 1 1 -24 -1  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -24 -1  8  o 34.516  2.4553 11562.06   1625.95   11562.06   1625.95   0.0000     0.0000    34.516  2.4553 ?       ?      0.000000       2.455271  
1 1 1 -24 -1  9  o 12.246  2.8874 1506.71    671.667   1506.71    671.667   0.0000     0.0000    12.246  2.8874 ?       ?      0.000000       2.887374  
1 1 1 -24 -1  10 o 18.481  2.5900 3362.44    899.033   3362.44    899.033   0.0000     0.0000    18.481  2.5900 ?       ?      0.000000       2.589953  
1 1 1 -24 -1  11 o 21.080  2.4880 4350.59    993.361   4350.59    993.361   0.0000     0.0000    21.080  2.4880 ?       ?      0.000000       2.487969  
1 1 1 -24 -1  12 o 21.751  2.4691 4627.24    1018.84   4627.24    1018.84   0.0000     0.0000    21.751  2.4691 ?       ?      0.000000       2.469103  
1 1 1 -24 -1  13 o 30.158  2.3730 8836.59    1370.97   8836.59    1370.97   0.0000     0.0000    30.158  2.3730 ?       ?      0.000000       2.373048  
1 1 1 -24 -1  14 o 10.295  3.0541 1036.05    650.867   1036.05    650.867   0.0000     0.0000    10.295  3.0541 ?       ?      0.000000       3.054085  
1 1 1 -24 -1  15 o 52.938  2.1804 27106.27   2224.37   27106.27   2224.37   0.0000     0.0000    52.938  2.1804 ?       ?      0.000000       2.180428  
1 1 1 -24 -1  16 o 41.554  2.4154 16729.79   1929.96   16729.79   1929.96   0.0000     0.0000    41.554  2.4154 ?       ?      0.000000       2.415354  
1 1 1 -24 -1  17 o 23.503  2.0773 5375.79    933.176   5375.79    933.176   0.0000     0.0000    23.503  2.0773 ?       ?      0.000000       2.077264  
1 1 1 -24 -1  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -24 0   1  o 56.760  2.5880 31173.69   2829.37   31497.65   4012.18   30853.22   3990.57   56.996  3.6645 56.406  3.6835 0.5897408      5.195844  
1 1 1 -24 0   2  o 29.038  2.4601 8200.23    1366.60   7510.38    1924.42   8902.04    1941.03   27.643  3.6974 30.173  3.3896 -2.529861      5.015994  
1 1 1 -24 0   3  o 7.6949  3.0732 275.342    689.429   -48.7640   1034.15   534.625    924.964   8.4100  3.5937 9.3457  3.6109 -0.9356833     5.094446  
1 1 1 -24 0   4  o 25.512  2.1159 6328.09    1033.14   6010.15    1274.72   6936.76    1763.76   24.801  2.7052 26.571  3.5240 -1.769285      4.442634  
1 1 1 -24 0   5  o 20.264  3.0513 4053.83    1157.07   4053.83    1157.07   0.0000     0.0000    20.264  3.0513 ?       ?      0.000000       3.051317  
1 1 1 -24 0   6  o 39.215  3.4741 14965.50   2603.77   0.0000     0.0000    14965.50   2603.77   ?       ?      39.215  3.4741 0.000000       3.474056  
1 1 1 -24 0   7  o 12.714  2.6867 1620.26    638.993   1620.26    638.993   0.0000     0.0000    12.714  2.6867 ?       ?      0.000000       2.686717  
1 1 1 -24 0   8  o 17.711  2.5792 3092.77    856.302   3092.77    856.302   0.0000     0.0000    17.711  2.5792 ?       ?      0.000000       2.579187  
1 1 1 -24 0   9  o 40.323  2.3936 15755.55   1855.55   15755.55   1855.55   0.0000     0.0000    40.323  2.3936 ?       ?      0.000000       2.393579  
1 1 1 -24 0   10 o 21.432  2.4497 4493.22    995.718   4493.22    995.718   0.0000     0.0000    21.432  2.4497 ?       ?      0.000000       2.449673  
1 1 1 -24 0   11 o 62.799  2.6343 38147.40   3187.70   38147.40   3187.70   0.0000     0.0000    62.799  2.6343 ?       ?      0.000000       2.634287  
1 1 1 -24 0   12 o 28.480  1.8941 7866.54    1035.86   7866.54    1035.86   0.0000     0.0000    28.480  1.8941 ?       ?      0.000000       1.894149  
1 1 1 -24 0   13 o 48.263  2.0527 22533.06   1908.85   22533.06   1908.85   0.0000     0.0000    48.263  2.0527 ?       ?      0.000000       2.052660  
1 1 1 -24 0   14 o 29.107  2.3773 8235.20    1324.70   8235.20    1324.70   0.0000     0.0000    29.107  2.3773 ?       ?      0.000000       2.377333  
1 1 1 -24 0   15 o 7.1671  2.7963 294.812    558.842   294.812    558.842   0.0000     0.0000    7.1671  2.7963 ?       ?      0.000000       2.796252  
1 1 1 -24 0   16 o 12.489  3.0266 1566.79    722.260   1566.79    722.260   0.0000     0.0000    12.489  3.0266 ?       ?      0.000000       3.026578  
1 1 1 -24 0   17 o 12.336  3.0366 1527.99    718.456   1527.99    718.456   0.0000     0.0000    12.336  3.0366 ?       ?      0.000000       3.036584  
1 1 1 -24 0   18 o 34.348  3.4556 11507.07   2261.04   11507.07   2261.04   0.0000     0.0000    34.348  3.4556 ?       ?      0.000000       3.455557  
1 1 1 -24 0   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -24 1   1  o 72.392  2.8040 50679.03   3912.75   48688.68   5537.23   52663.96   5529.69   70.893  4.0615 73.748  3.8964 -2.855362      5.628261  
1 1 1 -24 1   2  f 16.659  2.8563 2755.72    885.877   1832.90    1246.59   3697.24    1259.15   13.803  4.2554 19.268  3.5133 -5.465139      5.518273  
1 1 1 -24 1   3  f 11.273  3.1539 1261.11    713.433   1187.82    1017.10   1332.09    1000.99   11.498  3.8713 11.918  3.8323 -0.4201088     5.447386  
1 1 1 -24 1   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -24 1   5  o 21.543  2.0234 4521.11    831.981   6037.47    1546.72   3903.74    986.919   24.785  3.3144 19.935  2.6275 4.850344       4.229529  
1 1 1 -24 1   6  o 31.385  2.3438 9564.31    1410.32   9563.06    1997.76   9565.55    1991.26   31.290  3.3585 31.296  3.3465 -0.5386353E-02 4.741183  
1 1 1 -24 1   7  o 35.240  2.3557 12045.28   1594.01   12318.80   2263.15   11776.01   2245.50   35.562  3.3342 34.757  3.3883 0.8045654      4.753686  
1 1 1 -24 1   8  o 41.373  3.4244 16641.75   2711.61   16641.75   2711.61   0.0000     0.0000    41.373  3.4244 ?       ?      0.000000       3.424401  
1 1 1 -24 1   9  o 36.366  2.3690 12824.03   1654.70   12824.03   1654.70   0.0000     0.0000    36.366  2.3690 ?       ?      0.000000       2.369020  
1 1 1 -24 1   10 o 20.146  2.4840 3978.73    946.017   3978.73    946.017   0.0000     0.0000    20.146  2.4840 ?       ?      0.000000       2.484019  
1 1 1 -24 1   11 o 40.676  1.6463 16002.42   1290.55   16002.42   1290.55   0.0000     0.0000    40.676  1.6463 ?       ?      0.000000       1.646282  
1 1 1 -24 1   12 o 54.531  2.5250 28775.60   2651.95   28775.60   2651.95   0.0000     0.0000    54.531  2.5250 ?       ?      0.000000       2.525048  
1 1 1 -24 1   13 o 12.056  2.8574 1460.29    655.052   1460.29    655.052   0.0000     0.0000    12.056  2.8574 ?       ?      0.000000       2.857362  
1 1 1 -24 1   14 o 11.072  2.9783 1223.77    650.653   1223.77    650.653   0.0000     0.0000    11.072  2.9783 ?       ?      0.000000       2.978301  
1 1 1 -24 1   15 o 66.951  2.6859 43352.81   3465.79   43352.81   3465.79   0.0000     0.0000    66.951  2.6859 ?       ?      0.000000       2.685933  
1 1 1 -24 1   16 o 22.190  2.4972 4814.60    1051.56   4814.60    1051.56   0.0000     0.0000    22.190  2.4972 ?       ?      0.000000       2.497215  
1 1 1 -24 1   17 o 61.414  2.1390 36464.16   2533.01   36464.16   2533.01   0.0000     0.0000    61.414  2.1390 ?       ?      0.000000       2.138953  
1 1 1 -24 1   18 o 57.826  2.2757 32337.93   2536.43   32337.93   2536.43   0.0000     0.0000    57.826  2.2757 ?       ?      0.000000       2.275739  
1 1 1 -24 1   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -24 2   1  o 39.357  2.4401 15014.51   1845.52   14807.88   2613.89   15219.92   2606.05   39.003  3.5077 39.552  3.4462 -0.5486526     4.917346  
1 1 1 -24 2   2  o 62.733  3.7750 38137.93   4552.31   38137.93   4552.31   0.0000     0.0000    62.733  3.7750 ?       ?      0.000000       3.775047  
1 1 1 -24 2   3  o 36.590  3.4492 13042.49   2408.53   0.0000     0.0000    13042.49   2408.53   ?       ?      36.590  3.4492 0.000000       3.449190  
1 1 1 -24 2   4  o 31.640  2.3286 9718.80    1412.87   10077.35   1992.45   9356.15    2003.80   32.141  3.2548 30.941  3.4100 1.200386       4.713972  
1 1 1 -24 2   5  o 38.203  2.3530 14146.39   1727.57   14273.09   2436.26   14018.25   2450.11   38.303  3.3265 37.952  3.3782 0.3506393      4.741067  
1 1 1 -24 2   6  o 26.056  2.3629 6609.49    1176.08   5712.00    1664.09   7505.12    1662.36   24.042  3.7027 27.699  3.1644 -3.656837      4.870656  
1 1 1 -24 2   7  o 61.049  2.3015 36038.57   2708.61   36719.18   3487.68   35004.18   4299.60   61.596  2.9404 60.094  3.7231 1.502388       4.744238  
1 1 1 -24 2   8  o 26.426  2.3625 6797.22    1193.01   7799.81    1696.30   5815.94    1678.18   28.245  3.1642 24.265  3.6978 3.979164       4.866833  
1 1 1 -24 2   9  o 27.680  2.3296 7450.95    1233.77   7450.95    1233.77   0.0000     0.0000    27.680  2.3296 ?       ?      0.000000       2.329577  
1 1 1 -24 2   10 o 26.190  1.8796 6657.31    944.349   6657.31    944.349   0.0000     0.0000    26.190  1.8796 ?       ?      0.000000       1.879606  
1 1 1 -24 2   11 o 13.060  2.8393 1711.27    695.649   1711.27    695.649   0.0000     0.0000    13.060  2.8393 ?       ?      0.000000       2.839289  
1 1 1 -24 2   12 o 83.798  2.8451 67884.77   4597.60   67884.77   4597.60   0.0000     0.0000    83.798  2.8451 ?       ?      0.000000       2.845084  
1 1 1 -24 2   13 o 76.564  2.8357 56682.51   4185.64   56682.51   4185.64   0.0000     0.0000    76.564  2.8357 ?       ?      0.000000       2.835673  
1 1 1 -24 2   14 o 82.202  2.9257 65329.56   4637.13   65329.56   4637.13   0.0000     0.0000    82.202  2.9257 ?       ?      0.000000       2.925718  
1 1 1 -24 2   15 o 45.808  1.7586 20291.45   1552.87   20291.45   1552.87   0.0000     0.0000    45.808  1.7586 ?       ?      0.000000       1.758636  
1 1 1 -24 2   16 o 57.226  2.5538 31684.51   2815.23   31684.51   2815.23   0.0000     0.0000    57.226  2.5538 ?       ?      0.000000       2.553808  
1 1 1 -24 2   17 o 28.948  2.3934 8146.68    1326.06   8146.68    1326.06   0.0000     0.0000    28.948  2.3934 ?       ?      0.000000       2.393422  
1 1 1 -24 2   18 o 38.273  2.3899 14199.61   1757.65   14199.61   1757.65   0.0000     0.0000    38.273  2.3899 ?       ?      0.000000       2.389913  
1 1 1 -24 2   19 o 58.940  3.7016 33676.45   4192.02   33676.45   4192.02   0.0000     0.0000    58.940  3.7016 ?       ?      0.000000       3.701554  
1 1 1 -24 3   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -24 3   2  o 22.593  2.4661 4987.50    1058.53   5593.51    1546.73   4453.62    1451.74   23.820  3.4638 21.171  3.6846 2.648945       5.057105  
1 1 1 -24 3   3  o 25.155  2.3534 6163.79    1130.00   4911.49    1585.63   7456.12    1610.78   22.238  3.8304 27.618  3.0720 -5.380003      4.910121  
1 1 1 -24 3   4  o 44.033  2.3901 18777.50   2024.85   16389.48   2867.25   21153.31   2859.92   41.036  3.6563 46.696  3.1905 -5.659740      4.852596  
1 1 1 -24 3   5  o 57.285  2.2179 31734.22   2449.03   31815.96   3107.92   31600.32   3977.78   57.332  2.8156 57.091  3.6265 0.2408333      4.591218  
1 1 1 -24 3   6  o 31.812  2.3318 9824.67    1422.62   11225.49   2011.91   8423.89    2011.87   33.955  3.1024 29.312  3.6316 4.642073       4.776365  
1 1 1 -24 3   7  o 36.156  2.3576 12676.50   1637.22   9125.62    2318.12   16210.67   2312.66   30.476  4.0379 40.867  2.9501 -10.39064      5.000775  
1 1 1 -24 3   8  o 42.385  2.3957 17402.03   1952.97   17496.69   2773.80   17308.98   2750.19   42.430  3.4139 42.202  3.4033 0.2288513      4.820477  
1 1 1 -24 3   9  o 31.206  2.3498 9456.59    1405.74   10367.63   2000.74   8568.34    1975.54   32.609  3.2190 29.579  3.5278 3.029781       4.775736  
1 1 1 -24 3   10 o 16.128  2.6546 2577.97    798.074   2577.97    798.074   0.0000     0.0000    16.128  2.6546 ?       ?      0.000000       2.654601  
1 1 1 -24 3   11 o 43.470  1.9661 18284.13   1646.26   18284.13   1646.26   0.0000     0.0000    43.470  1.9661 ?       ?      0.000000       1.966071  
1 1 1 -24 3   12 o 52.649  2.4996 26826.38   2534.27   26826.38   2534.27   0.0000     0.0000    52.649  2.4996 ?       ?      0.000000       2.499614  
1 1 1 -24 3   13 o 79.668  2.8872 61366.88   4434.75   61366.88   4434.75   0.0000     0.0000    79.668  2.8872 ?       ?      0.000000       2.887194  
1 1 1 -24 3   14 o 13.844  2.6638 1913.62    686.348   1913.62    686.348   0.0000     0.0000    13.844  2.6638 ?       ?      0.000000       2.663787  
1 1 1 -24 3   15 o 25.860  1.8861 6491.94    935.492   6491.94    935.492   0.0000     0.0000    25.860  1.8861 ?       ?      0.000000       1.886128  
1 1 1 -24 3   16 o 39.981  2.3862 15490.37   1834.05   15490.37   1834.05   0.0000     0.0000    39.981  2.3862 ?       ?      0.000000       2.386175  
1 1 1 -24 3   17 o 30.405  2.3839 8981.65    1388.64   8981.65    1388.64   0.0000     0.0000    30.405  2.3839 ?       ?      0.000000       2.383945  
1 1 1 -24 3   18 o 55.824  2.2135 30138.29   2381.57   30138.29   2381.57   0.0000     0.0000    55.824  2.2135 ?       ?      0.000000       2.213485  
1 1 1 -24 3   19 o 58.791  3.6966 33507.28   4175.86   33507.28   4175.86   0.0000     0.0000    58.791  3.6966 ?       ?      0.000000       3.696642  
1 1 1 -24 4   1  o 48.035  1.7480 22309.52   1618.88   21758.40   2289.57   22860.52   2289.30   47.403  2.5100 48.595  2.4473 -1.192196      3.505574  
1 1 1 -24 4   2  o 43.611  1.9029 18400.22   1598.78   18897.21   1936.76   17337.13   2832.64   44.180  2.2777 42.228  3.5050 1.951942       4.180074  
1 1 1 -24 4   3  o 31.630  2.3316 9713.14    1414.25   8345.27    1989.95   11109.14   2010.30   29.176  3.6086 33.775  3.1172 -4.599178      4.768476  
1 1 1 -24 4   4  o 74.479  2.8058 53639.10   4028.51   54332.23   5684.51   52939.76   5709.92   74.908  3.9434 73.935  4.0140 0.9726334      5.626949  
1 1 1 -24 4   5  o 21.646  1.8023 4555.66    746.565   2748.47    1305.17   5434.50    910.169   16.546  4.1045 23.638  2.0129 -7.092085      4.571500  
1 1 1 -24 4   6  o 28.344  2.3318 7809.95    1265.09   9217.73    1790.33   6405.98    1787.90   30.745  3.0557 25.486  3.7441 5.259600       4.832769  
1 1 1 -24 4   7  o 52.355  2.1176 26511.26   2136.68   26643.63   2682.07   26281.32   3535.00   52.462  2.6559 52.050  3.5377 0.4112740      4.423739  
1 1 1 -24 4   8  o 95.103  4.4839 87529.69   8212.19   87529.69   8212.19   0.0000     0.0000    95.103  4.4839 ?       ?      0.000000       4.483924  
1 1 1 -24 4   9  o 15.163  2.7145 2287.71    765.707   2645.69    1090.53   1939.60    1075.37   16.236  3.5749 13.965  3.8591 2.270490       5.260457  
1 1 1 -24 4   10 o 92.488  3.1067 82691.45   5541.05   83493.79   7866.32   81901.27   7806.49   92.884  4.3978 91.991  4.4070 0.8925247      6.225944  
1 1 1 -24 4   11 o 54.399  2.5213 28636.09   2641.54   28636.09   2641.54   0.0000     0.0000    54.399  2.5213 ?       ?      0.000000       2.521266  
1 1 1 -24 4   12 o 79.156  2.8790 60581.98   4393.78   60581.98   4393.78   0.0000     0.0000    79.156  2.8790 ?       ?      0.000000       2.879039  
1 1 1 -24 4   13 o 50.149  2.6222 24350.85   2530.71   24350.85   2530.71   0.0000     0.0000    50.149  2.6222 ?       ?      0.000000       2.622160  
1 1 1 -24 4   14 o 22.207  2.4583 4820.14    1036.63   4820.14    1036.63   0.0000     0.0000    22.207  2.4583 ?       ?      0.000000       2.458300  
1 1 1 -24 4   15 o 45.610  3.4286 20200.45   2997.88   20200.45   2997.88   0.0000     0.0000    45.610  3.4286 ?       ?      0.000000       3.428618  
1 1 1 -24 4   16 o 80.071  2.7636 61982.33   4267.13   61982.33   4267.13   0.0000     0.0000    80.071  2.7636 ?       ?      0.000000       2.763643  
1 1 1 -24 4   17 o 28.839  2.3836 8085.90    1315.70   8085.90    1315.70   0.0000     0.0000    28.839  2.3836 ?       ?      0.000000       2.383607  
1 1 1 -24 4   18 o 33.920  2.3755 11164.28   1546.29   11164.28   1546.29   0.0000     0.0000    33.920  2.3755 ?       ?      0.000000       2.375534  
1 1 1 -24 4   19 o 40.261  2.3750 15706.30   1838.45   15706.30   1838.45   0.0000     0.0000    40.261  2.3750 ?       ?      0.000000       2.375046  
1 1 1 -24 5   1  o 28.056  2.3291 7653.25    1250.63   6574.80    1766.64   8736.64    1770.68   25.840  3.6410 29.918  3.1099 -4.078249      4.788339  
1 1 1 -24 5   2  o 91.362  3.1063 80691.52   5472.75   82962.56   7738.26   78418.84   7741.03   92.590  4.3397 90.007  4.4674 2.583176       6.228191  
1 1 1 -24 5   3  o 60.005  2.5947 34832.84   2999.67   31509.63   4235.40   38177.39   4248.97   56.993  3.8710 62.780  3.5186 -5.787018      5.231220  
1 1 1 -24 5   4  o 51.219  2.4809 25391.37   2446.74   25094.37   3451.56   25691.37   3468.93   50.856  3.5364 51.462  3.5115 -0.6059723     4.983624  
1 1 1 -24 5   5  o 32.086  1.8717 9974.60    1154.75   8390.74    1365.53   13950.37   2163.48   29.378  2.4285 37.893  2.9804 -8.514591      3.844553  
1 1 1 -24 5   6  o 92.435  3.1062 82596.49   5537.04   74674.79   7818.85   90565.83   7842.31   87.818  4.6266 96.755  4.2071 -8.936363      6.253407  
1 1 1 -24 5   7  o 41.021  3.3935 16359.39   2664.31   16359.39   2664.31   0.0000     0.0000    41.021  3.3935 ?       ?      0.000000       3.393541  
1 1 1 -24 5   8  o 62.776  2.3346 38105.34   2825.40   39298.33   3657.85   36340.76   4448.67   63.725  2.9805 61.231  3.7805 2.494476       4.814124  
1 1 1 -24 5   9  o 38.471  2.3676 14345.20   1750.47   14036.99   2486.79   14647.89   2464.45   37.973  3.4279 38.806  3.3203 -0.8334503     4.772316  
1 1 1 -24 5   10 o 33.623  1.8925 10950.60   1223.87   10024.64   1475.12   12995.93   2192.36   32.132  2.3944 36.552  3.1361 -4.420418      3.945646  
1 1 1 -24 5   11 o 52.712  2.4921 26889.80   2529.72   26889.80   2529.72   0.0000     0.0000    52.712  2.4921 ?       ?      0.000000       2.492098  
1 1 1 -24 5   12 o 90.867  4.3763 79913.87   7657.06   79913.87   7657.06   0.0000     0.0000    90.867  4.3763 ?       ?      0.000000       4.376256  
1 1 1 -24 5   13 o 37.651  1.8485 13721.70   1340.01   13721.70   1340.01   0.0000     0.0000    37.651  1.8485 ?       ?      0.000000       1.848523  
1 1 1 -24 5   14 o 30.995  2.3602 9330.27    1402.12   9330.27    1402.12   0.0000     0.0000    30.995  2.3602 ?       ?      0.000000       2.360167  
1 1 1 -24 5   15 o 24.918  2.4028 6051.23    1141.96   6051.23    1141.96   0.0000     0.0000    24.918  2.4028 ?       ?      0.000000       2.402821  
1 1 1 -24 5   16 o 81.761  2.9158 64631.82   4596.64   64631.82   4596.64   0.0000     0.0000    81.761  2.9158 ?       ?      0.000000       2.915812  
1 1 1 -24 5   17 o 58.643  2.2636 33256.22   2558.74   33256.22   2558.74   0.0000     0.0000    58.643  2.2636 ?       ?      0.000000       2.263600  
1 1 1 -24 5   18 o 47.843  2.4488 22160.16   2255.04   22160.16   2255.04   0.0000     0.0000    47.843  2.4488 ?       ?      0.000000       2.448796  
1 1 1 -24 5   19 o 40.415  2.3974 15827.64   1862.77   15827.64   1862.77   0.0000     0.0000    40.415  2.3974 ?       ?      0.000000       2.397391  
1 1 1 -24 6   1  o 51.800  2.4977 25970.22   2491.26   27408.50   3521.13   24528.60   3525.23   53.166  3.4480 50.268  3.6563 2.897781       5.025697  
1 1 1 -24 6   2  o 79.937  2.7725 61775.98   4273.63   57690.80   5764.51   66761.54   6368.14   77.198  3.8790 83.055  3.9819 -5.856842      5.558940  
1 1 1 -24 6   3  o 72.202  2.7764 50413.16   3864.20   53887.23   5462.81   46933.99   5466.81   74.607  3.8040 69.598  4.0853 5.008911       5.582114  
1 1 1 -24 6   4  o 109.886 3.4473 116710.80  7306.48   115544.10  10322.32  117882.30  10343.57  109.279 4.9036 110.383 4.8641 -1.104134      6.906910  
1 1 1 -24 6   5  o 61.903  3.6988 37133.76   4401.62   37133.76   4401.62   0.0000     0.0000    61.903  3.6988 ?       ?      0.000000       3.698766  
1 1 1 -24 6   6  o 99.645  3.2297 95976.49   6206.82   83257.39   8729.44   108981.20  8826.90   92.727  4.8920 106.149 4.3149 -13.42199      6.523027  
1 1 1 -24 6   7  o 31.323  2.3334 9526.16    1401.32   10753.26   1981.50   8298.41    1982.02   33.224  3.1249 29.093  3.6047 4.131176       4.770629  
1 1 1 -24 6   8  o 21.469  2.4235 4507.22    987.252   5066.00    1402.30   3958.07    1390.15   22.668  3.3001 19.921  3.7511 2.747309       4.996142  
1 1 1 -24 6   9  o 31.380  2.3432 9561.56    1409.79   10541.70   2002.09   8597.59    1985.50   32.887  3.1925 29.629  3.5399 3.257902       4.766876  
1 1 1 -24 6   10 o 21.180  2.4476 4389.33    982.746   4011.23    1398.26   4758.44    1381.52   20.058  3.7475 21.946  3.3671 -1.887842      5.037934  
1 1 1 -24 6   11 o 82.346  2.8131 65552.70   4467.02   65166.76   6600.92   65878.77   6067.40   82.045  4.1798 82.510  3.8181 -0.4656906     5.661142  
1 1 1 -24 6   12 o 26.030  1.9024 6577.54    949.744   6577.54    949.744   0.0000     0.0000    26.030  1.9024 ?       ?      0.000000       1.902441  
1 1 1 -24 6   13 o 74.998  2.8120 54388.23   4065.65   54388.23   4065.65   0.0000     0.0000    74.998  2.8120 ?       ?      0.000000       2.812047  
1 1 1 -24 6   14 o 26.890  1.8247 7014.32    941.953   7014.32    941.953   0.0000     0.0000    26.890  1.8247 ?       ?      0.000000       1.824668  
1 1 1 -24 6   15 o 58.042  2.5647 32593.75   2867.74   32593.75   2867.74   0.0000     0.0000    58.042  2.5647 ?       ?      0.000000       2.564719  
1 1 1 -24 6   16 o 47.583  2.4417 21919.95   2236.23   21919.95   2236.23   0.0000     0.0000    47.583  2.4417 ?       ?      0.000000       2.441705  
1 1 1 -24 6   17 o 27.512  2.3759 7363.03    1249.99   7363.03    1249.99   0.0000     0.0000    27.512  2.3759 ?       ?      0.000000       2.375943  
1 1 1 -24 6   18 o 49.927  2.4696 24128.45   2373.76   24128.45   2373.76   0.0000     0.0000    49.927  2.4696 ?       ?      0.000000       2.469582  
1 1 1 -24 6   19 o 30.866  1.8633 9232.90    1105.53   9232.90    1105.53   0.0000     0.0000    30.866  1.8633 ?       ?      0.000000       1.863317  
1 1 1 -24 7   1  o 73.460  2.8005 52182.93   3965.62   53546.02   5602.68   50814.42   5613.80   74.364  3.9150 72.431  4.0292 1.933296       5.618009  
1 1 1 -24 7   2  o 94.247  3.1582 85866.98   5740.10   82372.63   8119.01   89359.10   8116.43   92.248  4.5716 96.099  4.3849 -3.850357      6.334615  
1 1 1 -24 7   3  o 86.002  3.0075 71507.09   4987.44   65996.88   7053.90   77015.46   7052.71   82.553  4.4409 89.213  4.1045 -6.660080      6.047170  
1 1 1 -24 7   4  o 85.193  3.9421 70231.76   6468.22   70231.76   6468.22   0.0000     0.0000    85.193  3.9421 ?       ?      0.000000       3.942136  
1 1 1 -24 7   5  o 57.824  2.5588 32349.81   2850.42   34458.04   4026.36   30231.64   4035.85   59.634  3.5117 55.827  3.7654 3.806828       5.148788  
1 1 1 -24 7   6  o 161.365 4.5227 251628.50  14080.20  234472.00  19894.55  268846.69  19930.31  155.687 6.6321 166.745 6.2000 -11.05801      9.078751  
1 1 1 -24 7   7  o 28.139  1.8589 7678.93    1004.48   6321.48    1182.62   11194.24   1903.12   25.470  2.4338 33.922  2.9339 -8.451412      3.811975  
1 1 1 -24 7   8  o 72.630  2.7673 51010.41   3874.36   48776.71   5485.88   53233.22   5472.50   70.960  4.0196 74.150  3.8346 -3.190536      5.555328  
1 1 1 -24 7   9  o 30.095  1.8900 8779.80    1092.90   7592.23    1309.33   11508.11   1984.57   27.933  2.4520 34.390  3.0187 -6.457224      3.889118  
1 1 1 -24 7   10 o 20.556  2.4563 4138.37    955.832   4286.90    1358.33   3992.69    1345.26   20.785  3.5087 20.028  3.6108 0.7571621      5.034774  
1 1 1 -24 7   11 o 71.330  2.7497 49202.39   3780.76   48149.24   5372.70   50235.47   5321.26   70.503  3.9619 72.026  3.8394 -1.522568      5.517061  
1 1 1 -24 7   12 o 52.633  2.1321 26793.34   2162.70   26793.34   2162.70   0.0000     0.0000    52.633  2.1321 ?       ?      0.000000       2.132102  
1 1 1 -24 7   13 o 9.7004  2.9046 916.741    586.591   916.741    586.591   0.0000     0.0000    9.7004  2.9046 ?       ?      0.000000       2.904645  
1 1 1 -24 7   14 o 47.120  2.4416 21496.62   2214.27   21496.62   2214.27   0.0000     0.0000    47.120  2.4416 ?       ?      0.000000       2.441637  
1 1 1 -24 7   15 o 106.816 3.3820 110283.10  6967.76   110283.10  6967.76   0.0000     0.0000    106.816 3.3820 ?       ?      0.000000       3.382004  
1 1 1 -24 7   16 o 62.580  2.3481 37868.70   2832.73   37868.70   2832.73   0.0000     0.0000    62.580  2.3481 ?       ?      0.000000       2.348073  
1 1 1 -24 7   17 o 86.064  2.9896 71608.74   4961.38   71608.74   4961.38   0.0000     0.0000    86.064  2.9896 ?       ?      0.000000       2.989589  
1 1 1 -24 7   18 o 13.065  2.9079 1713.65    714.802   1713.65    714.802   0.0000     0.0000    13.065  2.9079 ?       ?      0.000000       2.907855  
1 1 1 -24 7   19 o 14.140  2.8346 1999.99    747.085   1999.99    747.085   0.0000     0.0000    14.140  2.8346 ?       ?      0.000000       2.834569  
1 1 1 -24 8   1  o 126.726 3.9023 155218.00  9538.98   148278.91  13916.07  161368.09  13101.10  123.782 5.8379 129.166 5.2631 -5.384232      7.860076  
1 1 1 -24 8   2  o 85.079  4.2460 70069.05   6954.30   70069.05   6954.30   0.0000     0.0000    85.079  4.2460 ?       ?      0.000000       4.245955  
1 1 1 -24 8   3  o 95.009  3.1706 87259.43   5809.29   83924.23   8220.36   90586.89   8210.80   93.115  4.5854 96.757  4.4057 -3.642540      6.358957  
1 1 1 -24 8   4  o 49.913  2.4681 24115.20   2371.68   21637.53   3352.47   26597.58   3355.66   47.192  3.7082 52.377  3.3348 -5.185368      4.987170  
1 1 1 -24 8   5  o 108.530 3.4196 113848.90  7158.41   116007.40  10116.88  111684.80  10130.16  109.503 4.7956 107.435 4.8953 2.067993       6.852901  
1 1 1 -24 8   6  o 91.792  3.0986 81451.93   5484.95   78234.55   7745.33   84688.61   7768.51   89.900  4.4752 93.552  4.3115 -3.651268      6.214218  
1 1 1 -24 8   7  o 67.425  2.4779 43957.56   3221.02   40904.68   4213.24   48251.45   4996.74   64.999  3.3680 70.594  3.6778 -5.595169      4.986931  
1 1 1 -24 8   8  o 34.495  2.3403 11542.66   1549.83   9630.79    2191.14   13456.82   2192.45   31.365  3.6877 37.204  3.0790 -5.838516      4.804126  
1 1 1 -24 8   9  o 53.443  1.8998 27614.01   1957.67   27092.40   2776.31   28129.84   2760.89   52.899  2.7268 53.908  2.6602 -1.009277      3.809469  
1 1 1 -24 8   10 o 113.836 3.5165 125248.10  7721.34   123195.70  10945.68  127281.20  10893.76  112.841 5.0355 114.705 4.9293 -1.864075      7.046546  
1 1 1 -24 8   11 o 115.541 3.5528 129028.30  7918.06   124063.30  11229.74  133937.30  11166.19  113.233 5.1488 117.671 4.9245 -4.438339      7.124675  
1 1 1 -24 8   12 o 72.464  3.4330 50818.08   4790.64   50818.08   4790.64   0.0000     0.0000    72.464  3.4330 ?       ?      0.000000       3.433036  
1 1 1 -24 8   13 o 65.013  2.3853 40868.45   2989.72   40868.45   2989.72   0.0000     0.0000    65.013  2.3853 ?       ?      0.000000       2.385259  
1 1 1 -24 8   14 o 48.323  2.4571 22605.84   2285.48   22605.84   2285.48   0.0000     0.0000    48.323  2.4571 ?       ?      0.000000       2.457120  
1 1 1 -24 8   15 o 61.511  2.6135 36600.92   3097.55   36600.92   3097.55   0.0000     0.0000    61.511  2.6135 ?       ?      0.000000       2.613513  
1 1 1 -24 8   16 o 107.974 3.4039 112686.60  7089.07   112686.60  7089.07   0.0000     0.0000    107.974 3.4039 ?       ?      0.000000       3.403942  
1 1 1 -24 8   17 o 37.709  2.3709 13784.62   1717.82   13784.62   1717.82   0.0000     0.0000    37.709  2.3709 ?       ?      0.000000       2.370888  
1 1 1 -24 8   18 o 20.209  2.5097 4004.42    958.460   4004.42    958.460   0.0000     0.0000    20.209  2.5097 ?       ?      0.000000       2.509717  
1 1 1 -24 9   1  o 15.029  3.5427 2269.24    1011.32   2269.24    1011.32   0.0000     0.0000    15.029  3.5427 ?       ?      0.000000       3.542664  
1 1 1 -24 9   2  o 95.919  3.1469 88935.10   5821.41   85892.48   8120.09   92152.59   8350.16   94.208  4.4760 97.590  4.4422 -3.381737      6.306162  
1 1 1 -24 9   3  o 118.718 3.6314 136219.30  8315.84   130754.20  11767.21  141671.80  11753.54  116.248 5.2551 121.022 5.0399 -4.774574      7.281302  
1 1 1 -24 9   4  o 112.864 3.5105 123121.00  7642.36   128440.90  10815.19  117815.40  10800.68  115.230 4.8710 110.342 5.0822 4.887596       7.039553  
1 1 1 -24 9   5  o 32.933  1.6916 10500.72   1072.25   11257.62   1266.33   8583.40    2015.46   34.090  1.9314 29.597  3.6001 4.493382       4.085489  
1 1 1 -24 9   6  o 100.147 3.2561 96946.66   6289.16   95148.90   8888.62   98748.95   8899.81   99.157  4.6547 101.023 4.5736 -1.866203      6.525661  
1 1 1 -24 9   7  o 51.114  1.8362 25260.40   1809.56   26261.89   2552.47   24248.44   2565.79   52.089  2.5451 50.041  2.6646 2.047775       3.684775  
1 1 1 -24 9   8  o 147.225 4.2139 209468.20  11968.84  201458.30  16925.11  217480.59  16927.88  144.314 6.0866 149.961 5.8564 -5.647934      8.446495  
1 1 1 -24 9   9  o 80.887  2.7663 63251.31   4314.85   64516.79   5858.90   61751.49   6378.37   81.655  3.7252 79.862  4.1499 1.793770       5.576589  
1 1 1 -24 9   10 o 112.351 3.5435 122006.50  7678.82   123232.10  10703.02  120706.50  11023.04  112.862 4.9224 111.689 5.1241 1.173820       7.105382  
1 1 1 -24 9   11 o 68.016  2.6956 44740.28   3533.76   47216.87   5023.31   42313.96   4972.06   69.828  3.7387 66.082  3.9136 3.745834       5.412389  
1 1 1 -24 9   12 o 81.338  2.7805 63957.22   4361.26   63847.67   5937.64   64085.57   6426.90   81.227  3.7957 81.363  4.1034 -0.1365814     5.589740  
1 1 1 -24 9   13 o 18.952  2.1108 3511.14    759.434   3511.14    759.434   0.0000     0.0000    18.952  2.1108 ?       ?      0.000000       2.110751  
1 1 1 -24 9   14 o 41.788  2.4024 16917.67   1930.58   16917.67   1930.58   0.0000     0.0000    41.788  2.4024 ?       ?      0.000000       2.402362  
1 1 1 -24 9   15 o 48.411  2.4622 22688.77   2294.38   22688.77   2294.38   0.0000     0.0000    48.411  2.4622 ?       ?      0.000000       2.462174  
1 1 1 -24 9   16 o 120.008 3.6477 139193.70  8444.09   139193.70  8444.09   0.0000     0.0000    120.008 3.6477 ?       ?      0.000000       3.647693  
1 1 1 -24 9   17 o 44.419  2.4170 19108.00   2065.56   19108.00   2065.56   0.0000     0.0000    44.419  2.4170 ?       ?      0.000000       2.417034  
1 1 1 -24 9   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -24 10  1  o 128.827 3.8374 160398.00  9536.48   162136.59  13466.31  158649.00  13507.02  129.468 5.3977 128.063 5.4741 1.405716       7.687698  
1 1 1 -24 10  2  o 38.774  2.3692 14571.67   1765.60   16069.75   2495.21   13069.44   2498.66   40.669  3.2028 36.615  3.5792 4.053493       4.803007  
1 1 1 -24 10  3  o 59.679  2.0498 34431.64   2358.93   38576.54   3345.28   30332.28   3326.85   63.147  2.7498 55.962  3.0903 7.184883       4.136569  
1 1 1 -24 10  4  o 42.467  2.3983 17469.32   1958.89   20898.98   2780.15   14087.86   2760.54   46.418  3.1195 38.006  3.8125 8.412090       4.926121  
1 1 1 -24 10  5  f 32.629  1.4544 10300.89   914.187   11313.99   1304.81   9324.09    1281.22   34.172  1.9857 31.000  2.1535 3.172701       2.929271  
1 1 1 -24 10  6  o 30.651  2.3254 9123.76    1366.21   9479.04    1937.04   8772.06    1927.24   31.161  3.2674 29.949  3.3918 1.211637       4.709544  
1 1 1 -24 10  7  o 68.420  2.4639 45261.56   3250.27   46820.82   4259.01   43086.96   5029.67   69.561  3.1788 66.684  3.9229 2.876945       5.049159  
1 1 1 -24 10  8  o 115.801 3.6288 129613.20  8105.17   128939.80  11237.12  130343.40  11701.88  115.446 5.0524 116.066 5.2341 -0.6197968     7.274802  
1 1 1 -24 10  9  f 32.431  1.7908 10186.93   1117.27   9792.71    1325.34   11155.22   2077.10   31.772  2.1731 33.836  3.2173 -2.064926      3.882462  
1 1 1 -24 10  10 o 37.744  2.3572 13809.81   1709.64   13377.35   2429.43   14234.08   2406.32   37.062  3.4333 38.253  3.2892 -1.190910      4.754616  
1 1 1 -24 10  11 o 35.052  2.3491 11917.37   1581.01   11618.13   2249.86   12209.29   2222.15   34.518  3.4200 35.406  3.2874 -0.8882637     4.743739  
1 1 1 -24 10  12 o 46.736  2.4282 21147.84   2184.09   21204.85   3109.91   21092.34   3068.06   46.733  3.4706 46.611  3.4324 0.1219978      4.881270  
1 1 1 -24 10  13 o 23.377  1.8405 5309.68    824.206   5309.68    824.206   0.0000     0.0000    23.377  1.8405 ?       ?      0.000000       1.840467  
1 1 1 -24 10  14 o 45.877  1.9723 20360.24   1743.32   20360.24   1743.32   0.0000     0.0000    45.877  1.9723 ?       ?      0.000000       1.972304  
1 1 1 -24 10  15 o 88.832  2.9790 76282.52   5103.37   76282.52   5103.37   0.0000     0.0000    88.832  2.9790 ?       ?      0.000000       2.979022  
1 1 1 -24 10  16 o 124.541 3.8509 149912.41  9250.77   149912.41  9250.77   0.0000     0.0000    124.541 3.8509 ?       ?      0.000000       3.850868  
1 1 1 -24 10  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -24 11  1  o 17.506  3.4851 3064.56    1136.82   3064.56    1136.82   0.0000     0.0000    17.506  3.4851 ?       ?      0.000000       3.485103  
1 1 1 -24 11  2  o 9.1693  2.6987 823.974    509.870   1022.74    714.582   617.826    727.727   10.343  3.2273 8.9188  3.2529 1.424153       4.582271  
1 1 1 -24 11  3  o 25.337  1.7943 6229.79    872.271   5408.24    1018.93   8483.46    1687.61   23.557  2.2677 29.488  3.0054 -5.930538      3.764971  
1 1 1 -24 11  4  o 19.392  2.4216 3687.67    887.172   2657.27    1259.18   4703.38    1250.17   16.269  4.0291 21.860  3.0438 -5.591536      5.049531  
1 1 1 -24 11  5  o 21.917  1.7686 4668.69    742.255   4805.29    882.903   4339.46    1370.73   22.211  2.0827 20.914  3.5186 1.296398       4.088734  
1 1 1 -24 11  6  o 66.095  2.4639 42241.97   3139.51   48516.98   4907.20   37893.73   4084.92   70.792  3.6012 62.553  3.3942 8.239658       4.948663  
1 1 1 -24 11  7  o 49.754  2.0168 23942.18   1933.82   25345.19   2396.25   21321.86   3274.75   51.175  2.4316 46.849  3.6482 4.326088       4.384322  
1 1 1 -24 11  8  o 66.625  2.6808 42931.49   3442.26   43530.86   4866.87   42331.53   4869.31   67.037  3.7746 66.100  3.8309 0.9361343      5.378005  
1 1 1 -24 11  9  o 61.597  2.6028 36701.95   3089.19   39419.70   4371.69   33991.45   4365.85   63.794  3.5626 59.207  3.8390 4.586990       5.237344  
1 1 1 -24 11  10 o 36.259  1.8226 12726.70   1272.12   12436.30   1522.60   13398.07   2315.07   35.819  2.2119 37.106  3.2639 -1.286819      3.942728  
1 1 1 -24 11  11 o 17.541  2.5521 3033.42    839.206   3012.69    1191.80   3053.82    1181.90   17.336  3.6741 17.461  3.6238 -0.1247215     5.160540  
1 1 1 -24 11  12 o 51.362  2.4766 25532.40   2449.31   23655.69   3484.03   27366.24   3444.01   49.359  3.6815 53.129  3.3740 -3.770607      4.993776  
1 1 1 -24 11  13 o 24.056  3.4655 5703.07    1563.60   5703.07    1563.60   0.0000     0.0000    24.056  3.4655 ?       ?      0.000000       3.465507  
1 1 1 -24 11  14 o 66.935  2.6976 43331.77   3479.93   43331.77   3479.93   0.0000     0.0000    66.935  2.6976 ?       ?      0.000000       2.697614  
1 1 1 -24 11  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -24 11  16 o 38.725  2.3509 14533.52   1749.87   14533.52   1749.87   0.0000     0.0000    38.725  2.3509 ?       ?      0.000000       2.350930  
1 1 1 -24 12  1  o 60.440  2.2893 35323.54   2667.24   35457.57   3401.63   35109.59   4297.67   60.527  2.9187 60.185  3.7157 0.3423462      4.724948  
1 1 1 -24 12  2  o 43.670  1.9962 18452.96   1679.05   22378.99   2945.69   16563.47   2043.53   48.036  3.1935 41.337  2.5726 6.698792       4.100822  
1 1 1 -24 12  3  o 32.191  1.8525 10039.52   1146.83   8468.14    1350.47   14103.51   2171.80   29.517  2.3895 38.102  2.9751 -8.584414      3.815870  
1 1 1 -24 12  4  f 18.944  2.4298 3522.31    868.495   3441.04    1231.15   3602.81    1225.35   18.566  3.5633 19.021  3.4634 -0.4549866     4.969078  
1 1 1 -24 12  5  o 27.528  1.7792 7347.65    940.779   6719.34    1106.20   8989.86    1788.40   26.287  2.1991 30.355  3.0939 -4.067675      3.795860  
1 1 1 -24 12  6  o 77.507  2.8637 58086.91   4279.17   54716.63   6063.49   61431.02   6039.90   75.160  4.1941 79.664  3.9381 -4.504715      5.753134  
1 1 1 -24 12  7  o 54.925  2.1892 29176.43   2317.46   31969.92   3815.63   27543.63   2917.15   57.436  3.4559 53.333  2.8425 4.103416       4.474752  
1 1 1 -24 12  8  f 35.037  2.3425 11906.52   1575.91   13121.40   2234.70   10704.65   2222.71   36.725  3.1822 33.108  3.5308 3.617512       4.753163  
1 1 1 -24 12  9  o 34.651  2.3401 11646.81   1556.76   11252.57   2201.57   12041.07   2201.63   33.967  3.4019 35.160  3.2802 -1.193039      4.725758  
1 1 1 -24 12  10 o 96.303  3.1757 89651.00   5898.08   90266.84   8355.14   89039.28   8327.20   96.582  4.4918 95.921  4.5079 0.6611481      6.363757  
1 1 1 -24 12  11 o 35.922  1.8320 12492.46   1266.75   11897.31   1512.39   13891.40   2318.73   35.029  2.2475 37.793  3.2072 -2.763935      3.916268  
1 1 1 -24 12  12 o 43.562  2.3986 18379.63   2010.15   16385.95   2858.35   20330.43   2827.45   41.033  3.6450 45.772  3.2191 -4.739616      4.863004  
1 1 1 -24 12  13 o 57.938  3.6496 32542.36   4062.86   32542.36   4062.86   0.0000     0.0000    57.938  3.6496 ?       ?      0.000000       3.649637  
1 1 1 -24 12  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -24 12  15 o 10.910  2.6500 1195.53    552.722   1195.53    552.722   0.0000     0.0000    10.910  2.6500 ?       ?      0.000000       2.650006  
1 1 1 -24 12  16 o 29.028  2.3068 8187.86    1282.54   8187.86    1282.54   0.0000     0.0000    29.028  2.3068 ?       ?      0.000000       2.306780  
1 1 1 -24 13  1  o 45.436  1.6768 19961.83   1468.85   20602.81   2076.79   19320.26   2077.73   46.132  2.3387 44.665  2.4177 1.466988       3.363788  
1 1 1 -24 13  2  o 24.679  2.3310 5933.38    1097.80   5530.23    1544.95   6344.54    1560.22   23.679  3.4824 25.426  3.2517 -1.747185      4.764530  
1 1 1 -24 13  3  o 67.436  2.2658 43962.07   2946.70   48449.46   4172.10   39495.46   4162.43   70.768  3.0599 63.865  3.3870 6.903206       4.564506  
1 1 1 -24 13  4  o 25.328  2.3398 6247.38    1131.56   5052.10    1599.76   7444.20    1600.79   22.565  3.8064 27.597  3.0547 -5.032467      4.880503  
1 1 1 -24 13  5  o 81.302  2.7795 63900.73   4357.71   65972.69   5900.90   61415.35   6462.85   82.574  3.7098 79.640  4.2171 2.934311       5.616658  
1 1 1 -24 13  6  o 69.063  2.7324 46129.23   3637.23   45573.45   5160.58   46677.84   5127.23   68.588  3.9122 69.421  3.8393 -0.8328323     5.481412  
1 1 1 -24 13  7  o 42.160  2.3943 17218.39   1941.42   17481.30   2757.19   16959.87   2734.13   42.413  3.3945 41.770  3.4193 0.6434746      4.818132  
1 1 1 -24 13  8  o 64.844  2.3941 40656.32   2992.87   40462.60   3882.46   40940.02   4698.44   64.658  3.1184 65.005  3.7586 -0.3473587     4.883851  
1 1 1 -24 13  9  o 49.960  2.4656 24160.30   2371.53   24527.29   3361.52   23796.65   3346.24   50.279  3.4835 49.518  3.5222 0.7609215      4.953816  
1 1 1 -24 13  10 o 63.658  2.6324 39196.33   3229.24   40304.95   4580.47   38100.82   4553.32   64.501  3.6926 62.702  3.7778 1.799488       5.282691  
1 1 1 -24 13  11 o 16.760  1.8216 2744.31    580.117   2806.37    1111.94   2721.10    679.995   16.731  3.5513 16.647  2.1665 0.8434868E-01  4.159980  
1 1 1 -24 13  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -24 13  13 o 80.810  2.7754 63130.44   4324.89   67451.65   6424.90   59550.01   5848.32   83.483  3.9967 78.435  3.8729 5.047813       5.565316  
1 1 1 -24 13  14 o 67.651  2.4531 44250.04   3199.64   44250.04   3199.64   0.0000     0.0000    67.651  2.4531 ?       ?      0.000000       2.453125  
1 1 1 -24 13  15 f 17.992  2.4014 3181.28    813.588   3181.28    813.588   0.0000     0.0000    17.992  2.4014 ?       ?      0.000000       2.401434  
1 1 1 -24 14  1  o 93.230  3.0818 84021.34   5541.16   80787.13   7677.58   87537.71   8005.48   91.364  4.3639 95.113  4.3700 -3.748718      6.175797  
1 1 1 -24 14  2  o 20.040  2.3760 3932.39    901.684   4400.79    1269.50   3455.51    1280.93   21.108  3.2157 18.590  3.6981 2.518116       4.900727  
1 1 1 -24 14  3  o 27.214  1.7989 7182.33    940.089   6153.10    1096.44   10039.02   1826.67   25.140  2.2832 32.106  2.9801 -6.965862      3.754227  
1 1 1 -24 14  4  o 45.499  2.0095 20028.94   1761.38   22913.00   3071.47   18615.73   2150.04   48.601  3.2918 43.833  2.5509 4.767738       4.164525  
1 1 1 -24 14  5  o 47.463  2.4507 21810.79   2238.72   20687.89   3172.83   22924.12   3159.26   46.148  3.5883 48.607  3.3868 -2.458931      4.934208  
1 1 1 -24 14  6  o 87.680  2.9424 74317.77   4975.36   74199.25   6836.96   74451.18   7254.00   87.566  4.0540 87.703  4.2959 -0.1373367     5.906723  
1 1 1 -24 14  7  o 72.570  2.7863 50927.10   3897.69   52674.45   5532.93   49205.73   5491.63   73.756  3.8983 71.273  4.0059 2.482826       5.589636  
1 1 1 -24 14  8  o 45.818  1.9902 20308.72   1756.82   21946.80   3077.49   19516.84   2139.73   47.555  3.3729 44.889  2.4778 2.665546       4.185190  
1 1 1 -24 14  9  o 25.481  2.3501 6322.67    1143.44   5386.18    1611.43   7272.39    1622.77   23.332  3.6996 27.263  3.1394 -3.931711      4.852083  
1 1 1 -24 14  10 o 34.138  2.1346 11297.02   1400.26   11297.02   1400.26   0.0000     0.0000    34.138  2.1346 ?       ?      0.000000       2.134634  
1 1 1 -24 14  11 o 40.018  3.3106 15569.44   2535.70   0.0000     0.0000    15569.44   2535.70   ?       ?      40.018  3.3106 0.000000       3.310649  
1 1 1 -24 14  12 o 43.601  2.3690 18410.60   1987.28   20754.44   2831.69   16135.81   2789.66   46.251  3.1898 40.721  3.5839 5.530289       4.797775  
1 1 1 -24 14  13 o 13.226  2.5292 1745.96    622.463   2133.81    893.350   1379.97    867.798   14.578  3.2555 11.883  3.5269 2.695749       4.799667  
1 1 1 -24 14  14 o 74.679  2.6098 53916.66   3758.07   53916.66   3758.07   0.0000     0.0000    74.679  2.6098 ?       ?      0.000000       2.609795  
1 1 1 -24 15  1  o 101.982 3.2988 100530.60  6488.38   102021.90  9136.93   99013.43   9215.49   102.685 4.6193 101.152 4.7306 1.533623       6.611878  
1 1 1 -24 15  2  o 44.612  2.4124 19273.92   2070.71   20450.09   2910.53   18068.36   2946.66   45.901  3.3055 43.110  3.5714 2.791630       4.866323  
1 1 1 -24 15  3  o 14.615  2.5559 2123.05    695.152   2044.03    976.528   2204.23    989.792   14.270  3.5564 14.812  3.5136 -0.5421934     4.999284  
1 1 1 -24 15  4  o 56.747  2.1827 31140.80   2387.61   32467.69   3010.36   28890.62   3920.21   57.924  2.6985 54.571  3.7425 3.352814       4.613900  
1 1 1 -24 15  5  o 28.431  2.3306 7857.41    1268.39   7643.79    1793.85   8070.99    1793.70   27.930  3.3954 28.723  3.2931 -0.7929134     4.730049  
1 1 1 -24 15  6  o 80.100  2.7576 62026.55   4259.42   60081.14   6359.30   63609.42   5736.24   78.769  4.1956 81.080  3.6729 -2.311607      5.576150  
1 1 1 -24 15  7  o 42.249  1.9167 17271.49   1559.79   16927.89   1889.28   18007.06   2764.33   41.804  2.3496 43.054  3.3511 -1.249771      4.092725  
1 1 1 -24 15  8  o 77.607  2.8682 58235.64   4291.26   58814.11   6093.31   57666.40   6044.49   77.938  4.0623 77.172  4.0701 0.7667007      5.750520  
1 1 1 -24 15  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -24 15  10 o 35.353  2.3208 12120.45   1575.73   13155.06   2246.81   11119.02   2210.47   36.772  3.1956 33.759  3.4384 3.012394       4.694115  
1 1 1 -24 15  11 f 37.229  2.3257 13435.36   1663.73   13848.22   2375.41   13037.81   2330.95   37.727  3.2933 36.594  3.3350 1.132980       4.686974  
1 1 1 -24 15  12 f 23.393  2.2910 5334.60    1021.74   5230.71    1462.62   5433.61    1427.92   23.028  3.3901 23.501  3.2316 -0.4729004     4.683651  
1 1 1 -24 16  1  o 67.679  2.7057 44300.26   3529.30   44338.10   4959.67   44261.43   5023.29   67.655  3.8114 67.593  3.8643 0.6170654E-01  5.427639  
1 1 1 -24 16  2  o 67.736  2.2661 44353.37   2960.20   39521.15   4174.82   49239.37   4197.98   63.885  3.3960 71.344  3.0539 -7.458748      4.567201  
1 1 1 -24 16  3  o 57.120  2.5593 31567.79   2815.99   32480.95   3960.76   30634.40   4004.41   57.889  3.5601 56.203  3.7101 1.685680       5.141878  
1 1 1 -24 16  4  o 48.783  2.4587 23038.13   2308.90   21255.17   3250.09   24854.80   3280.67   46.777  3.6261 50.622  3.3750 -3.845436      4.953716  
1 1 1 -24 16  5  o 65.797  2.4502 41861.73   3107.95   38718.60   4036.71   46437.10   4870.34   63.236  3.3171 69.251  3.6546 -6.015606      4.935505  
1 1 1 -24 16  6  o 46.206  2.4356 20672.78   2165.70   22086.36   3068.27   19269.29   3057.29   47.708  3.3515 44.528  3.5856 3.180603       4.908083  
1 1 1 -24 16  7  o 57.512  3.6610 32067.87   4045.09   32067.87   4045.09   0.0000     0.0000    57.512  3.6610 ?       ?      0.000000       3.661016  
1 1 1 -24 16  8  o 32.559  3.3196 10342.92   2058.16   0.0000     0.0000    10342.92   2058.16   ?       ?      32.559  3.3196 0.000000       3.319590  
1 1 1 -24 16  9  o 54.907  2.5277 29172.14   2673.10   30661.64   3806.24   27722.51   3754.94   56.240  3.5221 53.457  3.6593 2.783733       5.078966  
1 1 1 -24 16  10 o 24.245  1.6782 5702.99    780.926   5569.72    913.249   6065.53    1506.27   23.934  1.9939 24.857  3.2129 -0.9226837     3.781327  
1 1 1 -24 16  11 o 52.448  2.1025 26604.59   2125.26   26168.61   2662.77   27369.73   3527.53   51.990  2.6609 53.127  3.4569 -1.137020      4.362411  
1 1 1 -24 17  1  o 80.764  2.9174 63066.71   4542.92   65229.32   6393.89   60861.98   6455.88   82.091  4.0456 79.278  4.2320 2.812401       5.854621  
1 1 1 -24 17  2  o 12.766  2.6137 1631.54    622.655   1362.76    872.243   1910.82    889.133   11.827  3.5421 13.793  3.3676 -1.965963      4.887451  
1 1 1 -24 17  3  o 49.022  2.4642 23264.03   2325.45   25723.89   3267.82   20740.37   3309.94   51.508  3.3025 46.194  3.7423 5.314091       4.991104  
1 1 1 -24 17  4  o 31.959  1.7065 9890.91    1049.47   8620.40    1957.29   10403.55   1243.30   29.675  3.4814 32.765  1.9741 -3.089125      4.002146  
1 1 1 -24 17  5  o 25.674  2.3278 6417.03    1141.63   7628.63    1607.24   5183.26    1621.88   27.944  3.0265 22.863  3.8072 5.081541       4.863559  
1 1 1 -24 17  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -24 17  7  o 33.693  1.6981 10989.78   1101.34   11398.34   1294.33   9917.92    2096.46   34.301  1.9621 31.861  3.4628 2.440277       3.980068  
1 1 1 -24 17  8  o 56.196  2.5499 30556.02   2760.10   29841.35   3914.98   31262.27   3891.87   55.470  3.6753 56.788  3.5667 -1.317856      5.121500  
1 1 1 -24 17  9  o 16.093  2.4519 2558.05    737.973   2933.37    1052.90   2195.63    1034.64   17.140  3.3006 14.787  3.6463 2.353110       4.918276  
1 1 1 -24 17  10 o 21.913  2.3254 4688.73    969.079   4813.27    1386.31   4569.72    1355.19   22.076  3.3574 21.495  3.3757 0.5805225      4.761037  
1 1 1 -24 18  1  o 54.297  2.5215 28529.10   2636.80   27055.89   3696.89   30054.64   3761.97   52.808  3.6474 55.679  3.5166 -2.871262      5.066546  
1 1 1 -24 18  2  o 15.376  2.4992 2341.83    716.651   1748.92    1002.68   2961.02    1024.67   13.286  3.7468 17.236  3.1960 -3.950294      4.924676  
1 1 1 -24 18  3  o 13.236  2.1280 1734.36    525.486   1208.46    867.987   2038.64    660.229   11.282  3.5621 14.326  2.4760 -3.043866      4.338085  
1 1 1 -24 18  4  o 43.285  2.3040 18142.88   1919.00   18142.88   1919.00   0.0000     0.0000    43.285  2.3040 ?       ?      0.000000       2.303952  
1 1 1 -24 18  5  o 54.793  3.6097 29115.99   3798.35   0.0000     0.0000    29115.99   3798.35   ?       ?      54.793  3.6097 0.000000       3.609658  
1 1 1 -24 18  6  o 44.680  2.4137 19332.56   2074.95   21164.79   2925.05   17476.69   2943.87   46.703  3.2636 42.388  3.6312 4.315571       4.882258  
1 1 1 -24 18  7  o 9.5485  2.6625 905.314    509.366   666.694    703.360   1168.47    738.639   9.0072  3.2093 10.939  3.2556 -1.932155      4.571438  
1 1 1 -24 18  8  o 7.0733  2.4803 423.999    418.776   347.394    576.478   509.594    609.365   7.4268  2.8556 8.1332  2.9751 -0.7063646     4.123793  
1 1 1 -24 19  1  o 25.306  2.3292 6236.06    1125.53   7382.13    1574.71   5039.07    1609.32   27.485  3.0162 22.531  3.8359 4.953947       4.879735  
1 1 1 -24 19  2  o 77.059  4.0268 57494.64   5971.70   57494.64   5971.70   0.0000     0.0000    77.059  4.0268 ?       ?      0.000000       4.026764  
1 1 1 -24 19  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -24 19  4  o 36.933  2.3541 13225.09   1670.36   11838.89   2338.94   14667.96   2386.26   34.837  3.5250 38.842  3.2097 -4.005253      4.767380  
1 1 1 -24 19  5  o 16.380  2.4762 2649.40    758.891   1980.08    1057.87   3359.07    1089.28   14.087  3.8013 18.388  3.1826 -4.301753      4.957668  
1 1 1 -23 -6  8  o 19.402  2.8636 3713.43    1040.76   3713.43    1040.76   0.0000     0.0000    19.402  2.8636 ?       ?      0.000000       2.863564  
1 1 1 -23 -6  9  o 40.953  2.5109 16255.35   1976.29   16255.35   1976.29   0.0000     0.0000    40.953  2.5109 ?       ?      0.000000       2.510903  
1 1 1 -23 -6  10 o 68.560  2.7636 45461.57   3651.67   45461.57   3651.67   0.0000     0.0000    68.560  2.7636 ?       ?      0.000000       2.763650  
1 1 1 -23 -6  11 f 67.206  2.7457 43685.27   3556.07   43685.27   3556.07   0.0000     0.0000    67.206  2.7457 ?       ?      0.000000       2.745682  
1 1 1 -23 -6  12 o 8.9922  3.2019 665.367    700.031   665.367    700.031   0.0000     0.0000    8.9922  3.2019 ?       ?      0.000000       3.201895  
1 1 1 -23 -6  13 o 34.948  2.4423 11851.25   1637.98   11851.25   1637.98   0.0000     0.0000    34.948  2.4423 ?       ?      0.000000       2.442286  
1 1 1 -23 -6  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 -6  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 -6  16 o 32.643  2.4218 10345.81   1515.86   10345.81   1515.86   0.0000     0.0000    32.643  2.4218 ?       ?      0.000000       2.421835  
1 1 1 -23 -5  5  o 35.675  2.4721 12348.60   1692.66   12348.60   1692.66   0.0000     0.0000    35.675  2.4721 ?       ?      0.000000       2.472092  
1 1 1 -23 -5  6  o 18.872  2.8606 3517.16    1009.95   3517.16    1009.95   0.0000     0.0000    18.872  2.8606 ?       ?      0.000000       2.860641  
1 1 1 -23 -5  7  o 35.984  2.4451 12561.13   1689.12   12561.13   1689.12   0.0000     0.0000    35.984  2.4451 ?       ?      0.000000       2.445139  
1 1 1 -23 -5  8  o 18.144  2.7166 3249.19    922.629   3249.19    922.629   0.0000     0.0000    18.144  2.7166 ?       ?      0.000000       2.716598  
1 1 1 -23 -5  9  o 20.563  2.7306 4154.56    1057.57   4154.56    1057.57   0.0000     0.0000    20.563  2.7306 ?       ?      0.000000       2.730635  
1 1 1 -23 -5  10 o 17.623  3.0986 3087.52    1016.09   3087.52    1016.09   0.0000     0.0000    17.623  3.0986 ?       ?      0.000000       3.098630  
1 1 1 -23 -5  11 o 27.394  2.3427 7299.17    1227.47   7299.17    1227.47   0.0000     0.0000    27.394  2.3427 ?       ?      0.000000       2.342674  
1 1 1 -23 -5  12 o 75.130  2.8543 54582.25   4133.88   54582.25   4133.88   0.0000     0.0000    75.130  2.8543 ?       ?      0.000000       2.854345  
1 1 1 -23 -5  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 -5  14 o 54.184  2.5366 28411.15   2646.93   28411.15   2646.93   0.0000     0.0000    54.184  2.5366 ?       ?      0.000000       2.536588  
1 1 1 -23 -5  15 o 9.7757  3.0389 915.502    634.216   915.502    634.216   0.0000     0.0000    9.7757  3.0389 ?       ?      0.000000       3.038876  
1 1 1 -23 -5  16 o 34.695  2.3890 11678.63   1590.97   11678.63   1590.97   0.0000     0.0000    34.695  2.3890 ?       ?      0.000000       2.389043  
1 1 1 -23 -5  17 o 23.562  2.5055 5421.53    1122.62   5421.53    1122.62   0.0000     0.0000    23.562  2.5055 ?       ?      0.000000       2.505460  
1 1 1 -23 -5  18 o 9.6705  3.5574 708.526    873.206   708.526    873.206   0.0000     0.0000    9.6705  3.5574 ?       ?      0.000000       3.557406  
1 1 1 -23 -4  3  o 39.371  2.4487 15025.67   1852.65   15025.67   1852.65   0.0000     0.0000    39.371  2.4487 ?       ?      0.000000       2.448726  
1 1 1 -23 -4  4  o 31.181  2.4554 9446.66    1466.69   9446.66    1466.69   0.0000     0.0000    31.181  2.4554 ?       ?      0.000000       2.455432  
1 1 1 -23 -4  5  f 46.715  2.5108 21133.49   2256.84   21133.49   2256.84   0.0000     0.0000    46.715  2.5108 ?       ?      0.000000       2.510785  
1 1 1 -23 -4  6  o 40.173  2.4819 15643.00   1916.09   15643.00   1916.09   0.0000     0.0000    40.173  2.4819 ?       ?      0.000000       2.481874  
1 1 1 -23 -4  7  o 20.543  2.6898 4144.63    1041.51   4144.63    1041.51   0.0000     0.0000    20.543  2.6898 ?       ?      0.000000       2.689822  
1 1 1 -23 -4  8  o 57.064  2.5836 31507.60   2839.79   31507.60   2839.79   0.0000     0.0000    57.064  2.5836 ?       ?      0.000000       2.583581  
1 1 1 -23 -4  9  o 30.998  1.9541 9315.25    1163.84   9315.25    1163.84   0.0000     0.0000    30.998  1.9541 ?       ?      0.000000       1.954088  
1 1 1 -23 -4  10 o 33.981  2.4515 11207.68   1597.95   11207.68   1597.95   0.0000     0.0000    33.981  2.4515 ?       ?      0.000000       2.451502  
1 1 1 -23 -4  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 -4  12 o 71.445  2.6465 49355.31   3645.13   49355.31   3645.13   0.0000     0.0000    71.445  2.6465 ?       ?      0.000000       2.646457  
1 1 1 -23 -4  13 o 18.773  2.6503 3470.50    934.149   3470.50    934.149   0.0000     0.0000    18.773  2.6503 ?       ?      0.000000       2.650269  
1 1 1 -23 -4  14 o 25.003  2.4518 6094.54    1168.67   6094.54    1168.67   0.0000     0.0000    25.003  2.4518 ?       ?      0.000000       2.451789  
1 1 1 -23 -4  15 o 19.230  2.5964 3635.73    939.626   3635.73    939.626   0.0000     0.0000    19.230  2.5964 ?       ?      0.000000       2.596383  
1 1 1 -23 -4  16 o 33.111  1.9444 10622.58   1237.82   10622.58   1237.82   0.0000     0.0000    33.111  1.9444 ?       ?      0.000000       1.944351  
1 1 1 -23 -4  17 o 28.876  2.3923 8106.92    1322.12   8106.92    1322.12   0.0000     0.0000    28.876  2.3923 ?       ?      0.000000       2.392272  
1 1 1 -23 -4  18 o 67.205  2.7064 43682.97   3505.42   43682.97   3505.42   0.0000     0.0000    67.205  2.7064 ?       ?      0.000000       2.706421  
1 1 1 -23 -4  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 -3  2  o 44.795  2.4708 19434.93   2129.21   17895.75   3008.74   20979.05   3013.57   42.894  3.6673 46.489  3.3797 -3.595100      4.987117  
1 1 1 -23 -3  3  o 48.098  3.5369 22459.54   3262.36   22459.54   3262.36   0.0000     0.0000    48.098  3.5369 ?       ?      0.000000       3.536882  
1 1 1 -23 -3  4  o 26.438  2.5012 6809.78    1261.87   6809.78    1261.87   0.0000     0.0000    26.438  2.5012 ?       ?      0.000000       2.501191  
1 1 1 -23 -3  5  o 39.902  2.4779 15433.59   1900.08   15433.59   1900.08   0.0000     0.0000    39.902  2.4779 ?       ?      0.000000       2.477947  
1 1 1 -23 -3  6  o 34.847  2.4872 11785.50   1662.83   11785.50   1662.83   0.0000     0.0000    34.847  2.4872 ?       ?      0.000000       2.487205  
1 1 1 -23 -3  7  o 72.937  2.8105 51445.21   3951.39   51445.21   3951.39   0.0000     0.0000    72.937  2.8105 ?       ?      0.000000       2.810496  
1 1 1 -23 -3  8  o 74.813  2.8287 54122.28   4079.57   54122.28   4079.57   0.0000     0.0000    74.813  2.8287 ?       ?      0.000000       2.828720  
1 1 1 -23 -3  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 -3  10 o 23.695  3.6058 5545.55    1598.06   5545.55    1598.06   0.0000     0.0000    23.695  3.6058 ?       ?      0.000000       3.605773  
1 1 1 -23 -3  11 f 11.565  2.9882 1340.02    672.122   1340.02    672.122   0.0000     0.0000    11.565  2.9882 ?       ?      0.000000       2.988181  
1 1 1 -23 -3  12 o 35.526  2.3837 12241.86   1625.93   12241.86   1625.93   0.0000     0.0000    35.526  2.3837 ?       ?      0.000000       2.383656  
1 1 1 -23 -3  13 o 25.442  2.4437 6308.06    1185.92   6308.06    1185.92   0.0000     0.0000    25.442  2.4437 ?       ?      0.000000       2.443652  
1 1 1 -23 -3  14 o 22.603  2.4183 4989.66    1039.21   4989.66    1039.21   0.0000     0.0000    22.603  2.4183 ?       ?      0.000000       2.418276  
1 1 1 -23 -3  15 f 19.865  2.5769 3874.32    965.311   3874.32    965.311   0.0000     0.0000    19.865  2.5769 ?       ?      0.000000       2.576941  
1 1 1 -23 -3  16 o 33.817  2.3822 11097.50   1545.80   11097.50   1545.80   0.0000     0.0000    33.817  2.3822 ?       ?      0.000000       2.382177  
1 1 1 -23 -3  17 o 51.763  2.1419 25917.09   2136.59   25917.09   2136.59   0.0000     0.0000    51.763  2.1419 ?       ?      0.000000       2.141948  
1 1 1 -23 -3  18 o 21.719  2.1158 4598.22    876.205   4598.22    876.205   0.0000     0.0000    21.719  2.1158 ?       ?      0.000000       2.115757  
1 1 1 -23 -3  19 o 34.464  2.0083 11507.99   1330.87   11507.99   1330.87   0.0000     0.0000    34.464  2.0083 ?       ?      0.000000       2.008296  
1 1 1 -23 -3  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 -2  1  o 47.740  2.1486 22052.11   1975.90   19904.05   2456.83   25986.01   3324.78   45.314  2.8215 51.769  3.3435 -6.454746      4.374857  
1 1 1 -23 -2  2  o 48.038  2.4962 22343.30   2307.83   19514.95   3259.58   25186.21   3267.96   44.794  3.8039 50.963  3.3388 -6.168213      5.061385  
1 1 1 -23 -2  3  o 44.112  2.4625 18848.38   2089.52   15498.48   2943.94   22249.20   2966.23   39.876  3.8716 47.893  3.2258 -8.017662      5.039340  
1 1 1 -23 -2  4  o 27.221  2.4824 7214.36    1290.61   7435.15    1807.73   6984.82    1843.18   27.530  3.4776 26.643  3.6804 0.8868942      5.063444  
1 1 1 -23 -2  5  o 71.133  2.7760 48932.90   3806.14   48932.90   3806.14   0.0000     0.0000    71.133  2.7760 ?       ?      0.000000       2.775999  
1 1 1 -23 -2  6  o 75.516  2.7246 55136.95   3967.00   55136.95   3967.00   0.0000     0.0000    75.516  2.7246 ?       ?      0.000000       2.724616  
1 1 1 -23 -2  7  o 57.390  2.5989 31868.60   2872.92   31868.60   2872.92   0.0000     0.0000    57.390  2.5989 ?       ?      0.000000       2.598878  
1 1 1 -23 -2  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 -2  9  o 43.561  2.4192 18379.22   2027.19   18379.22   2027.19   0.0000     0.0000    43.561  2.4192 ?       ?      0.000000       2.419245  
1 1 1 -23 -2  10 o 6.9653  2.7088 284.792    523.083   284.792    523.083   0.0000     0.0000    6.9653  2.7088 ?       ?      0.000000       2.708780  
1 1 1 -23 -2  11 f 32.902  1.8980 10487.80   1200.91   10487.80   1200.91   0.0000     0.0000    32.902  1.8980 ?       ?      0.000000       1.898039  
1 1 1 -23 -2  12 o 28.251  2.3778 7761.32    1285.29   7761.32    1285.29   0.0000     0.0000    28.251  2.3778 ?       ?      0.000000       2.377837  
1 1 1 -23 -2  13 o 46.952  2.4499 21344.46   2213.76   21344.46   2213.76   0.0000     0.0000    46.952  2.4499 ?       ?      0.000000       2.449929  
1 1 1 -23 -2  14 f 14.310  2.9246 2050.07    780.946   2050.07    780.946   0.0000     0.0000    14.310  2.9246 ?       ?      0.000000       2.924639  
1 1 1 -23 -2  15 o 26.747  1.7112 6936.12    879.244   6936.12    879.244   0.0000     0.0000    26.747  1.7112 ?       ?      0.000000       1.711165  
1 1 1 -23 -2  16 o 44.454  2.4278 19138.48   2076.35   19138.48   2076.35   0.0000     0.0000    44.454  2.4278 ?       ?      0.000000       2.427809  
1 1 1 -23 -2  17 o 20.355  2.1119 4043.83    818.138   4043.83    818.138   0.0000     0.0000    20.355  2.1119 ?       ?      0.000000       2.111912  
1 1 1 -23 -2  18 o 13.098  2.9339 1722.63    723.688   1722.63    723.688   0.0000     0.0000    13.098  2.9339 ?       ?      0.000000       2.933939  
1 1 1 -23 -2  19 o 9.6177  3.0163 881.780    623.383   881.780    623.383   0.0000     0.0000    9.6177  3.0163 ?       ?      0.000000       3.016324  
1 1 1 -23 -2  20 o 35.550  3.4458 12317.95   2336.08   12317.95   2336.08   0.0000     0.0000    35.550  3.4458 ?       ?      0.000000       3.445835  
1 1 1 -23 -2  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 -1  1  o 38.941  1.9633 14679.70   1471.70   14851.46   1799.84   14333.16   2556.53   39.145  2.3923 38.369  3.4882 0.7756195      4.229733  
1 1 1 -23 -1  2  o 48.115  2.4901 22414.03   2305.96   21015.20   3259.36   23815.90   3262.89   46.508  3.6583 49.544  3.4314 -3.036419      5.015758  
1 1 1 -23 -1  3  o 41.325  2.4478 16547.75   1944.72   14223.51   2734.91   18924.88   2765.85   38.196  3.7562 44.150  3.2671 -5.954391      4.978219  
1 1 1 -23 -1  4  o 37.065  2.4347 13323.21   1733.15   11872.90   2435.21   14811.87   2467.20   34.873  3.6709 39.026  3.3046 -4.153248      4.939240  
1 1 1 -23 -1  5  o 45.774  2.4911 20292.05   2193.87   21857.87   3121.54   18763.67   3083.99   47.454  3.4293 43.929  3.6687 3.525169       5.021909  
1 1 1 -23 -1  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 -1  7  o 71.217  2.7770 49048.09   3812.04   49048.09   3812.04   0.0000     0.0000    71.217  2.7770 ?       ?      0.000000       2.777027  
1 1 1 -23 -1  8  o 52.377  2.1657 26535.47   2185.91   26535.47   2185.91   0.0000     0.0000    52.377  2.1657 ?       ?      0.000000       2.165696  
1 1 1 -23 -1  9  o 23.923  2.4046 5581.88    1095.88   5581.88    1095.88   0.0000     0.0000    23.923  2.4046 ?       ?      0.000000       2.404642  
1 1 1 -23 -1  10 o 19.368  2.1525 3666.86    791.530   3666.86    791.530   0.0000     0.0000    19.368  2.1525 ?       ?      0.000000       2.152511  
1 1 1 -23 -1  11 o 37.531  2.3777 13655.61   1714.52   13655.61   1714.52   0.0000     0.0000    37.531  2.3777 ?       ?      0.000000       2.377747  
1 1 1 -23 -1  12 o 37.699  2.3756 13778.12   1720.80   13778.12   1720.80   0.0000     0.0000    37.699  2.3756 ?       ?      0.000000       2.375633  
1 1 1 -23 -1  13 o 48.505  2.0761 22759.95   1940.25   22759.95   1940.25   0.0000     0.0000    48.505  2.0761 ?       ?      0.000000       2.076091  
1 1 1 -23 -1  14 o 15.301  2.8467 2333.85    810.239   2333.85    810.239   0.0000     0.0000    15.301  2.8467 ?       ?      0.000000       2.846698  
1 1 1 -23 -1  15 o 23.619  2.0479 5427.08    924.891   5427.08    924.891   0.0000     0.0000    23.619  2.0479 ?       ?      0.000000       2.047919  
1 1 1 -23 -1  16 o 58.663  2.5741 33293.80   2909.15   33293.80   2909.15   0.0000     0.0000    58.663  2.5741 ?       ?      0.000000       2.574131  
1 1 1 -23 -1  17 o 36.461  1.9002 12871.34   1333.34   12871.34   1333.34   0.0000     0.0000    36.461  1.9002 ?       ?      0.000000       1.900163  
1 1 1 -23 -1  18 o 54.937  2.5239 29203.88   2670.54   29203.88   2670.54   0.0000     0.0000    54.937  2.5239 ?       ?      0.000000       2.523882  
1 1 1 -23 -1  19 o 11.333  2.9441 1286.38    650.094   1286.38    650.094   0.0000     0.0000    11.333  2.9441 ?       ?      0.000000       2.944120  
1 1 1 -23 -1  20 o 26.515  2.4371 6845.97    1234.00   6845.97    1234.00   0.0000     0.0000    26.515  2.4371 ?       ?      0.000000       2.437120  
1 1 1 -23 -1  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 0   1  o 56.611  2.2335 30993.92   2437.02   32165.70   3095.89   29084.91   3951.56   57.649  2.7891 54.754  3.7599 2.895046       4.681382  
1 1 1 -23 0   2  o 77.203  2.8656 57631.70   4264.98   58587.07   6031.52   56676.28   6031.67   77.789  4.0287 76.503  4.0975 1.286171       5.746251  
1 1 1 -23 0   3  o 73.486  2.8021 52220.32   3969.43   48826.38   5606.08   55632.59   5621.18   70.991  4.1066 75.806  3.8523 -4.815414      5.630681  
1 1 1 -23 0   4  o 70.390  3.8978 47990.66   5277.95   47990.66   5277.95   0.0000     0.0000    70.390  3.8978 ?       ?      0.000000       3.897809  
1 1 1 -23 0   5  o 38.989  3.3727 14788.43   2514.58   0.0000     0.0000    14788.43   2514.58   ?       ?      38.989  3.3727 0.000000       3.372733  
1 1 1 -23 0   6  o 20.330  2.4607 4049.37    946.469   5017.73    1344.69   3098.62    1332.41   22.575  3.1717 17.564  4.0158 5.011181       5.117244  
1 1 1 -23 0   7  o 98.524  4.5801 93933.78   8690.82   93933.78   8690.82   0.0000     0.0000    98.524  4.5801 ?       ?      0.000000       4.580143  
1 1 1 -23 0   8  o 52.867  2.5056 27048.74   2550.92   27048.74   2550.92   0.0000     0.0000    52.867  2.5056 ?       ?      0.000000       2.505633  
1 1 1 -23 0   9  o 8.5331  2.8610 657.307    555.525   657.307    555.525   0.0000     0.0000    8.5331  2.8610 ?       ?      0.000000       2.860981  
1 1 1 -23 0   10 o 19.492  2.5017 3728.86    920.012   3728.86    920.012   0.0000     0.0000    19.492  2.5017 ?       ?      0.000000       2.501704  
1 1 1 -23 0   11 o 60.167  2.5918 35021.02   3004.51   35021.02   3004.51   0.0000     0.0000    60.167  2.5918 ?       ?      0.000000       2.591806  
1 1 1 -23 0   12 o 16.705  2.6746 2762.34    833.768   2762.34    833.768   0.0000     0.0000    16.705  2.6746 ?       ?      0.000000       2.674633  
1 1 1 -23 0   13 o 19.568  2.5507 3759.97    940.973   3759.97    940.973   0.0000     0.0000    19.568  2.5507 ?       ?      0.000000       2.550694  
1 1 1 -23 0   14 o 17.777  2.6646 3119.34    886.620   3119.34    886.620   0.0000     0.0000    17.777  2.6646 ?       ?      0.000000       2.664558  
1 1 1 -23 0   15 o 30.540  1.9095 9041.37    1120.56   9041.37    1120.56   0.0000     0.0000    30.540  1.9095 ?       ?      0.000000       1.909474  
1 1 1 -23 0   16 o 23.177  2.4768 5246.34    1091.47   5246.34    1091.47   0.0000     0.0000    23.177  2.4768 ?       ?      0.000000       2.476824  
1 1 1 -23 0   17 o 10.595  3.0794 1104.21    667.476   1104.21    667.476   0.0000     0.0000    10.595  3.0794 ?       ?      0.000000       3.079356  
1 1 1 -23 0   18 o 31.543  2.3673 9661.39    1431.53   9661.39    1431.53   0.0000     0.0000    31.543  2.3673 ?       ?      0.000000       2.367280  
1 1 1 -23 0   19 o 23.601  2.4290 5435.46    1091.31   5435.46    1091.31   0.0000     0.0000    23.601  2.4290 ?       ?      0.000000       2.428987  
1 1 1 -23 0   20 o 26.144  2.3918 6655.11    1194.23   6655.11    1194.23   0.0000     0.0000    26.144  2.3918 ?       ?      0.000000       2.391798  
1 1 1 -23 0   21 o 22.544  3.6384 5032.63    1530.16   5032.63    1530.16   0.0000     0.0000    22.544  3.6384 ?       ?      0.000000       3.638448  
1 1 1 -23 1   1  o 58.728  2.6006 33368.79   2942.19   32441.77   4138.38   34316.24   4183.75   57.843  3.7244 59.502  3.6586 -1.658440      5.220778  
1 1 1 -23 1   2  o 21.704  2.2193 4596.33    917.135   4047.93    1142.85   5588.38    1537.13   20.254  3.0135 23.811  3.4425 -3.557421      4.575119  
1 1 1 -23 1   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 1   4  o 14.751  2.8366 2172.49    778.739   2940.80    1177.20   1574.66    1038.42   17.124  3.6700 12.751  3.8749 4.373470       5.337007  
1 1 1 -23 1   5  o 38.117  2.3650 14083.60   1732.36   10289.90   2445.94   17902.18   2453.94   32.399  3.9936 42.955  2.9766 -10.55572      4.980822  
1 1 1 -23 1   6  o 98.083  3.1969 92992.26   6047.37   80405.36   8497.23   105910.60  8608.39   91.123  4.8460 104.643 4.2687 -13.51941      6.457978  
1 1 1 -23 1   7  o 63.000  2.4294 38381.59   2950.24   32057.31   3829.81   47612.06   4626.83   57.514  3.4641 70.136  3.4263 -12.62150      4.872326  
1 1 1 -23 1   8  o 11.119  3.6013 1152.85    882.893   1152.85    882.893   0.0000     0.0000    11.119  3.6013 ?       ?      0.000000       3.601288  
1 1 1 -23 1   9  o 24.195  2.3933 5707.80    1103.62   5707.80    1103.62   0.0000     0.0000    24.195  2.3933 ?       ?      0.000000       2.393273  
1 1 1 -23 1   10 o 31.795  1.8261 9793.80    1116.55   9793.80    1116.55   0.0000     0.0000    31.795  1.8261 ?       ?      0.000000       1.826069  
1 1 1 -23 1   11 o 52.137  2.4906 26308.09   2500.52   26308.09   2500.52   0.0000     0.0000    52.137  2.4906 ?       ?      0.000000       2.490623  
1 1 1 -23 1   12 o 25.692  2.3997 6429.14    1176.84   6429.14    1176.84   0.0000     0.0000    25.692  2.3997 ?       ?      0.000000       2.399668  
1 1 1 -23 1   13 o 43.697  2.4109 18493.58   2026.60   18493.58   2026.60   0.0000     0.0000    43.697  2.4109 ?       ?      0.000000       2.410867  
1 1 1 -23 1   14 o 22.276  2.0982 4833.90    891.974   4833.90    891.974   0.0000     0.0000    22.276  2.0982 ?       ?      0.000000       2.098151  
1 1 1 -23 1   15 o 79.601  2.8812 61264.46   4421.81   61264.46   4421.81   0.0000     0.0000    79.601  2.8812 ?       ?      0.000000       2.881157  
1 1 1 -23 1   16 o 25.723  2.4268 6446.21    1191.31   6446.21    1191.31   0.0000     0.0000    25.723  2.4268 ?       ?      0.000000       2.426779  
1 1 1 -23 1   17 o 72.443  2.7594 50748.70   3853.36   50748.70   3853.36   0.0000     0.0000    72.443  2.7594 ?       ?      0.000000       2.759352  
1 1 1 -23 1   18 o 23.362  2.4536 5328.35    1090.48   5328.35    1090.48   0.0000     0.0000    23.362  2.4536 ?       ?      0.000000       2.453558  
1 1 1 -23 1   19 o 15.823  2.7401 2487.28    807.004   2487.28    807.004   0.0000     0.0000    15.823  2.7401 ?       ?      0.000000       2.740124  
1 1 1 -23 1   20 o 42.867  1.9614 17780.58   1619.47   17780.58   1619.47   0.0000     0.0000    42.867  1.9614 ?       ?      0.000000       1.961445  
1 1 1 -23 1   21 o 33.301  3.4361 10821.95   2178.07   10821.95   2178.07   0.0000     0.0000    33.301  3.4361 ?       ?      0.000000       3.436075  
1 1 1 -23 2   1  o 43.560  3.4986 18440.22   2918.38   18440.22   2918.38   0.0000     0.0000    43.560  3.4986 ?       ?      0.000000       3.498562  
1 1 1 -23 2   2  o 74.460  3.9953 53690.15   5724.11   0.0000     0.0000    53690.15   5724.11   ?       ?      74.460  3.9953 0.000000       3.995288  
1 1 1 -23 2   3  o 47.946  2.4430 22255.46   2254.60   20600.44   3174.37   23940.24   3202.78   46.049  3.5981 49.679  3.3580 -3.630566      4.921631  
1 1 1 -23 2   4  o 57.496  2.5482 31984.10   2822.40   27606.56   3974.78   36435.95   4008.38   53.328  3.8861 61.334  3.3973 -8.005703      5.161783  
1 1 1 -23 2   5  o 60.373  2.5861 35260.41   3008.25   32614.43   4248.97   37919.73   4259.67   57.992  3.8151 62.566  3.5398 -4.574173      5.204366  
1 1 1 -23 2   6  f 116.076 3.5628 130224.50  7977.07   126232.80  11287.14  134208.00  11275.43  114.222 5.1300 117.789 4.9679 -3.566940      7.141222  
1 1 1 -23 2   7  o 47.161  2.4358 21533.68   2210.96   20258.23   3135.05   22795.74   3118.56   45.663  3.5838 48.472  3.3521 -2.808685      4.907126  
1 1 1 -23 2   8  f 36.050  2.3575 12602.74   1632.33   11458.35   2319.32   13725.94   2297.74   34.264  3.5568 37.567  3.1975 -3.303089      4.782740  
1 1 1 -23 2   9  o 65.143  3.1435 41072.27   3942.97   41072.27   3942.97   0.0000     0.0000    65.143  3.1435 ?       ?      0.000000       3.143459  
1 1 1 -23 2   10 o 65.297  2.6605 41238.25   3347.90   41238.25   3347.90   0.0000     0.0000    65.297  2.6605 ?       ?      0.000000       2.660500  
1 1 1 -23 2   11 o 37.395  2.3673 13557.33   1700.86   13557.33   1700.86   0.0000     0.0000    37.395  2.3673 ?       ?      0.000000       2.367314  
1 1 1 -23 2   12 o 22.645  1.9029 4986.48    824.483   4986.48    824.483   0.0000     0.0000    22.645  1.9029 ?       ?      0.000000       1.902897  
1 1 1 -23 2   13 f 63.342  2.3858 38796.79   2913.21   38796.79   2913.21   0.0000     0.0000    63.342  2.3858 ?       ?      0.000000       2.385773  
1 1 1 -23 2   14 o 76.445  2.8292 56505.59   4169.52   56505.59   4169.52   0.0000     0.0000    76.445  2.8292 ?       ?      0.000000       2.829157  
1 1 1 -23 2   15 f 45.898  2.4137 20398.06   2131.99   20398.06   2131.99   0.0000     0.0000    45.898  2.4137 ?       ?      0.000000       2.413734  
1 1 1 -23 2   16 o 40.378  3.4466 15857.55   2661.94   15857.55   2661.94   0.0000     0.0000    40.378  3.4466 ?       ?      0.000000       3.446627  
1 1 1 -23 2   17 o 26.502  1.9608 6818.96    996.448   6818.96    996.448   0.0000     0.0000    26.502  1.9608 ?       ?      0.000000       1.960821  
1 1 1 -23 2   18 o 94.954  3.0809 87152.80   5642.20   87152.80   5642.20   0.0000     0.0000    94.954  3.0809 ?       ?      0.000000       3.080928  
1 1 1 -23 2   19 o 69.331  2.5062 46475.11   3350.06   46475.11   3350.06   0.0000     0.0000    69.331  2.5062 ?       ?      0.000000       2.506172  
1 1 1 -23 2   20 o 31.330  1.9231 9513.61    1157.95   9513.61    1157.95   0.0000     0.0000    31.330  1.9231 ?       ?      0.000000       1.923105  
1 1 1 -23 2   21 o 8.1459  2.9623 519.518    602.862   519.518    602.862   0.0000     0.0000    8.1459  2.9623 ?       ?      0.000000       2.962292  
1 1 1 -23 3   1  o 40.109  2.4135 15590.59   1860.81   17738.97   2661.40   13535.85   2602.74   42.738  3.2489 37.261  3.6644 5.477028       4.897209  
1 1 1 -23 3   2  o 52.749  2.5010 26927.88   2540.53   27426.15   3584.61   26424.99   3601.16   53.179  3.5100 52.189  3.5950 0.9897232      5.024336  
1 1 1 -23 3   3  o 34.135  2.3366 11304.24   1531.08   10179.21   2155.85   12449.16   2174.83   32.277  3.5153 35.765  3.1819 -3.487717      4.741493  
1 1 1 -23 3   4  o 60.335  2.2471 35199.79   2613.72   31092.39   4171.35   37854.79   3353.71   56.615  3.8379 62.551  2.7833 -5.935528      4.740859  
1 1 1 -23 3   5  o 48.599  2.4436 22863.73   2286.06   18754.85   3222.27   27027.70   3243.79   43.904  3.8390 52.809  3.1956 -8.905487      4.994948  
1 1 1 -23 3   6  o 84.311  2.9618 68722.52   4814.94   70719.75   6812.27   66728.71   6806.43   85.480  4.1390 83.021  4.2595 2.458954       5.939228  
1 1 1 -23 3   7  f 50.996  2.1184 25155.19   2081.73   23951.57   2602.94   27291.38   3467.69   49.730  2.7207 53.054  3.4024 -3.324455      4.356404  
1 1 1 -23 3   8  o 75.826  2.8207 55595.56   4123.32   55630.69   5847.68   55560.83   5814.98   75.797  4.0091 75.750  3.9890 0.4668427E-01  5.655583  
1 1 1 -23 3   9  o 83.357  2.9447 67177.44   4732.90   69960.96   6710.94   64422.94   6675.87   85.021  4.0993 81.570  4.2525 3.450424       5.906656  
1 1 1 -23 3   10 o 19.143  2.6512 3606.11    953.854   3606.11    953.854   0.0000     0.0000    19.143  2.6512 ?       ?      0.000000       2.651206  
1 1 1 -23 3   11 o 34.363  2.3534 11455.37   1552.32   11455.37   1552.32   0.0000     0.0000    34.363  2.3534 ?       ?      0.000000       2.353379  
1 1 1 -23 3   12 o 29.530  1.5591 8443.53    885.976   8443.53    885.976   0.0000     0.0000    29.530  1.5591 ?       ?      0.000000       1.559108  
1 1 1 -23 3   13 f 66.960  2.6834 43364.16   3463.00   43364.16   3463.00   0.0000     0.0000    66.960  2.6834 ?       ?      0.000000       2.683406  
1 1 1 -23 3   14 o 30.376  2.3656 8963.73    1376.80   8963.73    1376.80   0.0000     0.0000    30.376  2.3656 ?       ?      0.000000       2.365613  
1 1 1 -23 3   15 o 59.700  2.3074 34465.96   2655.26   34465.96   2655.26   0.0000     0.0000    59.700  2.3074 ?       ?      0.000000       2.307408  
1 1 1 -23 3   16 o 36.780  1.9165 13097.57   1356.61   13097.57   1356.61   0.0000     0.0000    36.780  1.9165 ?       ?      0.000000       1.916543  
1 1 1 -23 3   17 o 23.331  2.4615 5314.53    1092.37   5314.53    1092.37   0.0000     0.0000    23.331  2.4615 ?       ?      0.000000       2.461495  
1 1 1 -23 3   18 o 27.241  2.3993 7221.09    1249.37   7221.09    1249.37   0.0000     0.0000    27.241  2.3993 ?       ?      0.000000       2.399348  
1 1 1 -23 3   19 o 45.910  2.0305 20392.20   1795.86   20392.20   1795.86   0.0000     0.0000    45.910  2.0305 ?       ?      0.000000       2.030533  
1 1 1 -23 3   20 o 22.184  2.4564 4810.24    1034.74   4810.24    1034.74   0.0000     0.0000    22.184  2.4564 ?       ?      0.000000       2.456363  
1 1 1 -23 3   21 o 39.154  1.9403 14839.37   1462.60   14839.37   1462.60   0.0000     0.0000    39.154  1.9403 ?       ?      0.000000       1.940330  
1 1 1 -23 4   1  o 34.674  1.8091 11640.84   1207.20   11018.32   1429.59   13187.99   2253.72   33.708  2.2083 36.817  3.2015 -3.109856      3.889211  
1 1 1 -23 4   2  o 46.085  1.6979 20535.69   1508.52   21856.74   2137.95   19225.88   2128.83   47.519  2.3369 44.552  2.4841 2.966896       3.410505  
1 1 1 -23 4   3  f 97.480  3.1812 91853.40   5980.77   92623.09   8372.69   91051.48   8546.13   97.839  4.4428 96.998  4.5751 0.8414917      6.377341  
1 1 1 -23 4   4  o 44.819  2.0115 19435.89   1736.65   17602.32   2119.33   23183.40   3029.86   42.617  2.5872 48.893  3.2269 -6.275467      4.135997  
1 1 1 -23 4   5  o 92.434  3.1064 82594.08   5537.33   80732.32   7813.02   84473.05   7849.04   91.329  4.4431 93.430  4.3622 -2.100616      6.226501  
1 1 1 -23 4   6  o 64.763  2.6505 40567.20   3307.98   45759.41   4677.90   35373.72   4678.48   68.749  3.5352 60.391  4.0346 8.357906       5.364294  
1 1 1 -23 4   7  o 34.266  1.7985 11368.76   1185.95   11232.34   2181.95   11425.96   1412.86   33.939  3.3736 34.332  2.1416 -0.3932304     3.995965  
1 1 1 -23 4   8  o 48.698  1.9864 22937.12   1864.18   24955.32   2310.87   19176.31   3154.51   50.782  2.3628 44.409  3.7121 6.373299       4.400280  
1 1 1 -23 4   9  o 33.121  2.3479 10645.63   1492.04   11827.71   2120.96   9487.53    2099.34   34.853  3.1863 31.144  3.5540 3.709713       4.773202  
1 1 1 -23 4   10 o 39.765  2.3763 15323.45   1816.56   14676.24   2579.30   15960.43   2558.83   38.831  3.4763 40.522  3.2983 -1.691181      4.791998  
1 1 1 -23 4   11 o 25.081  2.3803 6129.05    1139.14   6129.05    1139.14   0.0000     0.0000    25.081  2.3803 ?       ?      0.000000       2.380283  
1 1 1 -23 4   12 o 64.124  2.4008 39760.42   2967.86   39760.42   2967.86   0.0000     0.0000    64.124  2.4008 ?       ?      0.000000       2.400824  
1 1 1 -23 4   13 o 48.669  2.4507 22929.97   2296.01   22929.97   2296.01   0.0000     0.0000    48.669  2.4507 ?       ?      0.000000       2.450713  
1 1 1 -23 4   14 o 26.430  2.3875 6800.04    1205.47   6800.04    1205.47   0.0000     0.0000    26.430  2.3875 ?       ?      0.000000       2.387478  
1 1 1 -23 4   15 o 69.580  2.5217 46809.95   3382.92   46809.95   3382.92   0.0000     0.0000    69.580  2.5217 ?       ?      0.000000       2.521715  
1 1 1 -23 4   16 f 44.299  3.4669 19065.41   2942.39   19065.41   2942.39   0.0000     0.0000    44.299  3.4669 ?       ?      0.000000       3.466921  
1 1 1 -23 4   17 o 26.153  2.4129 6660.53    1204.94   6660.53    1204.94   0.0000     0.0000    26.153  2.4129 ?       ?      0.000000       2.412927  
1 1 1 -23 4   18 o 22.214  2.4806 4824.21    1046.03   4824.21    1046.03   0.0000     0.0000    22.214  2.4806 ?       ?      0.000000       2.480631  
1 1 1 -23 4   19 o 16.401  2.7220 2667.13    831.961   2667.13    831.961   0.0000     0.0000    16.401  2.7220 ?       ?      0.000000       2.721967  
1 1 1 -23 4   20 o 32.134  2.3605 10024.61   1454.65   10024.61   1454.65   0.0000     0.0000    32.134  2.3605 ?       ?      0.000000       2.360507  
1 1 1 -23 4   21 o 17.055  2.0769 2850.17    669.961   2850.17    669.961   0.0000     0.0000    17.055  2.0769 ?       ?      0.000000       2.076909  
1 1 1 -23 5   1  o 78.580  2.8825 59704.28   4366.83   57928.70   6171.50   61484.60   6179.75   77.343  4.1469 79.695  4.0283 -2.351189      5.781389  
1 1 1 -23 5   2  o 72.354  2.7774 50624.95   3873.74   51541.29   5473.25   49705.22   5483.37   72.956  3.8989 71.636  3.9792 1.319443       5.570914  
1 1 1 -23 5   3  o 63.549  2.3618 39050.04   2893.54   39757.64   4568.28   38575.96   3739.27   64.060  3.7085 63.131  3.0763 0.9284286      4.818344  
1 1 1 -23 5   4  o 77.245  2.8484 57694.05   4241.79   64360.00   5983.82   50960.93   6013.90   81.552  3.8099 72.519  4.3136 9.033020       5.755237  
1 1 1 -23 5   5  o 43.092  2.3886 17985.46   1979.97   19903.69   2789.74   16038.46   2810.57   45.287  3.2106 40.594  3.6232 4.693813       4.840984  
1 1 1 -23 5   6  o 94.468  3.1054 86265.84   5657.66   81081.30   7888.67   91756.97   8118.55   91.525  4.4766 97.385  4.3276 -5.859428      6.226403  
1 1 1 -23 5   7  o 99.697  3.2417 96077.86   6233.16   90288.91   8817.73   101859.70  8812.32   96.582  4.7420 102.610 4.4576 -6.028908      6.508247  
1 1 1 -23 5   8  o 20.219  2.4585 4005.82    940.260   5355.81    1337.82   2688.02    1321.78   23.355  3.0381 16.372  4.1697 6.982744       5.159136  
1 1 1 -23 5   9  o 33.445  1.8640 10834.27   1199.18   10263.21   1441.97   12114.89   2159.36   32.520  2.3111 35.276  3.2047 -2.755863      3.951079  
1 1 1 -23 5   10 o 59.358  2.5733 34086.25   2942.82   35033.95   4177.73   33152.88   4146.02   60.126  3.6146 58.479  3.6900 1.647144       5.165385  
1 1 1 -23 5   11 o 88.084  4.0715 75080.09   6907.23   75080.09   6907.23   0.0000     0.0000    88.084  4.0715 ?       ?      0.000000       4.071472  
1 1 1 -23 5   12 o 28.260  2.3575 7765.36    1274.92   7765.36    1274.92   0.0000     0.0000    28.260  2.3575 ?       ?      0.000000       2.357489  
1 1 1 -23 5   13 o 57.536  2.2446 32013.93   2489.33   32013.93   2489.33   0.0000     0.0000    57.536  2.2446 ?       ?      0.000000       2.244640  
1 1 1 -23 5   14 o 78.436  2.7209 59477.50   4115.33   59477.50   4115.33   0.0000     0.0000    78.436  2.7209 ?       ?      0.000000       2.720937  
1 1 1 -23 5   15 o 34.495  2.2484 11538.76   1489.69   11538.76   1489.69   0.0000     0.0000    34.495  2.2484 ?       ?      0.000000       2.248429  
1 1 1 -23 5   16 o 78.738  2.8635 59943.58   4347.02   59943.58   4347.02   0.0000     0.0000    78.738  2.8635 ?       ?      0.000000       2.863525  
1 1 1 -23 5   17 o 28.904  2.3825 8121.67    1318.11   8121.67    1318.11   0.0000     0.0000    28.904  2.3825 ?       ?      0.000000       2.382535  
1 1 1 -23 5   18 o 20.674  2.1082 4170.11    829.948   4170.11    829.948   0.0000     0.0000    20.674  2.1082 ?       ?      0.000000       2.108176  
1 1 1 -23 5   19 o 73.164  2.7768 51762.80   3916.28   51762.80   3916.28   0.0000     0.0000    73.164  2.7768 ?       ?      0.000000       2.776752  
1 1 1 -23 5   20 o 33.144  2.3620 10661.39   1501.98   10661.39   1501.98   0.0000     0.0000    33.144  2.3620 ?       ?      0.000000       2.362011  
1 1 1 -23 5   21 o 25.788  2.3973 6477.20    1180.26   6477.20    1180.26   0.0000     0.0000    25.788  2.3973 ?       ?      0.000000       2.397307  
1 1 1 -23 6   1  o 80.132  2.9086 62084.42   4493.60   61445.02   6350.76   62725.50   6359.06   79.663  4.1422 80.493  4.1043 -0.8299484     5.831244  
1 1 1 -23 6   2  o 63.282  2.3339 38721.19   2847.33   40595.98   3667.79   35877.71   4517.03   64.773  2.9398 60.833  3.8649 3.940327       4.855889  
1 1 1 -23 6   3  o 68.005  2.5420 44719.07   3332.64   35705.79   4368.08   57273.66   5155.26   60.694  3.7449 76.937  3.4787 -16.24300      5.111272  
1 1 1 -23 6   4  o 46.409  2.4199 20853.92   2161.41   18446.24   3048.84   23286.57   3064.60   43.554  3.6585 49.000  3.2570 -5.446022      4.898273  
1 1 1 -23 6   5  o 48.915  2.4463 23161.21   2303.54   26634.26   3249.01   19650.76   3266.46   52.420  3.2250 44.952  3.7982 7.468796       4.982689  
1 1 1 -23 6   6  o 35.603  2.3448 12292.66   1603.22   12004.57   2257.84   12585.63   2276.88   35.098  3.3725 35.950  3.3169 -0.8522072     4.730333  
1 1 1 -23 6   7  o 54.777  2.1558 29017.94   2276.05   29707.11   2872.23   27854.75   3731.49   55.401  2.6926 53.587  3.6271 1.814331       4.517320  
1 1 1 -23 6   8  o 33.083  2.3386 10621.14   1484.51   8973.68    2107.50   12243.55   2091.41   30.262  3.6818 35.475  3.0833 -5.212801      4.802368  
1 1 1 -23 6   9  o 62.609  2.3626 37904.27   2851.50   36174.21   3693.21   40457.88   4486.93   61.126  3.1391 64.629  3.6093 -3.502464      4.783401  
1 1 1 -23 6   10 o 61.801  2.6057 36945.34   3102.98   39386.36   4408.75   34549.13   4368.09   63.765  3.5947 59.695  3.8089 4.070457       5.237318  
1 1 1 -23 6   11 o 62.849  2.3751 38196.16   2877.54   36056.52   3735.68   41318.02   4512.39   61.024  3.1808 65.315  3.5912 -4.290916      4.797307  
1 1 1 -23 6   12 o 82.582  2.9340 65934.80   4671.81   65934.80   4671.81   0.0000     0.0000    82.582  2.9340 ?       ?      0.000000       2.934020  
1 1 1 -23 6   13 o 54.938  2.5218 29204.98   2668.38   29204.98   2668.38   0.0000     0.0000    54.938  2.5218 ?       ?      0.000000       2.521770  
1 1 1 -23 6   14 o 19.458  1.7955 3687.23    667.114   3687.23    667.114   0.0000     0.0000    19.458  1.7955 ?       ?      0.000000       1.795494  
1 1 1 -23 6   15 o 41.085  1.9501 16335.69   1542.90   16335.69   1542.90   0.0000     0.0000    41.085  1.9501 ?       ?      0.000000       1.950149  
1 1 1 -23 6   16 o 27.615  2.3667 7417.72    1250.03   7417.72    1250.03   0.0000     0.0000    27.615  2.3667 ?       ?      0.000000       2.366736  
1 1 1 -23 6   17 o 114.638 3.5275 127019.70  7800.25   127019.70  7800.25   0.0000     0.0000    114.638 3.5275 ?       ?      0.000000       3.527486  
1 1 1 -23 6   18 o 30.744  2.3724 9181.29    1397.70   9181.29    1397.70   0.0000     0.0000    30.744  2.3724 ?       ?      0.000000       2.372423  
1 1 1 -23 6   19 o 75.982  2.8196 55823.54   4130.27   55823.54   4130.27   0.0000     0.0000    75.982  2.8196 ?       ?      0.000000       2.819634  
1 1 1 -23 6   20 o 51.293  2.1413 25449.00   2116.47   25449.00   2116.47   0.0000     0.0000    51.293  2.1413 ?       ?      0.000000       2.141320  
1 1 1 -23 6   21 o 75.573  2.8056 55224.51   4087.65   55224.51   4087.65   0.0000     0.0000    75.573  2.8056 ?       ?      0.000000       2.805635  
1 1 1 -23 7   1  f 39.523  1.9140 15118.93   1456.58   18510.43   2640.26   13635.14   1746.38   43.670  3.1519 37.499  2.4245 6.170319       3.976478  
1 1 1 -23 7   2  o 101.282 3.2868 99157.05   6420.29   98469.30   9079.14   99844.95   9080.20   100.875 4.6732 101.580 4.6409 -0.7051697     6.586095  
1 1 1 -23 7   3  f 84.028  2.9673 68263.49   4807.73   67701.26   6794.96   68827.11   6803.35   83.627  4.2210 84.323  4.1909 -0.6957397     5.948200  
1 1 1 -23 7   4  o 53.785  2.0748 27974.46   2151.06   31000.17   2690.99   22619.38   3579.99   56.607  2.4675 48.244  3.8750 8.362892       4.593937  
1 1 1 -23 7   5  o 51.259  2.4727 25430.08   2440.56   28437.15   3444.03   22396.88   3458.95   54.167  3.3081 48.014  3.7603 6.153206       5.008347  
1 1 1 -23 7   6  o 30.004  2.3198 8744.68    1333.74   8146.18    1877.32   9354.63    1895.19   28.841  3.4381 30.959  3.2167 -2.117334      4.708269  
1 1 1 -23 7   7  o 50.356  1.8219 24517.42   1768.88   22475.19   2500.29   26563.87   2502.87   48.169  2.6985 52.391  2.4808 -4.221924      3.665554  
1 1 1 -23 7   8  o 52.918  2.4939 27100.49   2541.48   24768.44   3600.53   29416.20   3587.89   50.510  3.7172 55.090  3.3888 -4.580154      5.030033  
1 1 1 -23 7   9  o 63.829  2.6337 39406.99   3239.54   41642.64   4598.33   37203.96   4564.65   65.569  3.6457 61.953  3.8339 3.615730       5.290605  
1 1 1 -23 7   10 o 73.303  2.5971 51950.37   3670.69   52437.37   5575.90   51577.89   4876.41   73.587  3.9379 73.003  3.4687 0.5834885      5.247822  
1 1 1 -23 7   11 o 84.794  2.8595 69506.90   4675.97   70399.50   6413.77   68494.20   6831.63   85.296  3.9040 84.117  4.2189 1.179810       5.748069  
1 1 1 -23 7   12 o 16.423  3.7320 2708.85    1156.68   2708.85    1156.68   0.0000     0.0000    16.423  3.7320 ?       ?      0.000000       3.732010  
1 1 1 -23 7   13 f 29.732  2.3480 8588.84    1337.21   8588.84    1337.21   0.0000     0.0000    29.732  2.3480 ?       ?      0.000000       2.347962  
1 1 1 -23 7   14 o 12.534  2.8616 1577.83    677.382   1577.83    677.382   0.0000     0.0000    12.534  2.8616 ?       ?      0.000000       2.861644  
1 1 1 -23 7   15 f 36.375  1.8883 12810.95   1321.95   12810.95   1321.95   0.0000     0.0000    36.375  1.8883 ?       ?      0.000000       1.888282  
1 1 1 -23 7   16 o 96.451  3.1507 89924.01   5860.83   89924.01   5860.83   0.0000     0.0000    96.451  3.1507 ?       ?      0.000000       3.150695  
1 1 1 -23 7   17 o 44.899  2.0146 19505.06   1742.44   19505.06   1742.44   0.0000     0.0000    44.899  2.0146 ?       ?      0.000000       2.014644  
1 1 1 -23 7   18 o 38.556  1.6328 14379.90   1213.05   14379.90   1213.05   0.0000     0.0000    38.556  1.6328 ?       ?      0.000000       1.632837  
1 1 1 -23 7   19 o 72.162  2.5749 50346.45   3582.60   50346.45   3582.60   0.0000     0.0000    72.162  2.5749 ?       ?      0.000000       2.574880  
1 1 1 -23 7   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 8   1  o 14.712  2.5661 2150.98    702.573   2635.91    990.229   1659.43    996.981   16.231  3.2721 12.982  3.7606 3.249173       4.984843  
1 1 1 -23 8   2  o 24.663  2.3433 5926.27    1102.70   4341.27    1559.67   7510.41    1559.25   20.851  4.0189 27.732  2.9570 -6.880344      4.989525  
1 1 1 -23 8   3  o 56.706  2.5502 31112.87   2785.57   28938.12   3938.83   33288.89   3939.97   54.615  3.7574 58.611  3.4967 -3.996140      5.132726  
1 1 1 -23 8   4  o 67.665  2.6978 44281.23   3518.26   40898.10   4970.69   47677.70   4980.48   64.959  3.9814 70.171  3.6882 -5.212448      5.427195  
1 1 1 -23 8   5  o 51.904  2.1313 26057.04   2131.75   24481.36   2660.18   28884.84   3563.70   50.277  2.7502 54.588  3.3973 -4.310841      4.370973  
1 1 1 -23 8   6  f 14.191  2.6143 2006.47    690.069   2162.64    985.731   1856.37    966.368   14.672  3.5233 13.626  3.6137 1.045957       5.047038  
1 1 1 -23 8   7  o 49.579  1.7952 23766.70   1716.03   25339.13   2422.25   22182.33   2431.44   51.168  2.4585 47.857  2.6411 3.310848       3.608224  
1 1 1 -23 8   8  o 114.843 3.5360 127474.00  7832.92   137460.70  11082.52  117505.50  11072.34  119.216 4.8236 110.190 5.2180 9.025749       7.105950  
1 1 1 -23 8   9  f 26.534  2.3472 6851.44    1190.39   6869.07    1696.05   6834.32    1671.16   26.455  3.3981 26.392  3.3545 0.6258774E-01  4.774931  
1 1 1 -23 8   10 o 55.477  2.5239 29779.55   2696.96   29362.26   3832.25   30189.02   3796.16   55.024  3.6266 55.802  3.5409 -0.7781143     5.068513  
1 1 1 -23 8   11 o 43.031  1.9533 17916.82   1619.04   17630.65   1984.73   18486.05   2799.14   42.662  2.4189 43.626  3.3479 -0.9645576     4.130351  
1 1 1 -23 8   12 o 80.606  2.7843 62812.79   4327.67   68676.23   6420.17   57929.93   5858.78   84.241  3.9574 77.355  3.9347 6.885857       5.580594  
1 1 1 -23 8   13 o 94.244  3.1449 85860.62   5715.90   85860.62   5715.90   0.0000     0.0000    94.244  3.1449 ?       ?      0.000000       3.144908  
1 1 1 -23 8   14 o 57.381  2.5551 31856.86   2824.34   31856.86   2824.34   0.0000     0.0000    57.381  2.5551 ?       ?      0.000000       2.555090  
1 1 1 -23 8   15 o 71.569  2.7559 49532.99   3801.92   49532.99   3801.92   0.0000     0.0000    71.569  2.7559 ?       ?      0.000000       2.755878  
1 1 1 -23 8   16 o 65.952  2.6695 42069.89   3393.07   42069.89   3393.07   0.0000     0.0000    65.952  2.6695 ?       ?      0.000000       2.669507  
1 1 1 -23 8   17 o 17.366  2.6056 2976.98    846.925   2976.98    846.925   0.0000     0.0000    17.366  2.6056 ?       ?      0.000000       2.605589  
1 1 1 -23 8   18 o 50.938  2.4748 25113.06   2427.17   25113.06   2427.17   0.0000     0.0000    50.938  2.4748 ?       ?      0.000000       2.474763  
1 1 1 -23 8   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 8   20 o 36.641  2.3206 13016.11   1633.69   13016.11   1633.69   0.0000     0.0000    36.641  2.3206 ?       ?      0.000000       2.320634  
1 1 1 -23 9   1  o 25.445  1.7588 6281.81    858.939   5681.20    1001.81   7948.66    1668.91   24.159  2.1703 28.525  3.0782 -4.366741      3.766380  
1 1 1 -23 9   2  o 16.267  2.0738 2596.57    636.694   2041.14    769.727   3800.00    1133.00   14.282  2.8900 19.599  3.0961 -5.316757      4.235355  
1 1 1 -23 9   3  o 66.553  2.6900 42839.95   3450.29   45088.70   4883.57   40598.76   4875.35   68.232  3.7202 64.724  3.9188 3.508720       5.403403  
1 1 1 -23 9   4  o 109.238 3.4354 115338.00  7238.25   113019.90  10236.09  117656.30  10236.77  108.076 4.9172 110.279 4.8182 -2.203369      6.884334  
1 1 1 -23 9   5  o 60.061  2.2371 34881.32   2590.31   37892.79   3308.15   30109.12   4164.43   62.584  2.7438 55.704  3.8957 6.879295       4.764939  
1 1 1 -23 9   6  o 65.243  2.6555 41170.81   3338.93   38668.11   4714.27   43689.91   4729.69   63.162  3.8836 67.166  3.6602 -4.003391      5.336574  
1 1 1 -23 9   7  o 79.693  2.7305 61396.85   4196.16   64852.04   5663.06   57190.27   6248.57   81.874  3.5903 76.843  4.2269 5.030617       5.545912  
1 1 1 -23 9   8  o 23.878  1.8316 5538.02    838.193   5440.78    1516.07   5580.83    1005.91   23.488  3.4446 23.940  2.2003 -0.4517860     4.087377  
1 1 1 -23 9   9  o 65.290  2.3916 41217.32   3010.44   42311.34   3923.67   39651.61   4693.93   66.124  3.0811 63.967  3.8171 2.156361       4.905388  
1 1 1 -23 9   10 o 40.209  2.3725 15665.75   1834.10   14752.94   2608.21   16558.67   2579.65   38.930  3.5067 41.282  3.2622 -2.352009      4.789485  
1 1 1 -23 9   11 o 117.351 3.5849 133099.50  8114.87   134127.30  11508.82  132083.30  11443.77  117.749 5.0730 116.846 5.0835 0.9027634      7.181766  
1 1 1 -23 9   12 o 106.144 3.3823 108900.20  6924.32   110306.20  9883.13   107544.70  9704.25   106.773 4.8053 105.426 4.7787 1.346550       6.776954  
1 1 1 -23 9   13 o 46.366  2.4360 20815.64   2173.55   20815.64   2173.55   0.0000     0.0000    46.366  2.4360 ?       ?      0.000000       2.435957  
1 1 1 -23 9   14 o 71.167  2.7541 48978.58   3777.99   48978.58   3777.99   0.0000     0.0000    71.167  2.7541 ?       ?      0.000000       2.754061  
1 1 1 -23 9   15 o 41.086  2.3925 16355.29   1890.16   16355.29   1890.16   0.0000     0.0000    41.086  2.3925 ?       ?      0.000000       2.392537  
1 1 1 -23 9   16 o 24.885  2.3977 6034.92    1138.03   6034.92    1138.03   0.0000     0.0000    24.885  2.3977 ?       ?      0.000000       2.397730  
1 1 1 -23 9   17 o 65.580  2.6492 41596.28   3348.25   41596.28   3348.25   0.0000     0.0000    65.580  2.6492 ?       ?      0.000000       2.649172  
1 1 1 -23 9   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 9   19 o 27.307  2.2845 7250.75    1193.74   7250.75    1193.74   0.0000     0.0000    27.307  2.2845 ?       ?      0.000000       2.284528  
1 1 1 -23 10  1  o 64.266  2.4043 39936.52   2978.77   43657.07   4690.88   37422.46   3856.01   67.142  3.6312 62.170  3.2226 4.971443       4.854990  
1 1 1 -23 10  2  o 68.518  2.4628 45390.84   3253.59   47386.67   4252.42   42572.79   5052.98   69.982  3.1545 66.281  3.9657 3.700996       5.067328  
1 1 1 -23 10  3  o 27.465  2.3077 7335.13    1212.70   7273.75    1738.52   7393.29    1692.44   27.238  3.3774 27.479  3.2522 -0.2413158     4.688632  
1 1 1 -23 10  4  o 91.759  3.1075 81394.95   5498.70   84116.91   7783.46   78682.93   7769.22   93.234  4.3347 90.158  4.4761 3.075363       6.231005  
1 1 1 -23 10  5  o 19.337  1.8052 3642.18    666.346   4135.46    803.841   2558.69    1191.35   20.593  2.0484 15.961  3.8989 4.631889       4.404245  
1 1 1 -23 10  6  o 58.610  2.5678 33232.95   2899.38   34914.30   4099.60   31550.37   4101.09   60.026  3.5524 57.039  3.7438 2.987850       5.160908  
1 1 1 -23 10  7  o 75.747  2.6515 55470.96   3872.78   54559.77   5178.00   56627.83   5834.43   75.083  3.5813 76.477  3.9639 -1.394073      5.342122  
1 1 1 -23 10  8  o 46.666  2.4233 21084.66   2176.42   22484.30   3072.03   19674.23   3083.85   48.140  3.3248 44.997  3.5783 3.143410       4.884491  
1 1 1 -23 10  9  o 73.823  2.5980 52688.61   3698.11   53427.96   4930.25   51737.51   5591.84   74.305  3.4451 73.091  3.9765 1.214493       5.261328  
1 1 1 -23 10  10 o 52.402  2.1356 26559.06   2156.68   28642.71   3597.25   25389.83   2694.68   54.355  3.4446 51.205  2.7349 3.149776       4.398337  
1 1 1 -23 10  11 o 77.303  2.8422 57779.71   4235.79   56047.20   6015.65   59483.32   5965.28   76.075  4.1098 78.387  3.9533 -2.311966      5.702564  
1 1 1 -23 10  12 o 104.128 3.3253 104804.60  6678.32   103437.10  9479.13   106152.40  9410.39   103.390 4.7602 104.745 4.6637 -1.355408      6.664090  
1 1 1 -23 10  13 o 56.827  2.2059 31228.85   2416.29   31228.85   2416.29   0.0000     0.0000    56.827  2.2059 ?       ?      0.000000       2.205942  
1 1 1 -23 10  14 o 90.414  3.0801 79027.65   5370.23   79027.65   5370.23   0.0000     0.0000    90.414  3.0801 ?       ?      0.000000       3.080065  
1 1 1 -23 10  15 o 38.740  2.3787 14546.68   1771.05   14546.68   1771.05   0.0000     0.0000    38.740  2.3787 ?       ?      0.000000       2.378675  
1 1 1 -23 10  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 10  17 o 32.127  2.2818 10016.88   1406.55   10016.88   1406.55   0.0000     0.0000    32.127  2.2818 ?       ?      0.000000       2.281848  
1 1 1 -23 10  18 o 105.421 3.3624 107423.40  6836.80   107423.40  6836.80   0.0000     0.0000    105.421 3.3624 ?       ?      0.000000       3.362407  
1 1 1 -23 10  19 o 57.200  2.5311 31655.32   2789.05   31655.32   2789.05   0.0000     0.0000    57.200  2.5311 ?       ?      0.000000       2.531076  
1 1 1 -23 11  1  o 12.917  2.6186 1669.59    630.804   1441.70    892.967   1896.59    891.219   12.130  3.5719 13.743  3.3814 -1.613252      4.918556  
1 1 1 -23 11  2  o 88.353  2.9505 75461.34   5027.37   79990.21   6905.20   70353.00   7333.68   90.931  3.9416 85.240  4.4706 5.690491       5.960065  
1 1 1 -23 11  3  o 87.010  3.0274 73191.80   5079.26   72139.05   7187.52   74241.98   7178.79   86.326  4.3251 87.582  4.2571 -1.255653      6.068696  
1 1 1 -23 11  4  o 39.534  2.3747 15145.93   1804.64   17682.99   2560.98   12643.59   2543.39   42.679  3.1289 35.995  3.7120 6.684299       4.854810  
1 1 1 -23 11  5  o 48.918  1.9720 23143.90   1859.16   25038.46   2290.37   19484.11   3183.31   50.868  2.3377 44.766  3.7156 6.101994       4.389816  
1 1 1 -23 11  6  o 76.770  2.8424 56987.95   4206.83   54245.60   5951.07   59727.16   5947.66   74.838  4.1337 78.549  3.9333 -3.711502      5.705966  
1 1 1 -23 11  7  o 82.056  2.9276 65098.52   4631.92   67222.61   6549.94   62973.67   6551.10   83.337  4.0822 80.647  4.2210 2.690399       5.872050  
1 1 1 -23 11  8  o 26.239  2.3273 6700.15    1167.07   7260.98    1649.74   6138.31    1651.23   27.235  3.1974 24.967  3.5224 2.267836       4.757164  
1 1 1 -23 11  9  o 39.300  2.3566 14967.59   1780.39   15695.56   2516.38   14237.92   2519.32   40.184  3.2708 38.244  3.4480 1.939941       4.752621  
1 1 1 -23 11  10 o 57.783  2.2317 32288.62   2485.70   32167.04   3172.19   32482.04   4000.95   57.646  2.8583 57.888  3.5967 -0.2411041     4.594126  
1 1 1 -23 11  11 o 26.327  2.3561 6746.37    1185.27   7059.52    1685.22   6439.81    1667.38   26.834  3.3229 25.592  3.4623 1.241663       4.798873  
1 1 1 -23 11  12 o 71.882  2.7572 49965.95   3820.44   44924.56   5429.51   54909.77   5376.71   68.083  4.1492 75.318  3.7079 -7.235352      5.564522  
1 1 1 -23 11  13 o 73.594  3.9691 52449.96   5620.19   52449.96   5620.19   0.0000     0.0000    73.594  3.9691 ?       ?      0.000000       3.969070  
1 1 1 -23 11  14 o 107.649 3.4055 112010.40  7070.89   112010.40  7070.89   0.0000     0.0000    107.649 3.4055 ?       ?      0.000000       3.405485  
1 1 1 -23 11  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 11  16 o 25.068  2.2995 6119.00    1100.86   6119.00    1100.86   0.0000     0.0000    25.068  2.2995 ?       ?      0.000000       2.299548  
1 1 1 -23 11  17 o 20.591  2.3277 4146.44    909.423   4146.44    909.423   0.0000     0.0000    20.591  2.3277 ?       ?      0.000000       2.327705  
1 1 1 -23 11  18 o 54.164  2.1391 28372.02   2233.08   28372.02   2233.08   0.0000     0.0000    54.164  2.1391 ?       ?      0.000000       2.139063  
1 1 1 -23 12  1  o 28.293  2.3174 7781.31    1255.14   9172.56    1769.63   6372.92    1780.50   30.672  3.0269 25.419  3.7386 5.252699       4.810370  
1 1 1 -23 12  2  f 107.425 3.4334 111546.90  7113.90   119341.40  10121.52  103937.40  10000.72  111.071 4.7294 103.628 5.0120 7.443031       6.891141  
1 1 1 -23 12  3  o 13.658  2.6288 1862.45    668.218   1488.34    942.161   2241.11    947.870   12.348  3.6773 14.939  3.3664 -2.591341      4.985513  
1 1 1 -23 12  4  o 11.310  2.7314 1285.01    589.816   736.212    840.017   1818.67    828.355   9.6540  3.4987 13.455  3.2291 -3.800975      4.761122  
1 1 1 -23 12  5  o 76.666  2.8506 56833.91   4213.20   50531.27   5969.21   63090.93   5947.58   72.212  4.2998 80.742  3.8252 -8.529106      5.755000  
1 1 1 -23 12  6  o 95.603  3.1767 88353.38   5856.96   86623.52   8292.58   90075.27   8273.44   94.605  4.5522 96.481  4.4523 -1.875427      6.367550  
1 1 1 -23 12  7  o 17.598  2.4594 3048.51    813.036   2753.92    1157.34   3335.54    1142.42   16.561  3.7108 18.299  3.3565 -1.737280      5.003555  
1 1 1 -23 12  8  o 83.356  2.8375 67169.64   4561.14   65316.64   6213.35   69335.15   6716.89   82.152  3.9277 84.637  4.1218 -2.485794      5.693500  
1 1 1 -23 12  9  f 31.480  2.3245 9621.17    1403.19   10162.18   1980.67   9076.08    1988.16   32.281  3.2201 30.465  3.4393 1.815849       4.711450  
1 1 1 -23 12  10 o 77.496  2.8423 58068.00   4246.61   58075.53   6015.24   58060.52   5996.04   77.448  4.0357 77.438  4.0232 0.9376526E-02  5.698491  
1 1 1 -23 12  11 o 22.447  2.3874 4920.50    1019.10   5323.40    1440.41   4516.70    1442.03   23.248  3.3010 21.331  3.6304 1.916798       4.906750  
1 1 1 -23 12  12 o 38.625  1.8751 14439.87   1394.55   14187.60   1687.89   14982.46   2475.41   38.263  2.2948 39.252  3.2959 -0.9897499     4.016102  
1 1 1 -23 12  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 12  14 o 41.441  2.3738 16637.02   1891.82   16637.02   1891.82   0.0000     0.0000    41.441  2.3738 ?       ?      0.000000       2.373802  
1 1 1 -23 12  15 o 14.551  2.5186 2103.43    682.148   2103.43    682.148   0.0000     0.0000    14.551  2.5186 ?       ?      0.000000       2.518617  
1 1 1 -23 12  16 o 29.635  2.3025 8531.37    1307.41   8531.37    1307.41   0.0000     0.0000    29.635  2.3025 ?       ?      0.000000       2.302492  
1 1 1 -23 12  17 o 59.611  2.2512 34361.25   2586.91   34361.25   2586.91   0.0000     0.0000    59.611  2.2512 ?       ?      0.000000       2.251164  
1 1 1 -23 13  1  o 40.084  2.3696 15569.14   1826.13   17449.26   2568.39   13647.01   2596.92   42.392  3.1600 37.417  3.6398 4.974720       4.820077  
1 1 1 -23 13  2  o 9.1098  2.5780 821.659    473.847   1089.00    645.304   508.840    698.041   10.506  3.0200 8.4554  3.1673 2.051053       4.376346  
1 1 1 -23 13  3  o 33.572  2.3366 10935.88   1505.45   8599.50    2125.27   13288.82   2132.80   29.599  3.8059 36.975  3.0129 -7.375498      4.854163  
1 1 1 -23 13  4  o 50.833  2.1614 24996.68   2117.02   21466.45   2631.78   31469.15   3563.55   47.060  2.9100 56.995  3.2510 -9.935108      4.363196  
1 1 1 -23 13  5  o 79.025  2.8892 60382.60   4401.84   66966.40   6241.18   53866.04   6209.23   83.187  3.8958 74.564  4.3307 8.622986       5.825083  
1 1 1 -23 13  6  o 68.834  2.3042 45802.17   3058.68   43457.48   4327.28   48143.29   4323.98   67.002  3.3549 70.539  3.1823 -3.536415      4.624144  
1 1 1 -23 13  7  o 127.856 3.8131 157989.50  9404.62   163434.41  13313.44  152566.09  13286.88  129.990 5.3146 125.578 5.4920 4.411583       7.642428  
1 1 1 -23 13  8  o 92.009  3.1070 81837.61   5512.86   81693.16   7804.34   81981.49   7788.41   91.874  4.4115 92.037  4.3945 -0.1631775     6.226798  
1 1 1 -23 13  9  o 56.823  2.2222 31225.80   2433.86   30248.02   3084.87   32837.93   3961.11   55.896  2.8674 58.208  3.5405 -2.312832      4.555947  
1 1 1 -23 13  10 o 51.746  2.4749 25914.96   2466.05   25499.00   3492.39   26328.61   3482.68   51.265  3.5494 52.101  3.4813 -0.8358154     4.971691  
1 1 1 -23 13  11 o 60.703  3.6800 35711.93   4293.80   35711.93   4293.80   0.0000     0.0000    60.703  3.6800 ?       ?      0.000000       3.679988  
1 1 1 -23 13  12 o 56.012  3.5452 30416.19   3815.25   0.0000     0.0000    30416.19   3815.25   ?       ?      56.012  3.5452 0.000000       3.545222  
1 1 1 -23 13  13 o 83.968  2.9457 68164.40   4769.36   69344.84   6775.97   67005.36   6714.25   84.642  4.1580 83.196  4.1924 1.445251       5.904725  
1 1 1 -23 13  14 o 32.374  2.3135 10172.26   1436.90   10172.26   1436.90   0.0000     0.0000    32.374  2.3135 ?       ?      0.000000       2.313482  
1 1 1 -23 13  15 o 55.462  2.5292 29763.62   2701.87   29763.62   2701.87   0.0000     0.0000    55.462  2.5292 ?       ?      0.000000       2.529228  
1 1 1 -23 13  16 f 40.703  2.3682 16051.47   1853.50   16051.47   1853.50   0.0000     0.0000    40.703  2.3682 ?       ?      0.000000       2.368206  
1 1 1 -23 14  1  o 46.262  2.4206 20722.20   2155.04   16992.99   3026.07   24559.92   3069.78   41.779  3.7918 50.333  3.1743 -8.554291      4.945085  
1 1 1 -23 14  2  o 94.767  3.1627 86815.24   5780.17   87179.31   8150.53   86446.86   8198.46   94.914  4.4591 94.511  4.5048 0.4026031      6.338474  
1 1 1 -23 14  3  o 93.163  3.1370 83902.73   5635.96   86970.13   7957.70   80815.56   7983.28   94.804  4.3581 91.372  4.5384 3.432152       6.292028  
1 1 1 -23 14  4  f 32.526  1.7170 10244.07   1074.69   9494.40    2032.81   10534.87   1266.09   31.168  3.4340 32.970  1.9978 -1.801615      3.972873  
1 1 1 -23 14  5  f 33.679  2.3438 11005.48   1514.92   10195.05   2148.45   11806.87   2136.44   32.304  3.4996 34.820  3.2134 -2.515388      4.751087  
1 1 1 -23 14  6  o 76.113  2.8439 56017.85   4172.95   53338.66   5918.69   58666.04   5884.35   74.207  4.1465 77.847  3.9267 -3.640076      5.710762  
1 1 1 -23 14  7  o 105.554 3.3780 107694.50  6877.12   106718.00  9769.94   108653.50  9682.08   105.017 4.8302 105.971 4.7430 -0.9539490     6.769570  
1 1 1 -23 14  8  o 77.426  2.8578 57964.51   4265.85   58557.17   6047.86   57377.71   6017.89   77.769  4.0407 76.978  4.0624 0.7904739      5.729824  
1 1 1 -23 14  9  o 91.999  3.1070 81820.32   5512.35   83392.27   7808.99   80259.07   7782.36   92.829  4.3682 91.061  4.4387 1.767914       6.227648  
1 1 1 -23 14  10 o 68.018  3.8333 44814.82   5014.86   44814.82   5014.86   0.0000     0.0000    68.018  3.8333 ?       ?      0.000000       3.833253  
1 1 1 -23 14  11 o 56.930  3.5690 31418.63   3904.21   0.0000     0.0000    31418.63   3904.21   ?       ?      56.930  3.5690 0.000000       3.569042  
1 1 1 -23 14  12 o 47.431  1.9395 21759.29   1772.78   22785.37   2181.98   19766.65   3040.72   48.521  2.3355 45.108  3.5184 3.412952       4.222961  
1 1 1 -23 14  13 o 38.555  1.8157 14385.32   1348.09   13913.85   1616.05   15464.07   2444.50   37.895  2.2179 39.890  3.2000 -1.995522      3.893466  
1 1 1 -23 14  14 o 51.029  2.0444 25184.69   2010.62   25184.69   2010.62   0.0000     0.0000    51.029  2.0444 ?       ?      0.000000       2.044369  
1 1 1 -23 14  15 o 42.886  2.3881 17814.72   1970.07   17814.72   1970.07   0.0000     0.0000    42.886  2.3881 ?       ?      0.000000       2.388100  
1 1 1 -23 15  1  o 26.473  2.3140 6818.87    1171.16   7401.06    1644.15   6219.18    1668.66   27.505  3.1521 25.132  3.5356 2.372799       4.736713  
1 1 1 -23 15  2  o 93.335  3.1391 84213.61   5650.19   90330.53   7963.71   78013.44   8017.72   96.626  4.2783 89.765  4.6408 6.860947       6.311966  
1 1 1 -23 15  3  o 22.770  1.7056 5034.39    744.554   5199.76    875.126   4600.90    1416.86   23.121  1.9789 21.549  3.5266 1.572414       4.043854  
1 1 1 -23 15  4  o 82.919  2.9567 66474.88   4727.14   72470.73   6678.20   60453.91   6692.19   86.540  4.0068 79.002  4.4037 7.537811       5.953744  
1 1 1 -23 15  5  o 34.828  2.3472 11766.07   1569.49   10010.06   2219.59   13522.12   2219.62   31.989  3.6586 37.292  3.1103 -5.303408      4.802027  
1 1 1 -23 15  6  o 11.244  2.7256 1269.95    585.620   675.309    832.095   1853.56    824.345   9.4406  3.4727 13.583  3.1962 -4.142336      4.719672  
1 1 1 -23 15  7  o 56.901  2.5592 31326.63   2805.00   34060.44   3985.81   28644.19   3948.20   59.289  3.4966 54.333  3.7864 4.955276       5.153964  
1 1 1 -23 15  8  o 32.232  3.3594 10140.46   2060.46   10140.46   2060.46   0.0000     0.0000    32.232  3.3594 ?       ?      0.000000       3.359434  
1 1 1 -23 15  9  o 76.670  4.0169 56916.75   5926.93   0.0000     0.0000    56916.75   5926.93   ?       ?      76.670  4.0169 0.000000       4.016915  
1 1 1 -23 15  10 o 28.539  1.6675 7891.69    915.047   7737.26    1068.57   8316.31    1771.85   28.238  1.9719 29.172  3.1974 -0.9342289     3.756497  
1 1 1 -23 15  11 o 87.731  3.0162 74408.67   5102.63   79333.01   7249.98   69575.05   7182.90   90.546  4.1572 84.770  4.4027 5.776169       6.055227  
1 1 1 -23 15  12 o 38.663  2.3259 14486.36   1728.66   15067.79   2466.40   13924.97   2423.54   39.367  3.2738 37.827  3.3523 1.539944       4.685654  
1 1 1 -23 15  13 o 45.465  2.3871 20014.49   2088.59   18269.44   2974.26   21712.15   2933.59   43.349  3.5848 47.309  3.2303 -3.959373      4.825503  
1 1 1 -23 15  14 o 18.869  1.7700 3468.04    637.445   3468.04    637.445   0.0000     0.0000    18.869  1.7700 ?       ?      0.000000       1.770003  
1 1 1 -23 16  1  o 49.126  2.0365 23343.21   1927.87   23058.64   2368.62   23901.71   3318.34   48.802  2.5218 49.630  3.4843 -0.8282661     4.301095  
1 1 1 -23 16  2  o 73.201  2.7946 51815.93   3943.39   57506.92   5550.20   46014.50   5603.79   77.081  3.7396 68.902  4.2318 8.179710       5.647355  
1 1 1 -23 16  3  o 42.899  2.3923 17825.38   1974.11   14036.76   2773.02   21718.48   2811.00   37.933  3.8381 47.325  3.0926 -9.391460      4.928994  
1 1 1 -23 16  4  o 110.451 4.9200 118031.30  10468.28  0.0000     0.0000    118031.30  10468.28  ?       ?      110.451 4.9200 0.000000       4.920040  
1 1 1 -23 16  5  o 54.102  2.5229 28324.59   2628.69   28220.59   3712.86   28429.12   3722.21   53.942  3.5845 54.142  3.5800 -0.2000999     5.066029  
1 1 1 -23 16  6  o 60.752  2.3011 35689.21   2694.81   35910.95   4330.65   35549.09   3442.50   60.871  3.7014 60.604  2.9502 0.2673607      4.733309  
1 1 1 -23 16  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 16  8  o 54.828  2.5322 29088.94   2673.98   27241.93   3796.90   30906.44   3766.44   52.984  3.7346 56.468  3.4706 -3.484684      5.098261  
1 1 1 -23 16  9  o 35.805  1.7514 12408.69   1207.38   12344.51   2284.35   12433.57   1422.29   35.597  3.3628 35.824  2.0645 -0.2278023     3.945993  
1 1 1 -23 16  10 o 49.598  2.4543 23811.33   2343.53   24780.64   3340.94   22872.39   3288.20   50.542  3.4434 48.541  3.5318 2.000732       4.932645  
1 1 1 -23 16  11 o 94.048  3.1330 85502.63   5682.46   92433.29   8081.32   78724.59   7991.85   97.745  4.2916 90.176  4.6043 7.569572       6.294247  
1 1 1 -23 16  12 o 32.115  2.2870 10009.48   1409.12   11349.89   2017.57   8732.93    1968.92   34.145  3.0932 29.872  3.4780 4.273012       4.654511  
1 1 1 -23 16  13 o 18.492  2.3443 3354.96    818.397   3258.40    1175.52   3445.77    1140.07   18.063  3.4963 18.615  3.2918 -0.5517693     4.802030  
1 1 1 -23 17  1  o 114.322 3.5431 126320.40  7812.95   131875.70  11011.02  120687.40  11087.74  116.762 4.8940 111.678 5.1549 5.083641       7.107989  
1 1 1 -23 17  2  o 128.895 3.9643 160576.00  9856.36   157675.41  14400.86  163132.20  13518.90  127.651 5.8572 129.866 5.4022 -2.214371      7.968082  
1 1 1 -23 17  3  o 119.257 3.6430 137459.00  8380.38   142433.00  11818.39  132428.70  11885.17  121.347 5.0542 116.990 5.2740 4.356583       7.304815  
1 1 1 -23 17  4  o 94.540  3.1099 86398.16   5670.19   89360.22   8135.52   83600.09   7907.09   96.099  4.3953 92.942  4.4179 3.156616       6.231914  
1 1 1 -23 17  5  o 51.385  2.5860 25560.18   2557.91   25560.18   2557.91   0.0000     0.0000    51.385  2.5860 ?       ?      0.000000       2.585952  
1 1 1 -23 17  6  o 14.000  3.5412 1966.36    957.979   0.0000     0.0000    1966.36    957.979   ?       ?      14.000  3.5412 0.000000       3.541228  
1 1 1 -23 17  7  o 29.794  2.3193 8623.72    1323.99   7740.44    1870.72   9510.21    1874.11   28.093  3.5256 31.224  3.1510 -3.131775      4.728469  
1 1 1 -23 17  8  o 39.019  2.3667 14754.97   1775.02   13842.28   2517.75   15656.88   2502.84   37.700  3.4980 40.135  3.2570 -2.435276      4.779576  
1 1 1 -23 17  9  o 84.577  2.9818 69158.38   4862.69   70507.93   6906.81   67831.98   6847.35   85.348  4.2033 83.706  4.2497 1.641586       5.977276  
1 1 1 -23 17  10 o 23.857  2.3084 5547.28    1050.30   5265.07    1501.53   5817.65    1469.68   23.094  3.4743 24.336  3.2049 -1.242180      4.726750  
1 1 1 -23 17  11 o 75.298  2.8104 54824.61   4079.64   58817.24   5819.69   50966.86   5720.54   77.950  3.8781 72.536  4.1004 5.414299       5.643865  
1 1 1 -23 17  12 o 27.000  2.2779 7089.40    1176.71   8177.73    1690.75   6067.04    1638.71   28.939  3.0722 24.820  3.5172 4.119320       4.670026  
1 1 1 -23 18  1  o 60.428  2.5992 35324.48   3026.17   33209.20   4246.66   37506.78   4313.41   58.523  3.7776 62.220  3.6052 -3.696609      5.221852  
1 1 1 -23 18  2  o 45.294  2.4216 19866.28   2110.51   20773.00   2961.18   18930.14   3008.81   46.262  3.3369 44.134  3.5604 2.128323       4.879659  
1 1 1 -23 18  3  o 22.105  1.8921 4752.85    799.957   6326.46    1442.86   4054.47    961.215   25.421  2.9966 20.338  2.4998 5.082293       3.902350  
1 1 1 -23 18  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -23 18  5  o 69.393  2.7320 46570.38   3654.06   46782.96   5148.55   46354.62   5186.91   69.499  3.8510 69.176  3.8984 0.3225250      5.479756  
1 1 1 -23 18  6  o 62.349  2.6256 37603.05   3154.35   32493.14   4447.69   42774.23   4474.28   57.871  4.0044 66.465  3.4981 -8.593918      5.317110  
1 1 1 -23 18  7  o 30.785  2.3159 9202.93    1366.77   7817.85    1925.80   10608.67   1940.10   28.224  3.6162 33.003  3.0796 -4.778908      4.749779  
1 1 1 -23 18  8  o 83.952  2.9706 68140.80   4808.55   67731.30   6808.87   68548.24   6791.80   83.645  4.2288 84.151  4.1924 -0.5060425     5.954751  
1 1 1 -23 18  9  o 73.076  2.7882 51639.85   3927.65   50787.83   5574.84   52479.58   5534.46   72.413  4.0020 73.618  3.9068 -1.204903      5.592758  
1 1 1 -23 18  10 o 28.414  2.2970 7846.61    1249.67   8719.03    1786.63   7010.95    1748.59   29.885  3.1427 26.722  3.4703 3.162838       4.681818  
1 1 1 -23 19  1  o 3.9973  1.7905 -133.1112  284.994   -227.6586  400.559   -36.1826   405.572   4.6325  2.0946 5.2127  2.2394 -0.5801258     3.066350  
1 1 1 -23 19  2  o 41.548  3.3768 16778.39   2686.08   16778.39   2686.08   0.0000     0.0000    41.548  3.3768 ?       ?      0.000000       3.376768  
1 1 1 -23 19  3  o 31.439  3.3910 9655.16    2026.35   0.0000     0.0000    9655.16    2026.35   ?       ?      31.439  3.3910 0.000000       3.391036  
1 1 1 -23 19  4  o 48.029  2.4544 22332.61   2268.99   24556.41   3182.70   20034.23   3235.62   50.322  3.2931 45.397  3.7233 4.924259       4.970650  
1 1 1 -23 19  5  o 47.382  2.4391 21735.63   2224.37   20454.12   3124.48   23052.63   3167.44   45.887  3.5535 48.743  3.3859 -2.856049      4.908281  
1 1 1 -23 19  6  o 82.089  2.9359 65152.17   4646.90   62476.20   6553.61   67857.91   6589.96   80.325  4.2397 83.730  4.0878 -3.404984      5.889397  
1 1 1 -23 19  7  o 65.030  2.6633 40903.02   3337.72   42641.17   4711.57   39152.02   4728.96   66.350  3.6915 63.558  3.8710 2.791958       5.349059  
1 1 1 -23 19  8  o 30.692  2.3119 9147.50    1360.26   8720.46    1918.51   9579.20    1928.92   29.860  3.3866 31.330  3.2345 -1.469799      4.683058  
1 1 1 -23 19  9  o 15.254  2.4610 2304.03    700.306   2314.30    993.232   2293.89    987.557   15.179  3.4648 15.112  3.4588 0.6736851E-01  4.895678  
1 1 1 -23 20  1  o 32.194  3.4257 10121.67   2097.26   0.0000     0.0000    10121.67   2097.26   ?       ?      32.194  3.4257 0.000000       3.425740  
1 1 1 -23 20  2  o 25.248  2.3601 6209.27    1137.45   7391.64    1586.42   4958.38    1631.74   27.500  3.0377 22.333  3.9267 5.167629       4.964491  
1 1 1 -23 20  3  o 62.492  2.6346 37775.74   3172.37   33906.03   4446.73   41786.73   4527.17   59.127  3.9163 65.686  3.5824 -6.558941      5.307622  
1 1 1 -23 20  4  o 23.074  2.3670 5195.23    1039.82   5152.40    1455.96   5239.81    1485.55   22.850  3.4030 23.041  3.4440 -0.1913166     4.841670  
1 1 1 -23 20  5  o 40.267  1.8490 15689.90   1433.99   15596.89   1712.26   15908.35   2624.16   40.129  2.2181 40.448  3.3906 -0.3186913     4.051688  
1 1 1 -23 20  6  o 74.827  2.6330 54131.86   3798.92   54047.28   5051.12   54242.00   5764.21   74.732  3.5096 74.842  4.0026 -0.1100616     5.323402  
1 1 1 -23 21  1  o 69.634  2.7417 46894.10   3679.84   44242.03   5151.72   49656.79   5258.07   67.573  3.9652 71.610  3.8159 -4.037323      5.503057  
1 1 1 -23 21  2  o 78.162  2.7434 59064.21   4134.59   52862.84   5528.56   66934.27   6228.13   73.888  3.8881 83.167  3.8885 -9.278671      5.498893  
1 1 1 -23 21  3  o 90.585  3.0263 79322.51   5286.72   77426.30   7274.21   81445.41   7696.77   89.446  4.2230 91.737  4.3569 -2.290939      6.067661  
1 1 1 -22 -8  8  o 22.315  2.7115 4879.16    1144.56   4879.16    1144.56   0.0000     0.0000    22.315  2.7115 ?       ?      0.000000       2.711518  
1 1 1 -22 -8  9  o 15.689  3.0336 2458.11    885.903   2458.11    885.903   0.0000     0.0000    15.689  3.0336 ?       ?      0.000000       3.033630  
1 1 1 -22 -8  10 o 17.530  2.8095 3042.13    919.038   3042.13    919.038   0.0000     0.0000    17.530  2.8095 ?       ?      0.000000       2.809499  
1 1 1 -22 -8  11 o 16.306  2.9148 2645.54    884.202   2645.54    884.202   0.0000     0.0000    16.306  2.9148 ?       ?      0.000000       2.914778  
1 1 1 -22 -8  12 o 15.863  2.9605 2508.90    873.602   2508.90    873.602   0.0000     0.0000    15.863  2.9605 ?       ?      0.000000       2.960453  
1 1 1 -22 -8  13 o 7.3137  3.0667 67.051     729.770   67.051     729.770   0.0000     0.0000    7.3137  3.0667 ?       ?      0.000000       3.066704  
1 1 1 -22 -8  14 o 8.6282  3.1415 580.949    678.309   580.949    678.309   0.0000     0.0000    8.6282  3.1415 ?       ?      0.000000       3.141521  
1 1 1 -22 -8  15 o 24.716  2.5694 5962.42    1208.56   5962.42    1208.56   0.0000     0.0000    24.716  2.5694 ?       ?      0.000000       2.569440  
1 1 1 -22 -8  16 o 24.104  2.5899 5675.18    1186.74   5675.18    1186.74   0.0000     0.0000    24.104  2.5899 ?       ?      0.000000       2.589917  
1 1 1 -22 -8  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 -7  5  o 44.503  2.4896 19184.01   2131.15   19184.01   2131.15   0.0000     0.0000    44.503  2.4896 ?       ?      0.000000       2.489592  
1 1 1 -22 -7  6  o 37.663  2.4726 13756.25   1788.54   13756.25   1788.54   0.0000     0.0000    37.663  2.4726 ?       ?      0.000000       2.472641  
1 1 1 -22 -7  7  o 33.730  2.4992 11046.24   1616.45   11046.24   1616.45   0.0000     0.0000    33.730  2.4992 ?       ?      0.000000       2.499249  
1 1 1 -22 -7  8  o 38.789  2.4921 14588.20   1856.96   14588.20   1856.96   0.0000     0.0000    38.789  2.4921 ?       ?      0.000000       2.492129  
1 1 1 -22 -7  9  o 26.528  2.5969 6860.45    1313.39   6860.45    1313.39   0.0000     0.0000    26.528  2.5969 ?       ?      0.000000       2.596883  
1 1 1 -22 -7  10 o 44.884  2.1795 19498.96   1883.54   19498.96   1883.54   0.0000     0.0000    44.884  2.1795 ?       ?      0.000000       2.179467  
1 1 1 -22 -7  11 o 44.315  2.0440 19002.83   1744.54   19002.83   1744.54   0.0000     0.0000    44.315  2.0440 ?       ?      0.000000       2.043974  
1 1 1 -22 -7  12 o 34.509  2.4393 11556.46   1615.19   11556.46   1615.19   0.0000     0.0000    34.509  2.4393 ?       ?      0.000000       2.439334  
1 1 1 -22 -7  13 o 10.440  3.2453 1044.14    723.323   1044.14    723.323   0.0000     0.0000    10.440  3.2453 ?       ?      0.000000       3.245341  
1 1 1 -22 -7  14 o 29.191  2.4628 8286.38    1375.43   8286.38    1375.43   0.0000     0.0000    29.191  2.4628 ?       ?      0.000000       2.462825  
1 1 1 -22 -7  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 -7  16 o 22.982  2.3050 5151.37    1009.23   5151.37    1009.23   0.0000     0.0000    22.982  2.3050 ?       ?      0.000000       2.304992  
1 1 1 -22 -7  17 o 24.456  2.1039 5818.17    984.031   5818.17    984.031   0.0000     0.0000    24.456  2.1039 ?       ?      0.000000       2.103896  
1 1 1 -22 -7  18 o 16.640  2.9501 2753.70    913.282   2753.70    913.282   0.0000     0.0000    16.640  2.9501 ?       ?      0.000000       2.950050  
1 1 1 -22 -7  19 o 11.144  3.2128 1224.15    729.280   1224.15    729.280   0.0000     0.0000    11.144  3.2128 ?       ?      0.000000       3.212820  
1 1 1 -22 -6  3  o 10.689  3.2731 1102.89    739.052   1102.89    739.052   0.0000     0.0000    10.689  3.2731 ?       ?      0.000000       3.273063  
1 1 1 -22 -6  4  o 42.360  2.4647 17385.55   2007.60   17385.55   2007.60   0.0000     0.0000    42.360  2.4647 ?       ?      0.000000       2.464719  
1 1 1 -22 -6  5  o 52.706  2.5577 26886.82   2595.58   26886.82   2595.58   0.0000     0.0000    52.706  2.5577 ?       ?      0.000000       2.557665  
1 1 1 -22 -6  6  o 40.150  2.4497 15623.39   1890.40   15623.39   1890.40   0.0000     0.0000    40.150  2.4497 ?       ?      0.000000       2.449712  
1 1 1 -22 -6  7  o 19.774  2.6079 3841.18    971.661   3841.18    971.661   0.0000     0.0000    19.774  2.6079 ?       ?      0.000000       2.607933  
1 1 1 -22 -6  8  o 26.281  2.3301 6721.53    1170.38   6721.53    1170.38   0.0000     0.0000    26.281  2.3301 ?       ?      0.000000       2.330150  
1 1 1 -22 -6  9  o 29.254  2.5495 8326.65    1426.02   8326.65    1426.02   0.0000     0.0000    29.254  2.5495 ?       ?      0.000000       2.549528  
1 1 1 -22 -6  10 o 45.793  2.5146 20310.15   2215.31   20310.15   2215.31   0.0000     0.0000    45.793  2.5146 ?       ?      0.000000       2.514620  
1 1 1 -22 -6  11 o 13.015  3.3773 1696.68    856.102   1696.68    856.102   0.0000     0.0000    13.015  3.3773 ?       ?      0.000000       3.377291  
1 1 1 -22 -6  12 o 56.136  2.5943 30494.13   2804.91   30494.13   2804.91   0.0000     0.0000    56.136  2.5943 ?       ?      0.000000       2.594301  
1 1 1 -22 -6  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 -6  14 o 13.408  3.0830 1805.90    781.623   1805.90    781.623   0.0000     0.0000    13.408  3.0830 ?       ?      0.000000       3.083016  
1 1 1 -22 -6  15 o 30.812  2.3459 9220.30    1385.44   9220.30    1385.44   0.0000     0.0000    30.812  2.3459 ?       ?      0.000000       2.345939  
1 1 1 -22 -6  16 o 13.006  3.0593 1699.33    755.432   1699.33    755.432   0.0000     0.0000    13.006  3.0593 ?       ?      0.000000       3.059267  
1 1 1 -22 -6  17 o 11.703  3.2421 1361.47    757.943   1361.47    757.943   0.0000     0.0000    11.703  3.2421 ?       ?      0.000000       3.242100  
1 1 1 -22 -6  18 o 9.8168  3.2674 876.786    724.750   876.786    724.750   0.0000     0.0000    9.8168  3.2674 ?       ?      0.000000       3.267352  
1 1 1 -22 -6  19 o 17.803  2.8405 3136.84    943.813   3136.84    943.813   0.0000     0.0000    17.803  2.8405 ?       ?      0.000000       2.840539  
1 1 1 -22 -6  20 o 4.2785  2.0815 -982.5264  548.602   -982.5264  548.602   0.0000     0.0000    4.2785  2.0815 ?       ?      0.000000       2.081502  
1 1 1 -22 -5  1  o 13.125  3.0965 1730.57    772.061   1730.57    772.061   0.0000     0.0000    13.125  3.0965 ?       ?      0.000000       3.096450  
1 1 1 -22 -5  2  o 30.791  2.4529 9212.69    1446.51   9212.69    1446.51   0.0000     0.0000    30.791  2.4529 ?       ?      0.000000       2.452867  
1 1 1 -22 -5  3  o 12.800  3.1530 1645.27    774.234   1645.27    774.234   0.0000     0.0000    12.800  3.1530 ?       ?      0.000000       3.153011  
1 1 1 -22 -5  4  o 30.002  2.1498 8736.20    1237.32   8736.20    1237.32   0.0000     0.0000    30.002  2.1498 ?       ?      0.000000       2.149773  
1 1 1 -22 -5  5  f 61.608  2.6600 36717.90   3157.34   36717.90   3157.34   0.0000     0.0000    61.608  2.6600 ?       ?      0.000000       2.660004  
1 1 1 -22 -5  6  o 25.670  2.5162 6423.79    1231.37   6423.79    1231.37   0.0000     0.0000    25.670  2.5162 ?       ?      0.000000       2.516227  
1 1 1 -22 -5  7  o 55.543  2.2310 29837.18   2388.25   29837.18   2388.25   0.0000     0.0000    55.543  2.2310 ?       ?      0.000000       2.231027  
1 1 1 -22 -5  8  o 40.684  2.4256 16039.26   1897.09   16039.26   1897.09   0.0000     0.0000    40.684  2.4256 ?       ?      0.000000       2.425560  
1 1 1 -22 -5  9  o 49.145  2.5075 23381.96   2371.95   23381.96   2371.95   0.0000     0.0000    49.145  2.5075 ?       ?      0.000000       2.507483  
1 1 1 -22 -5  10 o 39.321  2.4913 14989.47   1882.08   14989.47   1882.08   0.0000     0.0000    39.321  2.4913 ?       ?      0.000000       2.491284  
1 1 1 -22 -5  11 o 57.837  2.6170 32367.32   2915.56   32367.32   2915.56   0.0000     0.0000    57.837  2.6170 ?       ?      0.000000       2.617033  
1 1 1 -22 -5  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 -5  13 o 10.144  3.0832 996.623    657.388   996.623    657.388   0.0000     0.0000    10.144  3.0832 ?       ?      0.000000       3.083158  
1 1 1 -22 -5  14 o 26.180  2.4205 6674.96    1209.97   6674.96    1209.97   0.0000     0.0000    26.180  2.4205 ?       ?      0.000000       2.420534  
1 1 1 -22 -5  15 o 14.341  2.8762 2057.08    768.820   2057.08    768.820   0.0000     0.0000    14.341  2.8762 ?       ?      0.000000       2.876232  
1 1 1 -22 -5  16 o 26.867  2.4048 7025.80    1234.58   7025.80    1234.58   0.0000     0.0000    26.867  2.4048 ?       ?      0.000000       2.404842  
1 1 1 -22 -5  17 o 12.072  3.1070 1460.50    728.575   1460.50    728.575   0.0000     0.0000    12.072  3.1070 ?       ?      0.000000       3.107001  
1 1 1 -22 -5  18 o 23.119  2.2808 5211.21    1005.09   5211.21    1005.09   0.0000     0.0000    23.119  2.2808 ?       ?      0.000000       2.280846  
1 1 1 -22 -5  19 o 44.815  2.1039 19436.19   1815.78   19436.19   1815.78   0.0000     0.0000    44.815  2.1039 ?       ?      0.000000       2.103872  
1 1 1 -22 -5  20 o 8.9773  3.2139 655.492    706.224   655.492    706.224   0.0000     0.0000    8.9773  3.2139 ?       ?      0.000000       3.213856  
1 1 1 -22 -5  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 -4  1  o 49.108  2.1296 23330.66   2014.91   22337.84   2513.67   25115.19   3370.05   48.020  2.7217 50.883  3.4499 -2.862736      4.394264  
1 1 1 -22 -4  2  o 35.778  3.4569 12475.76   2358.82   12475.76   2358.82   0.0000     0.0000    35.778  3.4569 ?       ?      0.000000       3.456896  
1 1 1 -22 -4  3  o 22.696  3.7686 5107.48    1593.95   5107.48    1593.95   0.0000     0.0000    22.696  3.7686 ?       ?      0.000000       3.768646  
1 1 1 -22 -4  4  o 66.165  2.7124 42342.89   3458.52   42342.89   3458.52   0.0000     0.0000    66.165  2.7124 ?       ?      0.000000       2.712418  
1 1 1 -22 -4  5  o 19.971  2.8151 3927.20    1055.63   3927.20    1055.63   0.0000     0.0000    19.971  2.8151 ?       ?      0.000000       2.815089  
1 1 1 -22 -4  6  o 20.094  2.4502 3956.66    931.154   3956.66    931.154   0.0000     0.0000    20.094  2.4502 ?       ?      0.000000       2.450153  
1 1 1 -22 -4  7  f 23.818  2.5015 5538.12    1133.48   5538.12    1133.48   0.0000     0.0000    23.818  2.5015 ?       ?      0.000000       2.501538  
1 1 1 -22 -4  8  o 33.395  2.4095 10824.56   1543.49   10824.56   1543.49   0.0000     0.0000    33.395  2.4095 ?       ?      0.000000       2.409497  
1 1 1 -22 -4  9  o 79.286  2.8925 60781.01   4421.58   60781.01   4421.58   0.0000     0.0000    79.286  2.8925 ?       ?      0.000000       2.892550  
1 1 1 -22 -4  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 -4  11 o 59.261  2.5882 33975.73   2954.93   33975.73   2954.93   0.0000     0.0000    59.261  2.5882 ?       ?      0.000000       2.588187  
1 1 1 -22 -4  12 o 52.440  2.1889 26600.28   2211.91   26600.28   2211.91   0.0000     0.0000    52.440  2.1889 ?       ?      0.000000       2.188917  
1 1 1 -22 -4  13 o 39.155  2.4026 14859.44   1808.02   14859.44   1808.02   0.0000     0.0000    39.155  2.4026 ?       ?      0.000000       2.402622  
1 1 1 -22 -4  14 o 55.981  2.5456 30323.08   2744.84   30323.08   2744.84   0.0000     0.0000    55.981  2.5456 ?       ?      0.000000       2.545579  
1 1 1 -22 -4  15 o 37.898  2.3867 13923.70   1737.97   13923.70   1737.97   0.0000     0.0000    37.898  2.3867 ?       ?      0.000000       2.386739  
1 1 1 -22 -4  16 o 27.933  1.6496 7560.30    885.878   7560.30    885.878   0.0000     0.0000    27.933  1.6496 ?       ?      0.000000       1.649560  
1 1 1 -22 -4  17 o 14.046  2.8874 1975.42    757.027   1975.42    757.027   0.0000     0.0000    14.046  2.8874 ?       ?      0.000000       2.887377  
1 1 1 -22 -4  18 o 59.532  2.5954 34286.29   2976.66   34286.29   2976.66   0.0000     0.0000    59.532  2.5954 ?       ?      0.000000       2.595353  
1 1 1 -22 -4  19 f 42.437  2.4470 17447.29   1996.92   17447.29   1996.92   0.0000     0.0000    42.437  2.4470 ?       ?      0.000000       2.446988  
1 1 1 -22 -4  20 o 8.2227  3.0574 494.528    648.068   494.528    648.068   0.0000     0.0000    8.2227  3.0574 ?       ?      0.000000       3.057424  
1 1 1 -22 -4  21 o 23.291  2.5284 5299.64    1119.02   5299.64    1119.02   0.0000     0.0000    23.291  2.5284 ?       ?      0.000000       2.528398  
1 1 1 -22 -4  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 -3  1  o 8.3105  3.4244 185.882    887.574   0.0000     0.0000    185.882    887.574   ?       ?      8.3105  3.4244 0.000000       3.424407  
1 1 1 -22 -3  2  o 21.591  2.6154 4567.30    1068.34   4041.07    1493.76   5118.32    1528.56   20.104  3.9882 22.745  3.5996 -2.640593      5.372368  
1 1 1 -22 -3  3  o 66.559  2.4918 42836.96   3197.24   39621.44   4189.75   47320.26   4947.23   63.966  3.4039 69.907  3.6774 -5.941181      5.010939  
1 1 1 -22 -3  4  o 30.781  3.6103 9274.35    2105.35   9274.35    2105.35   0.0000     0.0000    30.781  3.6103 ?       ?      0.000000       3.610303  
1 1 1 -22 -3  5  o 55.308  2.3311 29589.65   2484.31   29589.65   2484.31   0.0000     0.0000    55.308  2.3311 ?       ?      0.000000       2.331128  
1 1 1 -22 -3  6  o 12.810  3.2364 1646.18    800.789   1646.18    800.789   0.0000     0.0000    12.810  3.2364 ?       ?      0.000000       3.236401  
1 1 1 -22 -3  7  o 59.433  2.6096 34173.83   2987.90   34173.83   2987.90   0.0000     0.0000    59.433  2.6096 ?       ?      0.000000       2.609564  
1 1 1 -22 -3  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 -3  9  o 40.506  2.0047 15881.57   1563.32   15881.57   1563.32   0.0000     0.0000    40.506  2.0047 ?       ?      0.000000       2.004717  
1 1 1 -22 -3  10 o 70.192  2.7365 47646.29   3702.41   47646.29   3702.41   0.0000     0.0000    70.192  2.7365 ?       ?      0.000000       2.736547  
1 1 1 -22 -3  11 o 37.429  2.3834 13582.57   1713.86   13582.57   1713.86   0.0000     0.0000    37.429  2.3834 ?       ?      0.000000       2.383389  
1 1 1 -22 -3  12 o 17.520  2.3948 3019.03    789.081   3019.03    789.081   0.0000     0.0000    17.520  2.3948 ?       ?      0.000000       2.394800  
1 1 1 -22 -3  13 o 48.891  2.4713 23140.02   2325.83   23140.02   2325.83   0.0000     0.0000    48.891  2.4713 ?       ?      0.000000       2.471331  
1 1 1 -22 -3  14 o 20.977  2.1855 4294.96    872.399   4294.96    872.399   0.0000     0.0000    20.977  2.1855 ?       ?      0.000000       2.185541  
1 1 1 -22 -3  15 o 35.907  2.3783 12504.24   1639.92   12504.24   1639.92   0.0000     0.0000    35.907  2.3783 ?       ?      0.000000       2.378316  
1 1 1 -22 -3  16 o 40.057  2.3927 15549.19   1842.53   15549.19   1842.53   0.0000     0.0000    40.057  2.3927 ?       ?      0.000000       2.392692  
1 1 1 -22 -3  17 o 43.208  2.0087 18065.92   1671.53   18065.92   1671.53   0.0000     0.0000    43.208  2.0087 ?       ?      0.000000       2.008687  
1 1 1 -22 -3  18 o 20.316  2.5457 4047.95    976.934   4047.95    976.934   0.0000     0.0000    20.316  2.5457 ?       ?      0.000000       2.545725  
1 1 1 -22 -3  19 o 39.836  2.4306 15380.11   1861.00   15380.11   1861.00   0.0000     0.0000    39.836  2.4306 ?       ?      0.000000       2.430613  
1 1 1 -22 -3  20 o 32.828  2.4249 10463.19   1526.48   10463.19   1526.48   0.0000     0.0000    32.828  2.4249 ?       ?      0.000000       2.424870  
1 1 1 -22 -3  21 o 39.500  2.4266 15122.90   1842.18   15122.90   1842.18   0.0000     0.0000    39.500  2.4266 ?       ?      0.000000       2.426631  
1 1 1 -22 -3  22 o 37.883  2.4641 13916.49   1792.94   13916.49   1792.94   0.0000     0.0000    37.883  2.4641 ?       ?      0.000000       2.464060  
1 1 1 -22 -2  1  o 27.111  2.4568 7155.71    1272.35   7591.02    1787.60   6708.73    1811.38   27.832  3.3961 26.099  3.6971 1.732527       5.020165  
1 1 1 -22 -2  2  o 23.377  2.5603 5340.37    1136.99   5889.29    1588.91   4764.33    1627.70   24.454  3.4611 21.871  4.0011 2.583340       5.290413  
1 1 1 -22 -2  3  o 87.216  2.9459 73534.65   4954.79   70126.48   6816.38   77352.95   7214.86   85.118  4.1593 89.405  4.1903 -4.286697      5.904087  
1 1 1 -22 -2  4  o 36.093  2.0677 12620.61   1435.22   14853.89   2480.19   11496.26   1759.80   39.081  3.3175 34.401  2.6697 4.679314       4.258349  
1 1 1 -22 -2  5  o 16.987  4.2665 2895.64    1397.55   2895.64    1397.55   0.0000     0.0000    16.987  4.2665 ?       ?      0.000000       4.266464  
1 1 1 -22 -2  6  o 45.000  2.4740 19612.26   2141.75   19612.26   2141.75   0.0000     0.0000    45.000  2.4740 ?       ?      0.000000       2.474027  
1 1 1 -22 -2  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 -2  8  o 56.833  2.2359 31236.99   2449.29   31236.99   2449.29   0.0000     0.0000    56.833  2.2359 ?       ?      0.000000       2.235943  
1 1 1 -22 -2  9  o 53.123  2.5086 27310.62   2566.32   27310.62   2566.32   0.0000     0.0000    53.123  2.5086 ?       ?      0.000000       2.508581  
1 1 1 -22 -2  10 o 126.190 3.7704 153900.20  9178.13   153900.20  9178.13   0.0000     0.0000    126.190 3.7704 ?       ?      0.000000       3.770388  
1 1 1 -22 -2  11 o 23.139  2.4371 5227.18    1072.68   5227.18    1072.68   0.0000     0.0000    23.139  2.4371 ?       ?      0.000000       2.437059  
1 1 1 -22 -2  12 o 25.408  2.4180 6290.31    1172.19   6290.31    1172.19   0.0000     0.0000    25.408  2.4180 ?       ?      0.000000       2.417964  
1 1 1 -22 -2  13 o 41.658  2.0004 16795.33   1604.59   16795.33   1604.59   0.0000     0.0000    41.658  2.0004 ?       ?      0.000000       2.000376  
1 1 1 -22 -2  14 o 11.017  3.0720 1205.19    678.095   1205.19    678.095   0.0000     0.0000    11.017  3.0720 ?       ?      0.000000       3.072031  
1 1 1 -22 -2  15 o 58.212  2.2792 32771.16   2557.37   32771.16   2557.37   0.0000     0.0000    58.212  2.2792 ?       ?      0.000000       2.279243  
1 1 1 -22 -2  16 o 41.491  2.4013 16678.72   1915.90   16678.72   1915.90   0.0000     0.0000    41.491  2.4013 ?       ?      0.000000       2.401308  
1 1 1 -22 -2  17 o 62.962  2.6275 38345.29   3187.80   38345.29   3187.80   0.0000     0.0000    62.962  2.6275 ?       ?      0.000000       2.627477  
1 1 1 -22 -2  18 o 22.433  2.4641 4918.11    1049.97   4918.11    1049.97   0.0000     0.0000    22.433  2.4641 ?       ?      0.000000       2.464063  
1 1 1 -22 -2  19 o 40.577  2.4084 15954.58   1878.82   15954.58   1878.82   0.0000     0.0000    40.577  2.4084 ?       ?      0.000000       2.408430  
1 1 1 -22 -2  20 o 54.802  2.5407 29061.52   2681.56   29061.52   2681.56   0.0000     0.0000    54.802  2.5407 ?       ?      0.000000       2.540674  
1 1 1 -22 -2  21 o 28.966  2.4485 8159.64    1356.88   8159.64    1356.88   0.0000     0.0000    28.966  2.4485 ?       ?      0.000000       2.448536  
1 1 1 -22 -2  22 o 42.938  2.0539 17843.28   1698.23   17843.28   1698.23   0.0000     0.0000    42.938  2.0539 ?       ?      0.000000       2.053933  
1 1 1 -22 -2  23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 -1  1  o 78.809  2.8922 60053.74   4394.45   58615.43   6213.06   61493.56   6216.32   77.802  4.1501 79.699  4.0521 -1.897568      5.800241  
1 1 1 -22 -1  2  o 37.786  2.4160 13842.95   1753.77   15627.72   2483.39   12067.30   2477.04   40.100  3.2342 35.157  3.7039 4.942863       4.917255  
1 1 1 -22 -1  3  o 73.031  2.7916 51576.29   3930.04   57185.03   5546.69   45921.93   5569.20   76.864  3.7479 68.833  4.2096 8.031021       5.636309  
1 1 1 -22 -1  4  o 66.783  3.2899 43170.43   4230.03   43170.43   4230.03   0.0000     0.0000    66.783  3.2899 ?       ?      0.000000       3.289925  
1 1 1 -22 -1  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 -1  6  o 48.317  2.4702 22601.46   2297.28   23036.71   3284.02   22184.37   3214.77   48.717  3.5142 47.803  3.5067 0.9139748      4.964476  
1 1 1 -22 -1  7  o 105.188 3.3523 106948.60  6801.18   106948.60  6801.18   0.0000     0.0000    105.188 3.3523 ?       ?      0.000000       3.352293  
1 1 1 -22 -1  8  o 35.483  2.3593 12211.32   1607.51   12211.32   1607.51   0.0000     0.0000    35.483  2.3593 ?       ?      0.000000       2.359251  
1 1 1 -22 -1  9  o 71.322  2.3883 49173.64   3285.02   49173.64   3285.02   0.0000     0.0000    71.322  2.3883 ?       ?      0.000000       2.388349  
1 1 1 -22 -1  10 o 44.178  2.4159 18902.14   2053.29   18902.14   2053.29   0.0000     0.0000    44.178  2.4159 ?       ?      0.000000       2.415851  
1 1 1 -22 -1  11 o 23.425  2.4332 5355.61    1084.71   5355.61    1084.71   0.0000     0.0000    23.425  2.4332 ?       ?      0.000000       2.433191  
1 1 1 -22 -1  12 o 65.520  2.4192 41508.41   3055.86   41508.41   3055.86   0.0000     0.0000    65.520  2.4192 ?       ?      0.000000       2.419231  
1 1 1 -22 -1  13 o 10.386  3.0360 1059.33    647.147   1059.33    647.147   0.0000     0.0000    10.386  3.0360 ?       ?      0.000000       3.035958  
1 1 1 -22 -1  14 o 46.547  2.0405 20961.01   1829.75   20961.01   1829.75   0.0000     0.0000    46.547  2.0405 ?       ?      0.000000       2.040466  
1 1 1 -22 -1  15 o 66.483  2.4576 42737.41   3149.96   42737.41   3149.96   0.0000     0.0000    66.483  2.4576 ?       ?      0.000000       2.457623  
1 1 1 -22 -1  16 o 95.254  3.1578 87707.88   5800.87   87707.88   5800.87   0.0000     0.0000    95.254  3.1578 ?       ?      0.000000       3.157792  
1 1 1 -22 -1  17 o 40.779  1.9429 16093.82   1525.71   16093.82   1525.71   0.0000     0.0000    40.779  1.9429 ?       ?      0.000000       1.942924  
1 1 1 -22 -1  18 o 78.288  2.7179 59253.62   4103.05   59253.62   4103.05   0.0000     0.0000    78.288  2.7179 ?       ?      0.000000       2.717944  
1 1 1 -22 -1  19 o 14.852  2.8339 2201.61    783.219   2201.61    783.219   0.0000     0.0000    14.852  2.8339 ?       ?      0.000000       2.833948  
1 1 1 -22 -1  20 o 18.408  2.3356 3324.51    811.628   3324.51    811.628   0.0000     0.0000    18.408  2.3356 ?       ?      0.000000       2.335613  
1 1 1 -22 -1  21 o 30.725  2.0158 9154.99    1189.53   9154.99    1189.53   0.0000     0.0000    30.725  2.0158 ?       ?      0.000000       2.015825  
1 1 1 -22 -1  22 o 28.028  2.4518 7643.31    1313.71   7643.31    1313.71   0.0000     0.0000    28.028  2.4518 ?       ?      0.000000       2.451751  
1 1 1 -22 -1  23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 0   1  o 38.222  2.4243 14163.13   1780.25   13583.98   2507.47   14751.79   2527.96   37.342  3.5185 38.938  3.3957 -1.596619      4.889848  
1 1 1 -22 0   2  o 30.461  2.4298 9016.32    1417.49   9669.37    2001.20   8358.77    2008.08   31.467  3.3442 29.196  3.6403 2.271275       4.943252  
1 1 1 -22 0   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 0   4  o 93.551  4.4354 84698.47   7990.53   0.0000     0.0000    84698.47   7990.53   ?       ?      93.551  4.4354 0.000000       4.435411  
1 1 1 -22 0   5  o 54.563  2.1667 28792.58   2278.54   28735.43   2875.14   28889.08   3736.06   54.483  2.7414 54.581  3.5639 -0.9834671E-01 4.496251  
1 1 1 -22 0   6  o 39.875  1.8374 15385.92   1411.09   16498.56   1708.16   12995.08   2503.95   41.280  2.1501 36.508  3.5982 4.771328       4.191643  
1 1 1 -22 0   7  o 43.128  2.0015 17999.23   1662.52   16490.91   2036.82   21010.04   2877.71   41.246  2.5698 46.534  3.2220 -5.288563      4.121361  
1 1 1 -22 0   8  o 66.305  2.4518 42509.26   3134.12   42509.26   3134.12   0.0000     0.0000    66.305  2.4518 ?       ?      0.000000       2.451822  
1 1 1 -22 0   9  f 68.901  2.7128 45911.06   3602.70   45911.06   3602.70   0.0000     0.0000    68.901  2.7128 ?       ?      0.000000       2.712849  
1 1 1 -22 0   10 o 53.997  2.1940 28200.86   2283.14   28200.86   2283.14   0.0000     0.0000    53.997  2.1940 ?       ?      0.000000       2.193989  
1 1 1 -22 0   11 o 70.084  2.5237 47489.69   3410.11   47489.69   3410.11   0.0000     0.0000    70.084  2.5237 ?       ?      0.000000       2.523658  
1 1 1 -22 0   12 o 29.488  2.3758 8450.78    1341.50   8450.78    1341.50   0.0000     0.0000    29.488  2.3758 ?       ?      0.000000       2.375773  
1 1 1 -22 0   13 f 52.754  2.1182 26916.00   2153.59   26916.00   2153.59   0.0000     0.0000    52.754  2.1182 ?       ?      0.000000       2.118170  
1 1 1 -22 0   14 o 16.291  3.8013 2666.35    1173.98   2666.35    1173.98   0.0000     0.0000    16.291  3.8013 ?       ?      0.000000       3.801253  
1 1 1 -22 0   15 o 90.543  3.0161 79248.02   5266.52   79248.02   5266.52   0.0000     0.0000    90.543  3.0161 ?       ?      0.000000       3.016108  
1 1 1 -22 0   16 o 18.813  2.6054 3482.68    921.188   3482.68    921.188   0.0000     0.0000    18.813  2.6054 ?       ?      0.000000       2.605381  
1 1 1 -22 0   17 o 37.576  2.3736 13688.63   1713.71   13688.63   1713.71   0.0000     0.0000    37.576  2.3736 ?       ?      0.000000       2.373648  
1 1 1 -22 0   18 o 54.835  3.6064 29159.69   3797.84   29159.69   3797.84   0.0000     0.0000    54.835  3.6064 ?       ?      0.000000       3.606374  
1 1 1 -22 0   19 o 27.925  2.3739 7584.04    1268.10   7584.04    1268.10   0.0000     0.0000    27.925  2.3739 ?       ?      0.000000       2.373944  
1 1 1 -22 0   20 o 18.908  3.7705 3575.28    1328.51   3575.28    1328.51   0.0000     0.0000    18.908  3.7705 ?       ?      0.000000       3.770501  
1 1 1 -22 0   21 o 36.816  1.9809 13125.71   1403.20   13125.71   1403.20   0.0000     0.0000    36.816  1.9809 ?       ?      0.000000       1.980886  
1 1 1 -22 0   22 o 25.135  2.4993 6160.81    1197.15   6160.81    1197.15   0.0000     0.0000    25.135  2.4993 ?       ?      0.000000       2.499323  
1 1 1 -22 0   23 f 6.6639  2.9360 -224.1849  735.005   -224.1849  735.005   0.0000     0.0000    6.6639  2.9360 ?       ?      0.000000       2.935951  
1 1 1 -22 1   1  o 31.149  3.4547 9483.98    2043.24   9483.98    2043.24   0.0000     0.0000    31.149  3.4547 ?       ?      0.000000       3.454656  
1 1 1 -22 1   2  o 86.140  4.2811 71826.59   7099.57   0.0000     0.0000    71826.59   7099.57   ?       ?      86.140  4.2811 0.000000       4.281127  
1 1 1 -22 1   3  o 77.001  2.8389 57329.66   4214.35   56328.65   5938.77   58345.09   5981.42   76.270  4.0464 77.629  4.0033 -1.359161      5.692088  
1 1 1 -22 1   4  o 53.220  2.1130 27392.47   2167.41   26331.24   3585.52   28003.54   2720.78   52.097  3.5857 53.788  2.6272 -1.691849      4.445120  
1 1 1 -22 1   5  o 75.518  2.8146 55144.12   4097.65   49236.46   5794.08   61055.33   5795.82   71.282  4.2279 79.427  3.7894 -8.144829      5.677597  
1 1 1 -22 1   6  o 46.610  2.4281 21034.19   2178.09   22295.79   3086.63   19782.89   3074.00   47.935  3.3555 45.123  3.5563 2.811451       4.889417  
1 1 1 -22 1   7  o 38.161  2.3670 14115.78   1735.80   11526.00   2462.95   16671.54   2446.72   34.342  3.7758 41.437  3.0795 -7.094955      4.872375  
1 1 1 -22 1   8  o 53.856  2.5057 28067.50   2598.94   29378.99   3685.10   26769.66   3665.89   55.049  3.4842 52.527  3.6363 2.522030       5.036078  
1 1 1 -22 1   9  o 23.045  1.9374 5164.28    854.277   5164.28    854.277   0.0000     0.0000    23.045  1.9374 ?       ?      0.000000       1.937447  
1 1 1 -22 1   10 o 54.958  2.5201 29226.45   2667.65   29226.45   2667.65   0.0000     0.0000    54.958  2.5201 ?       ?      0.000000       2.520141  
1 1 1 -22 1   11 o 35.280  2.3548 12072.29   1595.23   12072.29   1595.23   0.0000     0.0000    35.280  2.3548 ?       ?      0.000000       2.354813  
1 1 1 -22 1   12 o 68.762  2.3201 45707.22   3076.48   45707.22   3076.48   0.0000     0.0000    68.762  2.3201 ?       ?      0.000000       2.320074  
1 1 1 -22 1   13 o 61.372  2.6061 36435.48   3081.81   36435.48   3081.81   0.0000     0.0000    61.372  2.6061 ?       ?      0.000000       2.606125  
1 1 1 -22 1   14 o 22.264  2.4748 4845.42    1046.11   4845.42    1046.11   0.0000     0.0000    22.264  2.4748 ?       ?      0.000000       2.474804  
1 1 1 -22 1   15 o 52.810  2.4960 26990.38   2538.45   26990.38   2538.45   0.0000     0.0000    52.810  2.4960 ?       ?      0.000000       2.496026  
1 1 1 -22 1   16 o 38.560  2.3815 14412.18   1764.76   14412.18   1764.76   0.0000     0.0000    38.560  2.3815 ?       ?      0.000000       2.381457  
1 1 1 -22 1   17 o 33.346  2.3704 10791.14   1516.55   10791.14   1516.55   0.0000     0.0000    33.346  2.3704 ?       ?      0.000000       2.370436  
1 1 1 -22 1   18 o 64.180  2.3972 39829.13   2966.00   39829.13   2966.00   0.0000     0.0000    64.180  2.3972 ?       ?      0.000000       2.397215  
1 1 1 -22 1   19 o 21.590  2.4722 4560.12    1012.23   4560.12    1012.23   0.0000     0.0000    21.590  2.4722 ?       ?      0.000000       2.472202  
1 1 1 -22 1   20 o 78.210  2.8498 59142.12   4297.09   59142.12   4297.09   0.0000     0.0000    78.210  2.8498 ?       ?      0.000000       2.849775  
1 1 1 -22 1   21 o 45.953  2.4474 20448.72   2164.14   20448.72   2164.14   0.0000     0.0000    45.953  2.4474 ?       ?      0.000000       2.447408  
1 1 1 -22 1   22 o 12.388  3.1885 1538.00    767.271   1538.00    767.271   0.0000     0.0000    12.388  3.1885 ?       ?      0.000000       3.188480  
1 1 1 -22 1   23 o 90.024  3.0030 78343.02   5213.62   78343.02   5213.62   0.0000     0.0000    90.024  3.0030 ?       ?      0.000000       3.003029  
1 1 1 -22 2   1  o 116.302 5.0797 130859.50  11381.78  0.0000     0.0000    130859.50  11381.78  ?       ?      116.302 5.0797 0.000000       5.079725  
1 1 1 -22 2   2  o 31.583  1.6774 9658.91    1019.42   10709.08   1206.62   7040.10    1905.44   33.249  1.8869 26.735  3.7972 6.514076       4.240170  
1 1 1 -22 2   3  o 93.861  3.1328 85162.71   5670.69   79327.29   7989.49   91086.81   8049.98   90.522  4.5851 97.029  4.3067 -6.506577      6.290571  
1 1 1 -22 2   4  o 79.980  2.8875 61848.95   4452.71   60584.25   6279.25   63128.12   6315.07   79.103  4.1247 80.754  4.0624 -1.651222      5.789312  
1 1 1 -22 2   5  f 37.783  2.3553 13837.99   1710.02   13556.98   2418.67   14118.85   2418.00   37.316  3.3933 38.094  3.3199 -0.7781563     4.747248  
1 1 1 -22 2   6  f 15.798  2.2686 2459.35    672.304   2576.01    859.013   2274.93    1080.07   16.092  2.8695 15.053  3.7336 1.038361       4.708853  
1 1 1 -22 2   7  o 54.309  2.1303 28524.43   2229.94   30060.52   2813.61   25929.67   3656.82   55.734  2.6214 51.689  3.6876 4.045006       4.524366  
1 1 1 -22 2   8  o 66.837  2.6792 43204.97   3451.21   38543.12   4889.36   47834.13   4872.19   63.050  4.0367 70.291  3.6012 -7.240993      5.409553  
1 1 1 -22 2   9  o 61.897  2.3636 37048.91   2820.14   41492.34   4458.30   34085.02   3641.17   65.456  3.5400 59.327  3.1897 6.128696       4.765125  
1 1 1 -22 2   10 o 86.480  2.9975 72302.30   4998.51   72302.30   4998.51   0.0000     0.0000    86.480  2.9975 ?       ?      0.000000       2.997455  
1 1 1 -22 2   11 o 33.119  2.3509 10644.90   1493.87   10644.90   1493.87   0.0000     0.0000    33.119  2.3509 ?       ?      0.000000       2.350902  
1 1 1 -22 2   12 o 46.498  2.4280 20933.70   2172.71   20933.70   2172.71   0.0000     0.0000    46.498  2.4280 ?       ?      0.000000       2.427997  
1 1 1 -22 2   13 o 78.554  2.8641 59664.68   4337.70   59664.68   4337.70   0.0000     0.0000    78.554  2.8641 ?       ?      0.000000       2.864092  
1 1 1 -22 2   14 f 56.501  2.5398 30887.69   2764.27   30887.69   2764.27   0.0000     0.0000    56.501  2.5398 ?       ?      0.000000       2.539846  
1 1 1 -22 2   15 f 28.031  1.8839 7621.37    1013.90   7621.37    1013.90   0.0000     0.0000    28.031  1.8839 ?       ?      0.000000       1.883885  
1 1 1 -22 2   16 o 18.720  2.6203 3449.89    921.399   3449.89    921.399   0.0000     0.0000    18.720  2.6203 ?       ?      0.000000       2.620302  
1 1 1 -22 2   17 o 71.800  2.7500 49852.25   3806.12   49852.25   3806.12   0.0000     0.0000    71.800  2.7500 ?       ?      0.000000       2.749995  
1 1 1 -22 2   18 o 67.639  2.6881 44246.24   3504.34   44246.24   3504.34   0.0000     0.0000    67.639  2.6881 ?       ?      0.000000       2.688107  
1 1 1 -22 2   19 o 37.252  1.8867 13434.41   1352.93   13434.41   1352.93   0.0000     0.0000    37.252  1.8867 ?       ?      0.000000       1.886732  
1 1 1 -22 2   20 o 44.796  2.4106 19432.37   2077.69   19432.37   2077.69   0.0000     0.0000    44.796  2.4106 ?       ?      0.000000       2.410562  
1 1 1 -22 2   21 o 36.817  2.3774 13143.52   1681.36   13143.52   1681.36   0.0000     0.0000    36.817  2.3774 ?       ?      0.000000       2.377425  
1 1 1 -22 2   22 o 55.249  2.5339 29536.36   2696.39   29536.36   2696.39   0.0000     0.0000    55.249  2.5339 ?       ?      0.000000       2.533892  
1 1 1 -22 2   23 o 24.721  2.4930 5961.33    1173.98   5961.33    1173.98   0.0000     0.0000    24.721  2.4930 ?       ?      0.000000       2.493009  
1 1 1 -22 3   1  o 42.596  1.8567 17553.52   1523.70   15954.28   2723.84   18281.88   1838.22   40.495  3.5178 43.457  2.1975 -2.961178      4.147750  
1 1 1 -22 3   2  o 78.411  2.8692 59448.27   4337.44   59108.01   6116.06   59792.56   6152.24   78.133  4.0673 78.586  4.0676 -0.4523392     5.752252  
1 1 1 -22 3   3  o 59.598  2.5801 34362.03   2962.60   38663.70   4173.26   29991.68   4206.44   63.185  3.4330 55.592  3.9437 7.592918       5.228571  
1 1 1 -22 3   4  o 105.408 3.3486 107395.30  6807.87   99047.05   9599.47   115842.80  9656.33   101.159 4.9286 109.435 4.5792 -8.275276      6.727536  
1 1 1 -22 3   5  o 39.456  2.3694 15086.24   1797.09   17937.09   2540.83   12232.55   2542.09   42.990  3.0809 35.391  3.7777 7.598141       4.874665  
1 1 1 -22 3   6  o 55.844  2.2109 30159.65   2379.64   32309.31   3883.71   28867.49   3011.07   57.739  3.4994 54.602  2.8655 3.136955       4.522953  
1 1 1 -22 3   7  o 92.846  3.1142 83333.36   5576.10   76527.15   7895.96   90104.62   7875.67   88.904  4.6147 96.506  4.2361 -7.601830      6.264133  
1 1 1 -22 3   8  f 30.972  2.3444 9315.64    1391.85   11005.77   1977.66   7656.88    1959.22   33.620  3.0802 27.912  3.7277 5.707357       4.835621  
1 1 1 -22 3   9  o 91.197  3.0797 80400.55   5416.28   82026.63   7670.80   78783.79   7648.79   92.066  4.3264 90.220  4.4033 1.846039       6.173061  
1 1 1 -22 3   10 o 31.939  3.3586 9959.26    2040.66   9959.26    2040.66   0.0000     0.0000    31.939  3.3586 ?       ?      0.000000       3.358580  
1 1 1 -22 3   11 f 26.192  1.5778 6648.33    794.401   6648.33    794.401   0.0000     0.0000    26.192  1.5778 ?       ?      0.000000       1.577826  
1 1 1 -22 3   12 o 51.182  2.4739 25354.43   2438.07   25354.43   2438.07   0.0000     0.0000    51.182  2.4739 ?       ?      0.000000       2.473909  
1 1 1 -22 3   13 o 77.240  2.6947 57677.85   4013.35   57677.85   4013.35   0.0000     0.0000    77.240  2.6947 ?       ?      0.000000       2.694653  
1 1 1 -22 3   14 o 103.105 3.3033 102756.20  6568.94   102756.20  6568.94   0.0000     0.0000    103.105 3.3033 ?       ?      0.000000       3.303277  
1 1 1 -22 3   15 o 54.211  2.4994 28437.70   2609.68   28437.70   2609.68   0.0000     0.0000    54.211  2.4994 ?       ?      0.000000       2.499431  
1 1 1 -22 3   16 o 43.025  2.4039 17930.68   1989.43   17930.68   1989.43   0.0000     0.0000    43.025  2.4039 ?       ?      0.000000       2.403852  
1 1 1 -22 3   17 o 66.246  2.4358 42432.59   3110.94   42432.59   3110.94   0.0000     0.0000    66.246  2.4358 ?       ?      0.000000       2.435819  
1 1 1 -22 3   18 o 20.502  2.1313 4102.62    831.568   4102.62    831.568   0.0000     0.0000    20.502  2.1313 ?       ?      0.000000       2.131319  
1 1 1 -22 3   19 o 43.514  2.0035 18321.86   1679.13   18321.86   1679.13   0.0000     0.0000    43.514  2.0035 ?       ?      0.000000       2.003538  
1 1 1 -22 3   20 o 62.091  2.6044 37292.68   3116.03   37292.68   3116.03   0.0000     0.0000    62.091  2.6044 ?       ?      0.000000       2.604397  
1 1 1 -22 3   21 o 16.621  2.2938 2718.19    716.669   2718.19    716.669   0.0000     0.0000    16.621  2.2938 ?       ?      0.000000       2.293777  
1 1 1 -22 3   22 o 41.125  2.0008 16369.38   1584.31   16369.38   1584.31   0.0000     0.0000    41.125  2.0008 ?       ?      0.000000       2.000848  
1 1 1 -22 3   23 o 27.989  2.4347 7621.59    1302.96   7621.59    1302.96   0.0000     0.0000    27.989  2.4347 ?       ?      0.000000       2.434746  
1 1 1 -22 4   1  o 82.420  2.9433 65677.17   4677.29   63803.11   6606.49   67560.56   6622.90   81.177  4.2287 83.545  4.1175 -2.367973      5.902224  
1 1 1 -22 4   2  o 86.921  3.0146 73041.98   5052.78   69427.98   7128.98   76690.12   7162.57   84.682  4.3740 89.021  4.1779 -4.339348      6.048741  
1 1 1 -22 4   3  o 60.889  2.5938 35865.04   3043.10   34475.13   4286.75   37277.00   4320.63   59.635  3.7410 62.027  3.6227 -2.392200      5.207608  
1 1 1 -22 4   4  o 71.380  2.7487 49271.38   3781.95   52845.54   5328.80   45643.92   5368.39   73.883  3.7469 68.633  4.0685 5.250839       5.531030  
1 1 1 -22 4   5  o 72.386  2.5888 50660.45   3613.15   47814.20   4791.03   54414.05   5501.94   70.279  3.5414 74.971  3.8126 -4.691887      5.203578  
1 1 1 -22 4   6  o 80.027  2.7584 61913.64   4256.75   59917.84   5758.65   64317.82   6320.40   78.681  3.8011 81.515  4.0274 -2.833389      5.537882  
1 1 1 -22 4   7  o 55.245  2.5211 29531.33   2682.65   27177.89   3800.55   31868.24   3787.17   52.921  3.7429 57.346  3.4354 -4.425179      5.080459  
1 1 1 -22 4   8  o 102.144 3.2901 100850.20  6481.61   102215.10  9168.02   99486.34   9164.74   102.782 4.6307 101.395 4.6930 1.386894       6.593004  
1 1 1 -22 4   9  o 12.449  2.7382 1555.41    640.371   1275.90    856.163   1910.34    964.777   11.499  3.5232 13.810  3.5860 -2.311535      5.027183  
1 1 1 -22 4   10 o 89.370  3.0452 77211.59   5248.08   75425.22   7431.32   78988.95   7412.53   88.273  4.3728 90.344  4.2605 -2.071678      6.105218  
1 1 1 -22 4   11 o 52.316  2.1362 26472.70   2153.74   26472.70   2153.74   0.0000     0.0000    52.316  2.1362 ?       ?      0.000000       2.136196  
1 1 1 -22 4   12 o 71.738  2.7524 49767.03   3806.09   49767.03   3806.09   0.0000     0.0000    71.738  2.7524 ?       ?      0.000000       2.752350  
1 1 1 -22 4   13 o 49.405  2.0831 23610.95   1983.06   23610.95   1983.06   0.0000     0.0000    49.405  2.0831 ?       ?      0.000000       2.083105  
1 1 1 -22 4   14 o 89.814  3.0578 77981.01   5295.94   77981.01   5295.94   0.0000     0.0000    89.814  3.0578 ?       ?      0.000000       3.057765  
1 1 1 -22 4   15 o 36.644  2.3700 13019.87   1668.17   13019.87   1668.17   0.0000     0.0000    36.644  2.3700 ?       ?      0.000000       2.370003  
1 1 1 -22 4   16 o 62.576  2.6147 37877.25   3152.91   37877.25   3152.91   0.0000     0.0000    62.576  2.6147 ?       ?      0.000000       2.614743  
1 1 1 -22 4   17 o 24.504  1.7339 5826.91    815.219   5826.91    815.219   0.0000     0.0000    24.504  1.7339 ?       ?      0.000000       1.733898  
1 1 1 -22 4   18 o 40.892  1.6855 16174.01   1328.24   16174.01   1328.24   0.0000     0.0000    40.892  1.6855 ?       ?      0.000000       1.685542  
1 1 1 -22 4   19 o 56.894  2.2164 31302.92   2430.61   31302.92   2430.61   0.0000     0.0000    56.894  2.2164 ?       ?      0.000000       2.216433  
1 1 1 -22 4   20 o 58.105  2.5542 32664.18   2859.14   32664.18   2859.14   0.0000     0.0000    58.105  2.5542 ?       ?      0.000000       2.554178  
1 1 1 -22 4   21 o 41.625  2.3834 16785.57   1907.94   16785.57   1907.94   0.0000     0.0000    41.625  2.3834 ?       ?      0.000000       2.383393  
1 1 1 -22 4   22 o 9.7018  3.1092 884.837    659.246   884.837    659.246   0.0000     0.0000    9.7018  3.1092 ?       ?      0.000000       3.109167  
1 1 1 -22 4   23 o 20.262  2.2039 4011.09    848.501   4011.09    848.501   0.0000     0.0000    20.262  2.2039 ?       ?      0.000000       2.203898  
1 1 1 -22 5   1  o 74.160  2.8074 53181.92   4013.44   55209.04   5670.51   51147.13   5681.23   75.514  3.9016 72.666  4.0646 2.847595       5.634101  
1 1 1 -22 5   2  o 70.484  2.7438 48044.25   3727.72   54587.92   5263.06   41457.00   5280.56   75.100  3.6397 65.389  4.2039 9.711029       5.560603  
1 1 1 -22 5   3  o 54.060  2.1041 28262.48   2192.54   26099.26   3635.65   29498.90   2748.62   51.861  3.6534 55.211  2.5850 -3.350433      4.475482  
1 1 1 -22 5   4  o 94.068  3.1351 85540.02   5687.49   84250.08   8018.95   86845.77   8067.93   93.302  4.4633 94.733  4.4221 -1.431549      6.283036  
1 1 1 -22 5   5  o 50.157  2.0015 24330.67   1934.85   21575.62   3284.41   25794.95   2394.44   47.129  3.6367 51.629  2.4081 -4.499744      4.361701  
1 1 1 -22 5   6  o 52.580  2.4900 26755.18   2521.24   23346.47   3558.69   30190.35   3572.48   49.025  3.7881 55.817  3.3293 -6.791500      5.043224  
1 1 1 -22 5   7  o 167.300 4.9489 270503.19  15971.87  274834.91  24168.04  267144.41  21281.57  168.544 7.4434 166.198 6.6439 2.345612       9.977259  
1 1 1 -22 5   8  o 72.995  2.7727 51524.68   3901.53   49237.08   5530.06   53791.77   5505.22   71.294  4.0329 74.539  3.8373 -3.245033      5.566823  
1 1 1 -22 5   9  o 38.253  2.3636 14183.87   1737.56   13463.73   2465.48   14894.51   2449.16   37.179  3.4740 39.138  3.2702 -1.959583      4.771050  
1 1 1 -22 5   10 o 23.319  2.3976 5306.24    1064.35   5012.53    1510.85   5595.62    1499.65   22.504  3.5976 23.840  3.3496 -1.335976      4.915486  
1 1 1 -22 5   11 o 49.840  2.4431 24043.82   2344.41   24288.45   3340.24   23806.31   3291.31   50.033  3.4786 49.532  3.4625 0.5003738      4.908159  
1 1 1 -22 5   12 o 67.195  2.4429 43656.07   3164.76   43656.07   3164.76   0.0000     0.0000    67.195  2.4429 ?       ?      0.000000       2.442860  
1 1 1 -22 5   13 o 50.812  2.4702 24989.28   2416.69   24989.28   2416.69   0.0000     0.0000    50.812  2.4702 ?       ?      0.000000       2.470193  
1 1 1 -22 5   14 o 11.774  2.9337 1391.43    664.597   1391.43    664.597   0.0000     0.0000    11.774  2.9337 ?       ?      0.000000       2.933692  
1 1 1 -22 5   15 o 102.431 3.2896 101417.20  6498.99   101417.20  6498.99   0.0000     0.0000    102.431 3.2896 ?       ?      0.000000       3.289634  
1 1 1 -22 5   16 o 101.456 3.2679 99495.28   6394.60   99495.28   6394.60   0.0000     0.0000    101.456 3.2679 ?       ?      0.000000       3.267944  
1 1 1 -22 5   17 o 82.221  2.9196 65359.34   4628.60   65359.34   4628.60   0.0000     0.0000    82.221  2.9196 ?       ?      0.000000       2.919641  
1 1 1 -22 5   18 o 37.523  2.3724 13649.68   1710.34   13649.68   1710.34   0.0000     0.0000    37.523  2.3724 ?       ?      0.000000       2.372394  
1 1 1 -22 5   19 o 46.294  2.4283 20751.54   2163.42   20751.54   2163.42   0.0000     0.0000    46.294  2.4283 ?       ?      0.000000       2.428310  
1 1 1 -22 5   20 o 78.555  2.8577 59665.10   4328.05   59665.10   4328.05   0.0000     0.0000    78.555  2.8577 ?       ?      0.000000       2.857678  
1 1 1 -22 5   21 o 81.556  2.9073 64307.37   4571.74   64307.37   4571.74   0.0000     0.0000    81.556  2.9073 ?       ?      0.000000       2.907317  
1 1 1 -22 5   22 o 61.897  2.5881 37059.10   3086.90   37059.10   3086.90   0.0000     0.0000    61.897  2.5881 ?       ?      0.000000       2.588113  
1 1 1 -22 6   1  o 13.650  2.1536 1843.24    548.930   2126.20    714.892   1436.75    856.860   14.616  2.6293 12.073  3.4830 2.542869       4.364018  
1 1 1 -22 6   2  o 40.795  1.7813 16100.56   1399.99   17726.53   1678.65   12385.81   2537.28   42.798  2.0368 35.619  3.7446 7.179222       4.262677  
1 1 1 -22 6   3  o 29.485  1.7465 8423.90    990.026   8350.13    1171.19   8608.56    1853.05   29.333  2.0810 29.677  3.2884 -0.3437042     3.891533  
1 1 1 -22 6   4  o 51.128  2.4645 25300.67   2426.28   21633.29   3417.76   29026.65   3444.95   47.181  3.7826 54.730  3.2743 -7.548328      5.002934  
1 1 1 -22 6   5  o 64.286  2.6409 39972.59   3271.66   45420.25   4613.37   34460.88   4640.40   68.495  3.4992 59.602  4.0557 8.893097       5.356570  
1 1 1 -22 6   6  o 76.373  2.8306 56400.21   4167.65   63885.18   5886.21   48875.74   5901.72   81.252  3.7614 71.014  4.3238 10.23836       5.730947  
1 1 1 -22 6   7  o 110.743 3.5046 118541.40  7485.77   122173.60  10732.73  115100.70  10446.03  112.374 4.9577 109.066 4.9725 3.308487       7.021772  
1 1 1 -22 6   8  o 110.488 3.4487 117991.30  7349.67   121144.80  10405.51  114851.70  10382.55  111.905 4.8262 108.949 4.9475 2.956299       6.911608  
1 1 1 -22 6   9  o 85.361  2.9762 70444.34   4898.81   72812.91   6946.86   68101.38   6909.22   86.737  4.1593 83.871  4.2798 2.865929       5.967958  
1 1 1 -22 6   10 o 52.799  2.1385 26962.59   2176.04   26472.54   2740.38   27798.95   3580.01   52.289  2.7231 53.542  3.4811 -1.253536      4.419687  
1 1 1 -22 6   11 o 82.722  2.9278 66158.70   4669.84   65406.68   6618.86   66904.08   6589.54   82.196  4.1834 83.137  4.1170 -0.9412766     5.869510  
1 1 1 -22 6   12 o 70.592  2.7348 48190.34   3721.22   48190.34   3721.22   0.0000     0.0000    70.592  2.7348 ?       ?      0.000000       2.734784  
1 1 1 -22 6   13 o 49.923  1.8227 24097.91   1754.32   24097.91   1754.32   0.0000     0.0000    49.923  1.8227 ?       ?      0.000000       1.822676  
1 1 1 -22 6   14 o 90.136  2.9925 78536.76   5201.88   78536.76   5201.88   0.0000     0.0000    90.136  2.9925 ?       ?      0.000000       2.992512  
1 1 1 -22 6   15 o 56.979  2.2247 31397.75   2443.36   31397.75   2443.36   0.0000     0.0000    56.979  2.2247 ?       ?      0.000000       2.224715  
1 1 1 -22 6   16 o 157.643 4.4361 240157.00  13491.99  240157.00  13491.99  0.0000     0.0000    157.643 4.4361 ?       ?      0.000000       4.436110  
1 1 1 -22 6   17 o 99.509  3.2309 95715.39   6200.74   95715.39   6200.74   0.0000     0.0000    99.509  3.2309 ?       ?      0.000000       3.230929  
1 1 1 -22 6   18 o 79.078  2.8688 60462.52   4373.89   60462.52   4373.89   0.0000     0.0000    79.078  2.8688 ?       ?      0.000000       2.868805  
1 1 1 -22 6   19 o 117.993 3.5955 134560.20  8183.41   134560.20  8183.41   0.0000     0.0000    117.993 3.5955 ?       ?      0.000000       3.595462  
1 1 1 -22 6   20 f 81.325  2.9079 63945.19   4559.73   63945.19   4559.73   0.0000     0.0000    81.325  2.9079 ?       ?      0.000000       2.907916  
1 1 1 -22 6   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 6   22 o 19.294  1.9044 3629.46    700.336   3629.46    700.336   0.0000     0.0000    19.294  1.9044 ?       ?      0.000000       1.904387  
1 1 1 -22 7   1  o 86.849  3.0227 72921.13   5062.00   75491.61   7153.54   70343.16   7163.97   88.320  4.2061 85.240  4.3665 3.079971       6.062820  
1 1 1 -22 7   2  o 93.090  3.1317 83771.58   5622.06   91866.11   7947.29   75662.74   7954.31   97.447  4.2331 88.396  4.6761 9.050636       6.307555  
1 1 1 -22 7   3  o 89.850  3.0661 78044.80   5312.56   79584.49   7503.83   76497.49   7522.40   90.683  4.2970 88.898  4.3952 1.784973       6.146711  
1 1 1 -22 7   4  o 47.013  1.9277 21377.64   1746.47   23316.36   2139.24   17503.00   3024.25   49.087  2.2627 42.411  3.7303 6.675922       4.362952  
1 1 1 -22 7   5  o 87.656  3.0211 74281.68   5106.48   79977.90   7204.25   68530.08   7239.19   90.916  4.1138 84.126  4.4719 6.790573       6.076321  
1 1 1 -22 7   6  o 107.007 3.3820 110678.10  6980.27   114574.50  9857.25   106759.10  9886.00   108.828 4.7012 105.035 4.8871 3.792900       6.781247  
1 1 1 -22 7   7  o 130.240 3.8533 163934.59  9681.25   170948.00  13685.61  156909.30  13697.11  132.948 5.3412 127.353 5.5827 5.595497       7.726272  
1 1 1 -22 7   8  o 107.041 3.4031 110747.90  7025.96   121380.30  9868.51   99818.70   10005.32  112.024 4.5711 101.544 5.1186 10.48029       6.862574  
1 1 1 -22 7   9  o 58.199  2.5561 32769.53   2865.90   34170.54   4071.00   31393.02   4035.24   59.381  3.5664 56.899  3.6922 2.481590       5.133402  
1 1 1 -22 7   10 o 28.650  2.3489 7979.02    1288.20   8184.82    1833.02   7778.18    1810.77   28.922  3.3433 28.178  3.3959 0.7436714      4.765500  
1 1 1 -22 7   11 o 69.857  2.7199 47192.82   3662.30   46577.49   5198.29   47799.23   5160.48   69.343  3.8974 70.254  3.8179 -0.9107590     5.455858  
1 1 1 -22 7   12 o 46.821  3.4582 21283.95   3104.89   21283.95   3104.89   0.0000     0.0000    46.821  3.4582 ?       ?      0.000000       3.458178  
1 1 1 -22 7   13 o 41.949  1.8950 17026.59   1531.21   17026.59   1531.21   0.0000     0.0000    41.949  1.8950 ?       ?      0.000000       1.894990  
1 1 1 -22 7   14 o 50.727  2.4712 24906.22   2413.66   24906.22   2413.66   0.0000     0.0000    50.727  2.4712 ?       ?      0.000000       2.471249  
1 1 1 -22 7   15 o 71.996  2.7582 50124.46   3827.90   50124.46   3827.90   0.0000     0.0000    71.996  2.7582 ?       ?      0.000000       2.758214  
1 1 1 -22 7   16 o 64.533  2.6424 40279.80   3286.22   40279.80   3286.22   0.0000     0.0000    64.533  2.6424 ?       ?      0.000000       2.642447  
1 1 1 -22 7   17 o 64.393  2.6406 40105.34   3276.74   40105.34   3276.74   0.0000     0.0000    64.393  2.6406 ?       ?      0.000000       2.640572  
1 1 1 -22 7   18 o 41.773  2.3970 16904.86   1925.61   16904.86   1925.61   0.0000     0.0000    41.773  2.3970 ?       ?      0.000000       2.397035  
1 1 1 -22 7   19 o 28.297  2.3829 7786.44    1290.09   7786.44    1290.09   0.0000     0.0000    28.297  2.3829 ?       ?      0.000000       2.382898  
1 1 1 -22 7   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 7   21 o 12.523  2.6363 1571.71    617.385   1571.71    617.385   0.0000     0.0000    12.523  2.6363 ?       ?      0.000000       2.636338  
1 1 1 -22 7   22 o 22.754  2.3242 5051.65    1007.01   5051.65    1007.01   0.0000     0.0000    22.754  2.3242 ?       ?      0.000000       2.324223  
1 1 1 -22 8   1  f 62.103  2.6257 37307.59   3141.98   34904.29   4437.75   39723.23   4449.12   59.999  3.8502 64.037  3.6122 -4.037796      5.279427  
1 1 1 -22 8   2  o 36.302  2.3509 12778.28   1639.29   15858.79   2319.60   9704.65    2317.00   40.415  2.9932 31.462  3.8966 8.953342       4.913486  
1 1 1 -22 8   3  o 38.246  2.3547 14178.09   1730.77   13439.93   2443.79   14920.97   2451.58   37.148  3.4457 39.173  3.2704 -2.025070      4.750614  
1 1 1 -22 8   4  o 60.351  2.2944 35219.98   2669.25   34660.21   3417.90   36095.16   4273.66   59.839  2.9669 61.031  3.6425 -1.192535      4.697896  
1 1 1 -22 8   5  o 49.120  2.4436 23355.33   2310.77   21351.96   3259.59   25379.30   3276.31   46.884  3.6283 51.159  3.3343 -4.274952      4.927703  
1 1 1 -22 8   6  o 66.014  2.6628 42148.55   3387.74   42793.48   4780.45   41497.90   4801.60   66.466  3.7393 65.445  3.8156 1.021523       5.342432  
1 1 1 -22 8   7  o 40.379  2.3731 15798.23   1842.36   17589.92   2609.02   14016.22   2601.97   42.561  3.1976 37.929  3.5951 4.631634       4.811416  
1 1 1 -22 8   8  o 59.132  2.5712 33827.07   2929.18   32395.53   4146.52   35253.04   4138.45   57.801  3.7346 60.317  3.5687 -2.515621      5.165586  
1 1 1 -22 8   9  o 86.090  2.9056 71646.44   4823.83   77028.39   7058.02   66928.86   6608.04   89.221  4.1073 83.152  4.1279 6.068810       5.823176  
1 1 1 -22 8   10 o 48.487  2.4416 22758.47   2278.95   23291.21   3242.02   22238.10   3204.15   48.992  3.4486 47.863  3.4904 1.129040       4.906760  
1 1 1 -22 8   11 o 52.987  2.4909 27170.64   2541.76   28602.30   3614.23   25769.68   3575.28   54.315  3.4637 51.533  3.6154 2.781582       5.006799  
1 1 1 -22 8   12 o 75.053  2.7999 54468.05   4051.13   57225.43   5751.39   51752.88   5707.20   76.885  3.8861 73.097  4.0588 3.787941       5.619251  
1 1 1 -22 8   13 f 58.895  2.5700 33557.29   2916.09   33557.29   2916.09   0.0000     0.0000    58.895  2.5700 ?       ?      0.000000       2.570023  
1 1 1 -22 8   14 o 90.622  3.0092 79385.92   5259.10   79385.92   5259.10   0.0000     0.0000    90.622  3.0092 ?       ?      0.000000       3.009205  
1 1 1 -22 8   15 o 20.577  2.4729 4147.60    963.038   4147.60    963.038   0.0000     0.0000    20.577  2.4729 ?       ?      0.000000       2.472904  
1 1 1 -22 8   16 f 50.911  2.4607 25086.37   2412.16   25086.37   2412.16   0.0000     0.0000    50.911  2.4607 ?       ?      0.000000       2.460660  
1 1 1 -22 8   17 o 28.637  1.8426 7951.48    1013.62   7951.48    1013.62   0.0000     0.0000    28.637  1.8426 ?       ?      0.000000       1.842597  
1 1 1 -22 8   18 o 52.329  2.4621 26499.76   2481.14   26499.76   2481.14   0.0000     0.0000    52.329  2.4621 ?       ?      0.000000       2.462069  
1 1 1 -22 8   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 8   20 o 62.920  2.6098 38293.21   3164.30   38293.21   3164.30   0.0000     0.0000    62.920  2.6098 ?       ?      0.000000       2.609779  
1 1 1 -22 8   21 o 18.159  2.4035 3239.60    822.179   3239.60    822.179   0.0000     0.0000    18.159  2.4035 ?       ?      0.000000       2.403478  
1 1 1 -22 9   1  o 25.729  2.3251 6444.19    1142.84   8447.58    1618.41   4451.61    1614.04   29.437  2.8838 21.110  4.1069 8.326681       5.018307  
1 1 1 -22 9   2  o 40.284  2.3803 15724.74   1843.53   18490.56   2608.48   12964.58   2605.80   43.649  3.1149 36.449  3.7556 7.199738       4.879285  
1 1 1 -22 9   3  o 77.934  2.8653 58727.09   4305.10   66319.90   6090.71   51146.14   6085.94   82.787  3.8199 72.648  4.3579 10.13815       5.795030  
1 1 1 -22 9   4  o 57.030  2.5493 31468.00   2800.56   37056.91   3961.21   25882.58   3959.97   61.860  3.3281 51.618  4.0038 10.24157       5.206350  
1 1 1 -22 9   5  o 72.010  2.5850 50135.57   3589.05   56247.48   5469.92   45514.95   4756.00   76.231  3.7268 68.561  3.6047 7.670204       5.184837  
1 1 1 -22 9   6  o 38.265  2.3421 14191.30   1722.49   11984.46   2431.01   16416.26   2440.97   35.041  3.6456 41.116  3.0969 -6.075191      4.783469  
1 1 1 -22 9   7  o 41.151  1.8963 16386.38   1502.97   15875.49   1816.90   17493.72   2674.92   40.480  2.3340 42.437  3.2896 -1.956341      4.033497  
1 1 1 -22 9   8  o 22.473  2.3996 4932.17    1025.31   5859.14    1456.07   4020.47    1444.03   24.430  3.1602 20.066  3.8665 4.363470       4.993708  
1 1 1 -22 9   9  o 104.451 3.3303 105455.70  6709.24   111020.30  9500.54   99919.63   9476.10   107.128 4.6029 101.609 4.8431 5.518318       6.681462  
1 1 1 -22 9   10 o 92.030  3.0949 81874.74   5492.80   85542.87   7792.11   78251.69   7744.10   94.024  4.3027 89.910  4.4740 4.113388       6.207253  
1 1 1 -22 9   11 o 105.115 3.3541 106799.40  6800.15   111325.00  9687.96   102404.20  9547.32   107.271 4.6878 102.869 4.8192 4.402306       6.723136  
1 1 1 -22 9   12 o 53.447  2.4959 27643.76   2569.11   29200.78   3655.91   26124.72   3611.04   54.882  3.4670 51.888  3.6264 2.994209       5.017090  
1 1 1 -22 9   13 o 33.714  2.3490 11028.69   1519.85   11028.69   1519.85   0.0000     0.0000    33.714  2.3490 ?       ?      0.000000       2.349015  
1 1 1 -22 9   14 o 90.057  3.0674 78404.63   5327.06   78404.63   5327.06   0.0000     0.0000    90.057  3.0674 ?       ?      0.000000       3.067420  
1 1 1 -22 9   15 o 116.867 3.5798 132004.30  8069.83   132004.30  8069.83   0.0000     0.0000    116.867 3.5798 ?       ?      0.000000       3.579783  
1 1 1 -22 9   16 o 69.093  2.7153 46167.60   3616.11   46167.60   3616.11   0.0000     0.0000    69.093  2.7153 ?       ?      0.000000       2.715347  
1 1 1 -22 9   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 9   18 o 34.585  2.3008 11600.92   1527.96   11600.92   1527.96   0.0000     0.0000    34.585  2.3008 ?       ?      0.000000       2.300759  
1 1 1 -22 9   19 o 49.607  2.0281 23801.74   1938.87   23801.74   1938.87   0.0000     0.0000    49.607  2.0281 ?       ?      0.000000       2.028125  
1 1 1 -22 9   20 o 48.094  2.4225 22391.41   2242.74   22391.41   2242.74   0.0000     0.0000    48.094  2.4225 ?       ?      0.000000       2.422478  
1 1 1 -22 9   21 o 74.380  2.6071 53485.96   3739.06   53485.96   3739.06   0.0000     0.0000    74.380  2.6071 ?       ?      0.000000       2.607060  
1 1 1 -22 10  1  o 32.893  1.6896 10475.07   1069.68   10989.07   1257.97   9133.13    2032.61   33.679  1.9424 30.554  3.5083 3.125149       4.010133  
1 1 1 -22 10  2  o 109.767 3.4512 116459.40  7306.93   112700.60  10331.70  120220.80  10335.42  107.920 4.9706 111.477 4.8121 -3.556831      6.918324  
1 1 1 -22 10  3  o 79.148  2.8889 60570.15   4408.35   60646.26   6237.36   60494.19   6231.35   79.145  4.0948 79.045  4.0960 0.9961700E-01  5.791757  
1 1 1 -22 10  4  o 28.825  2.2949 8073.88    1266.94   8659.74    1776.58   7467.60    1807.27   29.782  3.1359 27.593  3.4680 2.189793       4.675537  
1 1 1 -22 10  5  o 27.110  2.3177 7148.38    1201.80   5165.63    1701.71   9121.35    1697.50   22.794  4.0122 30.597  2.9077 -7.802887      4.955056  
1 1 1 -22 10  6  o 84.218  2.8392 68565.12   4611.10   65677.38   6774.98   71057.20   6293.74   82.361  4.2741 85.699  3.8123 -3.337364      5.727279  
1 1 1 -22 10  7  o 12.878  2.3960 1653.09    573.950   1506.59    743.202   1869.56    903.435   12.258  3.1292 13.650  3.4315 -1.391845      4.644022  
1 1 1 -22 10  8  o 15.221  2.6045 2300.32    738.101   2202.63    1054.02   2394.33    1033.93   14.814  3.6965 15.439  3.5429 -0.6254969     5.120192  
1 1 1 -22 10  9  o 41.780  2.3816 16910.23   1913.68   17907.55   2715.09   15925.63   2697.71   42.938  3.2996 40.462  3.4864 2.476276       4.800202  
1 1 1 -22 10  10 o 18.779  2.4821 3464.52    878.138   4005.36    1258.21   2950.88    1226.16   20.096  3.3606 17.145  3.8028 2.950443       5.074944  
1 1 1 -22 10  11 o 122.195 3.6801 144311.80  8674.53   151189.09  12300.87  137508.41  12234.66  125.025 5.1053 119.215 5.3276 5.810356       7.378834  
1 1 1 -22 10  12 o 13.896  2.7738 1931.16    718.285   1835.79    1023.27   2023.80    1008.51   13.590  3.7679 14.210  3.6545 -0.6196737     5.249030  
1 1 1 -22 10  13 o 78.511  2.7081 59590.34   4099.94   59590.34   4099.94   0.0000     0.0000    78.511  2.7081 ?       ?      0.000000       2.708126  
1 1 1 -22 10  14 o 97.686  3.1838 92241.52   5998.28   92241.52   5998.28   0.0000     0.0000    97.686  3.1838 ?       ?      0.000000       3.183792  
1 1 1 -22 10  15 o 45.770  2.4293 20285.30   2139.63   20285.30   2139.63   0.0000     0.0000    45.770  2.4293 ?       ?      0.000000       2.429332  
1 1 1 -22 10  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 10  17 o 105.775 3.3518 108143.30  6838.12   108143.30  6838.12   0.0000     0.0000    105.775 3.3518 ?       ?      0.000000       3.351765  
1 1 1 -22 10  18 o 23.147  2.3027 5224.63    1015.70   5224.63    1015.70   0.0000     0.0000    23.147  2.3027 ?       ?      0.000000       2.302698  
1 1 1 -22 10  19 o 59.627  2.2613 34380.18   2599.17   34380.18   2599.17   0.0000     0.0000    59.627  2.2613 ?       ?      0.000000       2.261260  
1 1 1 -22 10  20 f 49.357  2.4372 23581.01   2315.94   23581.01   2315.94   0.0000     0.0000    49.357  2.4372 ?       ?      0.000000       2.437196  
1 1 1 -22 11  1  o 91.614  3.0378 81133.42   5367.15   80203.55   7420.22   82153.71   7772.65   91.039  4.2320 92.135  4.3809 -1.095581      6.091160  
1 1 1 -22 11  2  o 77.104  2.8556 57484.42   4244.76   52038.31   5999.50   62943.27   6006.51   73.288  4.2572 80.645  3.8680 -7.357132      5.751994  
1 1 1 -22 11  3  o 17.527  2.0398 3006.37    677.534   5364.06    1262.57   2052.82    802.939   23.396  2.8533 14.313  3.0009 9.083233       4.140882  
1 1 1 -22 11  4  f 18.400  1.8221 3301.16    638.971   4177.96    780.828   1523.75    1111.73   20.707  1.9766 12.695  4.0342 8.012078       4.492406  
1 1 1 -22 11  5  o 103.218 3.3168 102980.70  6602.99   104253.60  9341.13   101709.50  9334.95   103.802 4.6717 102.523 4.7275 1.279541       6.646390  
1 1 1 -22 11  6  o 8.3304  2.6935 648.043    494.019   864.920    719.823   454.931    679.239   9.7617  3.2564 8.2085  3.1134 1.553176       4.505297  
1 1 1 -22 11  7  f 18.820  2.4195 3476.49    859.043   3403.42    1224.10   3547.39    1205.84   18.462  3.5624 18.874  3.4347 -0.4124451     4.948504  
1 1 1 -22 11  8  o 39.273  2.3558 14946.77   1778.49   15434.52   2512.16   14456.67   2518.20   39.844  3.2942 38.542  3.4186 1.302567       4.747468  
1 1 1 -22 11  9  o 48.605  2.4413 22869.71   2284.28   21771.05   3231.57   23966.86   3229.35   47.350  3.5601 49.705  3.3844 -2.355598      4.912066  
1 1 1 -22 11  10 o 51.546  2.0862 25698.07   2072.48   26075.77   2594.76   25032.53   3444.35   51.901  2.5970 50.793  3.5334 1.107956       4.385104  
1 1 1 -22 11  11 o 108.006 3.3946 112752.60  7071.85   120394.80  10030.85  105200.50  9971.61   111.564 4.6660 104.260 4.9667 7.304276       6.814667  
1 1 1 -22 11  12 o 90.468  3.0699 79120.80   5355.76   74576.42   7605.84   83590.32   7542.93   87.767  4.5024 92.946  4.2132 -5.179573      6.166206  
1 1 1 -22 11  13 f 53.540  3.5754 27803.01   3675.69   27803.01   3675.69   0.0000     0.0000    53.540  3.5754 ?       ?      0.000000       3.575402  
1 1 1 -22 11  14 o 73.321  2.7824 51986.05   3932.72   51986.05   3932.72   0.0000     0.0000    73.321  2.7824 ?       ?      0.000000       2.782407  
1 1 1 -22 11  15 o 64.511  2.6465 40252.89   3290.11   40252.89   3290.11   0.0000     0.0000    64.511  2.6465 ?       ?      0.000000       2.646488  
1 1 1 -22 11  16 f 25.663  2.2678 6408.85    1112.35   6408.85    1112.35   0.0000     0.0000    25.663  2.2678 ?       ?      0.000000       2.267771  
1 1 1 -22 11  17 o 57.487  2.5380 31972.70   2810.67   31972.70   2810.67   0.0000     0.0000    57.487  2.5380 ?       ?      0.000000       2.537965  
1 1 1 -22 11  18 o 72.530  2.7573 50869.40   3855.15   50869.40   3855.15   0.0000     0.0000    72.530  2.7573 ?       ?      0.000000       2.757331  
1 1 1 -22 11  19 o 58.903  2.5542 33564.98   2898.58   33564.98   2898.58   0.0000     0.0000    58.903  2.5542 ?       ?      0.000000       2.554192  
1 1 1 -22 12  1  o 175.459 5.1211 297523.41  17334.10  279020.69  26290.09  311753.09  23055.40  169.798 8.0402 179.559 6.6602 -9.761169      10.44046  
1 1 1 -22 12  2  o 104.390 3.3449 105333.10  6734.57   99409.73   9515.57   111277.80  9532.71   101.347 4.8761 107.251 4.6132 -5.904015      6.712475  
1 1 1 -22 12  3  f 109.501 3.4472 115894.50  7280.66   114338.80  10298.62  117448.80  10294.20  108.706 4.9184 110.180 4.8498 -1.474472      6.907321  
1 1 1 -22 12  4  o 78.869  2.8863 60144.58   4388.74   59011.96   6215.01   61271.08   6198.25   78.066  4.1372 79.555  4.0476 -1.488960      5.787892  
1 1 1 -22 12  5  o 112.714 3.5058 122792.40  7621.94   129969.80  10790.80  115646.20  10767.34  115.916 4.8309 109.318 5.1144 6.598503       7.035267  
1 1 1 -22 12  6  o 29.610  2.2911 8516.87    1299.94   9711.47    1826.23   7289.92    1850.79   31.568  3.0328 27.239  3.6068 4.328684       4.712466  
1 1 1 -22 12  7  f 58.131  2.5597 32693.44   2866.56   31690.07   4056.30   33694.47   4051.56   57.169  3.6938 58.963  3.5748 -1.794891      5.140388  
1 1 1 -22 12  8  o 78.053  2.8555 58905.80   4297.02   56166.95   6074.48   61649.04   6079.32   76.155  4.1459 79.805  3.9569 -3.650101      5.731107  
1 1 1 -22 12  9  o 110.453 3.4489 117917.00  7347.83   114884.40  10390.08  120951.10  10392.71  108.964 4.9504 111.815 4.8241 -2.851326      6.912242  
1 1 1 -22 12  10 o 38.770  2.3523 14567.59   1752.97   14715.44   2485.46   14421.25   2472.75   38.895  3.3413 38.499  3.3594 0.3952293      4.738114  
1 1 1 -22 12  11 o 62.194  2.6070 37416.25   3124.26   36724.51   4438.04   38095.86   4398.97   61.556  3.7511 62.705  3.6483 -1.149021      5.232679  
1 1 1 -22 12  12 o 38.872  1.8582 14624.28   1390.95   17353.72   2581.79   13508.06   1651.05   42.273  3.1859 37.331  2.3013 4.942055       3.930137  
1 1 1 -22 12  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 12  14 o 73.671  2.7906 52483.01   3963.12   52483.01   3963.12   0.0000     0.0000    73.671  2.7906 ?       ?      0.000000       2.790588  
1 1 1 -22 12  15 o 75.719  2.8239 55438.07   4122.16   55438.07   4122.16   0.0000     0.0000    75.719  2.8239 ?       ?      0.000000       2.823935  
1 1 1 -22 12  16 o 26.846  1.3619 6977.26    703.771   6977.26    703.771   0.0000     0.0000    26.846  1.3619 ?       ?      0.000000       1.361879  
1 1 1 -22 12  17 o 55.540  2.1839 29831.71   2337.86   29831.71   2337.86   0.0000     0.0000    55.540  2.1839 ?       ?      0.000000       2.183897  
1 1 1 -22 12  18 o 24.160  2.2907 5687.08    1056.03   5687.08    1056.03   0.0000     0.0000    24.160  2.2907 ?       ?      0.000000       2.290672  
1 1 1 -22 12  19 o 17.951  2.3694 3165.53    801.346   3165.53    801.346   0.0000     0.0000    17.951  2.3694 ?       ?      0.000000       2.369380  
1 1 1 -22 13  1  o 125.452 3.7608 152106.80  9101.26   149212.30  12844.19  155025.70  12898.23  124.193 5.3679 126.597 5.2873 -2.404053      7.534600  
1 1 1 -22 13  2  o 99.489  3.2533 95678.62   6242.27   106934.50  8816.20   84362.70   8839.66   105.145 4.3511 93.341  4.9212 11.80371       6.568913  
1 1 1 -22 13  3  o 130.152 4.0088 163724.41  10064.17  171507.91  14752.57  156948.50  13764.52  133.149 5.7508 127.367 5.6097 5.781586       8.033686  
1 1 1 -22 13  4  o 28.750  2.3316 8033.89    1283.46   7965.90    1818.31   8101.40    1811.88   28.524  3.3655 28.774  3.3215 -0.2500172     4.728519  
1 1 1 -22 13  5  o 87.532  2.9221 74065.35   4932.70   79539.51   6772.01   67878.48   7199.38   90.677  3.8761 83.724  4.4688 6.952888       5.915624  
1 1 1 -22 13  6  o 58.280  2.5710 32860.92   2886.59   30468.24   4092.79   35229.12   4071.81   56.044  3.8040 60.300  3.5118 -4.256229      5.177187  
1 1 1 -22 13  7  o 78.054  2.7018 58899.77   4066.53   58969.99   5465.76   58812.71   6086.00   78.063  3.6356 77.938  4.0574 0.1252213      5.447939  
1 1 1 -22 13  8  o 40.737  2.3712 16078.86   1857.43   16443.90   2634.42   15718.01   2619.25   41.131  3.3454 40.202  3.4057 0.9292831      4.773919  
1 1 1 -22 13  9  o 41.759  2.3789 16893.09   1910.51   17394.71   2700.51   16390.45   2703.24   42.312  3.3317 41.056  3.4410 1.256393       4.789663  
1 1 1 -22 13  10 o 16.855  2.0489 2783.72    653.258   2506.94    794.682   3360.52    1147.20   15.895  2.6844 18.368  3.3577 -2.473596      4.298817  
1 1 1 -22 13  11 o 20.923  3.3605 4333.84    1311.87   4333.84    1311.87   0.0000     0.0000    20.923  3.3605 ?       ?      0.000000       3.360468  
1 1 1 -22 13  12 o 57.690  3.5734 32260.52   3961.68   0.0000     0.0000    32260.52   3961.68   ?       ?      57.690  3.5734 0.000000       3.573406  
1 1 1 -22 13  13 o 82.504  2.9212 65810.35   4647.03   63765.27   6603.49   67816.74   6540.73   81.153  4.2281 83.706  4.0582 -2.553604      5.860500  
1 1 1 -22 13  14 o 50.639  2.4666 24819.99   2404.95   24819.99   2404.95   0.0000     0.0000    50.639  2.4666 ?       ?      0.000000       2.466594  
1 1 1 -22 13  15 o 53.042  2.4971 27226.81   2550.70   27226.81   2550.70   0.0000     0.0000    53.042  2.4971 ?       ?      0.000000       2.497081  
1 1 1 -22 13  16 o 148.230 4.2434 212336.91  12134.63  212336.91  12134.63  0.0000     0.0000    148.230 4.2434 ?       ?      0.000000       4.243353  
1 1 1 -22 13  17 o 68.426  2.7027 45281.68   3564.45   45281.68   3564.45   0.0000     0.0000    68.426  2.7027 ?       ?      0.000000       2.702682  
1 1 1 -22 13  18 o 38.239  2.3343 14171.90   1715.64   14171.90   1715.64   0.0000     0.0000    38.239  2.3343 ?       ?      0.000000       2.334340  
1 1 1 -22 14  1  o 24.917  2.3103 6046.33    1099.05   5725.21    1543.66   6376.44    1565.13   24.111  3.4102 25.491  3.2534 -1.379744      4.713193  
1 1 1 -22 14  2  o 50.453  2.4725 24638.83   2401.78   26602.76   3384.30   22646.03   3409.09   52.381  3.3633 48.288  3.6835 4.092888       4.988018  
1 1 1 -22 14  3  o 105.171 3.3626 106914.10  6820.92   115276.10  9637.14   98520.37   9655.36   109.166 4.5814 100.887 4.9710 8.278740       6.760157  
1 1 1 -22 14  4  o 65.251  2.3743 41166.79   2986.96   37311.44   4705.29   43769.14   3865.78   62.036  3.9480 67.260  2.9835 -5.224113      4.948520  
1 1 1 -22 14  5  o 42.524  2.3897 17516.08   1954.59   18007.03   2784.12   17038.92   2744.71   43.052  3.3756 41.867  3.4245 1.184574       4.808559  
1 1 1 -22 14  6  o 85.411  2.9974 70528.41   4936.54   65336.64   6993.33   75684.63   6969.36   82.139  4.4250 88.438  4.0917 -6.299187      6.026802  
1 1 1 -22 14  7  o 88.217  3.0434 75235.09   5177.15   77290.27   7339.30   73199.62   7304.00   89.365  4.2649 86.958  4.3633 2.407433       6.101459  
1 1 1 -22 14  8  o 42.355  2.3858 17377.77   1943.66   17920.42   2757.89   16842.25   2739.69   42.949  3.3515 41.622  3.4391 1.327309       4.802060  
1 1 1 -22 14  9  o 15.877  1.6767 2461.20    506.353   2245.76    778.000   2619.52    666.943   15.010  2.7864 16.328  2.1687 -1.317284      3.530918  
1 1 1 -22 14  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 14  11 o 63.974  2.6222 39585.78   3232.80   38720.21   4589.58   40438.12   4554.37   63.211  3.7769 64.610  3.6651 -1.398365      5.262868  
1 1 1 -22 14  12 o 29.289  2.2693 8333.16    1273.57   7831.90    1815.23   8819.10    1787.29   28.277  3.3917 30.059  3.1244 -1.782290      4.611391  
1 1 1 -22 14  13 o 48.196  2.4150 22485.71   2240.61   19944.59   3189.17   24962.60   3148.61   45.299  3.6771 50.742  3.2298 -5.443157      4.894203  
1 1 1 -22 14  14 o 71.098  2.7499 48884.00   3768.72   48884.00   3768.72   0.0000     0.0000    71.098  2.7499 ?       ?      0.000000       2.749947  
1 1 1 -22 14  15 o 46.707  2.4248 21121.45   2179.67   21121.45   2179.67   0.0000     0.0000    46.707  2.4248 ?       ?      0.000000       2.424779  
1 1 1 -22 14  16 o 78.673  2.7096 59836.67   4110.67   59836.67   4110.67   0.0000     0.0000    78.673  2.7096 ?       ?      0.000000       2.709599  
1 1 1 -22 14  17 o 65.121  2.6540 41017.14   3330.77   41017.14   3330.77   0.0000     0.0000    65.121  2.6540 ?       ?      0.000000       2.654014  
1 1 1 -22 15  1  o 46.610  2.4227 21034.56   2173.31   18674.36   3053.60   23457.38   3093.85   43.826  3.6407 49.179  3.2762 -5.353069      4.897820  
1 1 1 -22 15  2  o 75.722  2.6343 55433.67   3846.40   59052.07   5120.76   50748.98   5826.62   78.128  3.4021 72.375  4.1865 5.752960       5.394544  
1 1 1 -22 15  3  o 58.252  2.5696 32829.52   2883.55   31088.12   4063.75   34595.48   4092.32   56.618  3.7375 59.750  3.5627 -3.132355      5.163485  
1 1 1 -22 15  4  o 81.037  2.9227 63493.14   4566.53   64236.55   6451.55   62746.73   6464.56   81.459  4.1144 80.503  4.1723 0.9555893      5.859749  
1 1 1 -22 15  5  o 14.707  2.5646 2149.36    701.902   2145.54    992.105   2153.18    993.174   14.615  3.5505 14.641  3.5498 -0.2579021E-01 5.020669  
1 1 1 -22 15  6  o 36.984  2.3574 13261.46   1675.01   12879.52   2378.66   13637.15   2359.11   36.360  3.4279 37.436  3.2968 -1.075172      4.755971  
1 1 1 -22 15  7  o 79.734  2.7607 61462.60   4244.67   58189.87   5731.52   65437.88   6316.81   77.534  3.8397 82.225  3.9899 -4.691078      5.537408  
1 1 1 -22 15  8  o 27.212  3.3256 7256.79    1711.39   7256.79    1711.39   0.0000     0.0000    27.212  3.3256 ?       ?      0.000000       3.325613  
1 1 1 -22 15  9  o 28.576  3.2825 7989.02    1778.61   0.0000     0.0000    7989.02    1778.61   ?       ?      28.576  3.2825 0.000000       3.282463  
1 1 1 -22 15  10 o 20.596  2.3213 4148.25    907.264   3922.33    1293.05   4367.33    1273.30   19.862  3.4988 21.022  3.2403 -1.160275      4.768775  
1 1 1 -22 15  11 o 56.717  2.5235 31123.53   2757.19   32421.41   3923.10   29856.72   3875.84   57.837  3.5291 55.487  3.6370 2.350582       5.067788  
1 1 1 -22 15  12 o 71.044  2.7287 48807.80   3736.76   48541.00   5311.98   49069.16   5257.61   70.794  3.9004 71.183  3.8388 -0.3886261     5.472623  
1 1 1 -22 15  13 o 10.786  2.5835 1168.80    531.062   712.465    764.242   1594.89    738.490   9.3491  3.3437 12.601  3.0646 -3.251968      4.535620  
1 1 1 -22 15  14 o 64.159  2.6446 39815.43   3269.76   39815.43   3269.76   0.0000     0.0000    64.159  2.6446 ?       ?      0.000000       2.644604  
1 1 1 -22 15  15 o 70.751  2.7447 48407.58   3743.09   48407.58   3743.09   0.0000     0.0000    70.751  2.7447 ?       ?      0.000000       2.744700  
1 1 1 -22 15  16 o 38.772  2.3468 14568.89   1748.99   14568.89   1748.99   0.0000     0.0000    38.772  2.3468 ?       ?      0.000000       2.346799  
1 1 1 -22 16  1  o 47.296  1.7182 21627.95   1566.75   23458.77   2216.86   19800.89   2214.57   49.234  2.3382 45.212  2.5466 4.021725       3.457260  
1 1 1 -22 16  2  o 53.024  2.5020 27209.02   2554.82   29239.50   3592.74   25131.94   3633.73   54.923  3.4039 50.881  3.7238 4.042099       5.045154  
1 1 1 -22 16  3  o 85.129  2.8980 70058.59   4757.48   61046.00   6481.34   80587.49   7005.38   79.398  4.2423 91.268  3.9841 -11.87041      5.819823  
1 1 1 -22 16  4  o 58.502  2.5770 33111.38   2904.33   36709.08   4095.57   29472.04   4119.21   61.561  3.4589 55.109  3.8956 6.451496       5.209514  
1 1 1 -22 16  5  o 35.800  2.3474 12428.67   1613.94   10632.90   2278.17   14238.03   2286.77   32.984  3.6368 38.272  3.1210 -5.288498      4.792337  
1 1 1 -22 16  6  o 73.307  3.4461 52005.85   4865.01   52005.85   4865.01   0.0000     0.0000    73.307  3.4461 ?       ?      0.000000       3.446074  
1 1 1 -22 16  7  f 51.821  3.5290 26051.09   3510.65   0.0000     0.0000    26051.09   3510.65   ?       ?      51.821  3.5290 0.000000       3.528973  
1 1 1 -22 16  8  o 30.254  2.3172 8889.99    1343.55   8410.85    1906.72   9362.49    1893.48   29.313  3.4331 30.972  3.2122 -1.659077      4.701568  
1 1 1 -22 16  9  o 53.434  2.5052 27630.92   2578.04   28406.23   3666.44   26872.75   3625.69   54.124  3.5270 52.632  3.5885 1.491711       5.031600  
1 1 1 -22 16  10 o 56.199  2.5301 30558.93   2738.88   31850.67   3901.12   29303.31   3846.19   57.323  3.5412 54.968  3.6438 2.355896       5.081087  
1 1 1 -22 16  11 o 36.952  2.3196 13236.56   1646.93   12713.75   2351.25   13740.14   2307.60   36.125  3.4106 37.585  3.2099 -1.460098      4.683517  
1 1 1 -22 16  12 o 60.455  2.5707 35355.29   2994.55   39118.18   4269.90   31713.18   4200.81   63.553  3.4924 57.181  3.8261 6.372040       5.180375  
1 1 1 -22 16  13 o 32.775  2.2853 10423.19   1437.43   8937.62    2053.65   11850.02   2012.64   30.211  3.5900 34.902  3.0156 -4.690353      4.688467  
1 1 1 -22 16  14 o 8.6890  2.6052 735.196    471.637   735.196    471.637   0.0000     0.0000    8.6890  2.6052 ?       ?      0.000000       2.605160  
1 1 1 -22 16  15 o 37.817  2.3423 13862.04   1702.25   13862.04   1702.25   0.0000     0.0000    37.817  2.3423 ?       ?      0.000000       2.342327  
1 1 1 -22 17  1  o 16.355  2.4572 2640.58    752.153   2516.89    1055.29   2768.29    1072.32   15.833  3.5403 16.624  3.4531 -0.7911186     4.945434  
1 1 1 -22 17  2  o 90.061  3.0738 78410.55   5338.31   75127.44   7515.06   81754.57   7584.45   88.095  4.4315 91.915  4.2846 -3.819801      6.164048  
1 1 1 -22 17  3  o 36.204  2.3388 12708.99   1626.47   11286.25   2283.63   14173.74   2317.10   34.006  3.5286 38.181  3.1710 -4.175694      4.744056  
1 1 1 -22 17  4  o 36.373  2.3481 12828.05   1640.59   11788.09   2299.65   13905.92   2341.20   34.767  3.4714 37.811  3.2373 -3.043591      4.746674  
1 1 1 -22 17  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 17  6  o 94.497  4.4786 86420.07   8149.93   0.0000     0.0000    86420.07   8149.93   ?       ?      94.497  4.4786 0.000000       4.478590  
1 1 1 -22 17  7  o 47.347  2.4398 21703.59   2223.32   21351.81   3149.18   22053.17   3139.35   46.893  3.5027 47.666  3.4333 -0.7732315     4.904793  
1 1 1 -22 17  8  o 70.552  2.7505 48137.36   3740.40   48053.56   5307.04   48220.07   5272.59   70.436  3.9169 70.560  3.8843 -0.1241074     5.516357  
1 1 1 -22 17  9  o 39.211  2.3594 14899.99   1778.41   15967.89   2532.67   13861.29   2497.80   40.534  3.2629 37.729  3.4668 2.805092       4.760834  
1 1 1 -22 17  10 o 16.197  1.8664 2566.89    573.143   2343.88    683.805   3093.57    1050.85   15.400  2.3755 17.626  3.2052 -2.225540      3.989484  
1 1 1 -22 17  11 o 21.396  1.6693 4447.19    684.299   4418.35    802.899   4523.77    1308.22   21.300  1.9744 21.400  3.2691 -0.9989548E-01 3.819036  
1 1 1 -22 17  12 o 14.153  2.4669 1990.44    649.750   2763.95    936.020   1271.08    902.659   16.662  3.0201 11.554  3.6305 5.108027       4.722457  
1 1 1 -22 17  13 o 83.375  2.9387 67206.64   4724.42   65730.09   6731.51   68639.98   6632.27   82.396  4.2447 84.213  4.0903 -1.816475      5.894723  
1 1 1 -22 17  14 o 37.429  2.3483 13580.69   1688.90   13580.69   1688.90   0.0000     0.0000    37.429  2.3483 ?       ?      0.000000       2.348341  
1 1 1 -22 18  1  o 55.108  2.5268 29386.38   2682.03   28540.17   3764.00   30259.13   3822.59   54.246  3.6136 55.866  3.5616 -1.620094      5.073763  
1 1 1 -22 18  2  o 39.701  2.3667 15273.29   1806.34   15756.84   2534.61   14774.21   2574.98   40.262  3.2884 38.963  3.4580 1.298931       4.771939  
1 1 1 -22 18  3  o 103.528 4.6962 103706.40  9364.90   103706.40  9364.90   0.0000     0.0000    103.528 4.6962 ?       ?      0.000000       4.696230  
1 1 1 -22 18  4  o 45.457  2.4161 20008.61   2113.36   0.0000     0.0000    20008.61   2113.36   ?       ?      45.457  2.4161 0.000000       2.416079  
1 1 1 -22 18  5  o 66.211  2.4260 42388.15   3096.88   43086.68   4829.44   41900.32   4035.91   66.693  3.7649 65.796  3.1857 0.8969498      4.931848  
1 1 1 -22 18  6  o 22.935  2.3302 5131.48    1017.76   4310.69    1428.19   5978.42    1450.75   20.819  3.6870 24.687  3.1119 -3.867880      4.824743  
1 1 1 -22 18  7  o 43.296  2.3944 18155.68   1994.19   18375.38   2817.27   17935.06   2823.16   43.492  3.3807 42.961  3.4313 0.5314407      4.816959  
1 1 1 -22 18  8  o 9.3314  2.6453 861.800    498.476   644.736    694.477   1092.47    715.916   8.9028  3.1870 10.614  3.2157 -1.711178      4.527494  
1 1 1 -22 18  9  o 19.615  2.3151 3766.91    860.103   3747.32    1203.04   3787.38    1230.16   19.427  3.3261 19.525  3.3851 -0.9777451E-01 4.745745  
1 1 1 -22 18  10 o 67.542  2.4575 44108.89   3200.17   43027.97   4190.38   45621.53   4957.06   66.674  3.2643 68.634  3.7542 -1.959656      4.974886  
1 1 1 -22 18  11 o 32.483  2.2942 10239.21   1429.89   12165.85   2053.59   8426.11    1992.15   35.365  3.0362 29.321  3.5932 6.044193       4.704155  
1 1 1 -22 18  12 o 49.086  2.4363 23323.12   2302.28   23324.54   3299.83   23321.77   3213.70   49.023  3.5087 49.026  3.4156 -0.3646851E-02 4.896680  
1 1 1 -22 19  1  o 68.816  2.7257 45798.83   3615.20   43704.58   5065.05   47973.71   5161.64   67.162  3.9221 70.383  3.8117 -3.220573      5.469194  
1 1 1 -22 19  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -22 19  3  o 141.463 4.2648 193411.50  11637.99  203684.09  15749.08  181054.00  17273.57  145.128 5.6299 136.775 6.5586 8.353683       8.643565  
1 1 1 -22 19  4  o 96.481  3.1976 89982.34   5949.69   90338.84   8377.23   89619.51   8451.52   96.620  4.5019 96.231  4.5607 0.3890381      6.408368  
1 1 1 -22 19  5  o 49.877  2.0255 24061.31   1947.00   22802.24   3296.33   24735.91   2412.87   48.465  3.5464 50.552  2.4791 -2.087368      4.326983  
1 1 1 -22 19  6  o 67.690  2.7023 44314.21   3525.50   45247.49   4970.10   43369.04   5001.66   68.349  3.7800 66.905  3.8878 1.444412       5.422497  
1 1 1 -22 19  7  o 40.574  2.3681 15950.17   1847.45   16864.04   2606.67   15027.81   2618.76   41.663  3.2658 39.296  3.4870 2.367344       4.777487  
1 1 1 -22 19  8  o 57.722  2.5563 32235.54   2842.56   33021.38   4018.60   31448.62   4021.37   58.369  3.5823 56.951  3.6760 1.418301       5.132795  
1 1 1 -22 19  9  o 42.471  2.3791 17471.85   1943.52   16026.19   2754.17   18905.79   2742.97   40.585  3.5497 44.130  3.2412 -3.545002      4.806812  
1 1 1 -22 19  10 o 65.221  2.6545 41143.32   3336.55   42414.34   4745.19   39900.41   4692.44   66.171  3.7283 64.169  3.8036 2.001793       5.326152  
1 1 1 -22 19  11 o 10.883  2.5730 1189.84    532.190   1876.33    768.379   556.872    737.813   13.674  2.9930 8.7538  3.2608 4.920293       4.426153  
1 1 1 -22 20  1  f 29.495  3.4594 8516.01    1933.11   0.0000     0.0000    8516.01    1933.11   ?       ?      29.495  3.4594 0.000000       3.459382  
1 1 1 -22 20  2  o 36.100  2.3627 12637.85   1638.18   14812.83   2290.97   10362.22   2343.38   39.047  3.0626 32.538  3.8008 6.509441       4.881164  
1 1 1 -22 20  3  o 80.874  2.7962 63232.10   4360.74   68764.01   6449.33   58572.85   5918.81   84.294  3.9729 77.784  3.9531 6.510811       5.604592  
1 1 1 -22 20  4  o 45.556  2.4213 20096.61   2122.60   20110.40   2987.02   20082.55   3016.82   45.508  3.4239 45.473  3.4613 0.3452301E-01  4.868640  
1 1 1 -22 20  5  o 28.296  2.3186 7783.40    1255.94   6697.79    1762.94   8902.23    1789.70   26.092  3.5941 30.203  3.1128 -4.111731      4.754688  
1 1 1 -22 20  6  o 85.901  3.0007 71338.05   4970.36   71709.87   7007.75   70961.65   7050.73   86.073  4.2288 85.619  4.2777 0.4537430      6.015095  
1 1 1 -22 20  7  o 32.160  2.3106 10038.41   1425.48   9784.00    2005.52   10298.17   2026.51   31.657  3.3302 32.493  3.2741 -0.8358307     4.670119  
1 1 1 -22 20  8  o 73.022  2.7794 51562.84   3912.45   52355.27   5526.76   50766.82   5539.34   73.531  3.9060 72.400  3.9771 1.131104       5.574407  
1 1 1 -22 20  9  o 27.606  2.2868 7409.30    1208.22   7318.39    1713.60   7499.18    1703.79   27.330  3.3143 27.678  3.2493 -0.3480625     4.641432  
1 1 1 -22 21  1  o 86.546  3.0142 72413.21   5030.25   64967.37   7055.10   80112.34   7174.10   81.903  4.4774 90.994  4.0930 -9.090630      6.066292  
1 1 1 -22 21  2  o 31.395  2.3501 9570.88    1414.52   11483.30   1976.66   7563.57    2025.10   34.354  3.0098 27.717  3.8902 6.636477       4.918587  
1 1 1 -22 21  3  o 60.220  2.6088 35083.16   3026.78   39363.32   4242.15   30644.64   4319.92   63.754  3.4584 56.192  4.0071 7.561890       5.293153  
1 1 1 -22 21  4  o 24.950  2.3458 6063.96    1117.04   6369.21    1564.48   5746.50    1595.44   25.476  3.2540 24.141  3.5262 1.335217       4.798178  
1 1 1 -22 21  5  o 34.072  2.3360 11262.74   1527.83   10418.82   2145.94   12130.23   2175.72   32.666  3.4539 35.296  3.2276 -2.630123      4.727234  
1 1 1 -22 21  6  o 15.737  2.5166 2451.35    739.084   2896.49    1048.85   2012.32    1041.63   17.029  3.3086 14.184  3.7472 2.844256       4.998806  
1 1 1 -22 21  7  o 61.998  2.6155 37181.58   3124.56   37281.18   4406.28   37080.84   4431.42   62.026  3.6952 61.857  3.7269 0.1693764      5.248253  
1 1 1 -22 22  1  o 51.069  2.5019 25243.65   2460.01   26769.99   3432.16   23631.07   3527.78   52.543  3.4006 49.329  3.7308 3.214081       5.048074  
1 1 1 -22 22  2  o 29.180  2.3519 8275.38    1314.13   9274.03    1836.04   7226.40    1881.74   30.833  3.1266 27.107  3.6903 3.725395       4.836723  
1 1 1 -22 22  3  o 9.0780  2.7410 800.283    520.751   931.173    720.368   657.012    753.667   10.008  3.2539 9.1327  3.3134 0.8751450      4.643974  
1 1 1 -22 22  4  o 52.519  2.1545 26679.01   2180.54   24948.26   2711.19   29849.23   3669.33   50.754  2.7766 55.492  3.4409 -4.738262      4.421432  
1 1 1 -21 -10 10 o 13.156  3.1458 1738.79    788.419   1738.79    788.419   0.0000     0.0000    13.156  3.1458 ?       ?      0.000000       3.145774  
1 1 1 -21 -10 11 o 9.7682  3.1917 883.401    692.685   883.401    692.685   0.0000     0.0000    9.7682  3.1917 ?       ?      0.000000       3.191727  
1 1 1 -21 -10 12 o 34.147  2.4609 11317.65   1611.96   11317.65   1611.96   0.0000     0.0000    34.147  2.4609 ?       ?      0.000000       2.460900  
1 1 1 -21 -10 13 o 33.204  2.4642 10704.55   1568.88   10704.55   1568.88   0.0000     0.0000    33.204  2.4642 ?       ?      0.000000       2.464190  
1 1 1 -21 -10 14 f 20.471  2.7205 4117.62    1048.89   4117.62    1048.89   0.0000     0.0000    20.471  2.7205 ?       ?      0.000000       2.720475  
1 1 1 -21 -10 15 o 6.8298  2.8209 117.233    604.221   117.233    604.221   0.0000     0.0000    6.8298  2.8209 ?       ?      0.000000       2.820942  
1 1 1 -21 -10 16 o 22.684  2.6730 5037.69    1148.52   5037.69    1148.52   0.0000     0.0000    22.684  2.6730 ?       ?      0.000000       2.672987  
1 1 1 -21 -10 17 f 7.7136  3.0681 289.148    684.400   289.148    684.400   0.0000     0.0000    7.7136  3.0681 ?       ?      0.000000       3.068127  
1 1 1 -21 -9  6  o 26.828  2.5734 7014.05    1317.00   7014.05    1317.00   0.0000     0.0000    26.828  2.5734 ?       ?      0.000000       2.573437  
1 1 1 -21 -9  7  o 34.317  2.4613 11429.95   1620.33   11429.95   1620.33   0.0000     0.0000    34.317  2.4613 ?       ?      0.000000       2.461274  
1 1 1 -21 -9  8  o 40.198  2.4436 15660.90   1888.05   15660.90   1888.05   0.0000     0.0000    40.198  2.4436 ?       ?      0.000000       2.443614  
1 1 1 -21 -9  9  o 8.6369  3.0476 625.013    632.936   625.013    632.936   0.0000     0.0000    8.6369  3.0476 ?       ?      0.000000       3.047560  
1 1 1 -21 -9  10 o 26.863  2.4805 7027.18    1272.29   7027.18    1272.29   0.0000     0.0000    26.863  2.4805 ?       ?      0.000000       2.480501  
1 1 1 -21 -9  11 o 8.2265  3.0252 513.243    631.399   513.243    631.399   0.0000     0.0000    8.2265  3.0252 ?       ?      0.000000       3.025215  
1 1 1 -21 -9  12 o 37.517  2.4513 13648.98   1766.29   13648.98   1766.29   0.0000     0.0000    37.517  2.4513 ?       ?      0.000000       2.451275  
1 1 1 -21 -9  13 o 12.893  3.2206 1668.45    799.514   1668.45    799.514   0.0000     0.0000    12.893  3.2206 ?       ?      0.000000       3.220646  
1 1 1 -21 -9  14 o 18.283  2.6467 3294.80    907.357   3294.80    907.357   0.0000     0.0000    18.283  2.6467 ?       ?      0.000000       2.646736  
1 1 1 -21 -9  15 o 10.313  3.0349 1042.49    644.845   1042.49    644.845   0.0000     0.0000    10.313  3.0349 ?       ?      0.000000       3.034876  
1 1 1 -21 -9  16 o 4.7928  2.2523 -576.0405  531.972   -576.0405  531.972   0.0000     0.0000    4.7928  2.2523 ?       ?      0.000000       2.252315  
1 1 1 -21 -9  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 -9  18 o 13.715  3.2852 1889.61    858.680   1889.61    858.680   0.0000     0.0000    13.715  3.2852 ?       ?      0.000000       3.285249  
1 1 1 -21 -9  19 o 17.504  2.7860 3032.00    910.221   3032.00    910.221   0.0000     0.0000    17.504  2.7860 ?       ?      0.000000       2.785959  
1 1 1 -21 -8  4  o 37.562  2.4825 13683.13   1790.68   13683.13   1790.68   0.0000     0.0000    37.562  2.4825 ?       ?      0.000000       2.482472  
1 1 1 -21 -8  5  o 25.675  2.6724 6434.52    1305.74   6434.52    1305.74   0.0000     0.0000    25.675  2.6724 ?       ?      0.000000       2.672421  
1 1 1 -21 -8  6  o 53.506  2.5848 27708.45   2662.96   27708.45   2662.96   0.0000     0.0000    53.506  2.5848 ?       ?      0.000000       2.584770  
1 1 1 -21 -8  7  o 20.563  2.7950 4158.04    1081.23   4158.04    1081.23   0.0000     0.0000    20.563  2.7950 ?       ?      0.000000       2.795032  
1 1 1 -21 -8  8  o 64.662  3.8441 40515.73   4778.62   40515.73   4778.62   0.0000     0.0000    64.662  3.8441 ?       ?      0.000000       3.844075  
1 1 1 -21 -8  9  o 16.395  2.9484 2675.18    899.201   2675.18    899.201   0.0000     0.0000    16.395  2.9484 ?       ?      0.000000       2.948352  
1 1 1 -21 -8  10 o 19.051  2.7180 3575.34    971.653   3575.34    971.653   0.0000     0.0000    19.051  2.7180 ?       ?      0.000000       2.717994  
1 1 1 -21 -8  11 o 27.192  2.4841 7199.45    1290.12   7199.45    1290.12   0.0000     0.0000    27.192  2.4841 ?       ?      0.000000       2.484134  
1 1 1 -21 -8  12 o 26.318  2.4978 6748.50    1254.32   6748.50    1254.32   0.0000     0.0000    26.318  2.4978 ?       ?      0.000000       2.497778  
1 1 1 -21 -8  13 o 18.033  2.8293 3216.19    952.955   3216.19    952.955   0.0000     0.0000    18.033  2.8293 ?       ?      0.000000       2.829334  
1 1 1 -21 -8  14 o 11.025  3.2510 1190.44    739.300   1190.44    739.300   0.0000     0.0000    11.025  3.2510 ?       ?      0.000000       3.250978  
1 1 1 -21 -8  15 o 18.081  2.8475 3233.64    961.432   3233.64    961.432   0.0000     0.0000    18.081  2.8475 ?       ?      0.000000       2.847507  
1 1 1 -21 -8  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 -8  17 o 29.583  2.3958 8505.79    1357.05   8505.79    1357.05   0.0000     0.0000    29.583  2.3958 ?       ?      0.000000       2.395838  
1 1 1 -21 -8  18 o 20.959  2.6072 4307.39    1032.58   4307.39    1032.58   0.0000     0.0000    20.959  2.6072 ?       ?      0.000000       2.607236  
1 1 1 -21 -8  19 o 28.565  2.4446 7936.88    1335.61   7936.88    1335.61   0.0000     0.0000    28.565  2.4446 ?       ?      0.000000       2.444550  
1 1 1 -21 -8  20 o 48.604  2.4842 22870.72   2324.07   22870.72   2324.07   0.0000     0.0000    48.604  2.4842 ?       ?      0.000000       2.484211  
1 1 1 -21 -8  21 o 16.448  3.7427 2717.04    1161.98   2717.04    1161.98   0.0000     0.0000    16.448  3.7427 ?       ?      0.000000       3.742693  
1 1 1 -21 -7  2  o 8.7351  3.0488 651.834    632.291   651.834    632.291   0.0000     0.0000    8.7351  3.0488 ?       ?      0.000000       3.048790  
1 1 1 -21 -7  3  o 41.492  2.4413 16681.29   1947.54   16681.29   1947.54   0.0000     0.0000    41.492  2.4413 ?       ?      0.000000       2.441268  
1 1 1 -21 -7  4  o 7.6129  2.9754 328.418    633.636   328.418    633.636   0.0000     0.0000    7.6129  2.9754 ?       ?      0.000000       2.975384  
1 1 1 -21 -7  5  o 25.434  2.5597 6309.62    1240.18   6309.62    1240.18   0.0000     0.0000    25.434  2.5597 ?       ?      0.000000       2.559654  
1 1 1 -21 -7  6  f 36.511  2.4488 12930.01   1716.67   12930.01   1716.67   0.0000     0.0000    36.511  2.4488 ?       ?      0.000000       2.448782  
1 1 1 -21 -7  7  o 45.027  3.5996 19702.44   3104.10   19702.44   3104.10   0.0000     0.0000    45.027  3.5996 ?       ?      0.000000       3.599631  
1 1 1 -21 -7  8  o 31.953  2.5218 9920.03    1543.54   9920.03    1543.54   0.0000     0.0000    31.953  2.5218 ?       ?      0.000000       2.521819  
1 1 1 -21 -7  9  o 39.487  2.4861 15115.29   1886.22   15115.29   1886.22   0.0000     0.0000    39.487  2.4861 ?       ?      0.000000       2.486127  
1 1 1 -21 -7  10 o 19.466  2.8899 3738.72    1053.46   3738.72    1053.46   0.0000     0.0000    19.466  2.8899 ?       ?      0.000000       2.889892  
1 1 1 -21 -7  11 o 38.472  2.0027 14330.71   1482.83   14330.71   1482.83   0.0000     0.0000    38.472  2.0027 ?       ?      0.000000       2.002683  
1 1 1 -21 -7  12 o 43.566  2.4616 18385.36   2062.62   18385.36   2062.62   0.0000     0.0000    43.566  2.4616 ?       ?      0.000000       2.461588  
1 1 1 -21 -7  13 o 46.540  2.4795 20974.08   2220.52   20974.08   2220.52   0.0000     0.0000    46.540  2.4795 ?       ?      0.000000       2.479524  
1 1 1 -21 -7  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 -7  15 o 7.9458  3.0543 398.279    659.352   398.279    659.352   0.0000     0.0000    7.9458  3.0543 ?       ?      0.000000       3.054307  
1 1 1 -21 -7  16 o 28.803  2.4662 8069.29    1358.63   8069.29    1358.63   0.0000     0.0000    28.803  2.4662 ?       ?      0.000000       2.466241  
1 1 1 -21 -7  17 o 45.449  2.4743 20004.79   2163.54   20004.79   2163.54   0.0000     0.0000    45.449  2.4743 ?       ?      0.000000       2.474302  
1 1 1 -21 -7  18 o 16.525  2.9530 2716.81    907.780   2716.81    907.780   0.0000     0.0000    16.525  2.9530 ?       ?      0.000000       2.952967  
1 1 1 -21 -7  19 o 51.764  2.5089 25934.74   2500.67   25934.74   2500.67   0.0000     0.0000    51.764  2.5089 ?       ?      0.000000       2.508943  
1 1 1 -21 -7  20 o 32.555  2.4182 10290.31   1509.47   10290.31   1509.47   0.0000     0.0000    32.555  2.4182 ?       ?      0.000000       2.418179  
1 1 1 -21 -7  21 o 22.843  2.5517 5101.59    1106.50   5101.59    1106.50   0.0000     0.0000    22.843  2.5517 ?       ?      0.000000       2.551718  
1 1 1 -21 -7  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 -6  1  o 27.877  2.4614 7562.68    1311.55   7562.68    1311.55   0.0000     0.0000    27.877  2.4614 ?       ?      0.000000       2.461403  
1 1 1 -21 -6  2  o 36.872  2.4346 13185.40   1723.96   13185.40   1723.96   0.0000     0.0000    36.872  2.4346 ?       ?      0.000000       2.434621  
1 1 1 -21 -6  3  o 36.368  2.4416 12828.74   1704.87   12828.74   1704.87   0.0000     0.0000    36.368  2.4416 ?       ?      0.000000       2.441574  
1 1 1 -21 -6  4  f 40.554  2.4706 15939.71   1925.77   15939.71   1925.77   0.0000     0.0000    40.554  2.4706 ?       ?      0.000000       2.470616  
1 1 1 -21 -6  5  o 22.845  2.3818 5094.13    1035.41   5094.13    1035.41   0.0000     0.0000    22.845  2.3818 ?       ?      0.000000       2.381842  
1 1 1 -21 -6  6  o 29.815  2.4168 8639.82    1379.65   8639.82    1379.65   0.0000     0.0000    29.815  2.4168 ?       ?      0.000000       2.416819  
1 1 1 -21 -6  7  o 73.834  2.8088 52715.14   3997.74   52715.14   3997.74   0.0000     0.0000    73.834  2.8088 ?       ?      0.000000       2.808816  
1 1 1 -21 -6  8  f 84.312  2.9841 68725.88   4851.17   68725.88   4851.17   0.0000     0.0000    84.312  2.9841 ?       ?      0.000000       2.984105  
1 1 1 -21 -6  9  o 78.413  2.8964 59451.57   4378.45   59451.57   4378.45   0.0000     0.0000    78.413  2.8964 ?       ?      0.000000       2.896353  
1 1 1 -21 -6  10 o 33.705  2.4942 11029.61   1612.04   11029.61   1612.04   0.0000     0.0000    33.705  2.4942 ?       ?      0.000000       2.494244  
1 1 1 -21 -6  11 o 27.453  2.6052 7343.25    1364.71   7343.25    1364.71   0.0000     0.0000    27.453  2.6052 ?       ?      0.000000       2.605201  
1 1 1 -21 -6  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 -6  13 o 50.746  2.5110 24927.07   2453.19   24927.07   2453.19   0.0000     0.0000    50.746  2.5110 ?       ?      0.000000       2.511002  
1 1 1 -21 -6  14 o 36.714  2.3852 13070.15   1681.96   13070.15   1681.96   0.0000     0.0000    36.714  2.3852 ?       ?      0.000000       2.385159  
1 1 1 -21 -6  15 o 36.673  2.3851 13041.39   1680.01   13041.39   1680.01   0.0000     0.0000    36.673  2.3851 ?       ?      0.000000       2.385056  
1 1 1 -21 -6  16 o 43.703  2.4395 18499.83   2050.78   18499.83   2050.78   0.0000     0.0000    43.703  2.4395 ?       ?      0.000000       2.439544  
1 1 1 -21 -6  17 o 5.9398  2.6690 -319.4717  638.743   -319.4717  638.743   0.0000     0.0000    5.9398  2.6690 ?       ?      0.000000       2.668951  
1 1 1 -21 -6  18 o 5.9910  2.5951 -86.4934   553.460   -86.4934   553.460   0.0000     0.0000    5.9910  2.5951 ?       ?      0.000000       2.595088  
1 1 1 -21 -6  19 f 38.611  2.0413 14435.22   1516.71   14435.22   1516.71   0.0000     0.0000    38.611  2.0413 ?       ?      0.000000       2.041336  
1 1 1 -21 -6  20 o 38.587  2.4151 14433.63   1790.68   14433.63   1790.68   0.0000     0.0000    38.587  2.4151 ?       ?      0.000000       2.415078  
1 1 1 -21 -6  21 o 34.356  2.4124 11453.60   1590.40   11453.60   1590.40   0.0000     0.0000    34.356  2.4124 ?       ?      0.000000       2.412366  
1 1 1 -21 -6  22 o 40.692  2.4173 16045.67   1891.13   16045.67   1891.13   0.0000     0.0000    40.692  2.4173 ?       ?      0.000000       2.417347  
1 1 1 -21 -6  23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 -5  1  o 78.931  2.9002 60239.30   4413.35   60239.30   4413.35   0.0000     0.0000    78.931  2.9002 ?       ?      0.000000       2.900215  
1 1 1 -21 -5  2  o 33.363  2.4291 10805.05   1554.40   10805.05   1554.40   0.0000     0.0000    33.363  2.4291 ?       ?      0.000000       2.429147  
1 1 1 -21 -5  3  f 42.963  2.4647 17881.70   2036.38   17881.70   2036.38   0.0000     0.0000    42.963  2.4647 ?       ?      0.000000       2.464699  
1 1 1 -21 -5  4  o 48.165  2.5156 22461.99   2331.83   22461.99   2331.83   0.0000     0.0000    48.165  2.5156 ?       ?      0.000000       2.515606  
1 1 1 -21 -5  5  o 42.693  2.4635 17659.02   2022.52   17659.02   2022.52   0.0000     0.0000    42.693  2.4635 ?       ?      0.000000       2.463484  
1 1 1 -21 -5  6  o 63.886  2.6662 39478.57   3282.22   39478.57   3282.22   0.0000     0.0000    63.886  2.6662 ?       ?      0.000000       2.666183  
1 1 1 -21 -5  7  o 8.7383  3.0215 662.164    620.299   662.164    620.299   0.0000     0.0000    8.7383  3.0215 ?       ?      0.000000       3.021461  
1 1 1 -21 -5  8  o 132.904 3.9156 170706.41  10039.07  170706.41  10039.07  0.0000     0.0000    132.904 3.9156 ?       ?      0.000000       3.915622  
1 1 1 -21 -5  9  o 38.178  2.4370 14131.80   1787.43   14131.80   1787.43   0.0000     0.0000    38.178  2.4370 ?       ?      0.000000       2.437012  
1 1 1 -21 -5  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 -5  11 o 20.773  2.8474 4244.84    1112.28   4244.84    1112.28   0.0000     0.0000    20.773  2.8474 ?       ?      0.000000       2.847395  
1 1 1 -21 -5  12 o 56.896  2.2375 31306.30   2453.74   31306.30   2453.74   0.0000     0.0000    56.896  2.2375 ?       ?      0.000000       2.237516  
1 1 1 -21 -5  13 o 15.289  2.5969 2320.06    739.352   2320.06    739.352   0.0000     0.0000    15.289  2.5969 ?       ?      0.000000       2.596870  
1 1 1 -21 -5  14 o 50.613  2.4831 24795.13   2419.68   24795.13   2419.68   0.0000     0.0000    50.613  2.4831 ?       ?      0.000000       2.483104  
1 1 1 -21 -5  15 o 25.239  1.6896 6178.38    818.774   6178.38    818.774   0.0000     0.0000    25.239  1.6896 ?       ?      0.000000       1.689570  
1 1 1 -21 -5  16 o 24.256  2.4455 5739.04    1129.94   5739.04    1129.94   0.0000     0.0000    24.256  2.4455 ?       ?      0.000000       2.445493  
1 1 1 -21 -5  17 o 28.805  2.1157 8055.28    1168.74   8055.28    1168.74   0.0000     0.0000    28.805  2.1157 ?       ?      0.000000       2.115705  
1 1 1 -21 -5  18 o 13.304  3.0977 1778.04    780.939   1778.04    780.939   0.0000     0.0000    13.304  3.0977 ?       ?      0.000000       3.097672  
1 1 1 -21 -5  19 o 33.618  2.4308 10969.77   1567.47   10969.77   1567.47   0.0000     0.0000    33.618  2.4308 ?       ?      0.000000       2.430776  
1 1 1 -21 -5  20 o 52.874  2.5212 27056.63   2567.05   27056.63   2567.05   0.0000     0.0000    52.874  2.5212 ?       ?      0.000000       2.521234  
1 1 1 -21 -5  21 o 59.635  2.5911 34405.13   2977.01   34405.13   2977.01   0.0000     0.0000    59.635  2.5911 ?       ?      0.000000       2.591115  
1 1 1 -21 -5  22 o 45.261  2.4148 19837.33   2103.07   19837.33   2103.07   0.0000     0.0000    45.261  2.4148 ?       ?      0.000000       2.414765  
1 1 1 -21 -5  23 f 18.895  3.9624 3577.66    1399.65   3577.66    1399.65   0.0000     0.0000    18.895  3.9624 ?       ?      0.000000       3.962430  
1 1 1 -21 -4  1  o 31.347  2.4264 9545.52    1457.49   9269.28    2050.84   9827.42    2071.72   30.783  3.5125 31.716  3.4372 -0.9331818     4.914508  
1 1 1 -21 -4  2  o 55.812  2.2476 30127.26   2417.58   29075.63   3073.44   31833.95   3915.36   54.796  2.9148 57.307  3.5553 -2.511185      4.597409  
1 1 1 -21 -4  3  o 37.538  2.4120 13662.52   1739.28   13662.52   1739.28   0.0000     0.0000    37.538  2.4120 ?       ?      0.000000       2.411976  
1 1 1 -21 -4  4  f 49.064  2.5183 23305.96   2378.17   23305.96   2378.17   0.0000     0.0000    49.064  2.5183 ?       ?      0.000000       2.518298  
1 1 1 -21 -4  5  o 78.086  2.8845 58957.81   4342.35   58957.81   4342.35   0.0000     0.0000    78.086  2.8845 ?       ?      0.000000       2.884478  
1 1 1 -21 -4  6  o 11.981  3.1267 1437.14    731.000   1437.14    731.000   0.0000     0.0000    11.981  3.1267 ?       ?      0.000000       3.126705  
1 1 1 -21 -4  7  o 62.879  2.6484 38245.49   3208.78   38245.49   3208.78   0.0000     0.0000    62.879  2.6484 ?       ?      0.000000       2.648368  
1 1 1 -21 -4  8  o 19.469  2.3727 3714.35    873.689   3714.35    873.689   0.0000     0.0000    19.469  2.3727 ?       ?      0.000000       2.372669  
1 1 1 -21 -4  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 -4  10 o 84.256  2.9657 68634.27   4818.19   68634.27   4818.19   0.0000     0.0000    84.256  2.9657 ?       ?      0.000000       2.965722  
1 1 1 -21 -4  11 o 77.028  2.7032 57362.24   4015.02   57362.24   4015.02   0.0000     0.0000    77.028  2.7032 ?       ?      0.000000       2.703250  
1 1 1 -21 -4  12 o 58.854  2.5814 33510.75   2926.85   33510.75   2926.85   0.0000     0.0000    58.854  2.5814 ?       ?      0.000000       2.581390  
1 1 1 -21 -4  13 o 34.834  2.3788 11771.57   1590.68   11771.57   1590.68   0.0000     0.0000    34.834  2.3788 ?       ?      0.000000       2.378808  
1 1 1 -21 -4  14 o 48.185  2.4557 22477.62   2277.63   22477.62   2277.63   0.0000     0.0000    48.185  2.4557 ?       ?      0.000000       2.455703  
1 1 1 -21 -4  15 o 15.096  2.8091 2271.81    788.835   2271.81    788.835   0.0000     0.0000    15.096  2.8091 ?       ?      0.000000       2.809095  
1 1 1 -21 -4  16 o 17.968  2.6499 3184.68    891.956   3184.68    891.956   0.0000     0.0000    17.968  2.6499 ?       ?      0.000000       2.649915  
1 1 1 -21 -4  17 o 28.125  2.4003 7693.96    1291.30   7693.96    1291.30   0.0000     0.0000    28.125  2.4003 ?       ?      0.000000       2.400285  
1 1 1 -21 -4  18 o 16.238  2.9602 2625.80    894.084   2625.80    894.084   0.0000     0.0000    16.238  2.9602 ?       ?      0.000000       2.960192  
1 1 1 -21 -4  19 o 50.923  2.5032 25100.48   2454.24   25100.48   2454.24   0.0000     0.0000    50.923  2.5032 ?       ?      0.000000       2.503244  
1 1 1 -21 -4  20 o 60.080  2.6030 34920.05   3013.03   34920.05   3013.03   0.0000     0.0000    60.080  2.6030 ?       ?      0.000000       2.603007  
1 1 1 -21 -4  21 f 20.409  2.6596 4090.04    1023.34   4090.04    1023.34   0.0000     0.0000    20.409  2.6596 ?       ?      0.000000       2.659636  
1 1 1 -21 -4  22 o 27.634  2.4356 7430.82    1286.52   7430.82    1286.52   0.0000     0.0000    27.634  2.4356 ?       ?      0.000000       2.435624  
1 1 1 -21 -4  23 o 46.079  2.4418 20559.98   2165.20   20559.98   2165.20   0.0000     0.0000    46.079  2.4418 ?       ?      0.000000       2.441845  
1 1 1 -21 -4  24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 -3  1  o 24.094  2.5207 5666.89    1155.58   5723.56    1612.61   5607.08    1656.74   24.085  3.5754 23.812  3.7246 0.2724819      5.162945  
1 1 1 -21 -3  2  o 10.832  3.1966 1148.96    714.550   1274.52    979.253   1005.98    1045.00   11.696  3.7931 11.023  3.9134 0.6731234      5.449962  
1 1 1 -21 -3  3  o 32.446  2.4437 10222.74   1519.93   10502.98   2151.37   9943.46    2147.66   32.800  3.4479 31.893  3.5468 0.9063625      4.946458  
1 1 1 -21 -3  4  o 77.733  4.0823 58507.31   6106.83   58507.31   6106.83   0.0000     0.0000    77.733  4.0823 ?       ?      0.000000       4.082291  
1 1 1 -21 -3  5  o 22.676  2.5949 5030.26    1115.92   5030.26    1115.92   0.0000     0.0000    22.676  2.5949 ?       ?      0.000000       2.594870  
1 1 1 -21 -3  6  o 36.619  2.4156 13004.74   1698.78   13004.74   1698.78   0.0000     0.0000    36.619  2.4156 ?       ?      0.000000       2.415641  
1 1 1 -21 -3  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 -3  8  o 20.766  2.6205 4230.37    1027.58   4230.37    1027.58   0.0000     0.0000    20.766  2.6205 ?       ?      0.000000       2.620501  
1 1 1 -21 -3  9  o 37.592  2.3791 13700.17   1718.34   13700.17   1718.34   0.0000     0.0000    37.592  2.3791 ?       ?      0.000000       2.379133  
1 1 1 -21 -3  10 o 147.601 4.2223 210540.59  12023.24  210540.59  12023.24  0.0000     0.0000    147.601 4.2223 ?       ?      0.000000       4.222287  
1 1 1 -21 -3  11 o 55.569  2.5360 29878.97   2714.35   29878.97   2714.35   0.0000     0.0000    55.569  2.5360 ?       ?      0.000000       2.536008  
1 1 1 -21 -3  12 o 37.466  1.9359 13590.40   1395.93   13590.40   1395.93   0.0000     0.0000    37.466  1.9359 ?       ?      0.000000       1.935850  
1 1 1 -21 -3  13 o 53.690  2.5132 27895.69   2598.60   27895.69   2598.60   0.0000     0.0000    53.690  2.5132 ?       ?      0.000000       2.513173  
1 1 1 -21 -3  14 o 26.175  1.6963 6643.27    852.826   6643.27    852.826   0.0000     0.0000    26.175  1.6963 ?       ?      0.000000       1.696271  
1 1 1 -21 -3  15 o 36.212  2.3750 12716.57   1651.72   12716.57   1651.72   0.0000     0.0000    36.212  2.3750 ?       ?      0.000000       2.374971  
1 1 1 -21 -3  16 o 30.808  1.8925 9199.38    1120.56   9199.38    1120.56   0.0000     0.0000    30.808  1.8925 ?       ?      0.000000       1.892545  
1 1 1 -21 -3  17 o 44.609  2.0284 19255.17   1742.87   19255.17   1742.87   0.0000     0.0000    44.609  2.0284 ?       ?      0.000000       2.028370  
1 1 1 -21 -3  18 o 38.485  2.4034 14356.94   1777.32   14356.94   1777.32   0.0000     0.0000    38.485  2.4034 ?       ?      0.000000       2.403383  
1 1 1 -21 -3  19 o 49.898  2.4906 24101.81   2392.41   24101.81   2392.41   0.0000     0.0000    49.898  2.4906 ?       ?      0.000000       2.490551  
1 1 1 -21 -3  20 o 69.057  2.7240 46120.27   3625.75   46120.27   3625.75   0.0000     0.0000    69.057  2.7240 ?       ?      0.000000       2.724037  
1 1 1 -21 -3  21 o 21.264  2.6400 4433.12    1060.82   4433.12    1060.82   0.0000     0.0000    21.264  2.6400 ?       ?      0.000000       2.639977  
1 1 1 -21 -3  22 o 20.714  2.3240 4195.19    913.656   4195.19    913.656   0.0000     0.0000    20.714  2.3240 ?       ?      0.000000       2.324017  
1 1 1 -21 -3  23 o 40.200  1.9765 15642.05   1529.77   15642.05   1529.77   0.0000     0.0000    40.200  1.9765 ?       ?      0.000000       1.976542  
1 1 1 -21 -3  24 o 12.582  4.0025 1495.93    1094.10   1495.93    1094.10   0.0000     0.0000    12.582  4.0025 ?       ?      0.000000       4.002533  
1 1 1 -21 -2  1  o 42.020  2.4282 17106.21   1962.05   15642.47   2772.24   18575.27   2777.27   40.086  3.6200 43.735  3.3129 -3.648952      4.907116  
1 1 1 -21 -2  2  o 22.204  2.5636 4824.09    1079.14   5814.05    1514.22   3802.34    1538.33   24.314  3.3106 19.469  4.2139 4.845587       5.358879  
1 1 1 -21 -2  3  o 20.022  2.4861 3930.45    940.651   5302.73    1480.58   3001.63    1218.08   23.187  3.4080 17.297  3.7544 5.890034       5.070503  
1 1 1 -21 -2  4  o 69.907  2.7513 47261.50   3707.05   46988.80   5254.02   47531.83   5231.18   69.648  3.9220 70.053  3.8819 -0.4047928     5.518286  
1 1 1 -21 -2  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 -2  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 -2  7  o 47.985  2.4479 22291.57   2260.96   22291.57   2260.96   0.0000     0.0000    47.985  2.4479 ?       ?      0.000000       2.447904  
1 1 1 -21 -2  8  o 43.804  2.4091 18583.94   2030.13   18583.94   2030.13   0.0000     0.0000    43.804  2.4091 ?       ?      0.000000       2.409114  
1 1 1 -21 -2  9  o 52.663  2.4989 26840.60   2534.18   26840.60   2534.18   0.0000     0.0000    52.663  2.4989 ?       ?      0.000000       2.498852  
1 1 1 -21 -2  10 o 26.472  1.9153 6802.02    972.526   6802.02    972.526   0.0000     0.0000    26.472  1.9153 ?       ?      0.000000       1.915282  
1 1 1 -21 -2  11 o 46.123  2.0462 20582.14   1818.12   20582.14   1818.12   0.0000     0.0000    46.123  2.0462 ?       ?      0.000000       2.046242  
1 1 1 -21 -2  12 o 47.090  2.4415 21469.81   2212.76   21469.81   2212.76   0.0000     0.0000    47.090  2.4415 ?       ?      0.000000       2.441518  
1 1 1 -21 -2  13 o 46.750  2.0164 21143.53   1816.19   21143.53   1816.19   0.0000     0.0000    46.750  2.0164 ?       ?      0.000000       2.016368  
1 1 1 -21 -2  14 o 19.594  2.5706 3770.86    949.270   3770.86    949.270   0.0000     0.0000    19.594  2.5706 ?       ?      0.000000       2.570568  
1 1 1 -21 -2  15 o 35.722  1.9100 12356.84   1312.88   12356.84   1312.88   0.0000     0.0000    35.722  1.9100 ?       ?      0.000000       1.910049  
1 1 1 -21 -2  16 o 73.797  2.7852 52661.93   3962.22   52661.93   3962.22   0.0000     0.0000    73.797  2.7852 ?       ?      0.000000       2.785152  
1 1 1 -21 -2  17 o 38.071  2.3786 14050.00   1740.07   14050.00   1740.07   0.0000     0.0000    38.071  2.3786 ?       ?      0.000000       2.378589  
1 1 1 -21 -2  18 o 13.897  2.7494 1930.73    711.756   1930.73    711.756   0.0000     0.0000    13.897  2.7494 ?       ?      0.000000       2.749383  
1 1 1 -21 -2  19 o 88.903  3.0420 76408.74   5215.15   76408.74   5215.15   0.0000     0.0000    88.903  3.0420 ?       ?      0.000000       3.042002  
1 1 1 -21 -2  20 o 51.619  3.5780 25852.80   3544.78   25852.80   3544.78   0.0000     0.0000    51.619  3.5780 ?       ?      0.000000       3.578017  
1 1 1 -21 -2  21 o 14.670  3.0036 2154.63    822.291   2154.63    822.291   0.0000     0.0000    14.670  3.0036 ?       ?      0.000000       3.003591  
1 1 1 -21 -2  22 o 28.679  3.4304 8055.75    1862.31   8055.75    1862.31   0.0000     0.0000    28.679  3.4304 ?       ?      0.000000       3.430373  
1 1 1 -21 -2  23 o 44.351  2.4271 19050.33   2070.89   19050.33   2070.89   0.0000     0.0000    44.351  2.4271 ?       ?      0.000000       2.427078  
1 1 1 -21 -2  24 o 15.660  2.5721 2430.25    750.878   2430.25    750.878   0.0000     0.0000    15.660  2.5721 ?       ?      0.000000       2.572078  
1 1 1 -21 -1  1  o 75.848  2.8389 55628.62   4151.05   52984.26   5858.45   58294.80   5882.57   73.961  4.1178 77.599  3.9383 -3.638283      5.697930  
1 1 1 -21 -1  2  o 49.756  2.1596 23950.38   2070.23   21751.96   2588.48   27852.86   3448.74   47.377  2.8421 53.603  3.3482 -6.225845      4.391861  
1 1 1 -21 -1  3  o 12.328  4.0189 1409.71    1098.57   1409.71    1098.57   0.0000     0.0000    12.328  4.0189 ?       ?      0.000000       4.018947  
1 1 1 -21 -1  4  o 21.044  3.8633 4411.63    1512.20   0.0000     0.0000    4411.63    1512.20   ?       ?      21.044  3.8633 0.000000       3.863306  
1 1 1 -21 -1  5  o 46.923  2.4329 21317.86   2197.16   17972.14   3109.32   24654.72   3105.20   42.976  3.7850 50.428  3.2051 -7.452728      4.959737  
1 1 1 -21 -1  6  o 64.294  2.6452 39983.44   3277.38   36820.16   4642.17   43127.02   4627.68   61.626  3.9209 66.733  3.6042 -5.107018      5.325729  
1 1 1 -21 -1  7  o 48.174  2.5333 22471.06   2348.52   22471.06   2348.52   0.0000     0.0000    48.174  2.5333 ?       ?      0.000000       2.533265  
1 1 1 -21 -1  8  o 56.215  1.9792 30552.63   2145.35   30552.63   2145.35   0.0000     0.0000    56.215  1.9792 ?       ?      0.000000       1.979204  
1 1 1 -21 -1  9  o 37.511  2.3645 13640.94   1704.15   13640.94   1704.15   0.0000     0.0000    37.511  2.3645 ?       ?      0.000000       2.364463  
1 1 1 -21 -1  10 o 42.201  2.3972 17252.10   1945.64   17252.10   1945.64   0.0000     0.0000    42.201  2.3972 ?       ?      0.000000       2.397181  
1 1 1 -21 -1  11 o 79.200  2.8775 60648.76   4393.94   60648.76   4393.94   0.0000     0.0000    79.200  2.8775 ?       ?      0.000000       2.877547  
1 1 1 -21 -1  12 o 90.087  2.9928 78451.45   5199.56   78451.45   5199.56   0.0000     0.0000    90.087  2.9928 ?       ?      0.000000       2.992810  
1 1 1 -21 -1  13 o 35.685  2.3699 12350.72   1624.01   12350.72   1624.01   0.0000     0.0000    35.685  2.3699 ?       ?      0.000000       2.369929  
1 1 1 -21 -1  14 o 76.964  2.6896 57266.75   3991.46   57266.75   3991.46   0.0000     0.0000    76.964  2.6896 ?       ?      0.000000       2.689575  
1 1 1 -21 -1  15 o 42.132  2.3964 17195.97   1941.84   17195.97   1941.84   0.0000     0.0000    42.132  2.3964 ?       ?      0.000000       2.396437  
1 1 1 -21 -1  16 o 7.6465  2.8572 420.096    567.320   420.096    567.320   0.0000     0.0000    7.6465  2.8572 ?       ?      0.000000       2.857181  
1 1 1 -21 -1  17 o 22.768  2.0570 5046.24    894.687   5046.24    894.687   0.0000     0.0000    22.768  2.0570 ?       ?      0.000000       2.056968  
1 1 1 -21 -1  18 o 85.424  2.8742 70542.29   4734.85   70542.29   4734.85   0.0000     0.0000    85.424  2.8742 ?       ?      0.000000       2.874193  
1 1 1 -21 -1  19 o 53.178  2.4987 27366.22   2558.91   27366.22   2558.91   0.0000     0.0000    53.178  2.4987 ?       ?      0.000000       2.498694  
1 1 1 -21 -1  20 o 83.538  2.8671 67465.57   4618.60   67465.57   4618.60   0.0000     0.0000    83.538  2.8671 ?       ?      0.000000       2.867075  
1 1 1 -21 -1  21 o 40.427  2.0251 15821.21   1576.06   15821.21   1576.06   0.0000     0.0000    40.427  2.0251 ?       ?      0.000000       2.025131  
1 1 1 -21 -1  22 o 55.213  2.2298 29484.65   2372.71   29484.65   2372.71   0.0000     0.0000    55.213  2.2298 ?       ?      0.000000       2.229796  
1 1 1 -21 -1  23 o 44.267  2.4209 18978.32   2061.75   18978.32   2061.75   0.0000     0.0000    44.267  2.4209 ?       ?      0.000000       2.420923  
1 1 1 -21 -1  24 f 24.551  2.4650 5878.81    1152.94   5878.81    1152.94   0.0000     0.0000    24.551  2.4650 ?       ?      0.000000       2.465025  
1 1 1 -21 0   1  f 87.488  3.0371 73997.80   5123.69   78445.44   7228.49   69506.82   7263.62   90.037  4.1685 84.726  4.4549 5.311050       6.101020  
1 1 1 -21 0   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 0   3  o 37.604  2.3745 13708.71   1715.61   15908.92   2436.61   11545.60   2415.99   40.468  3.1424 34.381  3.6968 6.087799       4.851861  
1 1 1 -21 0   4  o 14.207  2.6280 2011.49    694.490   1436.41    961.526   2638.72    1004.17   12.198  3.7330 16.236  3.3149 -4.038210      4.992396  
1 1 1 -21 0   5  o 138.395 4.0250 185101.41  10746.08  175859.91  15201.87  194331.70  15192.64  134.826 5.8523 141.755 5.5604 -6.928558      8.072674  
1 1 1 -21 0   6  o 36.102  2.3534 12638.45   1631.84   15312.42   2316.80   10005.79   2298.84   39.705  3.0446 31.966  3.7980 7.739716       4.867741  
1 1 1 -21 0   7  o 83.355  2.9438 67175.20   4731.41   61628.02   6696.14   72706.13   6686.32   79.770  4.3633 86.681  4.0051 -6.910568      5.922721  
1 1 1 -21 0   8  o 48.130  3.4711 22484.14   3204.68   22484.14   3204.68   0.0000     0.0000    48.130  3.4711 ?       ?      0.000000       3.471123  
1 1 1 -21 0   9  o 38.483  2.3660 14354.34   1749.88   14354.34   1749.88   0.0000     0.0000    38.483  2.3660 ?       ?      0.000000       2.365972  
1 1 1 -21 0   10 o 75.900  2.6714 55696.09   3909.68   55696.09   3909.68   0.0000     0.0000    75.900  2.6714 ?       ?      0.000000       2.671438  
1 1 1 -21 0   11 o 43.294  2.4088 18155.14   2006.06   18155.14   2006.06   0.0000     0.0000    43.294  2.4088 ?       ?      0.000000       2.408804  
1 1 1 -21 0   12 o 70.360  2.5495 47865.57   3458.49   47865.57   3458.49   0.0000     0.0000    70.360  2.5495 ?       ?      0.000000       2.549461  
1 1 1 -21 0   13 o 90.890  3.0116 79855.78   5278.85   79855.78   5278.85   0.0000     0.0000    90.890  3.0116 ?       ?      0.000000       3.011579  
1 1 1 -21 0   14 o 67.386  2.6823 43916.79   3483.71   43916.79   3483.71   0.0000     0.0000    67.386  2.6823 ?       ?      0.000000       2.682311  
1 1 1 -21 0   15 o 32.603  1.9134 10299.39   1199.47   10299.39   1199.47   0.0000     0.0000    32.603  1.9134 ?       ?      0.000000       1.913437  
1 1 1 -21 0   16 o 6.1209  2.6346 -58.7870   563.355   -58.7870   563.355   0.0000     0.0000    6.1209  2.6346 ?       ?      0.000000       2.634579  
1 1 1 -21 0   17 o 56.103  2.5302 30455.08   2734.32   30455.08   2734.32   0.0000     0.0000    56.103  2.5302 ?       ?      0.000000       2.530174  
1 1 1 -21 0   18 o 42.251  2.3958 17293.21   1946.87   17293.21   1946.87   0.0000     0.0000    42.251  2.3958 ?       ?      0.000000       2.395792  
1 1 1 -21 0   19 o 54.198  3.6018 28489.10   3748.49   28489.10   3748.49   0.0000     0.0000    54.198  3.6018 ?       ?      0.000000       3.601759  
1 1 1 -21 0   20 f 11.588  3.1521 1338.65    723.969   1338.65    723.969   0.0000     0.0000    11.588  3.1521 ?       ?      0.000000       3.152109  
1 1 1 -21 0   21 o 82.654  2.9325 66049.55   4673.48   66049.55   4673.48   0.0000     0.0000    82.654  2.9325 ?       ?      0.000000       2.932498  
1 1 1 -21 0   22 o 37.930  2.0020 13930.79   1461.29   13930.79   1461.29   0.0000     0.0000    37.930  2.0020 ?       ?      0.000000       2.001990  
1 1 1 -21 0   23 o 56.198  2.2325 30543.56   2418.05   30543.56   2418.05   0.0000     0.0000    56.198  2.2325 ?       ?      0.000000       2.232457  
1 1 1 -21 0   24 o 40.799  2.3970 16128.23   1880.28   16128.23   1880.28   0.0000     0.0000    40.799  2.3970 ?       ?      0.000000       2.396980  
1 1 1 -21 1   1  f 46.950  3.5103 21404.05   3159.78   0.0000     0.0000    21404.05   3159.78   ?       ?      46.950  3.5103 0.000000       3.510303  
1 1 1 -21 1   2  o 56.623  2.5318 31020.37   2761.55   29024.63   3872.82   33084.74   3938.86   54.701  3.6876 58.430  3.5068 -3.728184      5.088815  
1 1 1 -21 1   3  f 36.151  2.3242 12671.53   1614.03   9613.75    2246.71   15932.70   2320.23   31.325  3.7909 40.511  2.9867 -9.185478      4.826126  
1 1 1 -21 1   4  o 47.634  2.1265 21953.24   1951.24   16944.55   2392.77   31895.54   3371.19   41.784  2.9849 57.392  3.0526 -15.60806      4.269422  
1 1 1 -21 1   5  o 124.413 3.7881 149600.91  9090.90   108378.20  13232.50  186449.59  12510.79  105.742 6.5114 138.879 4.6713 -33.13615      8.013702  
1 1 1 -21 1   6  o 49.929  2.2015 24117.97   2117.55   17667.36   2626.28   36103.41   3579.87   42.654  3.2118 61.071  3.0449 -18.41717      4.425770  
1 1 1 -21 1   7  o 132.795 4.0353 170436.59  10336.82  158554.50  15226.55  180593.50  14077.87  127.992 6.1783 136.653 5.3447 -8.660667      8.169346  
1 1 1 -21 1   8  o 83.419  2.8416 67271.26   4571.12   63291.06   6243.51   71869.57   6710.83   80.861  4.0107 86.178  4.0436 -5.316986      5.695263  
1 1 1 -21 1   9  o 26.816  2.3329 6996.15    1196.11   6996.15    1196.11   0.0000     0.0000    26.816  2.3329 ?       ?      0.000000       2.332864  
1 1 1 -21 1   10 o 67.720  2.6899 44352.92   3510.97   44352.92   3510.97   0.0000     0.0000    67.720  2.6899 ?       ?      0.000000       2.689946  
1 1 1 -21 1   11 o 68.488  2.7037 45363.70   3568.97   45363.70   3568.97   0.0000     0.0000    68.488  2.7037 ?       ?      0.000000       2.703654  
1 1 1 -21 1   12 o 14.199  2.8777 2017.44    762.034   2017.44    762.034   0.0000     0.0000    14.199  2.8777 ?       ?      0.000000       2.877742  
1 1 1 -21 1   13 o 85.484  2.9800 70647.01   4912.03   70647.01   4912.03   0.0000     0.0000    85.484  2.9800 ?       ?      0.000000       2.979976  
1 1 1 -21 1   14 o 80.855  2.8957 63207.43   4514.34   63207.43   4514.34   0.0000     0.0000    80.855  2.8957 ?       ?      0.000000       2.895749  
1 1 1 -21 1   15 o 31.466  1.6222 9585.73    982.402   9585.73    982.402   0.0000     0.0000    31.466  1.6222 ?       ?      0.000000       1.622153  
1 1 1 -21 1   16 o 19.755  2.5609 3831.70    954.048   3831.70    954.048   0.0000     0.0000    19.755  2.5609 ?       ?      0.000000       2.560873  
1 1 1 -21 1   17 f 27.360  2.3930 7283.63    1251.72   7283.63    1251.72   0.0000     0.0000    27.360  2.3930 ?       ?      0.000000       2.393028  
1 1 1 -21 1   18 o 56.269  2.5276 30634.43   2739.70   30634.43   2739.70   0.0000     0.0000    56.269  2.5276 ?       ?      0.000000       2.527646  
1 1 1 -21 1   19 f 51.193  2.4686 25364.23   2433.35   25364.23   2433.35   0.0000     0.0000    51.193  2.4686 ?       ?      0.000000       2.468596  
1 1 1 -21 1   20 o 78.304  2.7276 59278.18   4118.39   59278.18   4118.39   0.0000     0.0000    78.304  2.7276 ?       ?      0.000000       2.727575  
1 1 1 -21 1   21 o 51.274  2.4915 25446.40   2459.76   25446.40   2459.76   0.0000     0.0000    51.274  2.4915 ?       ?      0.000000       2.491521  
1 1 1 -21 1   22 o 26.685  2.4543 6934.10    1250.66   6934.10    1250.66   0.0000     0.0000    26.685  2.4543 ?       ?      0.000000       2.454324  
1 1 1 -21 1   23 o 29.116  2.4068 8241.88    1341.26   8241.88    1341.26   0.0000     0.0000    29.116  2.4068 ?       ?      0.000000       2.406818  
1 1 1 -21 1   24 o 51.874  2.4828 26042.82   2480.02   26042.82   2480.02   0.0000     0.0000    51.874  2.4828 ?       ?      0.000000       2.482797  
1 1 1 -21 2   1  o 31.612  1.8612 9683.13    1131.26   7207.39    1310.82   16908.61   2239.35   27.204  2.5239 41.753  2.7933 -14.54898      3.764606  
1 1 1 -21 2   2  o 44.018  2.3825 18764.33   2017.78   17023.96   2826.12   20573.99   2881.84   41.840  3.5305 46.044  3.2620 -4.204102      4.806816  
1 1 1 -21 2   3  o 25.307  2.2980 6235.05    1110.88   3888.84    1535.40   8812.33    1609.23   19.697  4.1667 30.079  2.8025 -10.38279      5.021523  
1 1 1 -21 2   4  o 94.781  3.1411 86839.05   5741.52   64937.20   8088.61   109081.30  8151.23   81.845  5.1435 106.211 3.9810 -24.36646      6.504112  
1 1 1 -21 2   5  o 80.706  2.8956 62975.56   4505.80   45543.01   6352.82   80622.05   6391.68   68.507  4.8328 91.303  3.6322 -22.79602      6.045570  
1 1 1 -21 2   6  o 51.581  2.4676 25750.04   2450.98   20117.20   3453.51   31466.52   3479.06   45.471  3.9726 56.997  3.1732 -11.52625      5.084380  
1 1 1 -21 2   7  o 61.158  2.5877 36181.09   3049.37   34387.48   4304.13   37988.65   4320.83   59.557  3.7614 62.620  3.5879 -3.062897      5.198173  
1 1 1 -21 2   8  o 34.901  2.3433 11814.53   1570.27   10360.99   2223.59   13260.52   2217.81   32.559  3.5962 36.925  3.1399 -4.365849      4.774069  
1 1 1 -21 2   9  o 36.705  2.3537 13062.45   1659.64   13274.46   2351.79   12852.13   2342.40   36.927  3.3337 36.326  3.3777 0.6010971      4.745723  
1 1 1 -21 2   10 o 136.259 3.9747 179431.30  10447.94  179431.30  10447.94  0.0000     0.0000    136.259 3.9747 ?       ?      0.000000       3.974669  
1 1 1 -21 2   11 o 38.666  1.8797 14470.81   1399.46   14470.81   1399.46   0.0000     0.0000    38.666  1.8797 ?       ?      0.000000       1.879749  
1 1 1 -21 2   12 o 46.499  1.9955 20916.61   1787.82   20916.61   1787.82   0.0000     0.0000    46.499  1.9955 ?       ?      0.000000       1.995541  
1 1 1 -21 2   13 o 67.096  2.6845 43540.17   3471.47   43540.17   3471.47   0.0000     0.0000    67.096  2.6845 ?       ?      0.000000       2.684504  
1 1 1 -21 2   14 o 41.393  1.9327 16580.62   1540.69   16580.62   1540.69   0.0000     0.0000    41.393  1.9327 ?       ?      0.000000       1.932679  
1 1 1 -21 2   15 o 86.696  2.9933 72662.53   5004.01   72662.53   5004.01   0.0000     0.0000    86.696  2.9933 ?       ?      0.000000       2.993254  
1 1 1 -21 2   16 o 48.795  2.0640 23032.01   1940.56   23032.01   1940.56   0.0000     0.0000    48.795  2.0640 ?       ?      0.000000       2.063955  
1 1 1 -21 2   17 o 75.657  2.8059 55347.23   4092.54   55347.23   4092.54   0.0000     0.0000    75.657  2.8059 ?       ?      0.000000       2.805866  
1 1 1 -21 2   18 o 9.8013  3.0082 926.243    623.813   926.243    623.813   0.0000     0.0000    9.8013  3.0082 ?       ?      0.000000       3.008187  
1 1 1 -21 2   19 o 32.509  2.3484 10258.04   1464.40   10258.04   1464.40   0.0000     0.0000    32.509  2.3484 ?       ?      0.000000       2.348358  
1 1 1 -21 2   20 o 16.600  2.6896 2729.17    832.771   2729.17    832.771   0.0000     0.0000    16.600  2.6896 ?       ?      0.000000       2.689629  
1 1 1 -21 2   21 o 34.765  2.3962 11725.54   1598.93   11725.54   1598.93   0.0000     0.0000    34.765  2.3962 ?       ?      0.000000       2.396229  
1 1 1 -21 2   22 o 53.782  2.5123 27991.28   2602.21   27991.28   2602.21   0.0000     0.0000    53.782  2.5123 ?       ?      0.000000       2.512323  
1 1 1 -21 2   23 o 27.596  2.0523 7394.27    1085.92   7394.27    1085.92   0.0000     0.0000    27.596  2.0523 ?       ?      0.000000       2.052295  
1 1 1 -21 2   24 o 16.574  2.7644 2724.31    853.711   2724.31    853.711   0.0000     0.0000    16.574  2.7644 ?       ?      0.000000       2.764442  
1 1 1 -21 3   1  o 69.026  2.7132 46078.22   3609.78   36573.27   5080.17   55771.37   5130.21   61.392  4.3123 75.918  3.5086 -14.52538      5.559341  
1 1 1 -21 3   2  o 89.955  3.0556 78225.38   5300.47   62592.14   7462.77   94140.16   7529.67   80.367  4.8306 98.659  3.9600 -18.29247      6.246298  
1 1 1 -21 3   3  o 88.692  2.9741 76042.43   5086.96   60499.38   6987.51   93569.36   7420.05   79.021  4.5987 98.361  3.9140 -19.34030      6.038807  
1 1 1 -21 3   4  o 67.520  2.4946 44081.94   3247.20   37673.60   4233.68   53238.33   5060.66   62.363  3.5297 74.168  3.5434 -11.80553      5.001455  
1 1 1 -21 3   5  o 54.740  2.2046 28981.11   2325.78   25586.66   2914.58   34931.94   3859.04   51.392  2.9490 60.054  3.3406 -8.662106      4.456052  
1 1 1 -21 3   6  o 65.307  2.4658 41241.75   3104.37   33522.86   4031.81   52481.28   4865.16   58.813  3.5665 73.643  3.4303 -14.83000      4.948416  
1 1 1 -21 3   7  o 83.790  2.8137 67868.63   4546.47   57485.90   6676.75   76845.07   6208.14   77.026  4.5082 89.136  3.6139 -12.10950      5.777905  
1 1 1 -21 3   8  f 57.169  2.5416 31620.85   2799.00   29346.54   3963.17   33884.22   3953.63   55.001  3.7537 59.136  3.4773 -4.134781      5.116765  
1 1 1 -21 3   9  o 42.474  2.3863 17474.97   1949.55   15943.10   2759.02   19002.54   2755.15   40.477  3.5660 44.242  3.2472 -3.765522      4.822916  
1 1 1 -21 3   10 f 65.499  2.4260 41482.52   3063.42   39368.98   4012.72   44435.26   4742.92   63.769  3.2693 67.739  3.6389 -3.970264      4.891844  
1 1 1 -21 3   11 o 90.662  3.0692 79460.37   5366.00   79460.37   5366.00   0.0000     0.0000    90.662  3.0692 ?       ?      0.000000       3.069166  
1 1 1 -21 3   12 o 24.964  2.3934 6073.07    1139.76   6073.07    1139.76   0.0000     0.0000    24.964  2.3934 ?       ?      0.000000       2.393370  
1 1 1 -21 3   13 o 40.445  2.3902 15850.30   1858.59   15850.30   1858.59   0.0000     0.0000    40.445  2.3902 ?       ?      0.000000       2.390200  
1 1 1 -21 3   14 o 99.457  3.2210 95614.93   6178.50   95614.93   6178.50   0.0000     0.0000    99.457  3.2210 ?       ?      0.000000       3.221004  
1 1 1 -21 3   15 o 85.580  2.9771 70805.41   4912.85   70805.41   4912.85   0.0000     0.0000    85.580  2.9771 ?       ?      0.000000       2.977110  
1 1 1 -21 3   16 o 56.053  2.5275 30400.93   2729.03   30400.93   2729.03   0.0000     0.0000    56.053  2.5275 ?       ?      0.000000       2.527517  
1 1 1 -21 3   17 o 45.960  2.0105 20435.48   1780.13   20435.48   1780.13   0.0000     0.0000    45.960  2.0105 ?       ?      0.000000       2.010467  
1 1 1 -21 3   18 o 42.620  1.9422 17576.29   1594.39   17576.29   1594.39   0.0000     0.0000    42.620  1.9422 ?       ?      0.000000       1.942207  
1 1 1 -21 3   19 o 35.381  2.3493 12141.07   1596.14   12141.07   1596.14   0.0000     0.0000    35.381  2.3493 ?       ?      0.000000       2.349276  
1 1 1 -21 3   20 o 34.917  2.3463 11825.55   1572.98   11825.55   1572.98   0.0000     0.0000    34.917  2.3463 ?       ?      0.000000       2.346331  
1 1 1 -21 3   21 f 51.041  2.4736 25214.74   2431.01   25214.74   2431.01   0.0000     0.0000    51.041  2.4736 ?       ?      0.000000       2.473623  
1 1 1 -21 3   22 o 79.768  2.8805 61520.82   4430.12   61520.82   4430.12   0.0000     0.0000    79.768  2.8805 ?       ?      0.000000       2.880522  
1 1 1 -21 3   23 o 37.484  2.3927 13622.41   1722.99   13622.41   1722.99   0.0000     0.0000    37.484  2.3927 ?       ?      0.000000       2.392666  
1 1 1 -21 3   24 o 56.919  2.5393 31345.92   2784.21   31345.92   2784.21   0.0000     0.0000    56.919  2.5393 ?       ?      0.000000       2.539265  
1 1 1 -21 4   1  o 126.646 3.7791 155013.50  9232.61   124881.70  13031.86  185377.80  13082.04  113.567 5.9628 138.471 4.8997 -24.90364      7.717661  
1 1 1 -21 4   2  o 83.489  2.9439 67389.84   4739.15   57076.63   6674.27   77877.26   6730.41   76.750  4.5230 89.722  3.8936 -12.97191      5.968051  
1 1 1 -21 4   3  o 29.657  2.2795 8542.91    1295.54   7193.17    1805.50   9975.46    1860.07   27.064  3.5392 31.997  3.0469 -4.933159      4.670076  
1 1 1 -21 4   4  o 18.894  2.3494 3500.27    838.797   1873.09    1157.77   5297.91    1216.91   13.824  4.0662 23.260  2.7630 -9.436510      4.916100  
1 1 1 -21 4   5  o 59.910  2.5713 34721.78   2968.11   33609.48   4175.29   35858.11   4220.15   58.882  3.6903 60.832  3.6085 -1.950237      5.161358  
1 1 1 -21 4   6  o 15.927  2.3874 2503.86    711.727   1785.45    997.246   3249.68    1016.09   13.404  3.7209 18.103  3.0121 -4.698957      4.787312  
1 1 1 -21 4   7  o 75.331  2.6727 54865.13   3882.12   46557.84   5186.09   65452.98   5854.83   69.329  3.8890 82.248  3.6955 -12.91940      5.364787  
1 1 1 -21 4   8  o 45.765  2.4006 20279.39   2114.25   17754.43   2975.46   22854.33   3004.77   42.725  3.6408 48.543  3.2234 -5.818241      4.862698  
1 1 1 -21 4   9  o 130.538 3.8511 164683.91  9697.79   169023.41  13723.35  160355.30  13706.17  132.195 5.3868 128.749 5.5253 3.445938       7.716618  
1 1 1 -21 4   10 o 55.851  2.1891 30166.93   2356.57   29880.94   3836.34   30340.24   2986.44   55.512  3.5979 55.986  2.7707 -0.4738579     4.541118  
1 1 1 -21 4   11 o 147.912 4.2237 211426.30  12052.72  211426.30  12052.72  0.0000     0.0000    147.912 4.2237 ?       ?      0.000000       4.223743  
1 1 1 -21 4   12 o 103.622 3.3117 103787.30  6618.63   103787.30  6618.63   0.0000     0.0000    103.622 3.3117 ?       ?      0.000000       3.311661  
1 1 1 -21 4   13 o 16.143  2.6783 2583.78    805.733   2583.78    805.733   0.0000     0.0000    16.143  2.6783 ?       ?      0.000000       2.678291  
1 1 1 -21 4   14 o 50.685  2.1246 24849.82   2075.00   24849.82   2075.00   0.0000     0.0000    50.685  2.1246 ?       ?      0.000000       2.124570  
1 1 1 -21 4   15 o 91.270  3.0785 80528.91   5418.45   80528.91   5418.45   0.0000     0.0000    91.270  3.0785 ?       ?      0.000000       3.078495  
1 1 1 -21 4   16 o 61.117  2.5928 36133.44   3053.34   36133.44   3053.34   0.0000     0.0000    61.117  2.5928 ?       ?      0.000000       2.592804  
1 1 1 -21 4   17 o 57.750  2.5481 32266.42   2834.85   32266.42   2834.85   0.0000     0.0000    57.750  2.5481 ?       ?      0.000000       2.548110  
1 1 1 -21 4   18 o 22.915  2.4416 5127.73    1063.84   5127.73    1063.84   0.0000     0.0000    22.915  2.4416 ?       ?      0.000000       2.441563  
1 1 1 -21 4   19 f 92.535  3.0969 82773.92   5526.44   82773.92   5526.44   0.0000     0.0000    92.535  3.0969 ?       ?      0.000000       3.096877  
1 1 1 -21 4   20 o 68.859  2.6964 45854.62   3578.73   45854.62   3578.73   0.0000     0.0000    68.859  2.6964 ?       ?      0.000000       2.696375  
1 1 1 -21 4   21 o 51.120  2.4715 25292.35   2432.73   25292.35   2432.73   0.0000     0.0000    51.120  2.4715 ?       ?      0.000000       2.471529  
1 1 1 -21 4   22 f 34.533  1.9177 11550.55   1273.89   11550.55   1273.89   0.0000     0.0000    34.533  1.9177 ?       ?      0.000000       1.917684  
1 1 1 -21 4   23 o 6.6739  2.4852 324.059    428.505   324.059    428.505   0.0000     0.0000    6.6739  2.4852 ?       ?      0.000000       2.485241  
1 1 1 -21 4   24 f 46.506  2.3950 20939.83   2143.83   20939.83   2143.83   0.0000     0.0000    46.506  2.3950 ?       ?      0.000000       2.395048  
1 1 1 -21 5   1  o 79.808  2.7294 61573.80   4200.53   58253.19   6252.19   64305.86   5671.12   77.558  4.1898 81.527  3.6109 -3.968582      5.531091  
1 1 1 -21 5   2  o 43.884  2.3831 18650.19   2012.07   15541.94   2822.38   21862.38   2869.19   39.948  3.7004 47.479  3.1470 -7.530266      4.857625  
1 1 1 -21 5   3  o 57.333  2.1085 31783.34   2330.63   24021.31   3794.64   36484.99   2953.31   49.717  3.9855 61.418  2.4951 -11.70119      4.702096  
1 1 1 -21 5   4  o 38.113  2.3241 14078.66   1702.51   14583.93   2383.88   13552.67   2432.26   38.730  3.2162 37.308  3.4136 1.421776       4.690055  
1 1 1 -21 5   5  o 131.377 3.8740 166806.50  9818.18   166246.91  13860.95  167370.00  13909.19  131.098 5.4869 131.541 5.4874 -0.4428253     7.759998  
1 1 1 -21 5   6  o 76.709  2.8275 56896.27   4181.49   46694.46   5895.80   67221.71   5931.42   69.399  4.4221 83.354  3.6939 -13.95551      5.761874  
1 1 1 -21 5   7  o 23.881  2.3137 5558.70    1053.71   5748.81    1459.10   5351.49    1523.31   24.189  3.2020 23.284  3.4956 0.9059372      4.740425  
1 1 1 -21 5   8  o 76.260  2.7046 56226.17   3976.85   45416.96   5332.13   69776.17   5969.99   68.462  4.0510 84.928  3.6484 -16.46638      5.451781  
1 1 1 -21 5   9  o 43.902  2.3982 18666.78   2025.56   18202.69   2871.30   19126.54   2857.91   43.279  3.4642 44.379  3.3595 -1.099621      4.825697  
1 1 1 -21 5   10 o 61.335  2.5927 36390.73   3064.18   34621.47   4340.55   38148.38   4326.30   59.759  3.7804 62.752  3.5848 -2.993126      5.209851  
1 1 1 -21 5   11 o 113.569 3.5650 124666.70  7809.38   127164.50  10850.26  121982.00  11248.79  114.653 4.9117 112.275 5.2021 2.378021       7.154465  
1 1 1 -21 5   12 o 18.198  2.5558 3260.39    873.478   3260.39    873.478   0.0000     0.0000    18.198  2.5558 ?       ?      0.000000       2.555805  
1 1 1 -21 5   13 o 47.700  2.4359 22027.44   2236.44   22027.44   2236.44   0.0000     0.0000    47.700  2.4359 ?       ?      0.000000       2.435853  
1 1 1 -21 5   14 o 24.876  1.9890 6013.36    947.568   6013.36    947.568   0.0000     0.0000    24.876  1.9890 ?       ?      0.000000       1.989006  
1 1 1 -21 5   15 o 87.695  3.0165 74347.69   5101.15   74347.69   5101.15   0.0000     0.0000    87.695  3.0165 ?       ?      0.000000       3.016535  
1 1 1 -21 5   16 o 61.309  2.5947 36360.31   3065.21   36360.31   3065.21   0.0000     0.0000    61.309  2.5947 ?       ?      0.000000       2.594708  
1 1 1 -21 5   17 o 32.300  2.3606 10127.97   1462.36   10127.97   1462.36   0.0000     0.0000    32.300  2.3606 ?       ?      0.000000       2.360629  
1 1 1 -21 5   18 o 55.595  2.5197 29906.74   2698.26   29906.74   2698.26   0.0000     0.0000    55.595  2.5197 ?       ?      0.000000       2.519677  
1 1 1 -21 5   19 o 41.464  2.3827 16656.01   1899.89   16656.01   1899.89   0.0000     0.0000    41.464  2.3827 ?       ?      0.000000       2.382651  
1 1 1 -21 5   20 o 83.382  2.9358 67217.02   4720.05   67217.02   4720.05   0.0000     0.0000    83.382  2.9358 ?       ?      0.000000       2.935783  
1 1 1 -21 5   21 o 68.781  2.6971 45750.99   3575.63   45750.99   3575.63   0.0000     0.0000    68.781  2.6971 ?       ?      0.000000       2.697108  
1 1 1 -21 5   22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 5   23 o 29.873  1.7169 8645.57    986.302   8645.57    986.302   0.0000     0.0000    29.873  1.7169 ?       ?      0.000000       1.716851  
1 1 1 -21 5   24 o 60.962  2.0926 35927.21   2459.95   35927.21   2459.95   0.0000     0.0000    60.962  2.0926 ?       ?      0.000000       2.092595  
1 1 1 -21 6   1  o 96.974  3.1717 90901.33   5931.91   77223.15   8281.73   105311.80  8500.53   89.298  4.8202 104.348 4.2270 -15.04956      6.411054  
1 1 1 -21 6   2  o 41.921  1.9426 17006.08   1568.44   14745.37   1877.87   22221.29   2852.19   38.997  2.5067 47.871  3.1018 -8.874142      3.988122  
1 1 1 -21 6   3  o 129.087 3.9435 161052.50  9819.24   150115.59  14371.15  170629.00  13447.79  124.541 5.9928 132.827 5.2528 -8.286705      7.969015  
1 1 1 -21 6   4  o 121.069 3.6591 141664.41  8545.59   140874.09  12056.96  142462.00  12113.83  120.674 5.1857 121.354 5.1808 -0.6796646     7.330236  
1 1 1 -21 6   5  o 138.559 4.1895 185550.80  11197.65  189435.20  15171.77  180903.09  16595.58  139.952 5.6249 136.730 6.3019 3.222763       8.447057  
1 1 1 -21 6   6  o 39.924  2.3419 15443.82   1797.67   15770.18   2524.65   15108.16   2560.32   40.280  3.2737 39.409  3.3972 0.8706818      4.717854  
1 1 1 -21 6   7  o 45.076  2.3989 19674.92   2080.71   17296.02   2922.59   22120.03   2962.98   42.167  3.6240 47.753  3.2319 -5.585747      4.855825  
1 1 1 -21 6   8  o 59.236  2.2769 33932.09   2599.81   31692.83   3311.93   37527.28   4196.52   57.211  3.0081 62.242  3.5054 -5.031143      4.619144  
1 1 1 -21 6   9  o 93.922  3.1263 85273.30   5662.75   79452.88   8012.90   91080.48   8003.79   90.594  4.5950 97.026  4.2820 -6.432976      6.280870  
1 1 1 -21 6   10 o 35.456  2.3480 12192.22   1598.70   11876.88   2268.93   12503.13   2252.95   34.905  3.4093 35.833  3.2924 -0.9279060     4.739579  
1 1 1 -21 6   11 o 114.463 3.5183 126630.60  7768.13   138098.20  10998.49  115215.80  10973.13  119.494 4.7756 109.109 5.2228 10.38577       7.077042  
1 1 1 -21 6   12 o 71.532  2.5468 49471.19   3512.67   49471.19   3512.67   0.0000     0.0000    71.532  2.5468 ?       ?      0.000000       2.546832  
1 1 1 -21 6   13 o 22.008  1.9436 4713.55    817.596   4713.55    817.596   0.0000     0.0000    22.008  1.9436 ?       ?      0.000000       1.943583  
1 1 1 -21 6   14 o 81.083  2.9033 63564.66   4538.89   63564.66   4538.89   0.0000     0.0000    81.083  2.9033 ?       ?      0.000000       2.903301  
1 1 1 -21 6   15 o 20.459  2.1411 4085.95    833.442   4085.95    833.442   0.0000     0.0000    20.459  2.1411 ?       ?      0.000000       2.141097  
1 1 1 -21 6   16 o 57.041  2.5404 31479.83   2791.45   31479.83   2791.45   0.0000     0.0000    57.041  2.5404 ?       ?      0.000000       2.540415  
1 1 1 -21 6   17 o 44.226  2.4090 18942.66   2049.79   18942.66   2049.79   0.0000     0.0000    44.226  2.4090 ?       ?      0.000000       2.409048  
1 1 1 -21 6   18 o 51.289  2.4727 25459.70   2442.01   25459.70   2442.01   0.0000     0.0000    51.289  2.4727 ?       ?      0.000000       2.472732  
1 1 1 -21 6   19 o 45.095  2.4124 19692.60   2093.28   19692.60   2093.28   0.0000     0.0000    45.095  2.4124 ?       ?      0.000000       2.412409  
1 1 1 -21 6   20 o 84.707  2.8572 69363.78   4667.32   69363.78   4667.32   0.0000     0.0000    84.707  2.8572 ?       ?      0.000000       2.857198  
1 1 1 -21 6   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 6   22 o 53.138  2.4724 27324.26   2530.25   27324.26   2530.25   0.0000     0.0000    53.138  2.4724 ?       ?      0.000000       2.472417  
1 1 1 -21 6   23 o 13.239  2.6531 1753.02    654.664   1753.02    654.664   0.0000     0.0000    13.239  2.6531 ?       ?      0.000000       2.653132  
1 1 1 -21 7   1  o 60.697  2.6033 35639.66   3044.49   34323.01   4300.69   36962.31   4310.46   59.501  3.7619 61.763  3.6298 -2.262058      5.227571  
1 1 1 -21 7   2  o 17.592  1.8437 3021.08    617.068   2319.38    1048.14   3393.29    763.383   15.194  3.6232 18.621  2.1630 -3.426634      4.219707  
1 1 1 -21 7   3  o 102.161 3.2888 100883.10  6480.08   100007.40  9141.91   101767.40  9186.68   101.662 4.6688 102.555 4.6505 -0.8933411     6.589804  
1 1 1 -21 7   4  o 73.836  2.5880 52706.63   3684.58   53467.92   4886.87   51703.71   5609.01   74.334  3.4133 73.066  3.9902 1.268494       5.250915  
1 1 1 -21 7   5  o 49.719  2.0640 23910.53   1977.49   26419.44   3329.03   22542.57   2458.17   52.202  3.3194 48.245  2.6485 3.957264       4.246521  
1 1 1 -21 7   6  o 37.871  2.3263 13900.74   1693.18   11463.71   2374.11   16423.42   2415.47   34.263  3.6438 41.127  3.0632 -6.864708      4.760288  
1 1 1 -21 7   7  o 153.202 4.3423 226817.09  12834.29  219726.30  18141.66  233921.59  18159.20  150.719 6.2463 155.527 6.0575 -4.807968      8.701093  
1 1 1 -21 7   8  o 36.902  1.8108 13180.59   1286.52   12164.08   1516.94   15785.15   2428.18   35.423  2.2288 40.310  3.1441 -4.886784      3.853889  
1 1 1 -21 7   9  o 132.264 3.8918 169068.20  9930.00   160269.30  14054.52  177838.80  14031.79  128.708 5.6682 135.604 5.3687 -6.896530      7.807170  
1 1 1 -21 7   10 o 42.570  2.3866 17553.82   1954.24   18081.63   2776.43   17035.58   2751.16   43.143  3.3588 41.862  3.4331 1.280342       4.802911  
1 1 1 -21 7   11 o 51.271  2.4668 25441.66   2435.29   23251.66   3454.25   27605.89   3433.87   48.933  3.6823 53.364  3.3489 -4.430996      4.977407  
1 1 1 -21 7   12 o 83.773  3.8912 67911.38   6278.06   67911.38   6278.06   0.0000     0.0000    83.773  3.8912 ?       ?      0.000000       3.891168  
1 1 1 -21 7   13 o 29.019  2.3473 8184.52    1304.26   8184.52    1304.26   0.0000     0.0000    29.019  2.3473 ?       ?      0.000000       2.347323  
1 1 1 -21 7   14 o 28.549  2.3501 7923.47    1284.22   7923.47    1284.22   0.0000     0.0000    28.549  2.3501 ?       ?      0.000000       2.350054  
1 1 1 -21 7   15 o 45.795  2.4206 20307.51   2133.18   20307.51   2133.18   0.0000     0.0000    45.795  2.4206 ?       ?      0.000000       2.420583  
1 1 1 -21 7   16 o 95.503  3.1559 88167.70   5812.65   88167.70   5812.65   0.0000     0.0000    95.503  3.1559 ?       ?      0.000000       3.155900  
1 1 1 -21 7   17 o 52.814  2.1533 26978.60   2191.70   26978.60   2191.70   0.0000     0.0000    52.814  2.1533 ?       ?      0.000000       2.153342  
1 1 1 -21 7   18 o 50.401  1.8521 24561.79   1799.71   24561.79   1799.71   0.0000     0.0000    50.401  1.8521 ?       ?      0.000000       1.852142  
1 1 1 -21 7   19 o 43.904  2.3685 18667.12   2000.79   18667.12   2000.79   0.0000     0.0000    43.904  2.3685 ?       ?      0.000000       2.368505  
1 1 1 -21 7   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 7   21 o 18.671  2.3887 3421.35    841.637   3421.35    841.637   0.0000     0.0000    18.671  2.3887 ?       ?      0.000000       2.388723  
1 1 1 -21 7   22 o 45.944  1.9579 20419.37   1733.24   20419.37   1733.24   0.0000     0.0000    45.944  1.9579 ?       ?      0.000000       1.957940  
1 1 1 -21 7   23 o 10.746  2.7493 1157.82    572.837   1157.82    572.837   0.0000     0.0000    10.746  2.7493 ?       ?      0.000000       2.749313  
1 1 1 -21 8   1  o 87.035  3.0227 73234.16   5072.90   69610.56   7169.14   76867.95   7179.20   84.792  4.3930 89.124  4.1828 -4.331932      6.065842  
1 1 1 -21 8   2  o 129.867 3.9921 163008.41  10000.43  158060.59  13669.05  168706.91  14669.37  127.821 5.5506 132.054 5.7660 -4.233238      8.003537  
1 1 1 -21 8   3  o 61.738  2.6034 36869.96   3096.97   32956.72   4362.72   40845.03   4397.04   58.291  3.8979 64.943  3.5190 -6.651871      5.251378  
1 1 1 -21 8   4  o 65.243  2.3720 41157.36   2983.68   42371.88   3858.47   39350.95   4705.65   66.174  3.0273 63.722  3.8417 2.451565       4.891115  
1 1 1 -21 8   5  o 72.102  2.5398 50261.14   3531.04   48909.48   5369.92   51290.79   4686.80   71.061  3.9282 72.805  3.3423 -1.743790      5.157700  
1 1 1 -21 8   6  o 85.737  2.9804 71066.42   4927.33   71449.41   6950.12   70679.40   6986.61   85.917  4.2015 85.450  4.2471 0.4675903      5.974103  
1 1 1 -21 8   7  o 58.387  2.5484 32980.70   2866.57   32079.91   4041.36   33892.79   4066.63   57.523  3.6569 59.137  3.5775 -1.614250      5.115798  
1 1 1 -21 8   8  o 74.171  2.7877 53196.63   3986.02   48578.53   5629.44   57839.90   5644.76   70.808  4.1347 77.302  3.7927 -6.494057      5.610767  
1 1 1 -21 8   9  o 103.080 3.3035 102706.20  6567.86   93247.64   9295.60   112135.30  9281.12   98.146  4.9200 107.671 4.4732 -9.524208      6.649487  
1 1 1 -21 8   10 o 22.365  1.9218 4865.75    822.036   5037.34    1009.12   4527.28    1417.28   22.721  2.3329 21.367  3.5599 1.354046       4.256179  
1 1 1 -21 8   11 o 122.122 3.6746 144138.00  8656.43   154739.09  12267.72  133625.30  12216.53  126.490 5.0321 117.513 5.3975 8.976906       7.379333  
1 1 1 -21 8   12 o 111.481 3.4598 120120.60  7439.64   126906.80  10541.27  113385.80  10501.33  114.542 4.7759 108.245 5.0373 6.296722       6.941412  
1 1 1 -21 8   13 o 59.689  2.2644 34452.41   2605.52   34452.41   2605.52   0.0000     0.0000    59.689  2.2644 ?       ?      0.000000       2.264413  
1 1 1 -21 8   14 o 62.067  2.3441 37251.09   2804.74   37251.09   2804.74   0.0000     0.0000    62.067  2.3441 ?       ?      0.000000       2.344141  
1 1 1 -21 8   15 o 46.225  2.4264 20689.45   2158.44   20689.45   2158.44   0.0000     0.0000    46.225  2.4264 ?       ?      0.000000       2.426363  
1 1 1 -21 8   16 o 134.919 3.9458 175922.00  10270.02  175922.00  10270.02  0.0000     0.0000    134.919 3.9458 ?       ?      0.000000       3.945789  
1 1 1 -21 8   17 o 40.535  2.3778 15920.01   1853.22   15920.01   1853.22   0.0000     0.0000    40.535  2.3778 ?       ?      0.000000       2.377845  
1 1 1 -21 8   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 8   19 o 80.692  2.8854 62952.46   4489.24   62952.46   4489.24   0.0000     0.0000    80.692  2.8854 ?       ?      0.000000       2.885449  
1 1 1 -21 8   20 o 63.971  2.3592 39568.52   2909.55   39568.52   2909.55   0.0000     0.0000    63.971  2.3592 ?       ?      0.000000       2.359181  
1 1 1 -21 8   21 o 16.628  2.4468 2727.13    762.257   2727.13    762.257   0.0000     0.0000    16.628  2.4468 ?       ?      0.000000       2.446816  
1 1 1 -21 8   22 o 29.064  2.2956 8207.65    1278.05   8207.65    1278.05   0.0000     0.0000    29.064  2.2956 ?       ?      0.000000       2.295597  
1 1 1 -21 9   1  o 53.783  2.5133 27992.02   2603.26   30560.78   3681.16   25422.11   3681.99   56.154  3.4106 51.173  3.7518 4.981163       5.070291  
1 1 1 -21 9   2  o 61.798  2.3067 36928.29   2748.06   35897.90   4393.40   37590.52   3522.14   60.857  3.7565 62.324  2.9345 -1.467686      4.766850  
1 1 1 -21 9   3  o 87.922  3.0320 74732.07   5140.54   81359.30   7260.51   68070.72   7279.17   91.700  4.1103 83.840  4.5124 7.859512       6.103770  
1 1 1 -21 9   4  o 35.647  1.8274 12302.44   1253.84   10757.13   1474.25   16342.73   2383.80   33.297  2.3069 41.028  3.0299 -7.730839      3.808184  
1 1 1 -21 9   5  o 107.027 3.3801 110719.40  6977.62   113546.40  9850.58   107872.40  9885.21   108.337 4.7195 105.583 4.8610 2.753220       6.775224  
1 1 1 -21 9   6  o 49.965  2.0604 24147.18   1983.83   26115.85   3341.64   23075.69   2465.28   51.898  3.3520 48.815  2.6247 3.083019       4.257401  
1 1 1 -21 9   7  o 63.655  2.3504 39178.76   2884.38   38711.20   3718.20   39885.34   4570.80   63.243  3.0533 64.163  3.7045 -0.9198647     4.800642  
1 1 1 -21 9   8  o 68.838  2.7021 45827.87   3585.22   41953.85   5061.18   49729.83   5079.39   65.794  4.0022 71.670  3.6822 -5.876144      5.438372  
1 1 1 -21 9   9  o 167.475 4.6559 271039.41  15044.04  280901.00  21290.97  261206.41  21260.02  170.437 6.4803 164.335 6.7130 6.101700       9.330544  
1 1 1 -21 9   10 o 50.429  2.0912 24598.69   2032.16   26645.42   3434.47   23496.11   2520.78   52.420  3.4112 49.257  2.6598 3.162857       4.325583  
1 1 1 -21 9   11 o 38.720  1.5942 14501.19   1189.55   13111.48   1686.94   15875.64   1677.65   36.772  2.3884 40.490  2.1532 -3.718899      3.215731  
1 1 1 -21 9   12 o 82.082  2.9181 65140.21   4618.44   61884.63   6554.96   68349.52   6508.21   79.942  4.2613 84.037  4.0218 -4.095024      5.859466  
1 1 1 -21 9   13 o 139.297 4.0441 187521.30  10867.54  187521.30  10867.54  0.0000     0.0000    139.297 4.0441 ?       ?      0.000000       4.044072  
1 1 1 -21 9   14 o 49.426  2.4568 23647.23   2337.75   23647.23   2337.75   0.0000     0.0000    49.426  2.4568 ?       ?      0.000000       2.456849  
1 1 1 -21 9   15 o 48.481  2.0500 22735.88   1915.02   22735.88   1915.02   0.0000     0.0000    48.481  2.0500 ?       ?      0.000000       2.050009  
1 1 1 -21 9   16 o 30.726  1.8140 9147.70    1071.62   9147.70    1071.62   0.0000     0.0000    30.726  1.8140 ?       ?      0.000000       1.814045  
1 1 1 -21 9   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 9   18 o 59.579  2.2449 34324.45   2578.32   34324.45   2578.32   0.0000     0.0000    59.579  2.2449 ?       ?      0.000000       2.244871  
1 1 1 -21 9   19 o 115.161 3.5328 128179.60  7847.76   128179.60  7847.76   0.0000     0.0000    115.161 3.5328 ?       ?      0.000000       3.532845  
1 1 1 -21 9   20 o 38.904  2.3336 14666.88   1745.21   14666.88   1745.21   0.0000     0.0000    38.904  2.3336 ?       ?      0.000000       2.333620  
1 1 1 -21 9   21 o 50.405  2.4439 24590.54   2371.88   24590.54   2371.88   0.0000     0.0000    50.405  2.4439 ?       ?      0.000000       2.443912  
1 1 1 -21 9   22 o 28.594  2.2948 7946.02    1256.62   7946.02    1256.62   0.0000     0.0000    28.594  2.2948 ?       ?      0.000000       2.294846  
1 1 1 -21 10  1  o 110.628 3.4645 118292.90  7392.70   113722.30  10447.73  122876.00  10461.99  108.408 5.0038 112.703 4.8178 -4.295570      6.946215  
1 1 1 -21 10  2  o 67.105  2.4314 43538.87   3145.71   42144.50   4916.09   44505.63   4093.45   65.951  3.8769 67.818  3.1339 -1.866882      4.985200  
1 1 1 -21 10  3  o 22.867  1.7005 5076.88    745.563   5849.95    890.061   3258.67    1365.00   24.541  1.8926 18.016  4.0249 6.525082       4.447672  
1 1 1 -21 10  4  o 78.004  2.8574 58831.95   4297.12   58537.66   6067.87   59128.02   6086.28   77.755  4.0549 78.148  4.0466 -0.3925934     5.728628  
1 1 1 -21 10  5  o 44.393  2.3871 19084.55   2038.96   21795.15   2870.97   16326.00   2896.25   47.405  3.1540 40.952  3.7021 6.452885       4.863413  
1 1 1 -21 10  6  o 97.954  3.2027 92748.52   6050.37   83764.21   8538.73   101808.00  8574.40   93.016  4.7693 102.590 4.3376 -9.573265      6.446815  
1 1 1 -21 10  7  o 59.495  2.5626 34242.08   2937.44   35196.73   4140.18   33274.41   4168.30   60.268  3.5732 58.585  3.7031 1.682949       5.145934  
1 1 1 -21 10  8  o 147.289 4.2130 209649.50  11971.42  195571.41  16920.92  223758.30  16939.37  142.182 6.1772 152.117 5.7767 -9.935104      8.457401  
1 1 1 -21 10  9  o 80.964  2.9028 63378.08   4531.46   62108.71   6417.32   64640.45   6399.61   80.092  4.1632 81.717  4.0680 -1.625206      5.820696  
1 1 1 -21 10  10 o 51.325  2.4694 25494.92   2440.47   25548.92   3469.46   25442.03   3433.52   51.318  3.5222 51.212  3.4926 0.1059418      4.960221  
1 1 1 -21 10  11 o 66.942  2.6759 43340.19   3452.44   44275.57   4907.98   42423.98   4857.39   67.609  3.7739 66.174  3.8171 1.435776       5.367767  
1 1 1 -21 10  12 o 62.681  2.3136 37989.59   2795.87   39999.57   3623.04   35030.40   4396.05   64.295  2.9255 60.111  3.8064 4.184254       4.800774  
1 1 1 -21 10  13 o 123.331 3.7113 147006.70  8829.54   147006.70  8829.54   0.0000     0.0000    123.331 3.7113 ?       ?      0.000000       3.711340  
1 1 1 -21 10  14 o 108.254 3.4101 113270.90  7120.37   113270.90  7120.37   0.0000     0.0000    108.254 3.4101 ?       ?      0.000000       3.410131  
1 1 1 -21 10  15 o 87.675  4.2775 74401.84   7220.69   74401.84   7220.69   0.0000     0.0000    87.675  4.2775 ?       ?      0.000000       4.277463  
1 1 1 -21 10  16 o 7.2214  2.5075 449.272    427.411   449.272    427.411   0.0000     0.0000    7.2214  2.5075 ?       ?      0.000000       2.507488  
1 1 1 -21 10  17 o 83.019  2.8226 66627.30   4518.85   66627.30   4518.85   0.0000     0.0000    83.019  2.8226 ?       ?      0.000000       2.822634  
1 1 1 -21 10  18 o 78.490  2.8494 59565.63   4311.91   59565.63   4311.91   0.0000     0.0000    78.490  2.8494 ?       ?      0.000000       2.849375  
1 1 1 -21 10  19 o 58.739  2.5460 33378.86   2881.29   33378.86   2881.29   0.0000     0.0000    58.739  2.5460 ?       ?      0.000000       2.546022  
1 1 1 -21 10  20 o 44.551  2.3834 19220.09   2043.19   19220.09   2043.19   0.0000     0.0000    44.551  2.3834 ?       ?      0.000000       2.383446  
1 1 1 -21 10  21 o 96.128  3.1668 89323.62   5870.98   89323.62   5870.98   0.0000     0.0000    96.128  3.1668 ?       ?      0.000000       3.166844  
1 1 1 -21 11  1  o 18.655  2.3985 3415.74    844.128   2521.39    1194.86   4306.86    1192.70   15.847  3.9249 20.901  3.0443 -5.053226      4.967131  
1 1 1 -21 11  2  o 57.463  2.5614 31947.64   2835.33   36592.62   4013.95   27321.95   4005.60   61.466  3.3947 53.047  3.9381 8.418877       5.199244  
1 1 1 -21 11  3  o 38.430  1.5236 14282.82   1128.53   12018.47   1604.18   16501.44   1587.90   35.200  2.3737 41.291  1.9972 -6.091087      3.102182  
1 1 1 -21 11  4  o 49.287  2.4597 23514.74   2333.79   27884.59   3305.02   19168.79   3295.97   53.642  3.2049 44.385  3.8842 9.256977       5.035772  
1 1 1 -21 11  5  o 128.891 3.8296 160557.41  9521.93   159965.09  13463.81  161150.20  13468.27  128.595 5.4337 129.072 5.4152 -0.4770966     7.671313  
1 1 1 -21 11  6  o 74.629  2.6242 53846.42   3776.21   51525.93   5025.10   56856.76   5723.53   72.961  3.5773 76.636  3.8798 -3.675285      5.277301  
1 1 1 -21 11  7  o 47.920  2.4190 22229.58   2231.36   21337.62   3140.70   23138.69   3170.74   46.878  3.4943 48.835  3.3829 -1.956764      4.863590  
1 1 1 -21 11  8  o 48.812  2.0212 23046.23   1901.17   22980.80   2348.25   23170.71   3238.97   48.720  2.5042 48.864  3.4546 -0.1435089     4.266760  
1 1 1 -21 11  9  o 54.185  2.5058 28411.02   2615.00   27204.54   3702.15   29612.31   3694.19   52.954  3.6424 55.269  3.4787 -2.314857      5.036691  
1 1 1 -21 11  10 o 33.462  2.3342 10864.77   1498.96   11018.94   2134.05   10714.64   2105.92   33.616  3.3310 33.144  3.3354 0.4724960      4.713842  
1 1 1 -21 11  11 o 88.232  3.0259 75258.98   5148.29   75673.67   7308.50   74850.53   7253.38   88.422  4.2928 87.939  4.2839 0.4829178      6.064601  
1 1 1 -21 11  12 o 104.925 3.3422 106413.00  6763.76   96685.63   9599.11   116005.00  9532.05   99.940  4.9893 109.514 4.5167 -9.573677      6.730021  
1 1 1 -21 11  13 o 21.473  3.5479 4570.65    1419.94   4570.65    1419.94   0.0000     0.0000    21.473  3.5479 ?       ?      0.000000       3.547915  
1 1 1 -21 11  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 11  15 o 90.490  3.0728 79159.58   5362.12   79159.58   5362.12   0.0000     0.0000    90.490  3.0728 ?       ?      0.000000       3.072813  
1 1 1 -21 11  16 o 77.986  2.8502 58804.53   4285.38   58804.53   4285.38   0.0000     0.0000    77.986  2.8502 ?       ?      0.000000       2.850195  
1 1 1 -21 11  17 o 108.034 3.3944 112810.50  7073.19   112810.50  7073.19   0.0000     0.0000    108.034 3.3944 ?       ?      0.000000       3.394412  
1 1 1 -21 11  18 o 64.995  2.6383 40857.30   3304.67   40857.30   3304.67   0.0000     0.0000    64.995  2.6383 ?       ?      0.000000       2.638300  
1 1 1 -21 11  19 o 84.030  2.9453 68264.88   4772.24   68264.88   4772.24   0.0000     0.0000    84.030  2.9453 ?       ?      0.000000       2.945319  
1 1 1 -21 11  20 o 53.052  2.4795 27236.52   2533.29   27236.52   2533.29   0.0000     0.0000    53.052  2.4795 ?       ?      0.000000       2.479455  
1 1 1 -21 12  1  f 67.455  2.6944 44006.59   3502.97   40094.69   4941.30   47958.79   4966.69   64.314  3.9981 70.379  3.6668 -6.065331      5.425022  
1 1 1 -21 12  2  o 76.486  2.6753 56557.50   3945.62   54937.36   5273.28   58618.20   5947.20   75.341  3.6350 77.813  3.9707 -2.472298      5.383300  
1 1 1 -21 12  3  o 103.641 3.3315 103828.00  6659.45   107513.90  9422.91   100150.00  9412.85   105.417 4.6399 101.728 4.8048 3.689110       6.679458  
1 1 1 -21 12  4  o 44.565  2.4171 19233.74   2072.47   16225.71   2934.94   22225.29   2926.90   40.819  3.7655 47.870  3.1841 -7.051247      4.931317  
1 1 1 -21 12  5  o 29.154  1.4147 8226.60    794.118   7123.02    1125.19   9321.83    1120.93   27.073  2.1702 31.014  1.8803 -3.940432      2.871516  
1 1 1 -21 12  6  o 62.447  2.3559 37708.96   2836.10   41152.34   4505.90   35449.80   3649.75   65.184  3.5933 60.510  3.1339 4.673882       4.767971  
1 1 1 -21 12  7  o 48.557  1.7513 22796.60   1639.62   22900.37   2328.76   22694.60   2308.91   48.636  2.4876 48.417  2.4776 0.2190590      3.510954  
1 1 1 -21 12  8  f 86.527  2.9986 72381.09   5003.07   74525.62   7071.22   70231.47   7079.62   87.753  4.1846 85.174  4.3181 2.578224       6.013072  
1 1 1 -21 12  9  o 118.670 3.6124 136108.20  8269.04   138229.50  11693.20  133986.09  11695.18  119.539 5.0767 117.683 5.1585 1.856018       7.237608  
1 1 1 -21 12  10 f 11.795  2.8179 1397.75    633.087   1198.83    909.713   1584.57    881.589   11.323  3.6546 12.625  3.4962 -1.302389      5.057604  
1 1 1 -21 12  11 o 96.942  3.1853 90843.73   5955.22   88199.97   8447.81   93455.38   8396.34   95.462  4.5958 98.279  4.4353 -2.816696      6.386937  
1 1 1 -21 12  12 o 88.033  4.2961 75010.13   7281.77   75010.13   7281.77   0.0000     0.0000    88.033  4.2961 ?       ?      0.000000       4.296129  
1 1 1 -21 12  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 12  14 o 82.528  2.8095 65843.14   4471.25   65843.14   4471.25   0.0000     0.0000    82.528  2.8095 ?       ?      0.000000       2.809503  
1 1 1 -21 12  15 o 45.422  1.6655 19949.10   1458.46   19949.10   1458.46   0.0000     0.0000    45.422  1.6655 ?       ?      0.000000       1.665452  
1 1 1 -21 12  16 o 57.127  2.2081 31559.27   2431.48   31559.27   2431.48   0.0000     0.0000    57.127  2.2081 ?       ?      0.000000       2.208110  
1 1 1 -21 12  17 o 98.332  3.2124 93465.23   6092.21   93465.23   6092.21   0.0000     0.0000    98.332  3.2124 ?       ?      0.000000       3.212439  
1 1 1 -21 12  18 o 89.860  3.0535 78060.23   5291.25   78060.23   5291.25   0.0000     0.0000    89.860  3.0535 ?       ?      0.000000       3.053484  
1 1 1 -21 12  19 o 120.340 3.6442 139964.80  8459.52   139964.80  8459.52   0.0000     0.0000    120.340 3.6442 ?       ?      0.000000       3.644233  
1 1 1 -21 12  20 o 46.157  2.4036 20627.49   2135.15   20627.49   2135.15   0.0000     0.0000    46.157  2.4036 ?       ?      0.000000       2.403597  
1 1 1 -21 13  1  f 33.132  2.3230 10651.64   1476.92   13947.42   2082.97   7319.48    2094.43   37.897  2.8673 27.227  4.1112 10.67023       5.012355  
1 1 1 -21 13  2  o 91.423  3.0433 80795.45   5365.63   91494.16   7760.71   70998.09   7426.60   97.253  4.1416 85.629  4.5068 11.62370       6.120772  
1 1 1 -21 13  3  o 41.587  2.3857 16755.23   1908.01   19124.73   2701.94   14398.32   2694.75   44.391  3.1727 38.440  3.6747 5.950882       4.854826  
1 1 1 -21 13  4  o 144.378 4.3446 201461.80  12099.89  193905.59  17977.18  207720.00  16360.50  141.555 6.5942 146.555 5.7919 -5.000122      8.776666  
1 1 1 -21 13  5  o 32.860  2.3328 10478.67   1470.71   11330.40   2088.80   9641.31    2071.12   34.104  3.2092 31.407  3.4726 2.696991       4.728378  
1 1 1 -21 13  6  o 20.695  1.7361 4164.44    687.461   4729.76    823.143   2860.91    1249.94   22.046  1.9536 16.876  3.9117 5.170027       4.372453  
1 1 1 -21 13  7  f 37.545  2.3450 13664.54   1691.80   14227.71   2399.53   13107.86   2385.67   38.245  3.2804 36.686  3.4062 1.558949       4.728991  
1 1 1 -21 13  8  o 69.582  2.4965 46812.02   3349.30   46964.93   4406.35   46602.78   5154.39   69.663  3.2845 69.364  3.8631 0.2995071      5.070630  
1 1 1 -21 13  9  o 58.670  2.5591 33301.14   2892.58   31578.45   4090.19   35024.73   4091.26   57.065  3.7319 60.122  3.5393 -3.057533      5.143340  
1 1 1 -21 13  10 o 61.665  2.5930 36783.10   3081.02   40642.16   4370.70   32971.29   4343.87   64.782  3.5066 58.305  3.8799 6.476444       5.229702  
1 1 1 -21 13  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 13  12 o 38.485  1.7816 14332.27   1320.51   14306.43   1579.67   14392.21   2406.10   38.432  2.1367 38.468  3.2698 -0.3586197E-01 3.906020  
1 1 1 -21 13  13 o 16.034  2.3633 2535.93    709.891   3494.39    1042.95   1708.57    969.000   18.794  2.9723 13.123  3.6771 5.670432       4.728142  
1 1 1 -21 13  14 o 34.847  2.3215 11777.37   1553.38   11777.37   1553.38   0.0000     0.0000    34.847  2.3215 ?       ?      0.000000       2.321501  
1 1 1 -21 13  15 o 79.662  2.8873 61358.88   4434.57   61358.88   4434.57   0.0000     0.0000    79.662  2.8873 ?       ?      0.000000       2.887265  
1 1 1 -21 13  16 o 37.165  2.3325 13389.98   1665.65   13389.98   1665.65   0.0000     0.0000    37.165  2.3325 ?       ?      0.000000       2.332457  
1 1 1 -21 13  17 o 76.654  2.6648 56806.09   3938.88   56806.09   3938.88   0.0000     0.0000    76.654  2.6648 ?       ?      0.000000       2.664828  
1 1 1 -21 13  18 o 18.904  2.3459 3503.65    838.056   3503.65    838.056   0.0000     0.0000    18.904  2.3459 ?       ?      0.000000       2.345926  
1 1 1 -21 13  19 o 24.488  2.2874 5840.99    1069.23   5840.99    1069.23   0.0000     0.0000    24.488  2.2874 ?       ?      0.000000       2.287383  
1 1 1 -21 14  1  o 63.226  2.3324 38653.15   2843.03   40016.01   3654.69   36564.46   4524.42   64.307  2.9507 61.417  3.8337 2.890778       4.837743  
1 1 1 -21 14  2  o 24.995  2.3152 6084.23    1104.86   6056.59    1559.21   6112.10    1565.83   24.822  3.3371 24.938  3.3348 -0.1157875     4.717779  
1 1 1 -21 14  3  o 49.415  1.9989 23617.04   1903.59   24779.78   2342.76   21357.71   3265.72   50.601  2.4043 46.890  3.6348 3.711395       4.357978  
1 1 1 -21 14  4  o 84.854  2.9883 69612.32   4889.41   68727.13   6917.38   70496.13   6911.97   84.258  4.2650 85.341  4.2068 -1.083107      5.990633  
1 1 1 -21 14  5  o 110.235 3.4944 117455.40  7429.62   116958.40  10624.38  117931.00  10393.57  109.942 5.0171 110.405 4.8868 -0.4629745     7.003735  
1 1 1 -21 14  6  o 93.001  3.1302 83612.43   5614.00   86963.03   7957.34   80291.89   7921.57   94.800  4.3581 91.076  4.5179 3.724495       6.277266  
1 1 1 -21 14  7  o 77.958  2.6977 58754.53   4055.30   59110.66   5450.99   58313.09   6068.73   78.157  3.6213 77.605  4.0635 0.5521011      5.442906  
1 1 1 -21 14  8  o 49.440  2.4541 23660.79   2335.82   23514.71   3312.84   23805.21   3293.96   49.223  3.5080 49.531  3.4655 -0.3076477     4.931054  
1 1 1 -21 14  9  o 37.822  3.3286 13919.98   2406.52   13919.98   2406.52   0.0000     0.0000    37.822  3.3286 ?       ?      0.000000       3.328623  
1 1 1 -21 14  10 o 65.260  3.7426 41259.26   4697.03   0.0000     0.0000    41259.26   4697.03   ?       ?      65.260  3.7426 0.000000       3.742579  
1 1 1 -21 14  11 o 63.731  2.3469 39272.70   2883.57   38990.35   3738.61   39687.33   4530.50   63.471  3.0590 64.004  3.6808 -0.5333595     4.786028  
1 1 1 -21 14  12 o 51.379  2.4464 25547.52   2420.39   26667.21   3444.00   24454.79   3402.28   52.441  3.4193 50.201  3.5319 2.239891       4.915923  
1 1 1 -21 14  13 o 22.055  2.2512 4745.90    945.428   4455.50    1368.39   5011.13    1307.75   21.207  3.4604 22.572  3.0803 -1.365520      4.632772  
1 1 1 -21 14  14 o 65.245  2.6590 41173.70   3343.33   41173.70   3343.33   0.0000     0.0000    65.245  2.6590 ?       ?      0.000000       2.658950  
1 1 1 -21 14  15 o 32.810  1.7379 10423.75   1097.22   10423.75   1097.22   0.0000     0.0000    32.810  1.7379 ?       ?      0.000000       1.737857  
1 1 1 -21 14  16 o 30.760  2.2990 9187.58    1355.83   9187.58    1355.83   0.0000     0.0000    30.760  2.2990 ?       ?      0.000000       2.298990  
1 1 1 -21 14  17 o 20.838  2.3189 4244.96    917.422   4244.96    917.422   0.0000     0.0000    20.838  2.3189 ?       ?      0.000000       2.318915  
1 1 1 -21 14  18 f 50.613  2.4557 24793.54   2393.08   24793.54   2393.08   0.0000     0.0000    50.613  2.4557 ?       ?      0.000000       2.455655  
1 1 1 -21 15  1  f 105.406 3.3640 107392.60  6839.10   119655.10  9644.74   94990.78   9699.38   111.227 4.4993 99.053  5.0875 12.17384       6.791642  
1 1 1 -21 15  2  o 89.753  2.9126 77867.16   5041.79   79474.51   7128.79   76258.57   7131.53   90.630  4.0835 88.770  4.1716 1.860519       5.837559  
1 1 1 -21 15  3  o 47.272  2.4354 21634.93   2215.85   19226.94   3122.91   24076.44   3144.58   44.472  3.6688 49.826  3.2863 -5.354164      4.925450  
1 1 1 -21 15  4  o 6.1362  2.3846 222.143    405.125   396.768    620.814   92.625     534.657   7.7830  2.9707 6.3906  2.6479 1.392416       3.979488  
1 1 1 -21 15  5  f 44.211  2.4131 18929.77   2052.46   17982.87   2905.65   19872.74   2899.60   43.010  3.5292 45.243  3.3422 -2.232262      4.860635  
1 1 1 -21 15  6  o 76.452  2.6709 56507.48   3937.36   55792.59   5269.59   57411.03   5924.25   75.928  3.6040 77.004  3.9974 -1.076424      5.382233  
1 1 1 -21 15  7  f 108.150 3.4419 113055.10  7179.52   118590.60  10096.39  107392.80  10211.33  110.721 4.7327 105.340 5.0341 5.380981       6.909445  
1 1 1 -21 15  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 15  9  o 63.012  2.6239 38405.75   3186.00   40578.44   4519.50   36259.42   4492.00   64.724  3.6303 61.160  3.8223 3.564537       5.271498  
1 1 1 -21 15  10 o 82.156  2.7800 65248.55   4404.32   68406.16   5990.72   61534.24   6497.38   84.087  3.6982 79.716  4.2357 4.370705       5.622932  
1 1 1 -21 15  11 o 37.260  2.3129 13457.44   1656.12   12933.06   2358.92   13967.13   2325.65   36.440  3.3909 37.897  3.2078 -1.456867      4.667793  
1 1 1 -21 15  12 o 67.227  2.6656 43708.37   3453.92   43707.02   4909.20   43709.70   4860.33   67.171  3.7999 67.175  3.7615 -0.4219055E-02 5.346819  
1 1 1 -21 15  13 o 60.058  2.5570 34892.42   2958.94   34375.99   4213.22   35395.04   4156.51   59.552  3.6814 60.438  3.5771 -0.8858337     5.133079  
1 1 1 -21 15  14 o 28.963  2.2965 8151.18    1274.02   8151.18    1274.02   0.0000     0.0000    28.963  2.2965 ?       ?      0.000000       2.296485  
1 1 1 -21 15  15 o 32.258  2.3045 10099.39   1426.21   10099.39   1426.21   0.0000     0.0000    32.258  2.3045 ?       ?      0.000000       2.304533  
1 1 1 -21 15  16 o 48.108  2.4317 22404.53   2251.82   22404.53   2251.82   0.0000     0.0000    48.108  2.4317 ?       ?      0.000000       2.431652  
1 1 1 -21 15  17 o 54.313  2.5012 28544.47   2616.42   28544.47   2616.42   0.0000     0.0000    54.313  2.5012 ?       ?      0.000000       2.501171  
1 1 1 -21 16  1  o 70.159  2.7361 47602.39   3700.10   48420.19   5205.38   46767.18   5260.51   70.710  3.8262 69.482  3.9364 1.227211       5.489552  
1 1 1 -21 16  2  o 73.703  2.7933 52528.68   3968.67   52015.61   5588.04   53050.86   5637.39   73.288  3.9629 74.016  3.9583 -0.7280731     5.601123  
1 1 1 -21 16  3  o 73.206  2.5707 51811.74   3628.70   55082.51   4798.06   47441.12   5546.42   75.456  3.3006 69.972  4.1227 5.483559       5.281205  
1 1 1 -21 16  4  o 73.875  2.8023 52774.22   3990.80   58581.97   5632.04   46917.50   5655.73   77.799  3.7597 69.577  4.2291 8.222107       5.658648  
1 1 1 -21 16  5  o 53.285  2.5101 27477.25   2575.72   28961.43   3640.62   25989.81   3644.62   54.656  3.4670 51.750  3.6706 2.905842       5.049091  
1 1 1 -21 16  6  o 14.315  3.4803 2058.29    952.686   2058.29    952.686   0.0000     0.0000    14.315  3.4803 ?       ?      0.000000       3.480324  
1 1 1 -21 16  7  o 7.0844  2.7826 273.736    556.476   0.0000     0.0000    273.736    556.476   ?       ?      7.0844  2.7826 0.000000       2.782557  
1 1 1 -21 16  8  o 42.936  2.3925 17856.21   1975.98   17738.05   2807.54   17972.20   2781.55   42.722  3.4317 43.010  3.3758 -0.2872772     4.813803  
1 1 1 -21 16  9  o 45.828  1.9613 20316.86   1731.80   19814.84   2114.24   21340.48   3019.00   45.235  2.4291 46.891  3.3560 -1.656830      4.142869  
1 1 1 -21 16  10 o 59.682  2.5757 34457.84   2961.65   32822.62   4214.12   36053.75   4163.15   58.180  3.7709 61.002  3.5492 -2.821270      5.178478  
1 1 1 -21 16  11 o 16.324  2.3947 2628.00    732.496   1948.68    1050.01   3272.01    1022.36   13.979  3.7934 18.166  3.0202 -4.186080      4.848911  
1 1 1 -21 16  12 o 59.413  2.5529 34148.38   2922.35   38274.14   4166.44   30153.15   4100.00   62.864  3.4451 55.750  3.8314 7.114162       5.152501  
1 1 1 -21 16  13 o 36.826  3.3162 13201.34   2333.21   13201.34   2333.21   0.0000     0.0000    36.826  3.3162 ?       ?      0.000000       3.316207  
1 1 1 -21 16  14 o 72.890  2.7769 51376.96   3901.79   51376.96   3901.79   0.0000     0.0000    72.890  2.7769 ?       ?      0.000000       2.776899  
1 1 1 -21 16  15 o 26.723  2.2928 6946.11    1171.83   6946.11    1171.83   0.0000     0.0000    26.723  2.2928 ?       ?      0.000000       2.292820  
1 1 1 -21 16  16 o 35.522  2.3153 12235.91   1579.68   12235.91   1579.68   0.0000     0.0000    35.522  2.3153 ?       ?      0.000000       2.315339  
1 1 1 -21 17  1  o 69.514  2.7299 46732.56   3657.67   49091.21   5144.65   44321.70   5201.27   71.203  3.7546 67.632  4.0001 3.571465       5.486176  
1 1 1 -21 17  2  o 98.482  3.2330 93751.54   6140.45   101538.50  8652.56   85850.69   8715.59   102.451 4.3833 94.169  4.8084 8.282829       6.506463  
1 1 1 -21 17  3  o 89.631  3.0693 77665.42   5305.00   81215.90   7474.93   74062.24   7530.19   91.613  4.2364 87.464  4.4729 4.148521       6.160681  
1 1 1 -21 17  4  o 29.364  3.2865 8429.97    1831.76   8429.97    1831.76   0.0000     0.0000    29.364  3.2865 ?       ?      0.000000       3.286501  
1 1 1 -21 17  5  o 80.846  4.1432 63278.75   6447.31   0.0000     0.0000    63278.75   6447.31   ?       ?      80.846  4.1432 0.000000       4.143239  
1 1 1 -21 17  6  o 55.098  2.5275 29375.42   2682.22   27774.55   3789.62   30982.41   3796.86   53.505  3.6901 56.537  3.4946 -3.031750      5.082227  
1 1 1 -21 17  7  o 11.767  2.6312 1390.10    582.888   1171.78    815.755   1617.85    833.179   11.066  3.4475 12.716  3.3475 -1.650299      4.805317  
1 1 1 -21 17  8  o 58.777  2.5762 33423.75   2917.15   33326.59   4142.17   33519.36   4108.98   58.633  3.6766 58.806  3.6359 -0.1725235     5.170812  
1 1 1 -21 17  9  o 71.264  2.5342 49101.36   3482.12   49248.84   4601.61   48903.77   5326.46   71.338  3.3495 71.059  3.8963 0.2787933      5.138108  
1 1 1 -21 17  10 o 48.766  2.4419 23020.80   2292.39   22218.80   3271.53   23794.40   3213.12   47.836  3.5670 49.525  3.3797 -1.689304      4.913844  
1 1 1 -21 17  11 o 36.405  2.3134 12849.11   1618.02   14500.17   2319.42   11283.97   2258.27   38.624  3.1365 34.006  3.4880 4.617962       4.690812  
1 1 1 -21 17  12 o 68.098  2.6819 44847.41   3520.07   50635.45   5024.91   39270.01   4932.62   72.325  3.6090 63.644  4.0339 8.680454       5.412708  
1 1 1 -21 17  13 o 28.338  3.2967 7858.92    1770.48   7858.92    1770.48   0.0000     0.0000    28.338  3.2967 ?       ?      0.000000       3.296651  
1 1 1 -21 17  14 o 80.372  2.9068 62456.30   4504.42   62456.30   4504.42   0.0000     0.0000    80.372  2.9068 ?       ?      0.000000       2.906835  
1 1 1 -21 17  15 o 10.784  2.6175 1168.15    539.568   1168.15    539.568   0.0000     0.0000    10.784  2.6175 ?       ?      0.000000       2.617547  
1 1 1 -21 18  1  o 51.187  2.4786 25359.20   2442.85   26590.70   3428.82   24089.77   3481.20   52.366  3.4091 49.815  3.6438 2.550949       4.989902  
1 1 1 -21 18  2  o 37.334  2.3603 13512.69   1693.06   12539.92   2360.52   14543.28   2429.67   35.871  3.4499 38.670  3.2845 -2.798264      4.763417  
1 1 1 -21 18  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -21 18  4  o 77.703  2.8612 58379.73   4286.19   52854.04   6031.01   64018.91   6092.63   73.862  4.2459 81.331  3.8903 -7.469048      5.758636  
1 1 1 -21 18  5  o 75.884  2.8308 55680.22   4141.25   53788.65   5835.04   57600.01   5878.41   74.524  4.0697 77.133  3.9596 -2.608498      5.678103  
1 1 1 -21 18  6  o 54.682  2.5190 28933.99   2653.03   27906.62   3741.24   29973.21   3762.75   53.636  3.6333 55.603  3.5222 -1.966454      5.060299  
1 1 1 -21 18  7  o 43.972  2.3964 18725.76   2027.30   18794.08   2864.79   18657.23   2869.30   43.986  3.3988 43.824  3.4173 0.1628418      4.819725  
1 1 1 -21 18  8  o 16.884  2.4190 2808.80    766.264   3099.74    1081.48   2515.50    1085.86   17.632  3.2973 15.825  3.6303 1.806853       4.904219  
1 1 1 -21 18  9  o 69.558  2.4921 46778.69   3342.27   47005.60   4394.99   46467.49   5146.94   69.694  3.2745 69.263  3.8632 0.4312820      5.064242  
1 1 1 -21 18  10 o 50.329  2.0663 24500.28   2004.09   23644.70   2487.16   26084.11   3383.99   49.415  2.6156 51.863  3.3973 -2.448002      4.287545  
1 1 1 -21 18  11 o 97.655  3.1713 92182.21   5972.96   90105.05   8406.84   94299.58   8487.82   96.493  4.5239 98.721  4.4635 -2.227989      6.355245  
1 1 1 -21 18  12 o 26.899  2.2697 7036.36    1168.06   7969.23    1681.71   6166.85    1623.59   28.561  3.0986 25.036  3.4496 3.524624       4.636887  
1 1 1 -21 18  13 o 25.686  3.3253 6477.19    1610.83   6477.19    1610.83   0.0000     0.0000    25.686  3.3253 ?       ?      0.000000       3.325316  
1 1 1 -21 18  14 o 79.804  2.9037 61578.11   4467.74   61578.11   4467.74   0.0000     0.0000    79.804  2.9037 ?       ?      0.000000       2.903731  
1 1 1 -21 19  1  o 58.027  3.6180 32639.73   4034.25   32639.73   4034.25   0.0000     0.0000    58.027  3.6180 ?       ?      0.000000       3.618000  
1 1 1 -21 19  2  o 58.518  3.6943 33197.55   4153.67   0.0000     0.0000    33197.55   4153.67   ?       ?      58.518  3.6943 0.000000       3.694330  
1 1 1 -21 19  3  f 41.994  2.3924 17084.01   1932.17   16475.71   2705.34   17717.38   2760.50   41.164  3.4344 42.702  3.3748 -1.538116      4.815029  
1 1 1 -21 19  4  o 23.579  2.3421 5421.53    1052.44   4495.17    1462.82   6415.55    1515.31   21.270  3.6952 25.585  3.1320 -4.315258      4.843964  
1 1 1 -21 19  5  o 33.012  2.3206 10574.92   1470.00   9448.60    2060.83   11741.60   2097.43   31.086  3.4932 34.727  3.1621 -3.641680      4.711822  
1 1 1 -21 19  6  o 74.846  2.8120 54168.53   4057.34   53572.91   5721.85   54770.89   5754.17   74.378  3.9982 75.209  3.9758 -0.8305740     5.638493  
1 1 1 -21 19  7  o 26.158  2.3018 6658.29    1150.95   6688.71    1622.92   6627.52    1632.50   26.113  3.2912 25.986  3.3293 0.1264000      4.681464  
1 1 1 -21 19  8  o 60.699  2.5935 35641.26   3033.10   36171.77   4288.95   35110.50   4289.96   61.096  3.6517 60.186  3.7089 0.9096718      5.204885  
1 1 1 -21 19  9  o 45.714  2.4055 20234.79   2116.22   21168.49   3000.81   19310.99   2984.84   46.702  3.3494 44.583  3.4946 2.118210       4.840572  
1 1 1 -21 19  10 o 88.220  3.0304 75239.36   5155.19   77835.53   7322.12   72687.49   7259.37   89.682  4.2397 86.653  4.3519 3.028923       6.075685  
1 1 1 -21 19  11 o 21.985  2.2821 4717.32    954.842   6540.10    1373.64   3013.10    1328.21   25.875  2.7931 17.318  4.0449 8.556671       4.915558  
1 1 1 -21 19  12 o 25.337  2.2701 6248.39    1099.02   5811.26    1580.62   6657.52    1529.16   24.287  3.4683 26.074  3.0972 -1.787180      4.649901  
1 1 1 -21 20  1  o 108.867 3.4312 114557.70  7204.87   111576.80  10133.38  117605.10  10246.00  107.383 4.8993 110.255 4.8237 -2.871941      6.875401  
1 1 1 -21 20  2  o 59.744  2.5923 34531.18   2983.85   35653.09   4173.50   33358.05   4267.67   60.659  3.5786 58.654  3.7879 2.004986       5.210952  
1 1 1 -21 20  3  o 47.135  2.4410 21510.42   2214.44   19104.14   3100.70   24015.37   3163.63   44.330  3.6543 49.761  3.3109 -5.431057      4.931150  
1 1 1 -21 20  4  o 64.042  2.6556 39670.79   3277.24   40677.59   4604.15   38636.78   4665.90   64.800  3.6944 63.139  3.8448 1.660824       5.332108  
1 1 1 -21 20  5  o 39.992  2.3695 15497.46   1821.78   15063.34   2560.13   15942.79   2592.97   39.350  3.4023 40.495  3.3454 -1.145481      4.771524  
1 1 1 -21 20  6  o 68.871  2.7179 45872.37   3607.84   46726.84   5084.07   45005.56   5120.63   69.460  3.8046 68.159  3.9066 1.301033       5.453105  
1 1 1 -21 20  7  o 13.909  2.5312 1926.48    654.867   1975.80    919.049   1875.62    933.361   14.026  3.4235 13.679  3.5145 0.3463669      4.906311  
1 1 1 -21 20  8  o 45.281  2.4023 19854.34   2093.24   20192.85   2956.62   19514.14   2963.97   45.605  3.3811 44.822  3.4507 0.7825546      4.831048  
1 1 1 -21 20  9  o 58.620  2.5608 33244.16   2892.00   35720.49   4090.32   30768.84   4089.48   60.721  3.5030 56.322  3.7817 4.398666       5.154791  
1 1 1 -21 20  10 o 53.451  2.4812 27647.40   2554.27   31043.38   3630.90   24320.18   3593.96   56.602  3.3364 50.046  3.7457 6.555828       5.016201  
1 1 1 -21 20  11 o 33.971  2.2869 11194.12   1491.60   10226.46   2129.60   12126.00   2089.85   32.359  3.4615 35.302  3.0968 -2.942799      4.644581  
1 1 1 -21 21  1  o 55.504  2.5492 29809.91   2725.16   31670.56   3809.18   27859.11   3900.36   57.165  3.4667 53.579  3.7940 3.585709       5.139295  
1 1 1 -21 21  2  o 66.263  2.6846 42467.44   3428.32   38236.96   4801.81   46866.14   4896.34   62.802  3.9796 69.571  3.6571 -6.769630      5.404812  
1 1 1 -21 21  3  o 82.252  2.9438 65411.07   4668.60   66437.94   6556.93   64355.23   6648.82   82.846  4.1111 81.528  4.2374 1.318604       5.903957  
1 1 1 -21 21  4  o 61.838  2.6245 36990.78   3127.06   38016.08   4388.30   35933.03   4457.18   62.640  3.6433 60.883  3.8099 1.756489       5.271526  
1 1 1 -21 21  5  f 28.265  2.3226 7766.31    1256.61   8664.00    1768.24   6850.36    1786.13   29.791  3.1196 26.392  3.5980 3.399418       4.762068  
1 1 1 -21 21  6  o 95.082  3.1668 87393.27   5806.82   92074.63   8190.87   82663.08   8233.48   97.552  4.3587 92.408  4.6284 5.143707       6.357696  
1 1 1 -21 21  7  o 15.597  2.4789 2407.26    721.732   2282.11    1021.12   2532.19    1020.24   15.072  3.5645 15.889  3.4259 -0.8172207     4.943945  
1 1 1 -21 21  8  o 31.791  2.2996 9810.31    1402.31   10210.59   1978.26   9406.04    1988.11   32.360  3.2077 31.028  3.3720 1.331507       4.654046  
1 1 1 -21 21  9  o 28.702  2.2761 8004.73    1251.33   7307.11    1772.76   8697.46    1766.54   27.293  3.4395 29.851  3.1099 -2.557262      4.637015  
1 1 1 -21 22  1  o 33.433  2.3633 10847.19   1516.07   8072.81    2103.79   13844.63   2186.72   28.651  3.9037 37.744  3.0253 -9.093683      4.938712  
1 1 1 -21 22  2  o 67.655  2.7148 44269.44   3539.92   46798.89   4960.38   41644.32   5053.32   69.519  3.7082 65.549  4.0111 3.969536       5.462554  
1 1 1 -21 22  3  o 57.050  2.5645 31491.44   2818.26   33533.67   3948.31   29370.14   4024.01   58.827  3.4911 55.019  3.8107 3.807915       5.168111  
1 1 1 -21 22  4  o 74.278  2.8105 53351.00   4024.34   53902.04   5648.40   52782.92   5735.14   74.610  3.9340 73.824  4.0381 0.7863922      5.637576  
1 1 1 -21 22  5  o 89.593  3.0681 77599.13   5300.73   79591.51   7459.78   75567.18   7533.49   90.689  4.2714 88.353  4.4293 2.335442       6.153284  
1 1 1 -21 22  6  o 72.631  2.7768 51012.09   3887.71   53894.62   5476.72   48084.21   5519.63   74.612  3.8135 70.449  4.0744 4.162354       5.580642  
1 1 1 -21 22  7  o 27.443  2.3034 7323.63    1209.51   7915.05    1708.62   6729.60    1712.39   28.455  3.1626 26.170  3.4739 2.284697       4.697851  
1 1 1 -21 23  1  o 25.236  2.4044 6205.55    1157.68   6220.91    1610.98   6189.16    1664.76   25.154  3.4036 25.070  3.5366 0.8323860E-01  4.908340  
1 1 1 -21 23  2  o 29.981  2.3592 8733.34    1354.96   9829.34    1888.66   7571.01    1944.98   31.752  3.1202 27.753  3.7227 3.998919       4.857378  
1 1 1 -21 23  3  o 62.191  2.6317 37413.47   3153.67   36501.16   4416.92   38362.23   4504.29   61.369  3.7447 62.921  3.7235 -1.551979      5.280822  
1 1 1 -21 23  4  o 72.396  2.7839 50683.51   3884.89   52979.29   5451.83   48315.19   5537.29   73.973  3.8293 70.619  4.0775 3.354179       5.593753  
1 1 1 -20 -12 12 o 50.669  2.5421 24853.29   2479.56   24853.29   2479.56   0.0000     0.0000    50.669  2.5421 ?       ?      0.000000       2.542072  
1 1 1 -20 -12 13 f 14.707  3.1944 2170.11    881.289   2170.11    881.289   0.0000     0.0000    14.707  3.1944 ?       ?      0.000000       3.194450  
1 1 1 -20 -12 14 o 12.817  3.2572 1647.66    807.801   1647.66    807.801   0.0000     0.0000    12.817  3.2572 ?       ?      0.000000       3.257225  
1 1 1 -20 -12 15 o 45.094  2.5010 19695.92   2169.48   19695.92   2169.48   0.0000     0.0000    45.094  2.5010 ?       ?      0.000000       2.500974  
1 1 1 -20 -11 7  o 29.590  2.4489 8512.50    1386.92   8512.50    1386.92   0.0000     0.0000    29.590  2.4489 ?       ?      0.000000       2.448940  
1 1 1 -20 -11 8  o 10.623  3.2007 1096.76    710.607   1096.76    710.607   0.0000     0.0000    10.623  3.2007 ?       ?      0.000000       3.200655  
1 1 1 -20 -11 9  o 9.6249  3.1402 858.770    670.634   858.770    670.634   0.0000     0.0000    9.6249  3.1402 ?       ?      0.000000       3.140230  
1 1 1 -20 -11 10 o 48.838  2.5124 23092.12   2361.68   23092.12   2361.68   0.0000     0.0000    48.838  2.5124 ?       ?      0.000000       2.512439  
1 1 1 -20 -11 11 o 42.244  2.4699 17290.60   2006.21   17290.60   2006.21   0.0000     0.0000    42.244  2.4699 ?       ?      0.000000       2.469912  
1 1 1 -20 -11 12 o 22.436  2.6247 4926.92    1115.76   4926.92    1115.76   0.0000     0.0000    22.436  2.6247 ?       ?      0.000000       2.624714  
1 1 1 -20 -11 13 o 7.5160  2.9625 299.176    632.707   299.176    632.707   0.0000     0.0000    7.5160  2.9625 ?       ?      0.000000       2.962469  
1 1 1 -20 -11 14 o 8.2776  3.0891 494.655    662.716   494.655    662.716   0.0000     0.0000    8.2776  3.0891 ?       ?      0.000000       3.089060  
1 1 1 -20 -11 15 o 8.7088  3.2064 573.108    709.628   573.108    709.628   0.0000     0.0000    8.7088  3.2064 ?       ?      0.000000       3.206372  
1 1 1 -20 -11 16 o 34.442  2.4866 11514.46   1642.85   11514.46   1642.85   0.0000     0.0000    34.442  2.4866 ?       ?      0.000000       2.486611  
1 1 1 -20 -11 17 o 15.019  3.1961 2261.43    898.496   2261.43    898.496   0.0000     0.0000    15.019  3.1961 ?       ?      0.000000       3.196071  
1 1 1 -20 -11 18 o 20.432  2.7115 4102.04    1043.54   4102.04    1043.54   0.0000     0.0000    20.432  2.7115 ?       ?      0.000000       2.711457  
1 1 1 -20 -11 19 o 10.647  3.5939 1015.42    876.524   1015.42    876.524   0.0000     0.0000    10.647  3.5939 ?       ?      0.000000       3.593867  
1 1 1 -20 -10 4  o 12.342  3.0984 1528.53    737.295   1528.53    737.295   0.0000     0.0000    12.342  3.0984 ?       ?      0.000000       3.098384  
1 1 1 -20 -10 5  o 47.813  2.5058 22135.03   2305.66   22135.03   2305.66   0.0000     0.0000    47.813  2.5058 ?       ?      0.000000       2.505764  
1 1 1 -20 -10 6  o 33.094  2.4661 10634.21   1564.78   10634.21   1564.78   0.0000     0.0000    33.094  2.4661 ?       ?      0.000000       2.466074  
1 1 1 -20 -10 7  o 25.607  2.4775 6391.03    1209.89   6391.03    1209.89   0.0000     0.0000    25.607  2.4775 ?       ?      0.000000       2.477457  
1 1 1 -20 -10 8  o 30.766  2.4302 9196.78    1432.18   9196.78    1432.18   0.0000     0.0000    30.766  2.4302 ?       ?      0.000000       2.430183  
1 1 1 -20 -10 9  o 7.9604  2.9610 462.880    607.938   462.880    607.938   0.0000     0.0000    7.9604  2.9610 ?       ?      0.000000       2.960990  
1 1 1 -20 -10 10 o 33.350  3.4861 10856.89   2212.11   10856.89   2212.11   0.0000     0.0000    33.350  3.4861 ?       ?      0.000000       3.486100  
1 1 1 -20 -10 11 o 39.015  2.4534 14756.07   1839.15   14756.07   1839.15   0.0000     0.0000    39.015  2.4534 ?       ?      0.000000       2.453371  
1 1 1 -20 -10 12 o 57.073  2.5992 31518.25   2857.34   31518.25   2857.34   0.0000     0.0000    57.073  2.5992 ?       ?      0.000000       2.599214  
1 1 1 -20 -10 13 o 38.724  2.4583 14537.78   1828.89   14537.78   1828.89   0.0000     0.0000    38.724  2.4583 ?       ?      0.000000       2.458266  
1 1 1 -20 -10 14 o 22.778  2.2417 5058.51    973.357   5058.51    973.357   0.0000     0.0000    22.778  2.2417 ?       ?      0.000000       2.241724  
1 1 1 -20 -10 15 o 38.103  2.0909 14061.00   1532.67   14061.00   1532.67   0.0000     0.0000    38.103  2.0909 ?       ?      0.000000       2.090896  
1 1 1 -20 -10 16 o 41.115  2.4793 16382.45   1959.45   16382.45   1959.45   0.0000     0.0000    41.115  2.4793 ?       ?      0.000000       2.479275  
1 1 1 -20 -10 17 o 16.662  3.0533 2765.35    946.261   2765.35    946.261   0.0000     0.0000    16.662  3.0533 ?       ?      0.000000       3.053272  
1 1 1 -20 -10 18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 -10 19 o 32.596  2.5288 10321.45   1579.46   10321.45   1579.46   0.0000     0.0000    32.596  2.5288 ?       ?      0.000000       2.528836  
1 1 1 -20 -10 20 o 15.981  3.1485 2552.66    937.128   2552.66    937.128   0.0000     0.0000    15.981  3.1485 ?       ?      0.000000       3.148461  
1 1 1 -20 -10 21 o 21.505  2.5441 4527.95    1036.13   4527.95    1036.13   0.0000     0.0000    21.505  2.5441 ?       ?      0.000000       2.544089  
1 1 1 -20 -9  2  o 40.186  2.4288 15650.65   1876.16   15650.65   1876.16   0.0000     0.0000    40.186  2.4288 ?       ?      0.000000       2.428839  
1 1 1 -20 -9  3  o 35.056  2.4672 11925.43   1659.63   11925.43   1659.63   0.0000     0.0000    35.056  2.4672 ?       ?      0.000000       2.467176  
1 1 1 -20 -9  4  o 39.459  2.5093 15095.66   1902.27   15095.66   1902.27   0.0000     0.0000    39.459  2.5093 ?       ?      0.000000       2.509275  
1 1 1 -20 -9  5  o 25.089  2.6502 6145.79    1264.71   6145.79    1264.71   0.0000     0.0000    25.089  2.6502 ?       ?      0.000000       2.650249  
1 1 1 -20 -9  6  o 52.632  2.5675 26812.47   2601.86   26812.47   2601.86   0.0000     0.0000    52.632  2.5675 ?       ?      0.000000       2.567526  
1 1 1 -20 -9  7  o 25.554  2.5369 6367.81    1235.46   6367.81    1235.46   0.0000     0.0000    25.554  2.5369 ?       ?      0.000000       2.536872  
1 1 1 -20 -9  8  o 60.147  2.6218 34998.36   3038.07   34998.36   3038.07   0.0000     0.0000    60.147  2.6218 ?       ?      0.000000       2.621810  
1 1 1 -20 -9  9  o 14.260  3.0079 2038.19    802.262   2038.19    802.262   0.0000     0.0000    14.260  3.0079 ?       ?      0.000000       3.007931  
1 1 1 -20 -9  10 o 6.1165  2.6171 -31.5164   549.751   -31.5164   549.751   0.0000     0.0000    6.1165  2.6171 ?       ?      0.000000       2.617070  
1 1 1 -20 -9  11 o 24.358  2.5341 5791.07    1174.64   5791.07    1174.64   0.0000     0.0000    24.358  2.5341 ?       ?      0.000000       2.534072  
1 1 1 -20 -9  12 o 50.408  2.5183 24596.58   2443.75   24596.58   2443.75   0.0000     0.0000    50.408  2.5183 ?       ?      0.000000       2.518302  
1 1 1 -20 -9  13 o 39.751  2.4091 15314.33   1840.73   15314.33   1840.73   0.0000     0.0000    39.751  2.4091 ?       ?      0.000000       2.409081  
1 1 1 -20 -9  14 o 19.506  2.7736 3747.94    1015.43   3747.94    1015.43   0.0000     0.0000    19.506  2.7736 ?       ?      0.000000       2.773597  
1 1 1 -20 -9  15 o 35.137  2.4594 11979.98   1658.34   11979.98   1658.34   0.0000     0.0000    35.137  2.4594 ?       ?      0.000000       2.459392  
1 1 1 -20 -9  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 -9  17 o 34.116  2.4699 11297.38   1616.25   11297.38   1616.25   0.0000     0.0000    34.116  2.4699 ?       ?      0.000000       2.469873  
1 1 1 -20 -9  18 o 36.614  1.7363 12973.88   1224.25   12973.88   1224.25   0.0000     0.0000    36.614  1.7363 ?       ?      0.000000       1.736326  
1 1 1 -20 -9  19 o 18.840  2.7303 3498.79    964.468   3498.79    964.468   0.0000     0.0000    18.840  2.7303 ?       ?      0.000000       2.730292  
1 1 1 -20 -9  20 o 39.970  2.4454 15484.02   1878.54   15484.02   1878.54   0.0000     0.0000    39.970  2.4454 ?       ?      0.000000       2.445364  
1 1 1 -20 -9  21 o 37.137  2.4704 13376.39   1761.70   13376.39   1761.70   0.0000     0.0000    37.137  2.4704 ?       ?      0.000000       2.470406  
1 1 1 -20 -9  22 o 26.413  2.3138 6787.98    1168.34   6787.98    1168.34   0.0000     0.0000    26.413  2.3138 ?       ?      0.000000       2.313846  
1 1 1 -20 -8  1  o 5.3833  2.3478 -98.4414   459.490   -98.4414   459.490   0.0000     0.0000    5.3833  2.3478 ?       ?      0.000000       2.347831  
1 1 1 -20 -8  2  o 38.628  2.4056 14463.61   1785.64   14463.61   1785.64   0.0000     0.0000    38.628  2.4056 ?       ?      0.000000       2.405615  
1 1 1 -20 -8  3  o 22.538  2.5274 4966.44    1081.13   4966.44    1081.13   0.0000     0.0000    22.538  2.5274 ?       ?      0.000000       2.527417  
1 1 1 -20 -8  4  o 28.629  2.4839 7974.02    1359.73   7974.02    1359.73   0.0000     0.0000    28.629  2.4839 ?       ?      0.000000       2.483854  
1 1 1 -20 -8  5  o 49.722  2.5428 23934.73   2433.54   23934.73   2433.54   0.0000     0.0000    49.722  2.5428 ?       ?      0.000000       2.542763  
1 1 1 -20 -8  6  f 74.086  2.8361 53077.54   4050.31   53077.54   4050.31   0.0000     0.0000    74.086  2.8361 ?       ?      0.000000       2.836112  
1 1 1 -20 -8  7  o 52.523  2.5601 26700.68   2588.94   26700.68   2588.94   0.0000     0.0000    52.523  2.5601 ?       ?      0.000000       2.560095  
1 1 1 -20 -8  8  o 34.595  2.4911 11616.40   1653.16   11616.40   1653.16   0.0000     0.0000    34.595  2.4911 ?       ?      0.000000       2.491094  
1 1 1 -20 -8  9  o 16.282  3.0069 2641.62    910.651   2641.62    910.651   0.0000     0.0000    16.282  3.0069 ?       ?      0.000000       3.006916  
1 1 1 -20 -8  10 o 30.988  2.4371 9329.78    1446.72   9329.78    1446.72   0.0000     0.0000    30.988  2.4371 ?       ?      0.000000       2.437058  
1 1 1 -20 -8  11 o 38.190  2.4298 14140.05   1782.73   14140.05   1782.73   0.0000     0.0000    38.190  2.4298 ?       ?      0.000000       2.429768  
1 1 1 -20 -8  12 o 27.793  2.4674 7517.72    1310.59   7517.72    1310.59   0.0000     0.0000    27.793  2.4674 ?       ?      0.000000       2.467353  
1 1 1 -20 -8  13 o 53.989  2.5496 28208.26   2650.80   28208.26   2650.80   0.0000     0.0000    53.989  2.5496 ?       ?      0.000000       2.549601  
1 1 1 -20 -8  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 -8  15 o 11.090  3.3037 1200.52    760.366   1200.52    760.366   0.0000     0.0000    11.090  3.3037 ?       ?      0.000000       3.303741  
1 1 1 -20 -8  16 o 6.2693  2.7540 -178.6497  642.359   -178.6497  642.359   0.0000     0.0000    6.2693  2.7540 ?       ?      0.000000       2.754001  
1 1 1 -20 -8  17 o 26.180  2.4917 6678.25    1244.63   6678.25    1244.63   0.0000     0.0000    26.180  2.4917 ?       ?      0.000000       2.491723  
1 1 1 -20 -8  18 o 66.085  2.6855 42240.45   3420.29   42240.45   3420.29   0.0000     0.0000    66.085  2.6855 ?       ?      0.000000       2.685544  
1 1 1 -20 -8  19 o 10.008  3.2508 931.949    719.107   931.949    719.107   0.0000     0.0000    10.008  3.2508 ?       ?      0.000000       3.250790  
1 1 1 -20 -8  20 o 72.733  2.7793 51155.36   3896.68   51155.36   3896.68   0.0000     0.0000    72.733  2.7793 ?       ?      0.000000       2.779305  
1 1 1 -20 -8  21 o 24.791  2.5578 5997.86    1207.02   5997.86    1207.02   0.0000     0.0000    24.791  2.5578 ?       ?      0.000000       2.557755  
1 1 1 -20 -8  22 f 19.754  2.7316 3839.89    1014.23   3839.89    1014.23   0.0000     0.0000    19.754  2.7316 ?       ?      0.000000       2.731562  
1 1 1 -20 -8  23 o 17.306  4.1855 3008.35    1383.39   3008.35    1383.39   0.0000     0.0000    17.306  4.1855 ?       ?      0.000000       4.185493  
1 1 1 -20 -7  1  o 20.830  2.5415 4251.97    1001.23   4251.97    1001.23   0.0000     0.0000    20.830  2.5415 ?       ?      0.000000       2.541495  
1 1 1 -20 -7  2  o 10.621  3.0502 1113.02    658.519   1113.02    658.519   0.0000     0.0000    10.621  3.0502 ?       ?      0.000000       3.050176  
1 1 1 -20 -7  3  o 24.475  2.4800 5843.64    1156.04   5843.64    1156.04   0.0000     0.0000    24.475  2.4800 ?       ?      0.000000       2.479971  
1 1 1 -20 -7  4  o 28.459  2.4356 7877.99    1325.79   7877.99    1325.79   0.0000     0.0000    28.459  2.4356 ?       ?      0.000000       2.435635  
1 1 1 -20 -7  5  o 65.721  2.6939 41777.13   3411.92   41777.13   3411.92   0.0000     0.0000    65.721  2.6939 ?       ?      0.000000       2.693928  
1 1 1 -20 -7  6  o 21.470  2.6823 4520.34    1087.95   4520.34    1087.95   0.0000     0.0000    21.470  2.6823 ?       ?      0.000000       2.682291  
1 1 1 -20 -7  7  o 67.408  2.7301 43947.51   3546.70   43947.51   3546.70   0.0000     0.0000    67.408  2.7301 ?       ?      0.000000       2.730124  
1 1 1 -20 -7  8  o 39.129  2.4758 14843.06   1861.27   14843.06   1861.27   0.0000     0.0000    39.129  2.4758 ?       ?      0.000000       2.475811  
1 1 1 -20 -7  9  o 58.375  2.6173 32970.77   2943.15   32970.77   2943.15   0.0000     0.0000    58.375  2.6173 ?       ?      0.000000       2.617340  
1 1 1 -20 -7  10 o 54.060  2.5677 28282.87   2673.01   28282.87   2673.01   0.0000     0.0000    54.060  2.5677 ?       ?      0.000000       2.567680  
1 1 1 -20 -7  11 o 30.012  1.9962 8735.64    1150.38   8735.64    1150.38   0.0000     0.0000    30.012  1.9962 ?       ?      0.000000       1.996181  
1 1 1 -20 -7  12 o 58.198  2.5941 32770.52   2908.26   32770.52   2908.26   0.0000     0.0000    58.198  2.5941 ?       ?      0.000000       2.594094  
1 1 1 -20 -7  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 -7  14 o 33.096  2.3841 10631.29   1513.58   10631.29   1513.58   0.0000     0.0000    33.096  2.3841 ?       ?      0.000000       2.384108  
1 1 1 -20 -7  15 o 19.497  2.7368 3742.60    1002.16   3742.60    1002.16   0.0000     0.0000    19.497  2.7368 ?       ?      0.000000       2.736809  
1 1 1 -20 -7  16 o 53.599  2.5414 27802.47   2623.13   27802.47   2623.13   0.0000     0.0000    53.599  2.5414 ?       ?      0.000000       2.541408  
1 1 1 -20 -7  17 o 53.058  2.2038 27229.65   2253.26   27229.65   2253.26   0.0000     0.0000    53.058  2.2038 ?       ?      0.000000       2.203849  
1 1 1 -20 -7  18 o 23.984  2.5363 5616.47    1156.99   5616.47    1156.99   0.0000     0.0000    23.984  2.5363 ?       ?      0.000000       2.536336  
1 1 1 -20 -7  19 o 45.621  2.0885 20138.79   1835.15   20138.79   1835.15   0.0000     0.0000    45.621  2.0885 ?       ?      0.000000       2.088493  
1 1 1 -20 -7  20 o 60.195  2.1336 35032.47   2476.43   35032.47   2476.43   0.0000     0.0000    60.195  2.1336 ?       ?      0.000000       2.133641  
1 1 1 -20 -7  21 o 51.196  2.1678 25354.64   2138.43   25354.64   2138.43   0.0000     0.0000    51.196  2.1678 ?       ?      0.000000       2.167752  
1 1 1 -20 -7  22 o 35.701  1.9880 12345.51   1365.25   12345.51   1365.25   0.0000     0.0000    35.701  1.9880 ?       ?      0.000000       1.988010  
1 1 1 -20 -7  23 o 27.297  2.5562 7258.03    1331.86   7258.03    1331.86   0.0000     0.0000    27.297  2.5562 ?       ?      0.000000       2.556215  
1 1 1 -20 -7  24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 -6  1  o 60.084  2.6127 34924.59   3024.36   34924.59   3024.36   0.0000     0.0000    60.084  2.6127 ?       ?      0.000000       2.612689  
1 1 1 -20 -6  2  o 36.726  2.3939 13079.33   1688.60   13079.33   1688.60   0.0000     0.0000    36.726  2.3939 ?       ?      0.000000       2.393852  
1 1 1 -20 -6  3  o 36.495  2.4081 12916.90   1687.74   12916.90   1687.74   0.0000     0.0000    36.495  2.4081 ?       ?      0.000000       2.408092  
1 1 1 -20 -6  4  o 43.072  2.4464 17971.65   2026.58   17971.65   2026.58   0.0000     0.0000    43.072  2.4464 ?       ?      0.000000       2.446413  
1 1 1 -20 -6  5  o 9.7107  3.0967 889.506    654.591   889.506    654.591   0.0000     0.0000    9.7107  3.0967 ?       ?      0.000000       3.096712  
1 1 1 -20 -6  6  o 69.717  2.7458 47005.16   3689.60   47005.16   3689.60   0.0000     0.0000    69.717  2.7458 ?       ?      0.000000       2.745765  
1 1 1 -20 -6  7  o 52.897  2.5351 27080.76   2582.22   27080.76   2582.22   0.0000     0.0000    52.897  2.5351 ?       ?      0.000000       2.535110  
1 1 1 -20 -6  8  o 33.338  2.4384 10789.31   1559.03   10789.31   1559.03   0.0000     0.0000    33.338  2.4384 ?       ?      0.000000       2.438380  
1 1 1 -20 -6  9  o 44.020  2.4922 18771.13   2109.98   18771.13   2109.98   0.0000     0.0000    44.020  2.4922 ?       ?      0.000000       2.492155  
1 1 1 -20 -6  10 o 63.229  2.4384 38660.80   2971.84   38660.80   2971.84   0.0000     0.0000    63.229  2.4384 ?       ?      0.000000       2.438360  
1 1 1 -20 -6  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 -6  12 f 15.973  2.7731 2534.96    824.401   2534.96    824.401   0.0000     0.0000    15.973  2.7731 ?       ?      0.000000       2.773060  
1 1 1 -20 -6  13 o 59.112  2.3170 33792.35   2639.91   33792.35   2639.91   0.0000     0.0000    59.112  2.3170 ?       ?      0.000000       2.316992  
1 1 1 -20 -6  14 f 28.625  1.9183 7947.39    1054.34   7947.39    1054.34   0.0000     0.0000    28.625  1.9183 ?       ?      0.000000       1.918338  
1 1 1 -20 -6  15 o 53.796  2.5184 28006.27   2609.12   28006.27   2609.12   0.0000     0.0000    53.796  2.5184 ?       ?      0.000000       2.518368  
1 1 1 -20 -6  16 o 37.806  2.0358 13841.58   1480.92   13841.58   1480.92   0.0000     0.0000    37.806  2.0358 ?       ?      0.000000       2.035830  
1 1 1 -20 -6  17 o 10.291  3.2460 1006.05    720.917   1006.05    720.917   0.0000     0.0000    10.291  3.2460 ?       ?      0.000000       3.245971  
1 1 1 -20 -6  18 o 39.652  2.0486 15222.17   1563.38   15222.17   1563.38   0.0000     0.0000    39.652  2.0486 ?       ?      0.000000       2.048571  
1 1 1 -20 -6  19 o 83.418  2.9527 67275.88   4749.22   67275.88   4749.22   0.0000     0.0000    83.418  2.9527 ?       ?      0.000000       2.952704  
1 1 1 -20 -6  20 o 51.805  2.1971 25961.30   2193.11   25961.30   2193.11   0.0000     0.0000    51.805  2.1971 ?       ?      0.000000       2.197077  
1 1 1 -20 -6  21 o 47.610  2.4576 21945.52   2251.96   21945.52   2251.96   0.0000     0.0000    47.610  2.4576 ?       ?      0.000000       2.457584  
1 1 1 -20 -6  22 o 33.195  2.3998 10695.84   1528.03   10695.84   1528.03   0.0000     0.0000    33.195  2.3998 ?       ?      0.000000       2.399757  
1 1 1 -20 -6  23 o 16.889  3.0802 2840.61    967.634   2840.61    967.634   0.0000     0.0000    16.889  3.0802 ?       ?      0.000000       3.080229  
1 1 1 -20 -6  24 o 13.688  3.3867 1881.26    890.323   1881.26    890.323   0.0000     0.0000    13.688  3.3867 ?       ?      0.000000       3.386694  
1 1 1 -20 -6  25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 -5  1  o 57.059  3.6314 31564.33   3980.79   31564.33   3980.79   0.0000     0.0000    57.059  3.6314 ?       ?      0.000000       3.631434  
1 1 1 -20 -5  2  o 32.360  2.3806 10165.98   1477.30   10165.98   1477.30   0.0000     0.0000    32.360  2.3806 ?       ?      0.000000       2.380603  
1 1 1 -20 -5  3  o 46.726  2.0686 21123.96   1862.06   21123.96   1862.06   0.0000     0.0000    46.726  2.0686 ?       ?      0.000000       2.068610  
1 1 1 -20 -5  4  o 23.776  2.4900 5518.32    1126.38   5518.32    1126.38   0.0000     0.0000    23.776  2.4900 ?       ?      0.000000       2.490009  
1 1 1 -20 -5  5  o 73.887  2.6470 52782.82   3770.92   52782.82   3770.92   0.0000     0.0000    73.887  2.6470 ?       ?      0.000000       2.646990  
1 1 1 -20 -5  6  o 24.208  2.1038 5701.62    973.808   5701.62    973.808   0.0000     0.0000    24.208  2.1038 ?       ?      0.000000       2.103816  
1 1 1 -20 -5  7  o 14.020  3.1387 1973.52    828.600   1973.52    828.600   0.0000     0.0000    14.020  3.1387 ?       ?      0.000000       3.138694  
1 1 1 -20 -5  8  o 130.203 3.8572 163840.20  9688.17   163840.20  9688.17   0.0000     0.0000    130.203 3.8572 ?       ?      0.000000       3.857190  
1 1 1 -20 -5  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 -5  10 o 25.305  2.6406 6250.64    1271.50   6250.64    1271.50   0.0000     0.0000    25.305  2.6406 ?       ?      0.000000       2.640620  
1 1 1 -20 -5  11 o 27.979  2.4112 7614.88    1290.14   7614.88    1290.14   0.0000     0.0000    27.979  2.4112 ?       ?      0.000000       2.411210  
1 1 1 -20 -5  12 o 9.6652  3.0854 880.576    649.680   880.576    649.680   0.0000     0.0000    9.6652  3.0854 ?       ?      0.000000       3.085387  
1 1 1 -20 -5  13 o 40.018  2.3963 15519.34   1843.48   15519.34   1843.48   0.0000     0.0000    40.018  2.3963 ?       ?      0.000000       2.396314  
1 1 1 -20 -5  14 o 39.867  2.3889 15402.05   1830.83   15402.05   1830.83   0.0000     0.0000    39.867  2.3889 ?       ?      0.000000       2.388937  
1 1 1 -20 -5  15 o 42.921  2.4146 17844.80   1993.38   17844.80   1993.38   0.0000     0.0000    42.921  2.4146 ?       ?      0.000000       2.414606  
1 1 1 -20 -5  16 o 45.188  2.4315 19774.21   2114.07   19774.21   2114.07   0.0000     0.0000    45.188  2.4315 ?       ?      0.000000       2.431482  
1 1 1 -20 -5  17 o 55.069  2.2492 29332.10   2386.95   29332.10   2386.95   0.0000     0.0000    55.069  2.2492 ?       ?      0.000000       2.249153  
1 1 1 -20 -5  18 o 16.264  2.9832 2635.15    902.501   2635.15    902.501   0.0000     0.0000    16.264  2.9832 ?       ?      0.000000       2.983212  
1 1 1 -20 -5  19 o 32.384  2.4360 10183.59   1512.27   10183.59   1512.27   0.0000     0.0000    32.384  2.4360 ?       ?      0.000000       2.435956  
1 1 1 -20 -5  20 o 15.463  3.0036 2388.43    864.647   2388.43    864.647   0.0000     0.0000    15.463  3.0036 ?       ?      0.000000       3.003645  
1 1 1 -20 -5  21 o 34.205  2.3992 11353.03   1574.77   11353.03   1574.77   0.0000     0.0000    34.205  2.3992 ?       ?      0.000000       2.399164  
1 1 1 -20 -5  22 o 50.177  2.4757 24370.31   2391.63   24370.31   2391.63   0.0000     0.0000    50.177  2.4757 ?       ?      0.000000       2.475739  
1 1 1 -20 -5  23 o 49.820  2.1489 24011.40   2062.67   24011.40   2062.67   0.0000     0.0000    49.820  2.1489 ?       ?      0.000000       2.148900  
1 1 1 -20 -5  24 o 27.526  2.2308 7364.07    1175.69   7364.07    1175.69   0.0000     0.0000    27.526  2.2308 ?       ?      0.000000       2.230792  
1 1 1 -20 -5  25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 -4  1  o 26.245  2.4233 6707.56    1214.38   5828.09    1696.40   7631.94    1739.17   24.286  3.7366 27.921  3.2884 -3.635029      4.977510  
1 1 1 -20 -4  2  o 28.555  2.3594 7927.34    1289.51   8472.54    1828.75   7388.19    1818.58   29.440  3.2717 27.438  3.5125 2.002789       4.800193  
1 1 1 -20 -4  3  o 58.639  3.6656 33332.21   4130.25   33332.21   4130.25   0.0000     0.0000    58.639  3.6656 ?       ?      0.000000       3.665553  
1 1 1 -20 -4  4  o 31.382  2.4077 9565.73    1448.03   9565.73    1448.03   0.0000     0.0000    31.382  2.4077 ?       ?      0.000000       2.407653  
1 1 1 -20 -4  5  f 76.029  2.6874 55886.07   3939.63   55886.07   3939.63   0.0000     0.0000    76.029  2.6874 ?       ?      0.000000       2.687375  
1 1 1 -20 -4  6  o 32.590  1.9626 10292.67   1229.48   10292.67   1229.48   0.0000     0.0000    32.590  1.9626 ?       ?      0.000000       1.962596  
1 1 1 -20 -4  7  o 27.841  3.5195 7604.22    1850.13   7604.22    1850.13   0.0000     0.0000    27.841  3.5195 ?       ?      0.000000       3.519502  
1 1 1 -20 -4  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 -4  9  o 43.967  2.4056 18722.22   2034.83   18722.22   2034.83   0.0000     0.0000    43.967  2.4056 ?       ?      0.000000       2.405622  
1 1 1 -20 -4  10 o 106.110 3.3655 108829.60  6887.85   108829.60  6887.85   0.0000     0.0000    106.110 3.3655 ?       ?      0.000000       3.365492  
1 1 1 -20 -4  11 o 41.070  3.4393 16401.60   2702.83   16401.60   2702.83   0.0000     0.0000    41.070  3.4393 ?       ?      0.000000       3.439273  
1 1 1 -20 -4  12 o 66.942  2.6863 43341.31   3465.82   43341.31   3465.82   0.0000     0.0000    66.942  2.6863 ?       ?      0.000000       2.686321  
1 1 1 -20 -4  13 o 32.672  1.8830 10341.49   1183.09   10341.49   1183.09   0.0000     0.0000    32.672  1.8830 ?       ?      0.000000       1.883043  
1 1 1 -20 -4  14 o 38.865  2.3833 14640.30   1780.24   14640.30   1780.24   0.0000     0.0000    38.865  2.3833 ?       ?      0.000000       2.383321  
1 1 1 -20 -4  15 o 73.483  2.4582 52198.68   3483.59   52198.68   3483.59   0.0000     0.0000    73.483  2.4582 ?       ?      0.000000       2.458231  
1 1 1 -20 -4  16 o 77.797  2.8495 58520.11   4273.96   58520.11   4273.96   0.0000     0.0000    77.797  2.8495 ?       ?      0.000000       2.849533  
1 1 1 -20 -4  17 o 45.270  2.4387 19846.08   2124.20   19846.08   2124.20   0.0000     0.0000    45.270  2.4387 ?       ?      0.000000       2.438729  
1 1 1 -20 -4  18 o 47.644  2.4703 21978.13   2265.22   21978.13   2265.22   0.0000     0.0000    47.644  2.4703 ?       ?      0.000000       2.470322  
1 1 1 -20 -4  19 f 23.487  2.5616 5390.21    1143.10   5390.21    1143.10   0.0000     0.0000    23.487  2.5616 ?       ?      0.000000       2.561566  
1 1 1 -20 -4  20 o 59.567  2.3240 34313.48   2668.32   34313.48   2668.32   0.0000     0.0000    59.567  2.3240 ?       ?      0.000000       2.324021  
1 1 1 -20 -4  21 o 29.375  2.4131 8388.31    1356.89   8388.31    1356.89   0.0000     0.0000    29.375  2.4131 ?       ?      0.000000       2.413128  
1 1 1 -20 -4  22 o 23.668  2.1297 5452.91    963.049   5452.91    963.049   0.0000     0.0000    23.668  2.1297 ?       ?      0.000000       2.129708  
1 1 1 -20 -4  23 o 49.838  2.4699 24043.34   2369.84   24043.34   2369.84   0.0000     0.0000    49.838  2.4699 ?       ?      0.000000       2.469904  
1 1 1 -20 -4  24 o 17.468  3.0204 3030.98    982.052   3030.98    982.052   0.0000     0.0000    17.468  3.0204 ?       ?      0.000000       3.020443  
1 1 1 -20 -4  25 o 32.735  3.5496 10468.80   2208.12   10468.80   2208.12   0.0000     0.0000    32.735  3.5496 ?       ?      0.000000       3.549611  
1 1 1 -20 -3  1  o 27.013  1.9013 7081.20    985.554   6554.58    1189.92   8231.72    1758.80   25.943  2.4023 29.023  3.1905 -3.079756      3.993819  
1 1 1 -20 -3  2  o 28.836  2.3596 8082.71    1302.54   7233.50    1841.84   8932.35    1842.30   27.132  3.6041 30.246  3.2027 -3.113316      4.821499  
1 1 1 -20 -3  3  o 28.318  2.3812 7797.95    1290.16   5557.90    1842.17   9954.33    1807.44   23.640  4.1884 31.971  2.9611 -8.330683      5.129372  
1 1 1 -20 -3  4  o 21.822  2.4995 4658.48    1034.37   5542.62    1491.51   3839.22    1435.74   23.725  3.3483 19.591  3.9316 4.133570       5.164197  
1 1 1 -20 -3  5  o 55.978  3.6294 30384.70   3902.45   30384.70   3902.45   0.0000     0.0000    55.978  3.6294 ?       ?      0.000000       3.629428  
1 1 1 -20 -3  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 -3  7  o 37.279  2.3711 13473.40   1698.20   13473.40   1698.20   0.0000     0.0000    37.279  2.3711 ?       ?      0.000000       2.371115  
1 1 1 -20 -3  8  o 72.492  2.5660 50807.08   3586.64   50807.08   3586.64   0.0000     0.0000    72.492  2.5660 ?       ?      0.000000       2.565982  
1 1 1 -20 -3  9  o 135.436 3.9595 177270.50  10345.09  177270.50  10345.09  0.0000     0.0000    135.436 3.9595 ?       ?      0.000000       3.959482  
1 1 1 -20 -3  10 o 103.552 3.3294 103649.50  6649.59   103649.50  6649.59   0.0000     0.0000    103.552 3.3294 ?       ?      0.000000       3.329435  
1 1 1 -20 -3  11 o 101.143 3.2674 98884.31   6373.88   98884.31   6373.88   0.0000     0.0000    101.143 3.2674 ?       ?      0.000000       3.267437  
1 1 1 -20 -3  12 o 29.247  1.6375 8285.76    921.216   8285.76    921.216   0.0000     0.0000    29.247  1.6375 ?       ?      0.000000       1.637505  
1 1 1 -20 -3  13 o 44.759  2.4199 19401.48   2083.95   19401.48   2083.95   0.0000     0.0000    44.759  2.4199 ?       ?      0.000000       2.419873  
1 1 1 -20 -3  14 o 46.137  3.4396 20668.73   3042.70   20668.73   3042.70   0.0000     0.0000    46.137  3.4396 ?       ?      0.000000       3.439633  
1 1 1 -20 -3  15 o 17.214  2.7082 2930.86    870.589   2930.86    870.589   0.0000     0.0000    17.214  2.7082 ?       ?      0.000000       2.708178  
1 1 1 -20 -3  16 o 11.062  3.0964 1214.19    687.482   1214.19    687.482   0.0000     0.0000    11.062  3.0964 ?       ?      0.000000       3.096396  
1 1 1 -20 -3  17 o 36.826  1.9401 13131.18   1374.89   13131.18   1374.89   0.0000     0.0000    36.826  1.9401 ?       ?      0.000000       1.940100  
1 1 1 -20 -3  18 o 29.310  2.4129 8351.69    1353.71   8351.69    1353.71   0.0000     0.0000    29.310  2.4129 ?       ?      0.000000       2.412873  
1 1 1 -20 -3  19 o 11.164  3.2492 1225.64    742.682   1225.64    742.682   0.0000     0.0000    11.164  3.2492 ?       ?      0.000000       3.249177  
1 1 1 -20 -3  20 o 36.402  2.4157 12851.41   1688.60   12851.41   1688.60   0.0000     0.0000    36.402  2.4157 ?       ?      0.000000       2.415681  
1 1 1 -20 -3  21 o 41.929  2.4163 17032.45   1948.29   17032.45   1948.29   0.0000     0.0000    41.929  2.4163 ?       ?      0.000000       2.416287  
1 1 1 -20 -3  22 o 17.788  2.7561 3127.45    916.178   3127.45    916.178   0.0000     0.0000    17.788  2.7561 ?       ?      0.000000       2.756149  
1 1 1 -20 -3  23 o 11.698  3.7946 1274.65    980.031   1274.65    980.031   0.0000     0.0000    11.698  3.7946 ?       ?      0.000000       3.794643  
1 1 1 -20 -3  24 o 45.532  2.4400 20076.35   2137.69   20076.35   2137.69   0.0000     0.0000    45.532  2.4400 ?       ?      0.000000       2.439970  
1 1 1 -20 -3  25 o 15.509  3.1260 2406.51    903.910   2406.51    903.910   0.0000     0.0000    15.509  3.1260 ?       ?      0.000000       3.126010  
1 1 1 -20 -2  1  o 84.981  2.8926 69814.14   4740.26   62374.11   6482.45   78364.57   6949.37   80.262  4.1967 89.997  4.0085 -9.735435      5.803474  
1 1 1 -20 -2  2  o 47.068  2.4374 21449.36   2208.03   23757.75   3120.38   19134.28   3124.89   49.494  3.2831 44.363  3.6805 5.131073       4.932078  
1 1 1 -20 -2  3  o 56.921  2.2714 31335.30   2491.83   29305.44   3186.55   34530.30   3997.82   55.008  3.0111 59.698  3.4827 -4.690544      4.603938  
1 1 1 -20 -2  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 -2  5  o 93.421  3.1251 84368.13   5630.20   109033.60  7989.64   60037.48   7935.23   106.191 3.9026 78.677  5.2527 27.51427       6.543731  
1 1 1 -20 -2  6  o 39.819  2.1443 15354.83   1642.86   15354.83   1642.86   0.0000     0.0000    39.819  2.1443 ?       ?      0.000000       2.144289  
1 1 1 -20 -2  7  o 30.041  1.6835 8741.74    972.775   8741.74    972.775   0.0000     0.0000    30.041  1.6835 ?       ?      0.000000       1.683469  
1 1 1 -20 -2  8  o 80.879  2.8949 63244.92   4514.32   63244.92   4514.32   0.0000     0.0000    80.879  2.8949 ?       ?      0.000000       2.894869  
1 1 1 -20 -2  9  o 65.442  2.6486 41420.75   3340.46   41420.75   3340.46   0.0000     0.0000    65.442  2.6486 ?       ?      0.000000       2.648625  
1 1 1 -20 -2  10 o 19.340  1.8993 3646.69    700.250   3646.69    700.250   0.0000     0.0000    19.340  1.8993 ?       ?      0.000000       1.899282  
1 1 1 -20 -2  11 f 52.065  2.0535 26215.80   2060.67   26215.80   2060.67   0.0000     0.0000    52.065  2.0535 ?       ?      0.000000       2.053465  
1 1 1 -20 -2  12 o 62.458  2.6153 37734.10   3147.61   37734.10   3147.61   0.0000     0.0000    62.458  2.6153 ?       ?      0.000000       2.615328  
1 1 1 -20 -2  13 o 48.488  2.0973 22745.13   1959.32   22745.13   1959.32   0.0000     0.0000    48.488  2.0973 ?       ?      0.000000       2.097320  
1 1 1 -20 -2  14 o 97.046  3.1650 91036.41   5923.84   91036.41   5923.84   0.0000     0.0000    97.046  3.1650 ?       ?      0.000000       3.165032  
1 1 1 -20 -2  15 o 12.236  2.9466 1504.10    687.937   1504.10    687.937   0.0000     0.0000    12.236  2.9466 ?       ?      0.000000       2.946581  
1 1 1 -20 -2  16 o 39.349  2.3844 15005.69   1803.44   15005.69   1803.44   0.0000     0.0000    39.349  2.3844 ?       ?      0.000000       2.384417  
1 1 1 -20 -2  17 o 17.561  2.6946 3047.09    884.741   3047.09    884.741   0.0000     0.0000    17.561  2.6946 ?       ?      0.000000       2.694646  
1 1 1 -20 -2  18 o 47.879  2.4409 22193.27   2249.52   22193.27   2249.52   0.0000     0.0000    47.879  2.4409 ?       ?      0.000000       2.440892  
1 1 1 -20 -2  19 o 59.269  2.5829 33983.99   2949.28   33983.99   2949.28   0.0000     0.0000    59.269  2.5829 ?       ?      0.000000       2.582886  
1 1 1 -20 -2  20 o 54.849  2.2258 29097.52   2352.75   29097.52   2352.75   0.0000     0.0000    54.849  2.2258 ?       ?      0.000000       2.225758  
1 1 1 -20 -2  21 o 39.660  2.4186 15244.84   1843.63   15244.84   1843.63   0.0000     0.0000    39.660  2.4186 ?       ?      0.000000       2.418562  
1 1 1 -20 -2  22 o 36.396  2.3833 12845.77   1665.95   12845.77   1665.95   0.0000     0.0000    36.396  2.3833 ?       ?      0.000000       2.383290  
1 1 1 -20 -2  23 o 37.607  1.9527 13693.51   1413.35   13693.51   1413.35   0.0000     0.0000    37.607  1.9527 ?       ?      0.000000       1.952713  
1 1 1 -20 -2  24 o 34.220  1.9780 11345.37   1301.61   11345.37   1301.61   0.0000     0.0000    34.220  1.9780 ?       ?      0.000000       1.977977  
1 1 1 -20 -2  25 o 32.247  2.4412 10098.33   1508.96   10098.33   1508.96   0.0000     0.0000    32.247  2.4412 ?       ?      0.000000       2.441201  
1 1 1 -20 -2  26 o 42.841  3.5190 17842.21   2885.80   17842.21   2885.80   0.0000     0.0000    42.841  3.5190 ?       ?      0.000000       3.518956  
1 1 1 -20 -1  1  o 144.992 4.3552 203179.30  12181.24  194922.91  18106.89  210005.20  16463.84  141.925 6.6245 147.360 5.7966 -5.434891      8.802525  
1 1 1 -20 -1  2  o 54.919  3.5706 29246.78   3766.43   29246.78   3766.43   0.0000     0.0000    54.919  3.5706 ?       ?      0.000000       3.570570  
1 1 1 -20 -1  3  o 85.663  4.2389 71031.81   6990.77   0.0000     0.0000    71031.81   6990.77   ?       ?      85.663  4.2389 0.000000       4.238874  
1 1 1 -20 -1  4  o 67.028  2.6696 43451.53   3448.83   38957.37   4875.78   47951.65   4879.00   63.391  4.0032 70.378  3.6018 -6.986065      5.385001  
1 1 1 -20 -1  5  o 71.963  2.7464 50078.32   3809.75   46815.59   5391.62   53331.85   5384.01   69.513  4.0336 74.222  3.7685 -4.709389      5.520085  
1 1 1 -20 -1  6  o 64.970  2.6357 40826.61   3300.14   35911.14   4667.78   45739.22   4666.42   60.853  3.9940 68.734  3.5272 -7.881367      5.328544  
1 1 1 -20 -1  7  o 58.323  3.6019 32971.47   4037.15   32971.47   4037.15   0.0000     0.0000    58.323  3.6019 ?       ?      0.000000       3.601859  
1 1 1 -20 -1  8  o 33.347  2.2933 10788.65   1467.92   10788.65   1467.92   0.0000     0.0000    33.347  2.2933 ?       ?      0.000000       2.293331  
1 1 1 -20 -1  9  o 73.068  2.7643 51627.22   3893.66   51627.22   3893.66   0.0000     0.0000    73.068  2.7643 ?       ?      0.000000       2.764286  
1 1 1 -20 -1  10 o 88.962  2.9597 76505.20   5077.77   76505.20   5077.77   0.0000     0.0000    88.962  2.9597 ?       ?      0.000000       2.959666  
1 1 1 -20 -1  11 o 69.435  2.7159 46625.49   3634.88   46625.49   3634.88   0.0000     0.0000    69.435  2.7159 ?       ?      0.000000       2.715928  
1 1 1 -20 -1  12 o 75.293  2.6355 54808.11   3826.25   54808.11   3826.25   0.0000     0.0000    75.293  2.6355 ?       ?      0.000000       2.635462  
1 1 1 -20 -1  13 o 74.860  2.6457 54179.93   3818.85   54179.93   3818.85   0.0000     0.0000    74.860  2.6457 ?       ?      0.000000       2.645681  
1 1 1 -20 -1  14 o 66.677  2.4423 42986.09   3139.52   42986.09   3139.52   0.0000     0.0000    66.677  2.4423 ?       ?      0.000000       2.442275  
1 1 1 -20 -1  15 o 24.076  2.4349 5654.38    1116.58   5654.38    1116.58   0.0000     0.0000    24.076  2.4349 ?       ?      0.000000       2.434900  
1 1 1 -20 -1  16 o 81.393  2.9001 64050.08   4551.27   64050.08   4551.27   0.0000     0.0000    81.393  2.9001 ?       ?      0.000000       2.900103  
1 1 1 -20 -1  17 o 128.906 3.9466 160602.91  9813.32   160602.91  9813.32   0.0000     0.0000    128.906 3.9466 ?       ?      0.000000       3.946613  
1 1 1 -20 -1  18 o 28.031  2.3898 7642.06    1281.33   7642.06    1281.33   0.0000     0.0000    28.031  2.3898 ?       ?      0.000000       2.389775  
1 1 1 -20 -1  19 o 8.9037  3.0907 683.311    649.324   683.311    649.324   0.0000     0.0000    8.9037  3.0907 ?       ?      0.000000       3.090684  
1 1 1 -20 -1  20 o 80.131  2.8876 62081.91   4461.32   62081.91   4461.32   0.0000     0.0000    80.131  2.8876 ?       ?      0.000000       2.887644  
1 1 1 -20 -1  21 o 103.610 3.3548 103766.20  6703.82   103766.20  6703.82   0.0000     0.0000    103.610 3.3548 ?       ?      0.000000       3.354788  
1 1 1 -20 -1  22 o 28.833  3.5269 8147.70    1923.07   8147.70    1923.07   0.0000     0.0000    28.833  3.5269 ?       ?      0.000000       3.526920  
1 1 1 -20 -1  23 o 17.919  2.7188 3170.92    911.354   3170.92    911.354   0.0000     0.0000    17.919  2.7188 ?       ?      0.000000       2.718848  
1 1 1 -20 -1  24 o 43.761  2.4077 18547.91   2026.93   18547.91   2026.93   0.0000     0.0000    43.761  2.4077 ?       ?      0.000000       2.407654  
1 1 1 -20 -1  25 o 29.835  2.1040 8637.79    1204.48   8637.79    1204.48   0.0000     0.0000    29.835  2.1040 ?       ?      0.000000       2.103978  
1 1 1 -20 -1  26 f 21.340  2.6423 4464.52    1065.68   4464.52    1065.68   0.0000     0.0000    21.340  2.6423 ?       ?      0.000000       2.642285  
1 1 1 -20 0   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 0   2  o 119.140 3.6416 137188.30  8368.84   171278.30  11812.33  102831.60  11858.45  133.104 4.6022 103.022 5.9861 30.08183       7.550724  
1 1 1 -20 0   3  o 65.077  2.6385 40960.59   3309.11   35911.73   4661.05   46091.45   4698.75   60.854  3.9881 68.999  3.5381 -8.144775      5.331308  
1 1 1 -20 0   4  o 164.868 4.8382 262691.09  15388.01  278290.81  20536.72  242720.70  23236.33  169.649 6.2791 158.362 7.6201 11.28726       9.873901  
1 1 1 -20 0   5  o 10.222  2.2392 1048.63    429.797   1091.50    545.007   978.124    698.977   10.436  2.6879 10.143  3.1958 0.2929125      4.175816  
1 1 1 -20 0   6  o 66.603  2.4069 42889.90   3090.71   42067.24   4819.48   43464.57   4028.06   65.895  3.8034 67.019  3.1208 -1.124313      4.919857  
1 1 1 -20 0   7  o 44.918  2.3735 19536.62   2051.58   15994.55   2899.97   23085.61   2902.79   40.526  3.7478 48.798  3.0962 -8.271278      4.861318  
1 1 1 -20 0   8  o 43.599  3.3597 18464.07   2807.04   18464.07   2807.04   0.0000     0.0000    43.599  3.3597 ?       ?      0.000000       3.359707  
1 1 1 -20 0   9  o 31.697  2.2860 9751.79    1389.94   9751.79    1389.94   0.0000     0.0000    31.697  2.2860 ?       ?      0.000000       2.286011  
1 1 1 -20 0   10 o 17.519  1.7984 2994.95    599.823   2994.95    599.823   0.0000     0.0000    17.519  1.7984 ?       ?      0.000000       1.798365  
1 1 1 -20 0   11 o 21.262  2.3253 4417.46    939.250   4417.46    939.250   0.0000     0.0000    21.262  2.3253 ?       ?      0.000000       2.325295  
1 1 1 -20 0   12 o 45.802  1.9612 20294.06   1730.76   20294.06   1730.76   0.0000     0.0000    45.802  1.9612 ?       ?      0.000000       1.961219  
1 1 1 -20 0   13 o 93.496  3.1175 84501.43   5621.00   84501.43   5621.00   0.0000     0.0000    93.496  3.1175 ?       ?      0.000000       3.117460  
1 1 1 -20 0   14 o 42.321  2.3920 17349.66   1947.00   17349.66   1947.00   0.0000     0.0000    42.321  2.3920 ?       ?      0.000000       2.391963  
1 1 1 -20 0   15 o 63.199  2.6180 38633.13   3188.33   38633.13   3188.33   0.0000     0.0000    63.199  2.6180 ?       ?      0.000000       2.617989  
1 1 1 -20 0   16 o 93.829  3.0806 85102.47   5574.56   85102.47   5574.56   0.0000     0.0000    93.829  3.0806 ?       ?      0.000000       3.080580  
1 1 1 -20 0   17 o 48.233  2.4301 22521.30   2256.34   22521.30   2256.34   0.0000     0.0000    48.233  2.4301 ?       ?      0.000000       2.430128  
1 1 1 -20 0   18 o 90.328  3.0564 78875.11   5323.91   78875.11   5323.91   0.0000     0.0000    90.328  3.0564 ?       ?      0.000000       3.056364  
1 1 1 -20 0   19 o 111.682 3.4567 120553.10  7446.51   120553.10  7446.51   0.0000     0.0000    111.682 3.4567 ?       ?      0.000000       3.456724  
1 1 1 -20 0   20 o 103.262 3.3007 103068.30  6573.74   103068.30  6573.74   0.0000     0.0000    103.262 3.3007 ?       ?      0.000000       3.300657  
1 1 1 -20 0   21 o 55.374  2.5284 29669.48   2696.65   29669.48   2696.65   0.0000     0.0000    55.374  2.5284 ?       ?      0.000000       2.528360  
1 1 1 -20 0   22 o 57.495  2.0621 31960.64   2285.91   31960.64   2285.91   0.0000     0.0000    57.495  2.0621 ?       ?      0.000000       2.062074  
1 1 1 -20 0   23 o 33.606  2.3749 10959.76   1531.41   10959.76   1531.41   0.0000     0.0000    33.606  2.3749 ?       ?      0.000000       2.374925  
1 1 1 -20 0   24 o 43.611  2.4053 18420.82   2017.93   18420.82   2017.93   0.0000     0.0000    43.611  2.4053 ?       ?      0.000000       2.405285  
1 1 1 -20 0   25 o 24.121  2.5039 5678.84    1149.46   5678.84    1149.46   0.0000     0.0000    24.121  2.5039 ?       ?      0.000000       2.503904  
1 1 1 -20 0   26 o 31.586  2.4288 9690.57    1470.20   9690.57    1470.20   0.0000     0.0000    31.586  2.4288 ?       ?      0.000000       2.428834  
1 1 1 -20 1   1  o 71.654  2.7529 49650.75   3802.44   54395.76   5351.60   44812.91   5403.69   74.964  3.7081 67.999  4.1344 6.965195       5.553712  
1 1 1 -20 1   2  o 53.947  2.4884 28161.42   2585.53   29071.95   3630.76   27224.61   3682.78   54.762  3.4507 52.975  3.6216 1.786983       5.002302  
1 1 1 -20 1   3  o 65.743  2.6502 41803.16   3357.93   39728.00   4725.10   43920.51   4772.91   64.028  3.8389 67.342  3.6841 -3.313927      5.320688  
1 1 1 -20 1   4  o 31.269  2.2734 9491.24    1363.45   11529.41   1923.49   7432.94    1932.96   34.431  2.9203 27.493  3.7373 6.938055       4.742939  
1 1 1 -20 1   5  o 59.531  2.5593 34284.13   2935.48   28880.31   4147.26   39709.55   4155.55   54.545  3.9641 64.039  3.3720 -9.493996      5.204294  
1 1 1 -20 1   6  o 38.498  2.3151 14363.08   1713.29   12947.40   2423.31   15777.94   2422.61   36.452  3.4848 40.301  3.1374 -3.849228      4.689054  
1 1 1 -20 1   7  o 23.513  2.2590 5387.58    1013.17   4912.49    1432.16   5863.57    1433.52   22.296  3.4364 24.446  3.1065 -2.150173      4.632403  
1 1 1 -20 1   8  o 57.177  2.5188 31628.54   2774.45   30946.99   3924.07   32309.80   3923.27   56.497  3.6155 57.737  3.5355 -1.240513      5.056853  
1 1 1 -20 1   9  o 102.234 4.6418 101132.00  9140.65   101132.00  9140.65   0.0000     0.0000    102.234 4.6418 ?       ?      0.000000       4.641778  
1 1 1 -20 1   10 o 49.973  2.4365 24171.03   2344.29   24171.03   2344.29   0.0000     0.0000    49.973  2.4365 ?       ?      0.000000       2.436462  
1 1 1 -20 1   11 o 57.601  1.9792 32075.03   2198.35   32075.03   2198.35   0.0000     0.0000    57.601  1.9792 ?       ?      0.000000       1.979178  
1 1 1 -20 1   12 o 108.573 3.4070 113937.90  7134.76   113937.90  7134.76   0.0000     0.0000    108.573 3.4070 ?       ?      0.000000       3.406960  
1 1 1 -20 1   13 o 38.992  2.3556 14734.36   1765.54   14734.36   1765.54   0.0000     0.0000    38.992  2.3556 ?       ?      0.000000       2.355604  
1 1 1 -20 1   14 o 63.868  2.6283 39454.70   3234.90   39454.70   3234.90   0.0000     0.0000    63.868  2.6283 ?       ?      0.000000       2.628317  
1 1 1 -20 1   15 o 58.933  2.3119 33587.88   2626.13   33587.88   2626.13   0.0000     0.0000    58.933  2.3119 ?       ?      0.000000       2.311920  
1 1 1 -20 1   16 o 16.197  2.7556 2604.02    831.103   2604.02    831.103   0.0000     0.0000    16.197  2.7556 ?       ?      0.000000       2.755610  
1 1 1 -20 1   17 o 129.318 3.9525 161631.30  9859.49   161631.30  9859.49   0.0000     0.0000    129.318 3.9525 ?       ?      0.000000       3.952526  
1 1 1 -20 1   18 o 35.004  2.3622 11884.98   1587.45   11884.98   1587.45   0.0000     0.0000    35.004  2.3622 ?       ?      0.000000       2.362153  
1 1 1 -20 1   19 o 94.458  3.1291 86249.59   5700.25   86249.59   5700.25   0.0000     0.0000    94.458  3.1291 ?       ?      0.000000       3.129130  
1 1 1 -20 1   20 o 60.950  2.5885 35935.48   3039.94   35935.48   3039.94   0.0000     0.0000    60.950  2.5885 ?       ?      0.000000       2.588541  
1 1 1 -20 1   21 o 20.110  2.6396 3972.14    1000.40   3972.14    1000.40   0.0000     0.0000    20.110  2.6396 ?       ?      0.000000       2.639585  
1 1 1 -20 1   22 o 21.979  2.1765 4710.36    911.736   4710.36    911.736   0.0000     0.0000    21.979  2.1765 ?       ?      0.000000       2.176538  
1 1 1 -20 1   23 o 28.182  2.3928 7724.49    1290.00   7724.49    1290.00   0.0000     0.0000    28.182  2.3928 ?       ?      0.000000       2.392803  
1 1 1 -20 1   24 o 62.471  2.6064 37749.32   3137.60   37749.32   3137.60   0.0000     0.0000    62.471  2.6064 ?       ?      0.000000       2.606429  
1 1 1 -20 1   25 f 17.517  2.8085 3037.42    917.987   3037.42    917.987   0.0000     0.0000    17.517  2.8085 ?       ?      0.000000       2.808538  
1 1 1 -20 1   26 o 42.832  2.0613 17756.08   1700.09   17756.08   1700.09   0.0000     0.0000    42.832  2.0613 ?       ?      0.000000       2.061333  
1 1 1 -20 2   1  o 29.853  2.2750 8655.46    1301.72   9850.62    1828.50   7427.31    1853.57   31.797  3.0136 27.503  3.5742 4.293900       4.675142  
1 1 1 -20 2   2  o 32.924  2.2824 10517.39   1442.25   11826.51   2022.67   9163.36    2057.06   34.865  3.0342 30.601  3.5464 4.264341       4.667311  
1 1 1 -20 2   3  o 21.540  2.2702 4530.00    930.186   3257.82    1303.21   5851.27    1328.11   18.024  3.8603 24.449  2.8672 -6.424906      4.808621  
1 1 1 -20 2   4  o 27.814  2.2604 7519.47    1203.70   5094.90    1691.35   10007.83   1713.46   22.633  4.0167 32.072  2.7943 -9.439117      4.893001  
1 1 1 -20 2   5  o 86.372  2.9118 72117.83   4850.03   63839.13   6647.69   81539.55   7091.77   81.199  4.2541 91.806  4.0096 -10.60731      5.845908  
1 1 1 -20 2   6  o 80.452  2.6293 62565.84   4079.71   64254.46   5771.94   60879.98   5767.21   81.491  3.6771 79.313  3.7761 2.177834       5.270629  
1 1 1 -20 2   7  o 45.121  1.9111 19693.85   1661.50   19585.97   2021.09   19918.74   2918.17   44.977  2.3348 45.294  3.3600 -0.3170929     4.091620  
1 1 1 -20 2   8  o 74.474  2.5843 53621.19   3711.26   56724.76   4952.65   49646.69   5604.64   76.572  3.3573 71.589  4.0707 4.983223       5.276566  
1 1 1 -20 2   9  o 162.559 4.5405 255364.00  14240.24  259119.80  20136.11  251606.41  20141.38  163.689 6.3820 161.291 6.4794 2.398148       9.094646  
1 1 1 -20 2   10 o 30.236  1.6719 8854.47    972.467   8854.47    972.467   0.0000     0.0000    30.236  1.6719 ?       ?      0.000000       1.671940  
1 1 1 -20 2   11 o 151.242 4.2953 221051.59  12533.13  221051.59  12533.13  0.0000     0.0000    151.242 4.2953 ?       ?      0.000000       4.295344  
1 1 1 -20 2   12 o 101.126 3.2596 98849.58   6357.56   98849.58   6357.56   0.0000     0.0000    101.126 3.2596 ?       ?      0.000000       3.259615  
1 1 1 -20 2   13 o 69.032  2.7049 46086.34   3599.15   46086.34   3599.15   0.0000     0.0000    69.032  2.7049 ?       ?      0.000000       2.704943  
1 1 1 -20 2   14 o 153.298 4.3372 227101.50  12827.33  227101.50  12827.33  0.0000     0.0000    153.298 4.3372 ?       ?      0.000000       4.337176  
1 1 1 -20 2   15 o 161.508 4.7679 252094.50  14855.16  252094.50  14855.16  0.0000     0.0000    161.508 4.7679 ?       ?      0.000000       4.767937  
1 1 1 -20 2   16 o 37.991  2.3676 13991.11   1728.44   13991.11   1728.44   0.0000     0.0000    37.991  2.3676 ?       ?      0.000000       2.367573  
1 1 1 -20 2   17 o 59.674  2.5668 34448.81   2951.20   34448.81   2951.20   0.0000     0.0000    59.674  2.5668 ?       ?      0.000000       2.566849  
1 1 1 -20 2   18 o 99.567  3.2224 95826.19   6188.06   95826.19   6188.06   0.0000     0.0000    99.567  3.2224 ?       ?      0.000000       3.222422  
1 1 1 -20 2   19 o 104.839 3.3238 106238.20  6721.02   106238.20  6721.02   0.0000     0.0000    104.839 3.3238 ?       ?      0.000000       3.323780  
1 1 1 -20 2   20 o 87.728  2.9419 74398.46   4977.23   74398.46   4977.23   0.0000     0.0000    87.728  2.9419 ?       ?      0.000000       2.941946  
1 1 1 -20 2   21 o 70.467  2.5466 48010.66   3459.83   48010.66   3459.83   0.0000     0.0000    70.467  2.5466 ?       ?      0.000000       2.546559  
1 1 1 -20 2   22 o 26.215  1.8101 6667.34    910.732   6667.34    910.732   0.0000     0.0000    26.215  1.8101 ?       ?      0.000000       1.810054  
1 1 1 -20 2   23 o 54.791  2.5121 29049.29   2651.08   29049.29   2651.08   0.0000     0.0000    54.791  2.5121 ?       ?      0.000000       2.512110  
1 1 1 -20 2   24 f 38.370  2.3751 14270.50   1751.35   14270.50   1751.35   0.0000     0.0000    38.370  2.3751 ?       ?      0.000000       2.375134  
1 1 1 -20 2   25 o 40.005  2.3274 15506.06   1790.35   15506.06   1790.35   0.0000     0.0000    40.005  2.3274 ?       ?      0.000000       2.327398  
1 1 1 -20 3   1  o 24.785  2.2639 5981.11    1071.67   6216.72    1503.44   5737.74    1528.00   25.176  3.1618 24.144  3.3687 1.032314       4.620053  
1 1 1 -20 3   2  o 101.543 3.2696 99665.93   6403.24   94899.73   9021.20   104505.40  9090.31   99.023  4.7310 103.934 4.5399 -4.910187      6.556894  
1 1 1 -20 3   3  o 35.423  2.2916 12166.72   1559.21   9122.59    2186.26   15317.81   2224.34   30.502  3.7931 39.722  2.9200 -9.219599      4.786919  
1 1 1 -20 3   4  o 102.076 3.2810 100714.60  6459.35   97428.69   9110.88   104035.50  9159.12   100.338 4.7150 103.697 4.5849 -3.359329      6.576690  
1 1 1 -20 3   5  o 118.456 3.6817 135624.00  8412.17   141548.20  11626.86  129116.20  12186.04  120.972 4.9875 115.506 5.4786 5.466133       7.408786  
1 1 1 -20 3   6  o 80.532  2.8874 62703.14   4483.24   65112.69   6337.92   60290.02   6342.60   82.019  4.0135 78.907  4.1771 3.111908       5.792768  
1 1 1 -20 3   7  o 47.023  2.3968 21406.86   2169.42   22301.43   3069.51   20514.02   3066.55   47.942  3.3361 45.960  3.4808 1.981785       4.821352  
1 1 1 -20 3   8  o 106.243 3.3538 109102.70  6872.62   103886.90  9719.21   114318.90  9719.50   103.610 4.8710 108.709 4.6403 -5.098679      6.727512  
1 1 1 -20 3   9  o 136.387 4.3293 179798.09  11388.64  181653.91  16107.18  177942.80  16104.75  137.023 6.1022 135.610 6.1655 1.412537       8.674725  
1 1 1 -20 3   10 o 49.682  2.4241 23890.85   2318.86   25755.56   3283.11   22034.64   3275.62   51.539  3.3161 47.635  3.5871 3.904408       4.885047  
1 1 1 -20 3   11 o 37.231  2.3154 13436.45   1656.57   13436.45   1656.57   0.0000     0.0000    37.231  2.3154 ?       ?      0.000000       2.315421  
1 1 1 -20 3   12 o 54.092  2.1271 28297.16   2217.67   28297.16   2217.67   0.0000     0.0000    54.092  2.1271 ?       ?      0.000000       2.127057  
1 1 1 -20 3   13 o 101.435 3.2678 99454.02   6393.03   99454.02   6393.03   0.0000     0.0000    101.435 3.2678 ?       ?      0.000000       3.267819  
1 1 1 -20 3   14 o 191.612 5.1974 354784.91  19214.85  354784.91  19214.85  0.0000     0.0000    191.612 5.1974 ?       ?      0.000000       5.197393  
1 1 1 -20 3   15 o 36.618  3.3436 13055.82   2338.45   13055.82   2338.45   0.0000     0.0000    36.618  3.3436 ?       ?      0.000000       3.343579  
1 1 1 -20 3   16 o 79.835  2.8717 61624.39   4420.35   61624.39   4420.35   0.0000     0.0000    79.835  2.8717 ?       ?      0.000000       2.871701  
1 1 1 -20 3   17 o 35.171  2.3521 11998.25   1588.45   11998.25   1588.45   0.0000     0.0000    35.171  2.3521 ?       ?      0.000000       2.352108  
1 1 1 -20 3   18 o 86.403  2.9836 72172.92   4970.98   72172.92   4970.98   0.0000     0.0000    86.403  2.9836 ?       ?      0.000000       2.983570  
1 1 1 -20 3   19 o 31.396  2.3479 9571.05    1413.23   9571.05    1413.23   0.0000     0.0000    31.396  2.3479 ?       ?      0.000000       2.347860  
1 1 1 -20 3   20 o 103.278 3.2937 103098.90  6560.87   103098.90  6560.87   0.0000     0.0000    103.278 3.2937 ?       ?      0.000000       3.293676  
1 1 1 -20 3   21 o 61.441  2.6008 36516.66   3079.03   36516.66   3079.03   0.0000     0.0000    61.441  2.6008 ?       ?      0.000000       2.600825  
1 1 1 -20 3   22 o 70.052  2.5516 47448.40   3446.20   47448.40   3446.20   0.0000     0.0000    70.052  2.5516 ?       ?      0.000000       2.551608  
1 1 1 -20 3   23 o 66.123  2.6562 42287.14   3384.97   42287.14   3384.97   0.0000     0.0000    66.123  2.6562 ?       ?      0.000000       2.656165  
1 1 1 -20 3   24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 3   25 o 36.789  2.3099 13120.37   1632.85   13120.37   1632.85   0.0000     0.0000    36.789  2.3099 ?       ?      0.000000       2.309913  
1 1 1 -20 4   1  o 60.248  2.3367 35102.14   2713.61   29809.04   3460.89   43549.46   4372.12   55.467  3.2451 67.072  3.3863 -11.60493      4.690194  
1 1 1 -20 4   2  o 70.506  2.7214 48072.97   3698.52   41444.29   5203.73   54839.83   5257.69   65.383  4.1425 75.274  3.6274 -9.891258      5.506227  
1 1 1 -20 4   3  o 62.865  2.6032 38226.34   3153.58   35011.05   4435.12   41514.33   4484.98   60.092  3.8418 65.472  3.5605 -5.380302      5.238019  
1 1 1 -20 4   4  o 87.957  3.0206 74791.16   5123.21   80221.73   7223.15   69293.41   7267.68   91.055  4.1183 84.595  4.4644 6.460197       6.073838  
1 1 1 -20 4   5  o 63.805  2.6215 39377.48   3223.38   37578.62   4545.59   41197.00   4571.62   62.268  3.7981 65.216  3.6443 -2.948372      5.263708  
1 1 1 -20 4   6  o 49.357  2.4296 23580.63   2308.73   19366.75   3258.51   27828.49   3271.62   44.622  3.8180 53.590  3.1754 -8.968479      4.965907  
1 1 1 -20 4   7  o 37.824  2.3124 13866.30   1681.04   12551.96   2375.95   15183.75   2378.76   35.887  3.4716 39.530  3.1418 -3.642910      4.682182  
1 1 1 -20 4   8  o 60.195  3.6346 35115.64   4205.47   35115.64   4205.47   0.0000     0.0000    60.195  3.6346 ?       ?      0.000000       3.634565  
1 1 1 -20 4   9  o 142.516 4.2870 196300.09  11785.70  192125.30  17530.36  199743.41  15920.67  140.908 6.4592 143.711 5.7480 -2.802444      8.646482  
1 1 1 -20 4   10 o 162.152 4.5302 254086.59  14172.24  263371.41  20044.82  244805.91  20040.32  165.032 6.3009 159.091 6.5367 5.941299       9.079062  
1 1 1 -20 4   11 o 44.904  3.3765 19580.48   2906.63   19580.48   2906.63   0.0000     0.0000    44.904  3.3765 ?       ?      0.000000       3.376490  
1 1 1 -20 4   12 o 64.829  2.3683 40636.06   2960.12   40636.06   2960.12   0.0000     0.0000    64.829  2.3683 ?       ?      0.000000       2.368337  
1 1 1 -20 4   13 o 66.269  2.6552 42473.88   3391.22   42473.88   3391.22   0.0000     0.0000    66.269  2.6552 ?       ?      0.000000       2.655174  
1 1 1 -20 4   14 o 32.931  2.3245 10523.73   1468.80   10523.73   1468.80   0.0000     0.0000    32.931  2.3245 ?       ?      0.000000       2.324485  
1 1 1 -20 4   15 o 141.975 4.2965 194815.00  11766.88  194815.00  11766.88  0.0000     0.0000    141.975 4.2965 ?       ?      0.000000       4.296542  
1 1 1 -20 4   16 o 127.250 3.7791 156494.91  9276.86   156494.91  9276.86   0.0000     0.0000    127.250 3.7791 ?       ?      0.000000       3.779148  
1 1 1 -20 4   17 o 97.979  3.1943 92794.77   6036.04   92794.77   6036.04   0.0000     0.0000    97.979  3.1943 ?       ?      0.000000       3.194270  
1 1 1 -20 4   18 o 85.836  2.8909 71225.02   4785.34   71225.02   4785.34   0.0000     0.0000    85.836  2.8909 ?       ?      0.000000       2.890900  
1 1 1 -20 4   19 o 24.399  1.8991 5783.40    887.805   5783.40    887.805   0.0000     0.0000    24.399  1.8991 ?       ?      0.000000       1.899060  
1 1 1 -20 4   20 o 66.518  3.8018 42863.75   4863.39   42863.75   4863.39   0.0000     0.0000    66.518  3.8018 ?       ?      0.000000       3.801763  
1 1 1 -20 4   21 o 84.487  2.8692 69005.25   4674.75   69005.25   4674.75   0.0000     0.0000    84.487  2.8692 ?       ?      0.000000       2.869247  
1 1 1 -20 4   22 o 56.233  2.5319 30595.61   2742.49   30595.61   2742.49   0.0000     0.0000    56.233  2.5319 ?       ?      0.000000       2.531866  
1 1 1 -20 4   23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 4   24 o 46.862  2.3898 21260.52   2155.67   21260.52   2155.67   0.0000     0.0000    46.862  2.3898 ?       ?      0.000000       2.389820  
1 1 1 -20 4   25 o 45.855  2.3815 20358.60   2101.73   20358.60   2101.73   0.0000     0.0000    45.855  2.3815 ?       ?      0.000000       2.381489  
1 1 1 -20 5   1  o 68.552  2.7023 45447.47   3570.55   41924.84   5030.03   49025.22   5069.23   65.772  3.9786 71.158  3.7016 -5.385643      5.434250  
1 1 1 -20 5   2  o 58.806  2.5509 33455.27   2890.14   28475.74   4065.22   38544.33   4109.69   54.164  3.9128 63.089  3.3855 -8.925762      5.174076  
1 1 1 -20 5   3  o 74.156  2.6143 53166.16   3738.07   57884.35   5642.27   49475.21   4990.40   77.332  3.7896 71.488  3.6265 5.843666       5.245233  
1 1 1 -20 5   4  o 23.514  2.2625 5388.26    1014.76   4276.94    1424.33   6533.78    1446.08   20.735  3.6923 25.845  2.9501 -5.109619      4.726080  
1 1 1 -20 5   5  o 32.110  2.2770 10006.22   1402.83   7903.24    1973.89   12152.38   1994.06   28.371  3.6900 35.353  2.9475 -6.982519      4.722694  
1 1 1 -20 5   6  o 62.396  2.6012 37658.69   3127.59   34812.91   4414.80   40525.93   4431.41   59.921  3.8352 64.686  3.5611 -4.764393      5.233528  
1 1 1 -20 5   7  o 74.695  2.5992 53939.23   3743.61   52125.32   5661.79   55348.31   4990.13   73.363  4.0115 75.632  3.4253 -2.269463      5.274926  
1 1 1 -20 5   8  o 109.478 3.4597 115846.50  7305.53   118393.40  10214.44  113179.20  10452.83  110.626 4.7925 108.147 5.0185 2.478424       6.939244  
1 1 1 -20 5   9  o 89.738  2.9760 77844.93   5150.38   73672.29   7125.66   82409.52   7452.81   87.245  4.2419 92.287  4.1926 -5.042343      5.964201  
1 1 1 -20 5   10 o 109.263 3.4104 115391.30  7187.59   120523.10  10170.69  110271.20  10158.89  111.621 4.7289 106.750 4.9412 4.871353       6.839417  
1 1 1 -20 5   11 o 101.966 3.2683 100497.30  6427.47   100103.10  9094.08   100890.80  9085.56   101.712 4.6420 102.113 4.6192 -0.4012604     6.548659  
1 1 1 -20 5   12 o 17.467  2.3869 3000.88    784.130   3000.88    784.130   0.0000     0.0000    17.467  2.3869 ?       ?      0.000000       2.386917  
1 1 1 -20 5   13 o 106.927 3.3955 110513.80  7002.88   110513.80  7002.88   0.0000     0.0000    106.927 3.3955 ?       ?      0.000000       3.395536  
1 1 1 -20 5   14 o 102.463 3.2932 101479.80  6508.02   101479.80  6508.02   0.0000     0.0000    102.463 3.2932 ?       ?      0.000000       3.293196  
1 1 1 -20 5   15 o 67.876  2.6889 44556.61   3517.70   44556.61   3517.70   0.0000     0.0000    67.876  2.6889 ?       ?      0.000000       2.688890  
1 1 1 -20 5   16 o 48.936  2.0747 23165.44   1956.25   23165.44   1956.25   0.0000     0.0000    48.936  2.0747 ?       ?      0.000000       2.074674  
1 1 1 -20 5   17 o 111.807 3.4650 120825.10  7472.72   120825.10  7472.72   0.0000     0.0000    111.807 3.4650 ?       ?      0.000000       3.465000  
1 1 1 -20 5   18 o 44.577  2.4025 19243.44   2060.65   19243.44   2060.65   0.0000     0.0000    44.577  2.4025 ?       ?      0.000000       2.402545  
1 1 1 -20 5   19 o 60.107  2.5715 34950.27   2978.09   34950.27   2978.09   0.0000     0.0000    60.107  2.5715 ?       ?      0.000000       2.571487  
1 1 1 -20 5   20 o 114.343 3.5799 126370.30  7895.33   126370.30  7895.33   0.0000     0.0000    114.343 3.5799 ?       ?      0.000000       3.579858  
1 1 1 -20 5   21 o 37.453  2.3679 13598.72   1703.89   13598.72   1703.89   0.0000     0.0000    37.453  2.3679 ?       ?      0.000000       2.367866  
1 1 1 -20 5   22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 5   23 o 9.4110  2.6667 876.657    506.676   876.657    506.676   0.0000     0.0000    9.4110  2.6667 ?       ?      0.000000       2.666663  
1 1 1 -20 5   24 o 32.674  2.2930 10359.17   1437.67   10359.17   1437.67   0.0000     0.0000    32.674  2.2930 ?       ?      0.000000       2.292977  
1 1 1 -20 5   25 o 45.138  2.3785 19728.45   2066.08   19728.45   2066.08   0.0000     0.0000    45.138  2.3785 ?       ?      0.000000       2.378530  
1 1 1 -20 6   1  o 63.134  2.6224 38554.96   3190.46   31916.49   4496.52   45285.64   4527.64   57.347  4.0869 68.396  3.4388 -11.04964      5.341167  
1 1 1 -20 6   2  o 95.381  3.1104 87940.53   5721.67   85434.41   8189.27   90330.63   7997.46   93.954  4.5267 96.625  4.2966 -2.671295      6.241112  
1 1 1 -20 6   3  o 67.523  2.4143 44081.80   3143.16   46821.98   4093.55   40145.70   4906.19   69.568  3.0544 64.357  3.9667 5.210503       5.006425  
1 1 1 -20 6   4  o 44.446  1.8591 19108.26   1592.22   19864.63   1921.69   17451.97   2843.69   45.303  2.2031 42.368  3.5068 2.934875       4.141442  
1 1 1 -20 6   5  o 69.566  2.7079 46800.27   3631.01   49609.07   5120.81   43960.08   5149.34   71.581  3.7171 67.356  3.9764 4.225060       5.443176  
1 1 1 -20 6   6  o 105.211 3.3422 106994.50  6782.15   106787.00  9581.38   107202.90  9601.47   105.055 4.7347 105.260 4.7354 -0.2047577     6.696412  
1 1 1 -20 6   7  o 67.047  3.7867 43545.89   4883.20   43545.89   4883.20   0.0000     0.0000    67.047  3.7867 ?       ?      0.000000       3.786705  
1 1 1 -20 6   8  o 60.027  2.5596 34855.82   2960.38   35419.14   4195.38   34297.19   4177.88   60.457  3.6097 59.486  3.6544 0.9714317      5.136628  
1 1 1 -20 6   9  o 20.103  1.6384 3928.24    630.564   3918.31    735.253   3955.84    1226.08   20.052  1.9222 19.978  3.2925 0.7445526E-01  3.812528  
1 1 1 -20 6   10 o 131.305 3.8617 166624.00  9781.74   168943.30  13844.07  164311.80  13822.90  132.161 5.4357 130.331 5.5043 1.830154       7.735912  
1 1 1 -20 6   11 o 60.669  2.2881 35592.16   2676.00   38116.26   4279.45   33971.47   3429.13   62.728  3.5471 59.238  3.0073 3.490360       4.650335  
1 1 1 -20 6   12 o 55.067  2.1523 29325.71   2284.52   29325.71   2284.52   0.0000     0.0000    55.067  2.1523 ?       ?      0.000000       2.152338  
1 1 1 -20 6   13 o 85.175  2.8587 70131.11   4695.56   70131.11   4695.56   0.0000     0.0000    85.175  2.8587 ?       ?      0.000000       2.858663  
1 1 1 -20 6   14 o 54.648  2.5020 28897.55   2633.57   28897.55   2633.57   0.0000     0.0000    54.648  2.5020 ?       ?      0.000000       2.502030  
1 1 1 -20 6   15 o 67.758  2.6901 44402.16   3513.13   44402.16   3513.13   0.0000     0.0000    67.758  2.6901 ?       ?      0.000000       2.690097  
1 1 1 -20 6   16 o 74.337  2.7855 53434.79   3991.82   53434.79   3991.82   0.0000     0.0000    74.337  2.7855 ?       ?      0.000000       2.785495  
1 1 1 -20 6   17 o 32.137  2.3552 10026.26   1451.59   10026.26   1451.59   0.0000     0.0000    32.137  2.3552 ?       ?      0.000000       2.355231  
1 1 1 -20 6   18 o 50.470  2.0962 24638.05   2038.65   24638.05   2038.65   0.0000     0.0000    50.470  2.0962 ?       ?      0.000000       2.096184  
1 1 1 -20 6   19 o 90.313  3.0565 78848.86   5323.28   78848.86   5323.28   0.0000     0.0000    90.313  3.0565 ?       ?      0.000000       3.056514  
1 1 1 -20 6   20 o 64.402  2.6195 40115.38   3251.14   40115.38   3251.14   0.0000     0.0000    64.402  2.6195 ?       ?      0.000000       2.619489  
1 1 1 -20 6   21 o 45.801  2.3858 20311.08   2102.98   20311.08   2102.98   0.0000     0.0000    45.801  2.3858 ?       ?      0.000000       2.385761  
1 1 1 -20 6   22 o 58.546  2.2186 33144.54   2503.91   33144.54   2503.91   0.0000     0.0000    58.546  2.2186 ?       ?      0.000000       2.218611  
1 1 1 -20 6   23 o 47.741  2.4029 22063.49   2208.26   22063.49   2208.26   0.0000     0.0000    47.741  2.4029 ?       ?      0.000000       2.402873  
1 1 1 -20 6   24 o 21.903  2.3379 4685.13    973.626   4685.13    973.626   0.0000     0.0000    21.903  2.3379 ?       ?      0.000000       2.337868  
1 1 1 -20 7   1  o 54.547  2.1056 28773.65   2213.97   29735.82   2763.12   27048.12   3700.30   55.433  2.5882 52.800  3.6514 2.632999       4.475665  
1 1 1 -20 7   2  o 73.872  2.5702 52757.06   3661.10   56691.48   4850.91   47549.95   5580.60   76.552  3.2889 70.051  4.1436 6.500977       5.290208  
1 1 1 -20 7   3  o 46.686  1.9133 21081.20   1721.41   21909.73   2092.79   19347.94   3026.93   47.579  2.2843 44.623  3.5415 2.956863       4.214315  
1 1 1 -20 7   4  o 66.746  2.3774 43072.29   3059.59   47410.66   3975.19   36767.13   4792.29   70.009  2.9468 61.573  4.0527 8.435841       5.010766  
1 1 1 -20 7   5  o 49.524  2.4283 23739.84   2315.39   24721.01   3262.50   22744.14   3286.56   50.486  3.3654 48.403  3.5404 2.082497       4.884691  
1 1 1 -20 7   6  o 151.148 4.5177 220797.80  13172.29  221347.41  17702.04  220116.00  19717.38  151.282 6.0714 150.830 6.7865 0.4525146      9.105966  
1 1 1 -20 7   7  o 190.735 5.5198 351581.31  20310.87  363505.81  26826.62  335564.91  31090.59  193.891 7.1767 186.217 8.6691 7.674835       11.25430  
1 1 1 -20 7   8  o 21.870  1.6164 4643.50    677.859   4862.06    1352.04   4570.12    783.436   22.205  3.2491 21.673  1.8907 0.5319118      3.759140  
1 1 1 -20 7   9  o 139.640 4.2123 188458.09  11346.45  193983.80  15375.73  181851.09  16813.04  141.625 5.6329 137.085 6.3682 4.539902       8.501967  
1 1 1 -20 7   10 o 56.705  2.5100 31109.58   2741.87   30467.26   3885.99   31746.37   3869.24   56.056  3.6088 57.231  3.5178 -1.175034      5.039706  
1 1 1 -20 7   11 o 103.532 3.3092 103606.80  6607.96   97294.39   9385.40   109811.90  9305.25   100.261 4.8617 106.545 4.5327 -6.283287      6.646913  
1 1 1 -20 7   12 o 60.940  3.6514 35987.94   4277.55   35987.94   4277.55   0.0000     0.0000    60.940  3.6514 ?       ?      0.000000       3.651419  
1 1 1 -20 7   13 o 126.799 3.7750 155388.59  9233.87   155388.59  9233.87   0.0000     0.0000    126.799 3.7750 ?       ?      0.000000       3.775032  
1 1 1 -20 7   14 o 30.862  1.7062 9225.24    1012.94   9225.24    1012.94   0.0000     0.0000    30.862  1.7062 ?       ?      0.000000       1.706170  
1 1 1 -20 7   15 o 93.295  3.0775 84137.74   5537.27   84137.74   5537.27   0.0000     0.0000    93.295  3.0775 ?       ?      0.000000       3.077525  
1 1 1 -20 7   16 o 109.659 3.4258 116229.00  7246.09   116229.00  7246.09   0.0000     0.0000    109.659 3.4258 ?       ?      0.000000       3.425796  
1 1 1 -20 7   17 o 17.993  2.6285 3192.28    886.393   3192.28    886.393   0.0000     0.0000    17.993  2.6285 ?       ?      0.000000       2.628474  
1 1 1 -20 7   18 o 43.545  2.3998 18364.75   2010.26   18364.75   2010.26   0.0000     0.0000    43.545  2.3998 ?       ?      0.000000       2.399778  
1 1 1 -20 7   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 7   20 o 15.894  2.4891 2498.25    738.983   2498.25    738.983   0.0000     0.0000    15.894  2.4891 ?       ?      0.000000       2.489117  
1 1 1 -20 7   21 o 44.676  2.3768 19327.09   2043.24   19327.09   2043.24   0.0000     0.0000    44.676  2.3768 ?       ?      0.000000       2.376766  
1 1 1 -20 7   22 o 45.034  2.3798 19637.72   2062.33   19637.72   2062.33   0.0000     0.0000    45.034  2.3798 ?       ?      0.000000       2.379754  
1 1 1 -20 7   23 o 46.749  2.3957 21158.20   2155.68   21158.20   2155.68   0.0000     0.0000    46.749  2.3957 ?       ?      0.000000       2.395716  
1 1 1 -20 7   24 o 64.578  2.6248 40335.97   3266.70   40335.97   3266.70   0.0000     0.0000    64.578  2.6248 ?       ?      0.000000       2.624804  
1 1 1 -20 8   1  o 67.384  3.8204 43985.67   4951.25   0.0000     0.0000    43985.67   4951.25   ?       ?      67.384  3.8204 0.000000       3.820400  
1 1 1 -20 8   2  o 26.623  1.7300 6872.82    884.660   5547.02    1014.87   11067.94   1805.28   23.864  2.2278 33.740  2.7956 -9.876072      3.574734  
1 1 1 -20 8   3  o 15.043  1.8647 2218.60    530.132   1915.65    623.121   3012.52    1008.74   13.885  2.4112 17.400  3.1164 -3.514424      3.940267  
1 1 1 -20 8   4  o 12.538  2.0030 1555.87    468.669   1481.59    565.229   1719.29    838.406   12.165  2.4898 13.092  3.3137 -0.9263792     4.144851  
1 1 1 -20 8   5  o 61.902  2.5917 37065.42   3091.42   39935.96   4358.52   34159.27   4385.46   64.214  3.5282 59.353  3.8467 4.860474       5.219695  
1 1 1 -20 8   6  o 92.453  3.0999 82629.20   5526.99   88312.70   7805.25   76913.23   7827.50   95.540  4.2409 89.132  4.5626 6.408043       6.229128  
1 1 1 -20 8   7  o 108.874 3.4141 114571.30  7169.62   118732.20  10134.51  110402.20  10144.25  110.786 4.7478 106.814 4.9310 3.972633       6.845208  
1 1 1 -20 8   8  o 68.592  2.4783 45490.10   3277.49   43352.90   4298.31   48458.71   5065.84   66.922  3.3363 70.743  3.7211 -3.821228      4.997733  
1 1 1 -20 8   9  o 131.199 3.8674 166356.00  9788.16   163812.80  13853.98  168890.80  13831.15  130.132 5.5252 132.141 5.4315 -2.009048      7.747861  
1 1 1 -20 8   10 o 74.096  2.7731 53087.61   3961.20   53179.14   5617.83   52997.09   5586.26   74.107  3.9395 73.980  3.9240 0.1264877      5.560380  
1 1 1 -20 8   11 o 52.089  2.4484 26257.51   2456.12   28361.28   3485.75   24183.10   3461.33   54.092  3.3533 49.914  3.6153 4.177925       4.931069  
1 1 1 -20 8   12 o 40.275  1.7503 15692.81   1358.16   16877.72   1629.76   12999.51   2457.11   41.759  2.0270 36.521  3.5276 5.237244       4.068495  
1 1 1 -20 8   13 o 136.342 4.1406 179662.59  10889.84  179662.59  10889.84  0.0000     0.0000    136.342 4.1406 ?       ?      0.000000       4.140631  
1 1 1 -20 8   14 o 5.6453  2.2497 151.807    368.656   151.807    368.656   0.0000     0.0000    5.6453  2.2497 ?       ?      0.000000       2.249715  
1 1 1 -20 8   15 o 117.051 3.5773 132420.09  8077.03   132420.09  8077.03   0.0000     0.0000    117.051 3.5773 ?       ?      0.000000       3.577320  
1 1 1 -20 8   16 o 52.871  2.4893 27052.09   2534.59   27052.09   2534.59   0.0000     0.0000    52.871  2.4893 ?       ?      0.000000       2.489317  
1 1 1 -20 8   17 o 92.437  4.3965 82694.15   7825.91   82694.15   7825.91   0.0000     0.0000    92.437  4.3965 ?       ?      0.000000       4.396475  
1 1 1 -20 8   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 8   19 o 47.747  2.4080 22069.37   2213.24   22069.37   2213.24   0.0000     0.0000    47.747  2.4080 ?       ?      0.000000       2.408016  
1 1 1 -20 8   20 o 62.456  2.3179 37717.57   2790.84   37717.57   2790.84   0.0000     0.0000    62.456  2.3179 ?       ?      0.000000       2.317855  
1 1 1 -20 8   21 o 65.081  2.6341 40965.21   3303.83   40965.21   3303.83   0.0000     0.0000    65.081  2.6341 ?       ?      0.000000       2.634111  
1 1 1 -20 8   22 o 58.958  2.5454 33627.80   2891.44   33627.80   2891.44   0.0000     0.0000    58.958  2.5454 ?       ?      0.000000       2.545442  
1 1 1 -20 8   23 o 13.029  2.6536 1699.06    644.979   1699.06    644.979   0.0000     0.0000    13.029  2.6536 ?       ?      0.000000       2.653619  
1 1 1 -20 9   1  o 51.013  2.0431 25168.42   2008.68   25095.67   2482.41   25306.37   3418.55   50.917  2.5325 51.075  3.4867 -0.1576157     4.309385  
1 1 1 -20 9   2  o 108.419 3.4403 113618.50  7194.17   104924.40  10250.32  122058.60  10099.52  104.115 5.1136 112.334 4.6656 -8.218292      6.922160  
1 1 1 -20 9   3  o 122.090 3.7753 144070.50  8890.85   136366.41  12909.43  151021.91  12262.62  118.703 5.6476 124.957 5.0922 -6.253471      7.604306  
1 1 1 -20 9   4  o 56.657  2.5227 31057.28   2753.32   25742.95   3880.30   36446.11   3907.41   51.483  3.9325 61.347  3.3104 -9.863884      5.140342  
1 1 1 -20 9   5  o 48.361  2.4152 22639.72   2248.59   22194.59   3167.54   23091.91   3192.57   47.818  3.4533 48.783  3.4102 -0.9650383     4.853340  
1 1 1 -20 9   6  o 122.267 3.6807 144481.70  8681.07   138542.30  12261.89  150450.30  12291.95  119.664 5.3193 124.719 5.1142 -5.055000      7.379030  
1 1 1 -20 9   7  o 143.642 4.3196 199412.59  11969.17  194299.20  17795.25  203637.00  16174.52  141.702 6.5202 145.105 5.7835 -3.403366      8.715625  
1 1 1 -20 9   8  o 83.936  2.9475 68113.52   4770.46   65331.41   6746.54   70895.48   6746.37   82.144  4.2674 85.588  4.0934 -3.444077      5.913309  
1 1 1 -20 9   9  o 121.190 3.6606 141947.80  8557.62   139428.30  12115.24  144456.59  12089.40  120.050 5.2383 122.204 5.1340 -2.154037      7.334673  
1 1 1 -20 9   10 o 50.798  2.4401 24974.77   2386.76   23985.93   3389.55   25947.25   3361.40   49.713  3.5540 51.727  3.3835 -2.014000      4.906997  
1 1 1 -20 9   11 o 44.767  2.3700 19405.58   2041.65   17209.60   2900.73   21561.43   2874.10   42.063  3.6057 47.147  3.1751 -5.084686      4.804385  
1 1 1 -20 9   12 o 28.725  2.2489 8016.13    1237.59   10025.61   1759.26   6047.45    1741.31   32.094  2.8686 24.745  3.7622 7.349491       4.731070  
1 1 1 -20 9   13 o 87.132  3.0042 73395.77   5047.69   73395.77   5047.69   0.0000     0.0000    87.132  3.0042 ?       ?      0.000000       3.004244  
1 1 1 -20 9   14 o 52.889  2.1485 27054.82   2189.88   27054.82   2189.88   0.0000     0.0000    52.889  2.1485 ?       ?      0.000000       2.148474  
1 1 1 -20 9   15 o 64.488  2.6386 40224.15   3279.17   40224.15   3279.17   0.0000     0.0000    64.488  2.6386 ?       ?      0.000000       2.638592  
1 1 1 -20 9   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 9   17 o 29.803  2.2770 8626.69    1300.62   8626.69    1300.62   0.0000     0.0000    29.803  2.2770 ?       ?      0.000000       2.277001  
1 1 1 -20 9   18 o 71.017  2.7204 48770.62   3724.13   48770.62   3724.13   0.0000     0.0000    71.017  2.7204 ?       ?      0.000000       2.720434  
1 1 1 -20 9   19 o 61.178  2.5793 36204.98   3040.61   36204.98   3040.61   0.0000     0.0000    61.178  2.5793 ?       ?      0.000000       2.579334  
1 1 1 -20 9   20 o 52.967  2.4718 27149.18   2521.45   27149.18   2521.45   0.0000     0.0000    52.967  2.4718 ?       ?      0.000000       2.471807  
1 1 1 -20 9   21 o 33.653  2.2994 10987.05   1485.41   10987.05   1485.41   0.0000     0.0000    33.653  2.2994 ?       ?      0.000000       2.299350  
1 1 1 -20 9   22 o 32.479  2.2940 10236.65   1429.64   10236.65   1429.64   0.0000     0.0000    32.479  2.2940 ?       ?      0.000000       2.294042  
1 1 1 -20 9   23 o 67.970  2.4461 44667.69   3205.65   44667.69   3205.65   0.0000     0.0000    67.970  2.4461 ?       ?      0.000000       2.446126  
1 1 1 -20 10  1  o 51.023  2.0466 25178.92   2012.52   25047.93   2485.42   25428.36   3429.64   50.868  2.5380 51.198  3.4896 -0.3298149     4.314927  
1 1 1 -20 10  2  o 99.605  3.2257 95900.43   6196.71   94928.17   8704.57   96899.44   8823.57   99.046  4.5630 100.071 4.5778 -1.024597      6.463539  
1 1 1 -20 10  3  o 51.184  2.4641 25355.74   2428.59   24582.83   3431.38   26131.51   3437.73   50.331  3.5531 51.907  3.4489 -1.575867      4.951708  
1 1 1 -20 10  4  o 109.307 3.4288 115483.30  7229.08   117428.90  10212.99  113529.70  10233.95  110.173 4.8117 108.320 4.9049 1.852325       6.871000  
1 1 1 -20 10  5  o 36.645  2.3084 13018.34   1625.35   13814.63   2291.52   12212.14   2305.74   37.690  3.1778 35.398  3.4152 2.292034       4.664961  
1 1 1 -20 10  6  o 47.262  1.9287 21605.06   1756.69   22295.67   2142.99   20190.34   3067.16   47.996  2.3189 45.592  3.5105 2.403931       4.207248  
1 1 1 -20 10  7  o 131.795 3.8809 167870.70  9866.97   167332.41  13943.31  168410.70  13964.71  131.526 5.5016 131.950 5.4922 -0.4242096     7.773739  
1 1 1 -20 10  8  o 109.193 3.4200 115244.10  7203.01   115273.50  10183.83  115214.70  10189.37  109.154 4.8431 109.126 4.8470 0.2809143E-01  6.851984  
1 1 1 -20 10  9  o 45.220  3.3916 19856.41   2940.30   19856.41   2940.30   0.0000     0.0000    45.220  3.3916 ?       ?      0.000000       3.391603  
1 1 1 -20 10  10 o 57.397  2.5265 31873.01   2793.66   31060.59   3966.48   32672.72   3935.38   56.598  3.6483 58.062  3.5263 -1.463718      5.073922  
1 1 1 -20 10  11 o 86.910  2.9910 73021.32   5012.70   78825.98   7116.85   67306.55   7061.53   90.259  4.0936 83.373  4.4013 6.885780       6.010748  
1 1 1 -20 10  12 o 11.001  2.1784 1209.92    446.431   894.321    545.650   1848.93    776.422   9.5418  2.7873 13.570  3.0385 -4.028201      4.123279  
1 1 1 -20 10  13 o 55.569  3.5593 29939.43   3799.64   29939.43   3799.64   0.0000     0.0000    55.569  3.5593 ?       ?      0.000000       3.559340  
1 1 1 -20 10  14 o 77.657  2.8460 58310.15   4260.96   58310.15   4260.96   0.0000     0.0000    77.657  2.8460 ?       ?      0.000000       2.845979  
1 1 1 -20 10  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 10  16 o 82.255  2.9149 65414.17   4623.03   65414.17   4623.03   0.0000     0.0000    82.255  2.9149 ?       ?      0.000000       2.914880  
1 1 1 -20 10  17 o 35.309  2.2992 12089.24   1559.23   12089.24   1559.23   0.0000     0.0000    35.309  2.2992 ?       ?      0.000000       2.299156  
1 1 1 -20 10  18 o 98.122  3.1978 93066.80   6051.49   93066.80   6051.49   0.0000     0.0000    98.122  3.1978 ?       ?      0.000000       3.197763  
1 1 1 -20 10  19 o 75.129  2.7940 54577.70   4046.82   54577.70   4046.82   0.0000     0.0000    75.129  2.7940 ?       ?      0.000000       2.794045  
1 1 1 -20 10  20 o 73.016  2.7603 51553.23   3885.28   51553.23   3885.28   0.0000     0.0000    73.016  2.7603 ?       ?      0.000000       2.760306  
1 1 1 -20 10  21 o 59.191  2.5539 33894.01   2912.53   33894.01   2912.53   0.0000     0.0000    59.191  2.5539 ?       ?      0.000000       2.553911  
1 1 1 -20 10  22 o 26.874  2.2899 7024.47    1177.17   7024.47    1177.17   0.0000     0.0000    26.874  2.2899 ?       ?      0.000000       2.289946  
1 1 1 -20 11  1  o 38.888  1.6746 14629.99   1254.70   16011.69   1480.45   11107.17   2363.92   40.677  1.8897 33.714  3.6909 6.962784       4.146571  
1 1 1 -20 11  2  o 109.119 3.4332 115087.40  7225.89   108981.50  10219.74  121191.40  10218.16  106.119 5.0008 111.930 4.7378 -5.810768      6.888748  
1 1 1 -20 11  3  o 237.234 8.8789 544206.19  40607.07  544206.19  40607.07  0.0000     0.0000    237.234 8.8789 ?       ?      0.000000       8.878939  
1 1 1 -20 11  4  o 108.387 3.4148 113548.50  7138.81   120124.90  10093.70  106966.70  10097.90  111.437 4.7007 105.132 4.9878 6.304977       6.853810  
1 1 1 -20 11  5  o 54.156  2.1475 28364.39   2241.55   26949.00   2805.27   30864.10   3728.05   52.757  2.7630 56.432  3.4371 -3.675095      4.409993  
1 1 1 -20 11  6  o 9.9818  2.5358 999.320    489.704   1169.56    688.755   825.275    696.402   10.883  3.1174 9.5588  3.2032 1.324672       4.469809  
1 1 1 -20 11  7  o 71.230  2.5297 49054.06   3474.35   50309.65   5311.92   48115.32   4593.05   72.080  3.8297 70.509  3.3830 1.571152       5.109930  
1 1 1 -20 11  8  o 78.305  2.8499 59286.33   4302.51   61387.85   6079.81   57178.08   6089.54   79.635  3.9657 76.841  4.1186 2.794098       5.717539  
1 1 1 -20 11  9  o 113.531 3.5056 124578.40  7676.95   123029.70  10861.26  126124.60  10852.45  112.766 4.9998 114.181 4.9332 -1.415192      7.023853  
1 1 1 -20 11  10 o 69.082  2.6971 46151.84   3591.32   47332.73   5094.13   44984.97   5063.79   69.911  3.7872 68.145  3.8636 1.765381       5.410215  
1 1 1 -20 11  11 o 25.573  1.2805 6330.92    630.398   4889.34    878.631   7860.29    904.990   22.408  2.0531 28.483  1.6523 -6.074917      2.635424  
1 1 1 -20 11  12 f 101.516 3.2722 99613.98   6406.64   86844.24   9091.34   112211.20  9029.70   94.704  4.9884 107.712 4.3498 -13.00790      6.618573  
1 1 1 -20 11  13 o 66.912  3.7970 43371.53   4886.42   43371.53   4886.42   0.0000     0.0000    66.912  3.7970 ?       ?      0.000000       3.797018  
1 1 1 -20 11  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 11  15 o 65.685  2.6560 41729.29   3362.21   41729.29   3362.21   0.0000     0.0000    65.685  2.6560 ?       ?      0.000000       2.655989  
1 1 1 -20 11  16 o 30.957  2.2844 9303.93    1356.07   9303.93    1356.07   0.0000     0.0000    30.957  2.2844 ?       ?      0.000000       2.284379  
1 1 1 -20 11  17 o 57.199  2.5255 31653.19   2782.83   31653.19   2782.83   0.0000     0.0000    57.199  2.5255 ?       ?      0.000000       2.525472  
1 1 1 -20 11  18 o 67.774  2.6731 44421.89   3491.80   44421.89   3491.80   0.0000     0.0000    67.774  2.6731 ?       ?      0.000000       2.673076  
1 1 1 -20 11  19 o 45.976  2.3921 20466.23   2116.60   20466.23   2116.60   0.0000     0.0000    45.976  2.3921 ?       ?      0.000000       2.392070  
1 1 1 -20 11  20 o 96.997  3.1794 90946.33   5947.60   90946.33   5947.60   0.0000     0.0000    96.997  3.1794 ?       ?      0.000000       3.179360  
1 1 1 -20 11  21 o 64.332  2.6267 40028.80   3256.49   40028.80   3256.49   0.0000     0.0000    64.332  2.6267 ?       ?      0.000000       2.626694  
1 1 1 -20 12  1  o 106.313 3.3734 109246.10  6917.19   106223.30  9770.32   112283.90  9794.49   104.772 4.8418 107.731 4.7192 -2.959099      6.761182  
1 1 1 -20 12  2  o 187.356 5.1144 339202.09  18487.88  351090.19  26145.79  327314.00  26145.83  190.549 7.1175 183.964 7.3743 6.584625       10.24887  
1 1 1 -20 12  3  o 143.856 4.1509 199995.00  11519.77  213343.59  16298.23  186668.80  16284.60  148.532 5.6924 138.906 6.0853 9.626862       8.332721  
1 1 1 -20 12  4  o 76.474  2.8368 56549.49   4182.39   61335.82   5919.62   51778.75   5909.98   79.606  3.8620 73.107  4.2037 6.499138       5.708447  
1 1 1 -20 12  5  o 66.392  2.6713 42632.41   3418.05   43764.93   4833.85   41499.88   4833.87   67.219  3.7384 65.445  3.8415 1.774063       5.360298  
1 1 1 -20 12  6  o 102.939 3.3042 102426.10  6560.07   99067.34   9277.89   105784.10  9276.79   101.178 4.7616 104.566 4.6052 -3.388039      6.624237  
1 1 1 -20 12  7  o 68.920  2.6995 45936.20   3586.07   44835.41   5066.62   47041.21   5076.32   68.031  3.8724 69.695  3.7858 -1.663445      5.415469  
1 1 1 -20 12  8  o 73.429  2.7692 52137.94   3919.93   50556.90   5537.32   53726.19   5549.93   72.249  3.9840 74.492  3.8712 -2.242760      5.555049  
1 1 1 -20 12  9  o 61.626  3.6721 36801.43   4350.41   36801.43   4350.41   0.0000     0.0000    61.626  3.6721 ?       ?      0.000000       3.672074  
1 1 1 -20 12  10 o 95.424  3.1154 88019.05   5733.49   84365.23   8018.54   91841.30   8201.30   93.366  4.4600 97.428  4.3700 -4.062164      6.244059  
1 1 1 -20 12  11 o 99.530  3.2313 95754.92   6202.76   88893.10   8796.51   102540.90  8747.74   95.829  4.7681 102.956 4.4098 -7.126694      6.494760  
1 1 1 -20 12  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 12  13 o 87.791  4.2909 74599.54   7252.85   74599.54   7252.85   0.0000     0.0000    87.791  4.2909 ?       ?      0.000000       4.290879  
1 1 1 -20 12  14 o 91.148  3.0179 80309.53   5304.89   80309.53   5304.89   0.0000     0.0000    91.148  3.0179 ?       ?      0.000000       3.017865  
1 1 1 -20 12  15 o 28.568  2.2872 7931.02    1251.34   7931.02    1251.34   0.0000     0.0000    28.568  2.2872 ?       ?      0.000000       2.287218  
1 1 1 -20 12  16 o 48.746  2.4288 23001.84   2279.29   23001.84   2279.29   0.0000     0.0000    48.746  2.4288 ?       ?      0.000000       2.428826  
1 1 1 -20 12  17 o 135.659 3.9622 177855.70  10369.25  177855.70  10369.25  0.0000     0.0000    135.659 3.9622 ?       ?      0.000000       3.962182  
1 1 1 -20 12  18 o 91.912  3.0855 81664.29   5468.98   81664.29   5468.98   0.0000     0.0000    91.912  3.0855 ?       ?      0.000000       3.085468  
1 1 1 -20 12  19 o 62.683  2.6045 38005.31   3145.99   38005.31   3145.99   0.0000     0.0000    62.683  2.6045 ?       ?      0.000000       2.604515  
1 1 1 -20 12  20 o 52.178  2.4650 26347.62   2476.89   26347.62   2476.89   0.0000     0.0000    52.178  2.4650 ?       ?      0.000000       2.465016  
1 1 1 -20 12  21 o 48.036  2.4163 22337.75   2234.41   22337.75   2234.41   0.0000     0.0000    48.036  2.4163 ?       ?      0.000000       2.416339  
1 1 1 -20 13  1  o 97.831  3.1740 92515.41   5988.80   88566.19   8536.60   96342.75   8403.84   95.659  4.6347 99.791  4.3713 -4.132660      6.370943  
1 1 1 -20 13  2  o 70.776  2.4822 48429.55   3387.58   53265.45   4448.72   41755.80   5226.15   74.206  3.1112 65.629  4.1446 8.577675       5.182398  
1 1 1 -20 13  3  o 109.025 3.4329 114890.80  7218.94   119543.60  10211.41  110242.20  10206.85  111.164 4.7676 106.734 4.9653 4.429588       6.883668  
1 1 1 -20 13  4  o 59.210  2.5756 33916.91   2938.09   38066.17   4162.00   29795.10   4148.21   62.692  3.4509 55.411  3.9014 7.280743       5.208623  
1 1 1 -20 13  5  o 67.871  2.4498 44538.39   3205.72   44376.62   4182.58   44768.73   4990.94   67.716  3.2075 67.984  3.8168 -0.2677002     4.985526  
1 1 1 -20 13  6  o 96.380  3.1834 89794.72   5917.16   90385.17   8373.81   89205.86   8362.46   96.645  4.4989 96.010  4.5228 0.6350632      6.379369  
1 1 1 -20 13  7  o 17.352  1.6423 2933.31    543.791   2971.06    631.714   2825.28    1068.54   17.437  1.9070 16.802  3.4097 0.6350250      3.906742  
1 1 1 -20 13  8  o 33.952  2.2874 11181.20   1491.05   10963.64   2106.95   11399.47   2110.40   33.534  3.2959 34.207  3.2330 -0.6723480     4.616855  
1 1 1 -20 13  9  o 29.421  2.2593 8407.40    1273.84   8460.55    1800.04   8354.07    1802.92   29.425  3.2202 29.234  3.2482 0.1910744      4.573905  
1 1 1 -20 13  10 o 116.349 5.0502 130961.00  11320.56  130961.00  11320.56  0.0000     0.0000    116.349 5.0502 ?       ?      0.000000       5.050233  
1 1 1 -20 13  11 o 100.937 4.6002 98582.25   8943.51   0.0000     0.0000    98582.25   8943.51   ?       ?      100.937 4.6002 0.000000       4.600156  
1 1 1 -20 13  12 o 61.850  2.5845 37003.50   3080.31   42654.04   4385.02   31498.98   4327.98   66.374  3.4326 56.977  3.9579 9.396881       5.239007  
1 1 1 -20 13  13 o 53.293  3.5416 27545.87   3624.31   27545.87   3624.31   0.0000     0.0000    53.293  3.5416 ?       ?      0.000000       3.541560  
1 1 1 -20 13  14 o 54.781  2.5103 29037.91   2648.68   29037.91   2648.68   0.0000     0.0000    54.781  2.5103 ?       ?      0.000000       2.510315  
1 1 1 -20 13  15 o 58.341  2.5596 32929.29   2876.87   32929.29   2876.87   0.0000     0.0000    58.341  2.5596 ?       ?      0.000000       2.559619  
1 1 1 -20 13  16 o 79.900  2.8854 61725.39   4444.94   61725.39   4444.94   0.0000     0.0000    79.900  2.8854 ?       ?      0.000000       2.885366  
1 1 1 -20 13  17 o 97.901  3.2037 92648.79   6048.97   92648.79   6048.97   0.0000     0.0000    97.901  3.2037 ?       ?      0.000000       3.203680  
1 1 1 -20 13  18 o 26.920  2.2724 7047.27    1170.36   7047.27    1170.36   0.0000     0.0000    26.920  2.2724 ?       ?      0.000000       2.272449  
1 1 1 -20 13  19 o 64.832  2.6391 40653.34   3297.40   40653.34   3297.40   0.0000     0.0000    64.832  2.6391 ?       ?      0.000000       2.639137  
1 1 1 -20 13  20 o 27.679  2.2794 7447.73    1207.62   7447.73    1207.62   0.0000     0.0000    27.679  2.2794 ?       ?      0.000000       2.279391  
1 1 1 -20 14  1  f 160.617 4.8226 249330.59  14942.18  271591.31  22490.22  231739.91  19992.48  167.565 6.9651 154.772 6.7046 12.79257       9.667728  
1 1 1 -20 14  2  o 32.982  2.2916 10554.62   1450.55   13125.40   2045.25   7952.77    2057.58   36.754  2.9051 28.441  3.8445 8.313267       4.818696  
1 1 1 -20 14  3  o 45.146  2.3996 19735.76   2084.56   17543.98   2943.24   21941.85   2952.83   42.471  3.6230 47.559  3.2342 -5.088505      4.856553  
1 1 1 -20 14  4  o 112.120 3.4953 121502.50  7559.04   120902.40  10694.39  122101.60  10685.83  111.786 4.9662 112.342 4.9374 -0.5553818     7.002920  
1 1 1 -20 14  5  f 13.946  2.4392 1933.06    633.018   1889.37    887.284   1978.34    903.377   13.717  3.3733 14.033  3.3749 -0.3165312     4.771706  
1 1 1 -20 14  6  o 59.919  2.5823 34731.84   2981.12   33051.12   4222.29   36402.50   4209.63   58.384  3.7648 61.296  3.5717 -2.911896      5.189491  
1 1 1 -20 14  7  o 89.164  3.0505 76857.76   5245.06   80236.26   7429.99   73501.66   7405.33   91.058  4.2368 87.135  4.4151 3.922684       6.119093  
1 1 1 -20 14  8  o 74.139  2.7903 53150.21   3987.90   52755.31   5643.02   53544.18   5636.47   73.808  3.9736 74.361  3.9390 -0.5532227     5.595061  
1 1 1 -20 14  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 14  10 o 24.096  2.2824 5656.76    1049.42   5616.73    1488.28   5696.34    1479.97   23.890  3.3150 24.068  3.2684 -0.1780510     4.655303  
1 1 1 -20 14  11 o 166.637 4.6338 268334.59  14897.56  267775.31  21092.31  268891.41  21044.45  166.397 6.5766 166.745 6.5479 -0.3480988     9.280441  
1 1 1 -20 14  12 o 55.888  2.4995 30220.31   2690.93   37117.76   3830.15   23497.19   3781.43   61.917  3.2142 49.166  4.0176 12.75076       5.145070  
1 1 1 -20 14  13 o 68.531  3.8313 45491.17   5050.41   45491.17   5050.41   0.0000     0.0000    68.531  3.8313 ?       ?      0.000000       3.831273  
1 1 1 -20 14  14 o 28.176  1.6241 7691.46    880.008   7691.46    880.008   0.0000     0.0000    28.176  1.6241 ?       ?      0.000000       1.624115  
1 1 1 -20 14  15 o 31.607  2.3020 9697.36    1395.50   9697.36    1395.50   0.0000     0.0000    31.607  2.3020 ?       ?      0.000000       2.302030  
1 1 1 -20 14  16 o 32.214  2.2964 10071.47   1419.25   10071.47   1419.25   0.0000     0.0000    32.214  2.2964 ?       ?      0.000000       2.296369  
1 1 1 -20 14  17 o 73.857  2.7835 52747.07   3963.04   52747.07   3963.04   0.0000     0.0000    73.857  2.7835 ?       ?      0.000000       2.783466  
1 1 1 -20 14  18 o 73.938  2.7827 52862.57   3966.28   52862.57   3966.28   0.0000     0.0000    73.938  2.7827 ?       ?      0.000000       2.782674  
1 1 1 -20 14  19 o 81.040  2.9044 63497.63   4538.24   63497.63   4538.24   0.0000     0.0000    81.040  2.9044 ?       ?      0.000000       2.904430  
1 1 1 -20 15  1  o 21.249  1.8085 4391.41    735.099   6892.84    1412.65   3462.54    860.830   26.571  2.7947 18.780  2.4304 7.791073       3.703714  
1 1 1 -20 15  2  o 87.496  3.0216 74011.04   5098.07   73848.77   7188.28   74175.27   7231.43   87.348  4.2743 87.540  4.2905 -0.1925430     6.056251  
1 1 1 -20 15  3  o 65.213  2.6581 41133.29   3340.59   43893.18   4712.59   38345.79   4736.11   67.323  3.6382 62.895  3.9187 4.428085       5.347149  
1 1 1 -20 15  4  o 58.556  2.5665 33171.94   2895.23   35802.36   4092.14   30535.50   4096.82   60.791  3.5004 56.106  3.8035 4.685001       5.169127  
1 1 1 -20 15  5  o 45.470  1.8882 19998.96   1654.52   18139.11   2935.91   20864.48   2002.84   43.196  3.5507 46.430  2.2403 -3.233803      4.198375  
1 1 1 -20 15  6  o 59.394  2.5797 34127.38   2951.97   33693.33   4185.76   34556.89   4163.76   58.955  3.6950 59.713  3.6278 -0.7577858     5.178204  
1 1 1 -20 15  7  o 14.128  3.4769 2004.27    942.100   2004.27    942.100   0.0000     0.0000    14.128  3.4769 ?       ?      0.000000       3.476908  
1 1 1 -20 15  8  o 98.078  4.5528 93084.52   8599.85   0.0000     0.0000    93084.52   8599.85   ?       ?      98.078  4.5528 0.000000       4.552777  
1 1 1 -20 15  9  o 105.253 3.3516 107079.80  6803.98   105948.20  9638.10   108204.00  9606.55   104.639 4.7821 105.752 4.7156 -1.113350      6.716073  
1 1 1 -20 15  10 o 79.143  2.8684 60560.67   4376.87   58557.77   6207.66   62540.71   6172.14   77.763  4.1486 80.380  3.9886 -2.616508      5.754935  
1 1 1 -20 15  11 o 15.331  2.4333 2325.67    696.384   3052.00    994.619   1627.24    975.335   17.526  3.0494 12.854  3.7184 4.671974       4.808890  
1 1 1 -20 15  12 o 73.870  2.7679 52764.28   3941.70   53704.03   5599.13   51840.96   5550.00   74.474  3.9067 73.166  3.9424 1.308739       5.550198  
1 1 1 -20 15  13 o 87.196  4.2646 73592.41   7159.57   73592.41   7159.57   0.0000     0.0000    87.196  4.2646 ?       ?      0.000000       4.264604  
1 1 1 -20 15  14 o 103.787 3.3261 104119.20  6658.01   104119.20  6658.01   0.0000     0.0000    103.787 3.3261 ?       ?      0.000000       3.326084  
1 1 1 -20 15  15 o 17.012  2.3946 2849.74    765.003   2849.74    765.003   0.0000     0.0000    17.012  2.3946 ?       ?      0.000000       2.394638  
1 1 1 -20 15  16 o 95.412  3.1621 88000.54   5818.48   88000.54   5818.48   0.0000     0.0000    95.412  3.1621 ?       ?      0.000000       3.162102  
1 1 1 -20 15  17 o 85.021  2.9714 69885.44   4871.42   69885.44   4871.42   0.0000     0.0000    85.021  2.9714 ?       ?      0.000000       2.971434  
1 1 1 -20 15  18 o 6.3123  2.3716 280.277    391.986   280.277    391.986   0.0000     0.0000    6.3123  2.3716 ?       ?      0.000000       2.371596  
1 1 1 -20 16  1  o 107.259 3.3924 111199.80  7018.11   109638.30  9892.49   112782.20  9958.06   106.448 4.8247 107.968 4.7878 -1.520180      6.797091  
1 1 1 -20 16  2  o 96.207  3.1813 89472.89   5902.62   86064.41   8318.62   92929.20   8376.81   94.297  4.5817 98.001  4.4376 -3.703773      6.378380  
1 1 1 -20 16  3  o 68.860  2.7153 45856.80   3603.79   48864.48   5074.51   42796.33   5118.84   71.040  3.7117 66.453  4.0073 4.587219       5.462115  
1 1 1 -20 16  4  o 143.985 4.1533 200354.00  11536.93  200601.30  16298.16  200105.59  16333.27  144.014 5.8724 143.835 5.8925 0.1791687      8.319030  
1 1 1 -20 16  5  o 46.466  2.3554 20902.29   2106.75   20902.29   2106.75   0.0000     0.0000    46.466  2.3554 ?       ?      0.000000       2.355389  
1 1 1 -20 16  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 16  7  o 59.062  2.5791 33747.79   2934.68   34204.84   4166.34   33297.72   4134.37   59.405  3.6492 58.608  3.6712 0.7973938      5.176346  
1 1 1 -20 16  8  o 51.789  2.0759 25940.05   2072.00   25868.86   2576.05   26070.51   3487.15   51.695  2.5886 51.842  3.5036 -0.1478615     4.356144  
1 1 1 -20 16  9  o 66.777  2.6823 43126.94   3452.00   45357.58   4905.60   40938.96   4858.47   68.436  3.7258 64.997  3.8884 3.438728       5.385261  
1 1 1 -20 16  10 o 22.761  2.2904 5053.10    993.105   6758.11    1417.07   3407.44    1392.19   26.303  2.8344 18.428  4.0249 7.875366       4.922777  
1 1 1 -20 16  11 o 38.091  2.3192 14061.78   1697.94   14961.60   2423.30   13193.98   2379.80   39.231  3.2271 36.809  3.3856 2.421181       4.677225  
1 1 1 -20 16  12 o 35.140  2.2935 11974.55   1547.97   11761.11   2209.76   12180.23   2169.13   34.740  3.3346 35.371  3.2104 -0.6306763     4.628846  
1 1 1 -20 16  13 o 131.091 5.4849 166227.80  13855.13  166227.80  13855.13  0.0000     0.0000    131.091 5.4849 ?       ?      0.000000       5.484910  
1 1 1 -20 16  14 o 14.098  2.5026 1976.91    656.426   1976.91    656.426   0.0000     0.0000    14.098  2.5026 ?       ?      0.000000       2.502626  
1 1 1 -20 16  15 o 69.518  2.7200 46736.32   3644.69   46736.32   3644.69   0.0000     0.0000    69.518  2.7200 ?       ?      0.000000       2.720034  
1 1 1 -20 16  16 o 10.535  2.5972 1114.50    525.011   1114.50    525.011   0.0000     0.0000    10.535  2.5972 ?       ?      0.000000       2.597199  
1 1 1 -20 16  17 o 51.203  2.4569 25373.72   2422.42   25373.72   2422.42   0.0000     0.0000    51.203  2.4569 ?       ?      0.000000       2.456943  
1 1 1 -20 17  1  o 49.443  2.4546 23663.67   2336.42   24568.61   3283.11   22735.10   3325.69   50.327  3.3979 48.391  3.5841 1.936649       4.938778  
1 1 1 -20 17  2  o 88.049  2.9497 74943.52   5008.55   74480.00   6867.94   75470.07   7319.99   87.731  4.0647 88.302  4.3055 -0.5710297     5.921018  
1 1 1 -20 17  3  o 21.464  2.3493 4501.70    957.925   3597.27    1317.50   5516.03    1395.26   18.972  3.7289 23.696  3.1250 -4.723831      4.865205  
1 1 1 -20 17  4  o 48.681  3.4574 22999.18   3229.34   22999.18   3229.34   0.0000     0.0000    48.681  3.4574 ?       ?      0.000000       3.457448  
1 1 1 -20 17  5  o 40.926  3.3974 16284.92   2661.03   0.0000     0.0000    16284.92   2661.03   ?       ?      40.926  3.3974 0.000000       3.397418  
1 1 1 -20 17  6  o 48.606  2.4478 22871.13   2290.32   22957.46   3235.91   22784.46   3242.09   48.636  3.4679 48.450  3.4883 0.1859970      4.918796  
1 1 1 -20 17  7  o 41.124  2.3738 16384.34   1877.23   15128.28   2660.17   17630.31   2649.47   39.424  3.5313 42.606  3.2444 -3.182472      4.795458  
1 1 1 -20 17  8  o 28.996  2.3020 8169.89    1278.48   7415.15    1816.40   8910.92    1799.82   27.490  3.5008 30.217  3.1295 -2.726719      4.695666  
1 1 1 -20 17  9  o 52.135  2.4838 26305.13   2493.55   28472.91   3549.74   24193.43   3503.53   54.195  3.4089 49.921  3.6595 4.273708       5.001234  
1 1 1 -20 17  10 o 13.276  2.5253 1758.87    623.828   1808.37    890.789   1711.23    873.906   13.429  3.4246 13.075  3.4219 0.3541088      4.841187  
1 1 1 -20 17  11 o 38.182  2.3272 14129.75   1707.90   13888.64   2444.22   14359.80   2387.45   37.774  3.3865 38.426  3.2476 -0.6524353     4.691998  
1 1 1 -20 17  12 o 63.318  2.6108 38779.01   3185.72   40943.53   4548.63   36695.06   4463.15   65.015  3.6372 61.530  3.7741 3.484871       5.241529  
1 1 1 -20 17  13 o 62.933  2.6278 38310.34   3186.77   38310.34   3186.77   0.0000     0.0000    62.933  2.6278 ?       ?      0.000000       2.627831  
1 1 1 -20 17  14 o 62.509  2.6233 37796.62   3159.81   37796.62   3159.81   0.0000     0.0000    62.509  2.6233 ?       ?      0.000000       2.623335  
1 1 1 -20 17  15 o 45.964  2.4116 20456.28   2133.20   20456.28   2133.20   0.0000     0.0000    45.964  2.4116 ?       ?      0.000000       2.411609  
1 1 1 -20 17  16 o 91.253  3.0846 80498.17   5428.11   80498.17   5428.11   0.0000     0.0000    91.253  3.0846 ?       ?      0.000000       3.084599  
1 1 1 -20 18  1  o 46.472  2.0377 20894.05   1824.31   18571.65   2224.96   25658.27   3186.75   43.776  2.6442 51.447  3.2236 -7.671494      4.169330  
1 1 1 -20 18  2  o 96.021  4.4939 89224.48   8310.28   89224.48   8310.28   0.0000     0.0000    96.021  4.4939 ?       ?      0.000000       4.493921  
1 1 1 -20 18  3  o 110.489 4.9217 118113.50  10475.42  0.0000     0.0000    118113.50  10475.42  ?       ?      110.489 4.9217 0.000000       4.921682  
1 1 1 -20 18  4  o 78.869  2.7415 60136.93   4169.34   56026.33   5594.50   65272.15   6252.99   76.076  3.8201 82.122  3.9543 -6.046021      5.498179  
1 1 1 -20 18  5  o 60.630  2.5976 35560.86   3034.50   35007.14   4270.52   36125.55   4312.67   60.098  3.6974 61.055  3.6746 -0.9574165     5.212832  
1 1 1 -20 18  6  o 43.480  2.3890 18310.34   1998.34   18073.67   2817.01   18550.09   2835.23   43.129  3.4098 43.699  3.3860 -0.5701027     4.805406  
1 1 1 -20 18  7  o 55.735  2.5278 30057.49   2713.80   29589.65   3838.01   30525.28   3837.78   55.238  3.6177 56.112  3.5599 -0.8739052     5.075494  
1 1 1 -20 18  8  o 41.207  2.3681 16450.00   1876.58   17090.35   2660.33   15815.81   2647.48   41.940  3.3114 40.325  3.4322 1.614391       4.769200  
1 1 1 -20 18  9  o 112.595 3.4977 122533.60  7596.28   128602.10  10771.63  116529.70  10714.12  115.303 4.8482 109.738 5.0693 5.565376       7.014463  
1 1 1 -20 18  10 o 65.156  2.3787 41047.16   2988.04   41482.79   3884.29   40415.70   4676.62   65.472  3.0807 64.586  3.7658 0.8857651      4.865343  
1 1 1 -20 18  11 f 46.484  1.8850 20899.15   1688.70   22480.76   2069.38   17746.40   2921.68   48.199  2.2292 42.721  3.5740 5.478466       4.212225  
1 1 1 -20 18  12 o 46.197  2.4018 20663.63   2135.47   18143.54   3061.34   23052.05   2980.30   43.188  3.7062 48.756  3.1826 -5.567921      4.885157  
1 1 1 -20 18  13 o 25.702  2.3078 6430.27    1133.33   6430.27    1133.33   0.0000     0.0000    25.702  2.3078 ?       ?      0.000000       2.307800  
1 1 1 -20 18  14 f 74.624  2.8166 53848.55   4051.81   53848.55   4051.81   0.0000     0.0000    74.624  2.8166 ?       ?      0.000000       2.816574  
1 1 1 -20 18  15 o 51.472  2.4847 25642.08   2462.54   25642.08   2462.54   0.0000     0.0000    51.472  2.4847 ?       ?      0.000000       2.484658  
1 1 1 -20 19  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -20 19  2  o 64.963  2.6648 40818.68   3336.05   36419.77   4678.33   45369.55   4758.46   61.285  3.9742 68.451  3.6124 -7.165314      5.370663  
1 1 1 -20 19  3  o 34.497  2.3414 11543.83   1550.62   11164.48   2173.05   11937.38   2213.32   33.836  3.3703 35.004  3.3136 -1.168255      4.726412  
1 1 1 -20 19  4  o 14.117  2.0702 1965.35    547.637   1843.25    656.048   2245.99    994.571   13.590  2.5943 14.952  3.5056 -1.361951      4.361181  
1 1 1 -20 19  5  o 45.780  2.4186 20293.50   2130.71   21748.63   2993.33   18798.92   3033.63   47.344  3.2944 43.976  3.6037 3.368492       4.882555  
1 1 1 -20 19  6  o 30.083  2.3025 8789.50    1327.50   8783.12    1868.42   8796.01    1886.45   29.981  3.2805 29.999  3.3112 -0.1888847E-01 4.661075  
1 1 1 -20 19  7  o 82.993  2.9430 66593.01   4709.52   64417.71   6653.30   68777.45   6667.27   81.568  4.2382 84.296  4.1079 -2.728691      5.902308  
1 1 1 -20 19  8  o 43.327  2.3883 18181.39   1990.65   18502.19   2805.84   17856.27   2824.66   43.645  3.3546 42.865  3.4411 0.7800446      4.805680  
1 1 1 -20 19  9  o 97.119  3.1943 91175.04   5983.06   97042.09   8476.20   85348.98   8446.55   100.153 4.3931 93.899  4.6725 6.253464       6.413392  
1 1 1 -20 19  10 o 113.638 3.5084 124813.00  7690.21   134656.91  10912.35  115100.50  10839.21  117.993 4.7989 109.057 5.1612 8.935951       7.047487  
1 1 1 -20 19  11 o 6.7976  2.4142 382.233    397.745   411.345    543.789   348.739    583.278   7.5186  2.7997 7.4611  2.8715 0.5752230E-01  4.010448  
1 1 1 -20 19  12 o 81.428  2.8993 64106.37   4552.00   68580.75   6495.79   59789.07   6380.75   84.180  4.0072 78.575  4.2204 5.604965       5.819740  
1 1 1 -20 19  13 o 49.150  2.4625 23384.58   2329.87   23384.58   2329.87   0.0000     0.0000    49.150  2.4625 ?       ?      0.000000       2.462451  
1 1 1 -20 20  1  o 116.230 3.5754 130571.50  8016.02   127674.50  11281.25  133525.91  11392.29  114.875 5.0978 117.486 5.0327 -2.610794      7.163540  
1 1 1 -20 20  2  o 39.245  2.3801 14926.35   1795.41   15455.32   2502.38   14365.16   2577.48   39.873  3.2787 38.410  3.5136 1.462578       4.805731  
1 1 1 -20 20  3  o 8.1203  2.6684 607.408    483.863   534.090    673.294   685.717    695.832   8.4500  3.1211 9.0510  3.1952 -0.6009817     4.466620  
1 1 1 -20 20  4  o 80.213  2.7750 62203.16   4292.29   58493.01   5778.20   66771.12   6411.49   77.735  3.8611 83.059  4.0089 -5.324387      5.565883  
1 1 1 -20 20  5  o 40.991  2.3768 16278.89   1873.41   17128.45   2631.75   15406.15   2667.42   41.990  3.2712 39.789  3.5072 2.200607       4.795945  
1 1 1 -20 20  6  o 49.782  2.4560 23988.20   2353.88   24045.07   3315.04   23930.37   3342.90   49.781  3.4700 49.659  3.5084 0.1221466      4.934507  
1 1 1 -20 20  7  o 83.477  2.9506 67370.66   4749.21   68909.94   6705.87   65821.66   6726.98   84.377  4.1278 82.454  4.2388 1.922653       5.916607  
1 1 1 -20 20  8  f 9.6210  2.6157 922.772    498.685   511.957    702.209   1340.77    708.325   8.4808  3.1768 11.587  3.1035 -3.105693      4.441084  
1 1 1 -20 20  9  o 28.547  2.2947 7919.66    1254.40   7402.23    1766.50   8445.95    1781.56   27.478  3.4015 29.403  3.1885 -1.924801      4.662242  
1 1 1 -20 20  10 o 63.351  2.6118 38819.09   3188.52   42021.02   4530.12   35675.48   4488.67   65.871  3.5745 60.661  3.8515 5.209839       5.254596  
1 1 1 -20 20  11 o 42.012  2.3395 17096.01   1890.64   20697.44   2700.95   13636.04   2647.38   46.197  3.0444 37.395  3.7149 8.802551       4.802999  
1 1 1 -20 20  12 o 38.975  2.3118 14719.94   1732.28   16718.07   2479.48   12814.66   2421.19   41.493  3.1171 36.261  3.5010 5.231720       4.687521  
1 1 1 -20 21  1  o 31.624  2.3565 9710.33    1428.84   8472.97    1985.13   11040.48   2058.23   29.407  3.5685 33.662  3.2048 -4.254925      4.796292  
1 1 1 -20 21  2  o 68.003  2.7100 44723.90   3551.91   39934.27   4976.33   49698.17   5071.33   64.182  4.0352 71.647  3.6775 -7.464714      5.459548  
1 1 1 -20 21  3  f 81.673  2.9314 64494.13   4616.12   65420.16   6485.98   63543.59   6571.23   82.209  4.0983 81.012  4.2147 1.196594       5.878713  
1 1 1 -20 21  4  o 88.344  2.9645 75446.35   5050.55   73770.01   6923.63   77352.84   7383.65   87.309  4.1179 89.400  4.2892 -2.091606      5.945892  
1 1 1 -20 21  5  o 56.506  2.2048 30877.54   2401.30   30550.09   3025.78   31434.67   3946.78   56.178  2.7977 56.942  3.6076 -0.7639809     4.565312  
1 1 1 -20 21  6  o 39.099  2.3553 14814.89   1770.19   15579.60   2495.55   14040.44   2511.39   40.036  3.2558 37.975  3.4625 2.061111       4.752769  
1 1 1 -20 21  7  o 79.716  2.8867 61441.17   4436.66   64827.33   6264.79   58034.16   6284.04   81.840  3.9757 77.410  4.2195 4.430199       5.797392  
1 1 1 -20 21  8  o 37.812  2.3336 13858.54   1695.77   14408.94   2397.88   13307.87   2398.47   38.492  3.2563 36.968  3.3975 1.523567       4.705972  
1 1 1 -20 21  9  o 86.077  2.9869 71630.79   4957.66   74912.08   7017.52   68361.31   7004.88   87.982  4.1417 84.029  4.3312 3.953308       5.992759  
1 1 1 -20 21  10 o 34.218  2.2828 11356.42   1499.89   14201.44   2137.38   8596.17    2105.30   38.239  2.9163 29.598  3.7685 8.640799       4.765107  
1 1 1 -20 22  1  o 101.525 3.2880 99633.44   6438.17   91773.38   9047.80   107695.30  9163.20   97.370  4.8266 105.512 4.5073 -8.142075      6.603945  
1 1 1 -20 22  2  o 40.823  2.3961 16147.26   1880.72   15492.43   2623.09   16840.02   2697.96   39.908  3.4370 41.624  3.3856 -1.716030      4.824397  
1 1 1 -20 22  3  o 44.169  2.4179 18894.72   2054.61   20727.66   2878.64   16991.34   2933.44   46.218  3.2458 41.787  3.6723 4.430347       4.901124  
1 1 1 -20 22  4  o 51.848  2.4992 26017.88   2495.07   26410.78   3489.96   25607.11   3568.48   52.183  3.4830 51.369  3.6202 0.8131599      5.023724  
1 1 1 -20 22  5  o 54.739  2.5219 28994.50   2658.83   30321.57   3736.80   27633.72   3783.96   55.929  3.4768 53.368  3.6942 2.561066       5.073038  
1 1 1 -20 22  6  o 36.670  2.3458 13037.25   1652.52   13990.48   2316.64   12049.73   2357.94   37.930  3.1922 35.150  3.5210 2.780449       4.752626  
1 1 1 -20 22  7  o 30.868  2.3009 9251.90    1361.79   9484.95    1924.35   9018.12    1927.38   31.173  3.2439 30.377  3.3405 0.7957878      4.656357  
1 1 1 -20 22  8  o 14.338  2.5150 2043.48    670.989   2208.43    959.098   1885.34    939.062   14.827  3.4193 13.715  3.5260 1.112034       4.911666  
1 1 1 -20 23  1  o 31.597  2.3777 9694.92    1440.24   8592.43    2014.53   10847.57   2059.85   29.613  3.5962 33.360  3.2379 -3.747406      4.839093  
1 1 1 -20 23  2  o 73.565  2.8040 52333.29   3976.34   49990.97   5577.62   54754.11   5670.31   71.839  4.0365 75.200  3.9179 -3.361168      5.625285  
1 1 1 -20 23  3  o 53.876  2.5216 28089.12   2616.33   27887.39   3666.54   28298.41   3734.49   53.623  3.5608 54.015  3.6006 -0.3928032     5.063907  
1 1 1 -20 23  4  o 44.318  2.4143 19021.33   2058.52   18893.35   2884.74   19154.13   2938.37   44.102  3.4136 44.404  3.4537 -0.3020248     4.855971  
1 1 1 -20 23  5  o 33.084  2.3293 10621.60   1478.71   11679.98   2082.57   9545.45    2099.97   34.637  3.1477 31.241  3.5431 3.395670       4.739423  
1 1 1 -20 23  6  o 46.256  2.4191 20716.61   2153.47   22323.97   3034.77   19086.41   3056.26   47.969  3.2960 44.313  3.6024 3.656197       4.882658  
1 1 1 -20 24  1  o 50.390  2.5002 24578.18   2425.38   24923.96   3394.92   24217.73   3466.19   50.685  3.4896 49.949  3.6178 0.7358360      5.026519  
1 1 1 -20 24  2  o 37.648  2.3852 13740.85   1725.29   12264.87   2419.73   15267.13   2460.63   35.459  3.5826 39.630  3.2434 -4.171497      4.832689  
1 1 1 -20 24  3  o 26.909  2.3709 7046.36    1219.50   7593.65    1724.48   6498.88    1724.78   27.852  3.2682 25.697  3.5720 2.155046       4.841482  
1 1 1 -19 -13 9  o 20.407  2.6991 4091.34    1037.66   4091.34    1037.66   0.0000     0.0000    20.407  2.6991 ?       ?      0.000000       2.699105  
1 1 1 -19 -13 10 o 11.458  3.2352 1300.57    747.114   1300.57    747.114   0.0000     0.0000    11.458  3.2352 ?       ?      0.000000       3.235184  
1 1 1 -19 -13 11 o 15.361  3.0562 2359.46    874.724   2359.46    874.724   0.0000     0.0000    15.361  3.0562 ?       ?      0.000000       3.056178  
1 1 1 -19 -13 12 o 10.737  3.2582 1117.09    734.547   1117.09    734.547   0.0000     0.0000    10.737  3.2582 ?       ?      0.000000       3.258241  
1 1 1 -19 -13 13 f 7.6711  3.0498 287.282    675.980   287.282    675.980   0.0000     0.0000    7.6711  3.0498 ?       ?      0.000000       3.049850  
1 1 1 -19 -13 14 o 27.427  2.5498 7326.54    1335.08   7326.54    1335.08   0.0000     0.0000    27.427  2.5498 ?       ?      0.000000       2.549752  
1 1 1 -19 -13 15 o 14.257  3.2790 2041.73    883.969   2041.73    883.969   0.0000     0.0000    14.257  3.2790 ?       ?      0.000000       3.279022  
1 1 1 -19 -13 16 o 24.795  2.6715 6005.14    1259.04   6005.14    1259.04   0.0000     0.0000    24.795  2.6715 ?       ?      0.000000       2.671489  
1 1 1 -19 -13 17 o 14.700  3.4062 2170.72    948.001   2170.72    948.001   0.0000     0.0000    14.700  3.4062 ?       ?      0.000000       3.406183  
1 1 1 -19 -13 18 o 14.620  3.1770 2144.60    871.348   2144.60    871.348   0.0000     0.0000    14.620  3.1770 ?       ?      0.000000       3.177007  
1 1 1 -19 -12 6  o 69.135  2.7520 46226.22   3667.01   46226.22   3667.01   0.0000     0.0000    69.135  2.7520 ?       ?      0.000000       2.752013  
1 1 1 -19 -12 7  o 6.4359  2.6633 98.046     539.952   98.046     539.952   0.0000     0.0000    6.4359  2.6633 ?       ?      0.000000       2.663265  
1 1 1 -19 -12 8  o 9.0283  3.0741 722.281    641.421   722.281    641.421   0.0000     0.0000    9.0283  3.0741 ?       ?      0.000000       3.074088  
1 1 1 -19 -12 9  o 13.041  3.1537 1708.27    785.466   1708.27    785.466   0.0000     0.0000    13.041  3.1537 ?       ?      0.000000       3.153737  
1 1 1 -19 -12 10 o 20.703  2.6648 4206.99    1040.72   4206.99    1040.72   0.0000     0.0000    20.703  2.6648 ?       ?      0.000000       2.664765  
1 1 1 -19 -12 11 o 39.516  2.4602 15136.79   1868.14   15136.79   1868.14   0.0000     0.0000    39.516  2.4602 ?       ?      0.000000       2.460155  
1 1 1 -19 -12 12 o 16.079  3.0180 2578.21    902.737   2578.21    902.737   0.0000     0.0000    16.079  3.0180 ?       ?      0.000000       3.018030  
1 1 1 -19 -12 13 o 29.716  2.1160 8570.19    1206.43   8570.19    1206.43   0.0000     0.0000    29.716  2.1160 ?       ?      0.000000       2.116045  
1 1 1 -19 -12 14 o 32.905  2.4151 10511.20   1524.04   10511.20   1524.04   0.0000     0.0000    32.905  2.4151 ?       ?      0.000000       2.415138  
1 1 1 -19 -12 15 o 37.075  2.0781 13314.38   1481.93   13314.38   1481.93   0.0000     0.0000    37.075  2.0781 ?       ?      0.000000       2.078074  
1 1 1 -19 -12 16 o 29.716  2.2357 8574.88    1273.58   8574.88    1273.58   0.0000     0.0000    29.716  2.2357 ?       ?      0.000000       2.235656  
1 1 1 -19 -12 17 o 26.861  2.3581 7020.54    1210.85   7020.54    1210.85   0.0000     0.0000    26.861  2.3581 ?       ?      0.000000       2.358126  
1 1 1 -19 -12 18 o 34.257  2.1690 11377.28   1427.56   11377.28   1427.56   0.0000     0.0000    34.257  2.1690 ?       ?      0.000000       2.168953  
1 1 1 -19 -12 19 o 10.053  3.4679 879.593    816.955   879.593    816.955   0.0000     0.0000    10.053  3.4679 ?       ?      0.000000       3.467889  
1 1 1 -19 -12 20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 -12 21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 -11 3  o 14.101  3.1536 1996.43    837.232   1996.43    837.232   0.0000     0.0000    14.101  3.1536 ?       ?      0.000000       3.153575  
1 1 1 -19 -11 4  o 8.0520  3.0917 411.496    675.107   411.496    675.107   0.0000     0.0000    8.0520  3.0917 ?       ?      0.000000       3.091749  
1 1 1 -19 -11 5  o 63.200  2.6763 38637.89   3259.16   38637.89   3259.16   0.0000     0.0000    63.200  2.6763 ?       ?      0.000000       2.676349  
1 1 1 -19 -11 6  o 42.961  2.4671 17880.32   2038.25   17880.32   2038.25   0.0000     0.0000    42.961  2.4671 ?       ?      0.000000       2.467091  
1 1 1 -19 -11 7  f 22.881  2.6124 5121.18    1133.70   5121.18    1133.70   0.0000     0.0000    22.881  2.6124 ?       ?      0.000000       2.612387  
1 1 1 -19 -11 8  o 44.424  2.4707 19114.74   2111.27   19114.74   2111.27   0.0000     0.0000    44.424  2.4707 ?       ?      0.000000       2.470667  
1 1 1 -19 -11 9  o 30.720  2.4485 9170.61    1440.59   9170.61    1440.59   0.0000     0.0000    30.720  2.4485 ?       ?      0.000000       2.448451  
1 1 1 -19 -11 10 o 27.666  2.4808 7450.05    1311.36   7450.05    1311.36   0.0000     0.0000    27.666  2.4808 ?       ?      0.000000       2.480751  
1 1 1 -19 -11 11 o 38.457  2.4049 14336.91   1777.19   14336.91   1777.19   0.0000     0.0000    38.457  2.4049 ?       ?      0.000000       2.404940  
1 1 1 -19 -11 12 o 22.903  2.2781 5115.04    994.249   5115.04    994.249   0.0000     0.0000    22.903  2.2781 ?       ?      0.000000       2.278079  
1 1 1 -19 -11 13 o 61.148  2.6433 36171.80   3114.13   36171.80   3114.13   0.0000     0.0000    61.148  2.6433 ?       ?      0.000000       2.643349  
1 1 1 -19 -11 14 o 28.329  2.5262 7811.12    1367.59   7811.12    1367.59   0.0000     0.0000    28.329  2.5262 ?       ?      0.000000       2.526178  
1 1 1 -19 -11 15 o 40.136  2.0595 15595.59   1591.01   15595.59   1591.01   0.0000     0.0000    40.136  2.0595 ?       ?      0.000000       2.059533  
1 1 1 -19 -11 16 o 43.377  2.4948 18228.30   2081.07   18228.30   2081.07   0.0000     0.0000    43.377  2.4948 ?       ?      0.000000       2.494805  
1 1 1 -19 -11 17 o 31.231  2.4746 9477.61    1480.32   9477.61    1480.32   0.0000     0.0000    31.231  2.4746 ?       ?      0.000000       2.474552  
1 1 1 -19 -11 18 o 15.206  4.4210 2274.14    1375.58   2274.14    1375.58   0.0000     0.0000    15.206  4.4210 ?       ?      0.000000       4.420993  
1 1 1 -19 -11 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 -11 20 o 16.919  3.0989 2851.22    975.224   2851.22    975.224   0.0000     0.0000    16.919  3.0989 ?       ?      0.000000       3.098945  
1 1 1 -19 -11 21 o 28.073  2.2749 7659.73    1222.78   7659.73    1222.78   0.0000     0.0000    28.073  2.2749 ?       ?      0.000000       2.274932  
1 1 1 -19 -11 22 o 31.347  2.5241 9549.88    1515.15   9549.88    1515.15   0.0000     0.0000    31.347  2.5241 ?       ?      0.000000       2.524142  
1 1 1 -19 -10 1  o 26.106  2.5574 6643.77    1272.82   6643.77    1272.82   0.0000     0.0000    26.106  2.5574 ?       ?      0.000000       2.557440  
1 1 1 -19 -10 2  o 6.1832  2.5824 61.473     514.366   61.473     514.366   0.0000     0.0000    6.1832  2.5824 ?       ?      0.000000       2.582368  
1 1 1 -19 -10 3  o 24.962  2.4796 6076.10    1179.54   6076.10    1179.54   0.0000     0.0000    24.962  2.4796 ?       ?      0.000000       2.479569  
1 1 1 -19 -10 4  o 44.405  2.4689 19098.79   2108.86   19098.79   2108.86   0.0000     0.0000    44.405  2.4689 ?       ?      0.000000       2.468873  
1 1 1 -19 -10 5  o 42.625  2.4627 17602.51   2018.63   17602.51   2018.63   0.0000     0.0000    42.625  2.4627 ?       ?      0.000000       2.462723  
1 1 1 -19 -10 6  f 40.661  2.4586 16022.73   1921.56   16022.73   1921.56   0.0000     0.0000    40.661  2.4586 ?       ?      0.000000       2.458572  
1 1 1 -19 -10 7  o 19.491  2.7837 3742.81    1018.11   3742.81    1018.11   0.0000     0.0000    19.491  2.7837 ?       ?      0.000000       2.783699  
1 1 1 -19 -10 8  o 77.365  2.8767 57874.67   4290.51   57874.67   4290.51   0.0000     0.0000    77.365  2.8767 ?       ?      0.000000       2.876682  
1 1 1 -19 -10 9  o 68.071  2.7299 44814.79   3581.45   44814.79   3581.45   0.0000     0.0000    68.071  2.7299 ?       ?      0.000000       2.729918  
1 1 1 -19 -10 10 o 14.286  3.0640 2046.68    819.977   2046.68    819.977   0.0000     0.0000    14.286  3.0640 ?       ?      0.000000       3.064033  
1 1 1 -19 -10 11 o 32.436  2.0170 10198.28   1257.18   10198.28   1257.18   0.0000     0.0000    32.436  2.0170 ?       ?      0.000000       2.016956  
1 1 1 -19 -10 12 o 11.652  3.2311 1349.38    752.417   1349.38    752.417   0.0000     0.0000    11.652  3.2311 ?       ?      0.000000       3.231144  
1 1 1 -19 -10 13 o 28.654  2.4870 7987.90    1362.63   7987.90    1362.63   0.0000     0.0000    28.654  2.4870 ?       ?      0.000000       2.487017  
1 1 1 -19 -10 14 f 39.067  2.4638 14796.17   1849.39   14796.17   1849.39   0.0000     0.0000    39.067  2.4638 ?       ?      0.000000       2.463784  
1 1 1 -19 -10 15 f 5.1860  2.3993 -482.6935  566.985   -482.6935  566.985   0.0000     0.0000    5.1860  2.3993 ?       ?      0.000000       2.399336  
1 1 1 -19 -10 16 o 6.4441  2.8130 -146.7287  660.862   -146.7287  660.862   0.0000     0.0000    6.4441  2.8130 ?       ?      0.000000       2.812979  
1 1 1 -19 -10 17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 -10 18 o 71.013  2.5783 48758.29   3530.10   48758.29   3530.10   0.0000     0.0000    71.013  2.5783 ?       ?      0.000000       2.578343  
1 1 1 -19 -10 19 o 18.168  2.9264 3268.16    991.901   3268.16    991.901   0.0000     0.0000    18.168  2.9264 ?       ?      0.000000       2.926438  
1 1 1 -19 -10 20 o 28.653  2.5457 7990.17    1393.99   7990.17    1393.99   0.0000     0.0000    28.653  2.5457 ?       ?      0.000000       2.545650  
1 1 1 -19 -10 21 o 11.782  3.4982 1356.42    853.625   1356.42    853.625   0.0000     0.0000    11.782  3.4982 ?       ?      0.000000       3.498221  
1 1 1 -19 -10 22 o 15.072  3.3349 2280.20    944.951   2280.20    944.951   0.0000     0.0000    15.072  3.3349 ?       ?      0.000000       3.334866  
1 1 1 -19 -10 23 f 54.704  2.5607 28959.27   2697.73   28959.27   2697.73   0.0000     0.0000    54.704  2.5607 ?       ?      0.000000       2.560686  
1 1 1 -19 -9  1  f 25.881  2.5105 6528.71    1239.02   6528.71    1239.02   0.0000     0.0000    25.881  2.5105 ?       ?      0.000000       2.510454  
1 1 1 -19 -9  2  o 34.751  2.3913 11716.51   1595.05   11716.51   1595.05   0.0000     0.0000    34.751  2.3913 ?       ?      0.000000       2.391260  
1 1 1 -19 -9  3  o 46.423  2.4710 20868.36   2207.29   20868.36   2207.29   0.0000     0.0000    46.423  2.4710 ?       ?      0.000000       2.470970  
1 1 1 -19 -9  4  o 20.073  2.6303 3957.22    995.102   3957.22    995.102   0.0000     0.0000    20.073  2.6303 ?       ?      0.000000       2.630253  
1 1 1 -19 -9  5  o 45.451  2.4678 20005.99   2158.02   20005.99   2158.02   0.0000     0.0000    45.451  2.4678 ?       ?      0.000000       2.467842  
1 1 1 -19 -9  6  o 34.188  2.4321 11343.09   1595.27   11343.09   1595.27   0.0000     0.0000    34.188  2.4321 ?       ?      0.000000       2.432086  
1 1 1 -19 -9  7  o 19.085  2.7955 3591.83    999.783   3591.83    999.783   0.0000     0.0000    19.085  2.7955 ?       ?      0.000000       2.795492  
1 1 1 -19 -9  8  o 49.637  2.5215 23852.56   2409.18   23852.56   2409.18   0.0000     0.0000    49.637  2.5215 ?       ?      0.000000       2.521487  
1 1 1 -19 -9  9  o 55.930  2.5796 30269.77   2778.76   30269.77   2778.76   0.0000     0.0000    55.930  2.5796 ?       ?      0.000000       2.579578  
1 1 1 -19 -9  10 o 45.954  2.4722 20450.22   2185.95   20450.22   2185.95   0.0000     0.0000    45.954  2.4722 ?       ?      0.000000       2.472235  
1 1 1 -19 -9  11 o 34.192  1.9993 11327.13   1314.42   11327.13   1314.42   0.0000     0.0000    34.192  1.9993 ?       ?      0.000000       1.999323  
1 1 1 -19 -9  12 o 40.854  2.4503 16174.16   1924.33   16174.16   1924.33   0.0000     0.0000    40.854  2.4503 ?       ?      0.000000       2.450300  
1 1 1 -19 -9  13 o 68.839  2.7393 45831.01   3634.42   45831.01   3634.42   0.0000     0.0000    68.839  2.7393 ?       ?      0.000000       2.739287  
1 1 1 -19 -9  14 o 81.213  2.9329 63769.47   4592.35   63769.47   4592.35   0.0000     0.0000    81.213  2.9329 ?       ?      0.000000       2.932891  
1 1 1 -19 -9  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 -9  16 o 8.5655  3.2066 523.391    715.273   523.391    715.273   0.0000     0.0000    8.5655  3.2066 ?       ?      0.000000       3.206642  
1 1 1 -19 -9  17 o 67.343  2.7039 43862.00   3509.42   43862.00   3509.42   0.0000     0.0000    67.343  2.7039 ?       ?      0.000000       2.703927  
1 1 1 -19 -9  18 o 57.605  2.5736 32106.41   2855.80   32106.41   2855.80   0.0000     0.0000    57.605  2.5736 ?       ?      0.000000       2.573551  
1 1 1 -19 -9  19 o 38.281  2.4134 14206.22   1775.06   14206.22   1775.06   0.0000     0.0000    38.281  2.4134 ?       ?      0.000000       2.413360  
1 1 1 -19 -9  20 o 55.915  2.5775 30253.52   2775.78   30253.52   2775.78   0.0000     0.0000    55.915  2.5775 ?       ?      0.000000       2.577497  
1 1 1 -19 -9  21 o 7.9357  3.1830 278.299    742.836   278.299    742.836   0.0000     0.0000    7.9357  3.1830 ?       ?      0.000000       3.182997  
1 1 1 -19 -9  22 o 12.797  3.4634 1633.64    876.664   1633.64    876.664   0.0000     0.0000    12.797  3.4634 ?       ?      0.000000       3.463445  
1 1 1 -19 -9  23 o 9.2316  3.4694 598.789    838.980   598.789    838.980   0.0000     0.0000    9.2316  3.4694 ?       ?      0.000000       3.469353  
1 1 1 -19 -9  24 o 21.752  4.0748 4717.92    1648.80   4717.92    1648.80   0.0000     0.0000    21.752  4.0748 ?       ?      0.000000       4.074770  
1 1 1 -19 -8  1  o 39.334  2.4289 14996.24   1836.00   14996.24   1836.00   0.0000     0.0000    39.334  2.4289 ?       ?      0.000000       2.428858  
1 1 1 -19 -8  2  o 47.093  2.4647 21473.82   2233.76   21473.82   2233.76   0.0000     0.0000    47.093  2.4647 ?       ?      0.000000       2.464681  
1 1 1 -19 -8  3  o 18.309  2.6804 3305.70    919.666   3305.70    919.666   0.0000     0.0000    18.309  2.6804 ?       ?      0.000000       2.680355  
1 1 1 -19 -8  4  o 73.678  2.8117 52493.80   3993.32   52493.80   3993.32   0.0000     0.0000    73.678  2.8117 ?       ?      0.000000       2.811666  
1 1 1 -19 -8  5  o 88.921  3.0630 76441.27   5252.05   76441.27   5252.05   0.0000     0.0000    88.921  3.0630 ?       ?      0.000000       3.062959  
1 1 1 -19 -8  6  o 86.392  3.0168 72156.75   5025.62   72156.75   5025.62   0.0000     0.0000    86.392  3.0168 ?       ?      0.000000       3.016845  
1 1 1 -19 -8  7  o 39.036  2.4384 14771.14   1829.02   14771.14   1829.02   0.0000     0.0000    39.036  2.4384 ?       ?      0.000000       2.438381  
1 1 1 -19 -8  8  o 10.213  3.2605 983.170    725.506   983.170    725.506   0.0000     0.0000    10.213  3.2605 ?       ?      0.000000       3.260495  
1 1 1 -19 -8  9  o 73.107  2.8068 51684.16   3955.35   51684.16   3955.35   0.0000     0.0000    73.107  2.8068 ?       ?      0.000000       2.806751  
1 1 1 -19 -8  10 o 117.902 3.6115 134353.09  8213.46   134353.09  8213.46   0.0000     0.0000    117.902 3.6115 ?       ?      0.000000       3.611507  
1 1 1 -19 -8  11 o 34.340  2.0136 11426.02   1329.51   11426.02   1329.51   0.0000     0.0000    34.340  2.0136 ?       ?      0.000000       2.013582  
1 1 1 -19 -8  12 o 15.821  2.9411 2495.04    865.558   2495.04    865.558   0.0000     0.0000    15.821  2.9411 ?       ?      0.000000       2.941141  
1 1 1 -19 -8  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 -8  14 o 42.491  2.4614 17492.16   2011.14   17492.16   2011.14   0.0000     0.0000    42.491  2.4614 ?       ?      0.000000       2.461399  
1 1 1 -19 -8  15 o 18.805  2.7682 3487.91    975.263   3487.91    975.263   0.0000     0.0000    18.805  2.7682 ?       ?      0.000000       2.768241  
1 1 1 -19 -8  16 o 56.529  2.5671 30919.36   2795.18   30919.36   2795.18   0.0000     0.0000    56.529  2.5671 ?       ?      0.000000       2.567123  
1 1 1 -19 -8  17 o 20.004  2.5664 3927.47    968.634   3927.47    968.634   0.0000     0.0000    20.004  2.5664 ?       ?      0.000000       2.566385  
1 1 1 -19 -8  18 o 21.240  2.5976 4421.48    1043.37   4421.48    1043.37   0.0000     0.0000    21.240  2.5976 ?       ?      0.000000       2.597581  
1 1 1 -19 -8  19 o 31.688  2.4176 9752.48    1468.31   9752.48    1468.31   0.0000     0.0000    31.688  2.4176 ?       ?      0.000000       2.417590  
1 1 1 -19 -8  20 o 23.000  2.2206 5155.84    974.100   5155.84    974.100   0.0000     0.0000    23.000  2.2206 ?       ?      0.000000       2.220579  
1 1 1 -19 -8  21 o 23.754  2.7074 5519.11    1219.85   5519.11    1219.85   0.0000     0.0000    23.754  2.7074 ?       ?      0.000000       2.707448  
1 1 1 -19 -8  22 o 28.120  2.5699 7699.23    1380.20   7699.23    1380.20   0.0000     0.0000    28.120  2.5699 ?       ?      0.000000       2.569901  
1 1 1 -19 -8  23 o 15.374  3.2707 2369.76    941.230   2369.76    941.230   0.0000     0.0000    15.374  3.2707 ?       ?      0.000000       3.270740  
1 1 1 -19 -8  24 o 15.519  3.2517 2413.30    943.299   2413.30    943.299   0.0000     0.0000    15.519  3.2517 ?       ?      0.000000       3.251685  
1 1 1 -19 -8  25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 -7  1  o 17.803  2.6431 3127.42    881.201   3127.42    881.201   0.0000     0.0000    17.803  2.6431 ?       ?      0.000000       2.643056  
1 1 1 -19 -7  2  o 39.555  2.4126 15163.77   1834.16   15163.77   1834.16   0.0000     0.0000    39.555  2.4126 ?       ?      0.000000       2.412569  
1 1 1 -19 -7  3  o 29.910  2.4185 8694.66    1385.09   8694.66    1385.09   0.0000     0.0000    29.910  2.4185 ?       ?      0.000000       2.418538  
1 1 1 -19 -7  4  o 28.619  1.9863 7946.69    1090.99   7946.69    1090.99   0.0000     0.0000    28.619  1.9863 ?       ?      0.000000       1.986309  
1 1 1 -19 -7  5  o 66.973  2.7062 43381.92   3492.91   43381.92   3492.91   0.0000     0.0000    66.973  2.7062 ?       ?      0.000000       2.706155  
1 1 1 -19 -7  6  o 15.611  2.9652 2431.79    861.287   2431.79    861.287   0.0000     0.0000    15.611  2.9652 ?       ?      0.000000       2.965203  
1 1 1 -19 -7  7  o 20.868  2.6564 4273.18    1046.35   4273.18    1046.35   0.0000     0.0000    20.868  2.6564 ?       ?      0.000000       2.656430  
1 1 1 -19 -7  8  o 26.090  2.5135 6633.62    1250.78   6633.62    1250.78   0.0000     0.0000    26.090  2.5135 ?       ?      0.000000       2.513532  
1 1 1 -19 -7  9  o 71.679  2.7773 49685.70   3837.29   49685.70   3837.29   0.0000     0.0000    71.679  2.7773 ?       ?      0.000000       2.777327  
1 1 1 -19 -7  10 o 46.035  2.4795 20523.04   2196.28   20523.04   2196.28   0.0000     0.0000    46.035  2.4795 ?       ?      0.000000       2.479540  
1 1 1 -19 -7  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 -7  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 -7  13 o 16.333  2.7565 2647.13    838.567   2647.13    838.567   0.0000     0.0000    16.333  2.7565 ?       ?      0.000000       2.756469  
1 1 1 -19 -7  14 o 31.964  2.4125 9921.49    1478.23   9921.49    1478.23   0.0000     0.0000    31.964  2.4125 ?       ?      0.000000       2.412539  
1 1 1 -19 -7  15 o 26.750  2.5020 6969.89    1277.52   6969.89    1277.52   0.0000     0.0000    26.750  2.5020 ?       ?      0.000000       2.501978  
1 1 1 -19 -7  16 o 19.252  2.5498 3641.52    924.725   3641.52    924.725   0.0000     0.0000    19.252  2.5498 ?       ?      0.000000       2.549817  
1 1 1 -19 -7  17 o 20.428  2.7037 4099.85    1040.46   4099.85    1040.46   0.0000     0.0000    20.428  2.7037 ?       ?      0.000000       2.703709  
1 1 1 -19 -7  18 o 28.596  2.4549 7954.09    1342.61   7954.09    1342.61   0.0000     0.0000    28.596  2.4549 ?       ?      0.000000       2.454924  
1 1 1 -19 -7  19 o 41.772  2.4196 16905.01   1943.54   16905.01   1943.54   0.0000     0.0000    41.772  2.4196 ?       ?      0.000000       2.419613  
1 1 1 -19 -7  20 o 62.371  2.6282 37630.50   3158.67   37630.50   3158.67   0.0000     0.0000    62.371  2.6282 ?       ?      0.000000       2.628233  
1 1 1 -19 -7  21 o 53.033  2.5337 27219.21   2587.41   27219.21   2587.41   0.0000     0.0000    53.033  2.5337 ?       ?      0.000000       2.533676  
1 1 1 -19 -7  22 o 22.751  2.7363 5070.43    1178.14   5070.43    1178.14   0.0000     0.0000    22.751  2.7363 ?       ?      0.000000       2.736263  
1 1 1 -19 -7  23 o 16.328  3.0901 2659.76    938.730   2659.76    938.730   0.0000     0.0000    16.328  3.0901 ?       ?      0.000000       3.090133  
1 1 1 -19 -7  24 o 17.856  3.0288 3164.23    1007.11   3164.23    1007.11   0.0000     0.0000    17.856  3.0288 ?       ?      0.000000       3.028753  
1 1 1 -19 -7  25 o 20.867  2.6016 4269.81    1025.70   4269.81    1025.70   0.0000     0.0000    20.867  2.6016 ?       ?      0.000000       2.601615  
1 1 1 -19 -7  26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 -6  1  o 53.875  2.5268 28088.14   2621.68   28088.14   2621.68   0.0000     0.0000    53.875  2.5268 ?       ?      0.000000       2.526834  
1 1 1 -19 -6  2  o 25.402  2.4342 6288.11    1179.58   6288.11    1179.58   0.0000     0.0000    25.402  2.4342 ?       ?      0.000000       2.434228  
1 1 1 -19 -6  3  o 37.644  2.4106 13739.71   1743.25   13739.71   1743.25   0.0000     0.0000    37.644  2.4106 ?       ?      0.000000       2.410562  
1 1 1 -19 -6  4  o 16.222  2.8226 2614.89    852.171   2614.89    852.171   0.0000     0.0000    16.222  2.8226 ?       ?      0.000000       2.822605  
1 1 1 -19 -6  5  o 16.104  2.8363 2578.47    849.902   2578.47    849.902   0.0000     0.0000    16.104  2.8363 ?       ?      0.000000       2.836350  
1 1 1 -19 -6  6  o 35.242  2.4286 12049.91   1642.77   12049.91   1642.77   0.0000     0.0000    35.242  2.4286 ?       ?      0.000000       2.428550  
1 1 1 -19 -6  7  o 12.407  3.1858 1542.91    767.211   1542.91    767.211   0.0000     0.0000    12.407  3.1858 ?       ?      0.000000       3.185772  
1 1 1 -19 -6  8  o 59.921  2.3330 34722.67   2694.62   34722.67   2694.62   0.0000     0.0000    59.921  2.3330 ?       ?      0.000000       2.333030  
1 1 1 -19 -6  9  o 53.916  2.5438 28132.15   2641.25   28132.15   2641.25   0.0000     0.0000    53.916  2.5438 ?       ?      0.000000       2.543824  
1 1 1 -19 -6  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 -6  11 o 43.649  2.3849 18451.81   2002.73   18451.81   2002.73   0.0000     0.0000    43.649  2.3849 ?       ?      0.000000       2.384917  
1 1 1 -19 -6  12 o 44.922  2.0462 19526.18   1770.46   19526.18   1770.46   0.0000     0.0000    44.922  2.0462 ?       ?      0.000000       2.046163  
1 1 1 -19 -6  13 o 10.179  3.0461 1009.56    645.238   1009.56    645.238   0.0000     0.0000    10.179  3.0461 ?       ?      0.000000       3.046055  
1 1 1 -19 -6  14 o 31.489  2.3822 9629.35    1437.90   9629.35    1437.90   0.0000     0.0000    31.489  2.3822 ?       ?      0.000000       2.382174  
1 1 1 -19 -6  15 o 52.668  2.5100 26846.43   2545.70   26846.43   2545.70   0.0000     0.0000    52.668  2.5100 ?       ?      0.000000       2.510025  
1 1 1 -19 -6  16 o 7.1858  2.8996 210.565    620.413   210.565    620.413   0.0000     0.0000    7.1858  2.8996 ?       ?      0.000000       2.899554  
1 1 1 -19 -6  17 o 27.528  2.4902 7377.10    1309.53   7377.10    1309.53   0.0000     0.0000    27.528  2.4902 ?       ?      0.000000       2.490170  
1 1 1 -19 -6  18 o 37.882  2.4209 13913.58   1761.84   13913.58   1761.84   0.0000     0.0000    37.882  2.4209 ?       ?      0.000000       2.420918  
1 1 1 -19 -6  19 o 20.958  2.0981 4283.85    837.776   4283.85    837.776   0.0000     0.0000    20.958  2.0981 ?       ?      0.000000       2.098063  
1 1 1 -19 -6  20 o 62.536  2.6267 37828.80   3165.20   37828.80   3165.20   0.0000     0.0000    62.536  2.6267 ?       ?      0.000000       2.626703  
1 1 1 -19 -6  21 o 28.336  1.8762 7787.16    1020.91   7787.16    1020.91   0.0000     0.0000    28.336  1.8762 ?       ?      0.000000       1.876156  
1 1 1 -19 -6  22 o 32.157  2.4700 10044.27   1522.20   10044.27   1522.20   0.0000     0.0000    32.157  2.4700 ?       ?      0.000000       2.470006  
1 1 1 -19 -6  23 o 38.803  2.1264 14582.61   1587.36   14582.61   1587.36   0.0000     0.0000    38.803  2.1264 ?       ?      0.000000       2.126391  
1 1 1 -19 -6  24 o 7.7456  3.1283 241.393    722.905   241.393    722.905   0.0000     0.0000    7.7456  3.1283 ?       ?      0.000000       3.128314  
1 1 1 -19 -6  25 f 32.175  2.1600 10041.04   1334.35   10041.04   1334.35   0.0000     0.0000    32.175  2.1600 ?       ?      0.000000       2.159990  
1 1 1 -19 -6  26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 -5  1  o 8.1172  2.8117 569.783    537.280   806.601    778.216   354.095    742.687   9.7055  3.3827 8.1515  3.2107 1.553957       4.663786  
1 1 1 -19 -5  2  o 9.4304  3.6475 540.888    944.490   540.888    944.490   0.0000     0.0000    9.4304  3.6475 ?       ?      0.000000       3.647454  
1 1 1 -19 -5  3  o 62.223  2.6369 37452.54   3161.49   37452.54   3161.49   0.0000     0.0000    62.223  2.6369 ?       ?      0.000000       2.636915  
1 1 1 -19 -5  4  o 37.017  2.4075 13287.38   1711.77   13287.38   1711.77   0.0000     0.0000    37.017  2.4075 ?       ?      0.000000       2.407549  
1 1 1 -19 -5  5  o 14.917  2.8948 2222.61    803.866   2222.61    803.866   0.0000     0.0000    14.917  2.8948 ?       ?      0.000000       2.894813  
1 1 1 -19 -5  6  o 26.349  2.4902 6763.92    1252.11   6763.92    1252.11   0.0000     0.0000    26.349  2.4902 ?       ?      0.000000       2.490160  
1 1 1 -19 -5  7  o 62.339  2.6442 37592.61   3176.18   37592.61   3176.18   0.0000     0.0000    62.339  2.6442 ?       ?      0.000000       2.644243  
1 1 1 -19 -5  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 -5  9  o 114.231 3.5954 126124.70  7921.67   126124.70  7921.67   0.0000     0.0000    114.231 3.5954 ?       ?      0.000000       3.595365  
1 1 1 -19 -5  10 o 56.853  2.2190 31258.42   2431.65   31258.42   2431.65   0.0000     0.0000    56.853  2.2190 ?       ?      0.000000       2.218980  
1 1 1 -19 -5  11 o 29.135  1.7543 8226.08    982.515   8226.08    982.515   0.0000     0.0000    29.135  1.7543 ?       ?      0.000000       1.754347  
1 1 1 -19 -5  12 o 59.596  2.5649 34358.26   2945.09   34358.26   2945.09   0.0000     0.0000    59.596  2.5649 ?       ?      0.000000       2.564919  
1 1 1 -19 -5  13 o 53.646  2.5117 27849.84   2594.96   27849.84   2594.96   0.0000     0.0000    53.646  2.5117 ?       ?      0.000000       2.511725  
1 1 1 -19 -5  14 o 75.862  2.8205 55648.01   4124.95   55648.01   4124.95   0.0000     0.0000    75.862  2.8205 ?       ?      0.000000       2.820465  
1 1 1 -19 -5  15 o 24.116  2.4537 5674.09    1126.87   5674.09    1126.87   0.0000     0.0000    24.116  2.4537 ?       ?      0.000000       2.453663  
1 1 1 -19 -5  16 o 61.489  2.3426 36561.93   2776.76   36561.93   2776.76   0.0000     0.0000    61.489  2.3426 ?       ?      0.000000       2.342628  
1 1 1 -19 -5  17 o 22.978  2.5934 5163.20    1130.74   5163.20    1130.74   0.0000     0.0000    22.978  2.5934 ?       ?      0.000000       2.593392  
1 1 1 -19 -5  18 o 100.949 3.2609 98505.28   6348.87   98505.28   6348.87   0.0000     0.0000    100.949 3.2609 ?       ?      0.000000       3.260870  
1 1 1 -19 -5  19 o 34.409  2.0326 11472.47   1344.64   11472.47   1344.64   0.0000     0.0000    34.409  2.0326 ?       ?      0.000000       2.032557  
1 1 1 -19 -5  20 o 11.114  3.1915 1218.85    720.983   1218.85    720.983   0.0000     0.0000    11.114  3.1915 ?       ?      0.000000       3.191472  
1 1 1 -19 -5  21 o 16.245  2.7354 2618.21    827.710   2618.21    827.710   0.0000     0.0000    16.245  2.7354 ?       ?      0.000000       2.735442  
1 1 1 -19 -5  22 o 42.568  2.4347 17554.67   1993.19   17554.67   1993.19   0.0000     0.0000    42.568  2.4347 ?       ?      0.000000       2.434714  
1 1 1 -19 -5  23 o 12.028  4.2107 1229.72    1206.62   1229.72    1206.62   0.0000     0.0000    12.028  4.2107 ?       ?      0.000000       4.210734  
1 1 1 -19 -5  24 f 39.556  2.4559 15166.99   1866.84   15166.99   1866.84   0.0000     0.0000    39.556  2.4559 ?       ?      0.000000       2.455898  
1 1 1 -19 -5  25 o 41.474  2.4587 16667.51   1960.49   16667.51   1960.49   0.0000     0.0000    41.474  2.4587 ?       ?      0.000000       2.458748  
1 1 1 -19 -5  26 o 17.888  2.9022 3169.28    968.250   3169.28    968.250   0.0000     0.0000    17.888  2.9022 ?       ?      0.000000       2.902184  
1 1 1 -19 -4  1  o 88.361  3.0297 75479.90   5162.40   76893.75   7298.50   74064.30   7302.98   89.136  4.2521 87.473  4.3367 1.663284       6.073481  
1 1 1 -19 -4  2  o 55.105  2.5245 29382.41   2679.36   28919.01   3798.71   29841.20   3779.75   54.606  3.6227 55.478  3.5464 -0.8725204     5.069611  
1 1 1 -19 -4  3  o 95.936  3.1729 88969.07   5870.47   84297.96   8313.76   93614.06   8290.49   93.320  4.6275 98.365  4.3752 -5.045059      6.368389  
1 1 1 -19 -4  4  o 26.427  2.4026 6799.34    1212.80   6799.34    1212.80   0.0000     0.0000    26.427  2.4026 ?       ?      0.000000       2.402598  
1 1 1 -19 -4  5  o 17.824  2.7053 3137.53    901.995   3137.53    901.995   0.0000     0.0000    17.824  2.7053 ?       ?      0.000000       2.705262  
1 1 1 -19 -4  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 -4  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 -4  8  o 66.803  2.6723 43160.40   3440.58   43160.40   3440.58   0.0000     0.0000    66.803  2.6723 ?       ?      0.000000       2.672290  
1 1 1 -19 -4  9  o 83.031  2.9337 66653.00   4696.84   66653.00   4696.84   0.0000     0.0000    83.031  2.9337 ?       ?      0.000000       2.933728  
1 1 1 -19 -4  10 o 41.335  2.3542 16551.94   1871.51   16551.94   1871.51   0.0000     0.0000    41.335  2.3542 ?       ?      0.000000       2.354190  
1 1 1 -19 -4  11 o 107.163 3.3779 111000.20  6981.92   111000.20  6981.92   0.0000     0.0000    107.163 3.3779 ?       ?      0.000000       3.377858  
1 1 1 -19 -4  12 o 64.323  2.6293 40017.95   3259.24   40017.95   3259.24   0.0000     0.0000    64.323  2.6293 ?       ?      0.000000       2.629288  
1 1 1 -19 -4  13 o 88.867  3.0398 76345.74   5209.19   76345.74   5209.19   0.0000     0.0000    88.867  3.0398 ?       ?      0.000000       3.039777  
1 1 1 -19 -4  14 o 100.165 3.2446 96980.73   6267.96   96980.73   6267.96   0.0000     0.0000    100.165 3.2446 ?       ?      0.000000       3.244551  
1 1 1 -19 -4  15 o 62.169  2.6135 37386.59   3130.83   37386.59   3130.83   0.0000     0.0000    62.169  2.6135 ?       ?      0.000000       2.613519  
1 1 1 -19 -4  16 o 47.485  2.0973 21815.05   1918.57   21815.05   1918.57   0.0000     0.0000    47.485  2.0973 ?       ?      0.000000       2.097325  
1 1 1 -19 -4  17 o 78.029  2.8525 58870.25   4291.17   58870.25   4291.17   0.0000     0.0000    78.029  2.8525 ?       ?      0.000000       2.852456  
1 1 1 -19 -4  18 o 55.304  2.5223 29594.31   2686.83   29594.31   2686.83   0.0000     0.0000    55.304  2.5223 ?       ?      0.000000       2.522330  
1 1 1 -19 -4  19 o 31.414  2.0587 9570.01    1242.11   9570.01    1242.11   0.0000     0.0000    31.414  2.0587 ?       ?      0.000000       2.058749  
1 1 1 -19 -4  20 o 50.477  2.4788 24662.34   2408.96   24662.34   2408.96   0.0000     0.0000    50.477  2.4788 ?       ?      0.000000       2.478770  
1 1 1 -19 -4  21 o 40.657  2.4100 16017.34   1883.75   16017.34   1883.75   0.0000     0.0000    40.657  2.4100 ?       ?      0.000000       2.409975  
1 1 1 -19 -4  22 o 38.486  2.0563 14342.75   1522.78   14342.75   1522.78   0.0000     0.0000    38.486  2.0563 ?       ?      0.000000       2.056313  
1 1 1 -19 -4  23 o 25.710  2.5614 6445.89    1254.86   6445.89    1254.86   0.0000     0.0000    25.710  2.5614 ?       ?      0.000000       2.561408  
1 1 1 -19 -4  24 o 11.374  3.5568 1235.36    867.422   1235.36    867.422   0.0000     0.0000    11.374  3.5568 ?       ?      0.000000       3.556750  
1 1 1 -19 -4  25 o 49.814  2.2072 24007.50   2118.07   24007.50   2118.07   0.0000     0.0000    49.814  2.2072 ?       ?      0.000000       2.207210  
1 1 1 -19 -4  26 o 36.181  2.4424 12698.01   1696.58   12698.01   1696.58   0.0000     0.0000    36.181  2.4424 ?       ?      0.000000       2.442402  
1 1 1 -19 -3  1  o 159.989 4.4946 247357.00  13873.20  269458.91  19606.03  225193.50  19633.33  166.939 6.0916 152.568 6.6797 14.37129       9.040228  
1 1 1 -19 -3  2  o 19.444  2.5711 3714.38    941.830   5071.44    1359.27   2461.21    1306.21   22.696  3.1891 15.701  4.2183 6.994713       5.288168  
1 1 1 -19 -3  3  o 132.374 3.8965 169349.50  9950.16   172396.00  14079.18  166309.50  14064.12  133.505 5.4723 131.120 5.5668 2.385910       7.806100  
1 1 1 -19 -3  4  o 97.579  4.5465 92141.27   8544.22   92141.27   8544.22   0.0000     0.0000    97.579  4.5465 ?       ?      0.000000       4.546549  
1 1 1 -19 -3  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 -3  6  o 31.171  1.6979 9409.82    1018.24   9409.82    1018.24   0.0000     0.0000    31.171  1.6979 ?       ?      0.000000       1.697915  
1 1 1 -19 -3  7  o 71.321  2.7376 49189.55   3763.65   49189.55   3763.65   0.0000     0.0000    71.321  2.7376 ?       ?      0.000000       2.737601  
1 1 1 -19 -3  8  o 49.030  2.4334 23269.95   2296.97   23269.95   2296.97   0.0000     0.0000    49.030  2.4334 ?       ?      0.000000       2.433448  
1 1 1 -19 -3  9  o 77.417  2.8386 57949.75   4236.79   57949.75   4236.79   0.0000     0.0000    77.417  2.8386 ?       ?      0.000000       2.838630  
1 1 1 -19 -3  10 o 55.159  2.1294 29422.36   2264.06   29422.36   2264.06   0.0000     0.0000    55.159  2.1294 ?       ?      0.000000       2.129413  
1 1 1 -19 -3  11 o 115.234 3.5362 128341.80  7860.09   128341.80  7860.09   0.0000     0.0000    115.234 3.5362 ?       ?      0.000000       3.536163  
1 1 1 -19 -3  12 o 63.226  2.3656 38654.59   2883.35   38654.59   2883.35   0.0000     0.0000    63.226  2.3656 ?       ?      0.000000       2.365575  
1 1 1 -19 -3  13 o 23.095  2.3255 5202.71    1023.12   5202.71    1023.12   0.0000     0.0000    23.095  2.3255 ?       ?      0.000000       2.325523  
1 1 1 -19 -3  14 o 58.019  2.5508 32566.66   2851.13   32566.66   2851.13   0.0000     0.0000    58.019  2.5508 ?       ?      0.000000       2.550834  
1 1 1 -19 -3  15 o 15.749  2.8121 2467.69    823.922   2467.69    823.922   0.0000     0.0000    15.749  2.8121 ?       ?      0.000000       2.812132  
1 1 1 -19 -3  16 o 28.497  2.3910 7896.77    1303.72   7896.77    1303.72   0.0000     0.0000    28.497  2.3910 ?       ?      0.000000       2.390953  
1 1 1 -19 -3  17 o 67.877  2.6879 44558.58   3516.52   44558.58   3516.52   0.0000     0.0000    67.877  2.6879 ?       ?      0.000000       2.687925  
1 1 1 -19 -3  18 o 41.130  2.4249 16391.90   1917.59   16391.90   1917.59   0.0000     0.0000    41.130  2.4249 ?       ?      0.000000       2.424908  
1 1 1 -19 -3  19 o 68.223  2.6869 45013.03   3533.22   45013.03   3533.22   0.0000     0.0000    68.223  2.6869 ?       ?      0.000000       2.686940  
1 1 1 -19 -3  20 o 123.987 3.7117 148573.91  8877.47   148573.91  8877.47   0.0000     0.0000    123.987 3.7117 ?       ?      0.000000       3.711691  
1 1 1 -19 -3  21 o 18.191  2.7220 3266.16    926.925   3266.16    926.925   0.0000     0.0000    18.191  2.7220 ?       ?      0.000000       2.722030  
1 1 1 -19 -3  22 o 34.501  1.9667 11531.46   1304.97   11531.46   1304.97   0.0000     0.0000    34.501  1.9667 ?       ?      0.000000       1.966690  
1 1 1 -19 -3  23 o 8.8338  3.0106 690.682    615.220   690.682    615.220   0.0000     0.0000    8.8338  3.0106 ?       ?      0.000000       3.010595  
1 1 1 -19 -3  24 o 12.680  3.4202 1604.44    856.617   1604.44    856.617   0.0000     0.0000    12.680  3.4202 ?       ?      0.000000       3.420188  
1 1 1 -19 -3  25 o 14.477  3.2938 2104.86    900.054   2104.86    900.054   0.0000     0.0000    14.477  3.2938 ?       ?      0.000000       3.293808  
1 1 1 -19 -3  26 o 21.857  2.7126 4684.08    1120.47   4684.08    1120.47   0.0000     0.0000    21.857  2.7126 ?       ?      0.000000       2.712628  
1 1 1 -19 -3  27 o 25.538  3.8187 6436.95    1825.61   6436.95    1825.61   0.0000     0.0000    25.538  3.8187 ?       ?      0.000000       3.818690  
1 1 1 -19 -2  1  o 64.261  2.6464 39941.49   3277.13   44448.71   4620.13   35377.50   4649.13   67.754  3.5432 60.396  4.0086 7.358131       5.350116  
1 1 1 -19 -2  2  o 26.374  1.9659 6753.89    994.079   6879.46    1234.90   6522.71    1675.53   26.581  2.4326 25.760  3.4550 0.8201866      4.225480  
1 1 1 -19 -2  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 -2  4  o 37.867  1.8640 13879.25   1358.94   15829.13   1687.13   10277.17   2293.09   40.430  2.1687 32.410  3.7317 8.020191       4.316110  
1 1 1 -19 -2  5  o 66.804  2.6627 43161.07   3428.30   35149.69   4847.02   51181.23   4849.68   60.188  4.1963 72.722  3.4631 -12.53391      5.440788  
1 1 1 -19 -2  6  o 59.021  2.5464 33699.13   2895.62   34188.90   4092.39   33208.08   4097.67   59.395  3.5844 58.531  3.6432 0.8649559      5.110878  
1 1 1 -19 -2  7  o 71.938  2.5706 50034.65   3565.49   50034.65   3565.49   0.0000     0.0000    71.938  2.5706 ?       ?      0.000000       2.570568  
1 1 1 -19 -2  8  o 31.838  1.7226 9816.50    1055.23   9816.50    1055.23   0.0000     0.0000    31.838  1.7226 ?       ?      0.000000       1.722635  
1 1 1 -19 -2  9  o 26.509  1.6768 6812.96    854.035   6812.96    854.035   0.0000     0.0000    26.509  1.6768 ?       ?      0.000000       1.676780  
1 1 1 -19 -2  10 o 137.264 4.1306 182097.20  10937.18  182097.20  10937.18  0.0000     0.0000    137.264 4.1306 ?       ?      0.000000       4.130617  
1 1 1 -19 -2  11 o 61.101  2.3047 36100.17   2714.60   36100.17   2714.60   0.0000     0.0000    61.101  2.3047 ?       ?      0.000000       2.304675  
1 1 1 -19 -2  12 o 63.762  2.6143 39323.00   3212.32   39323.00   3212.32   0.0000     0.0000    63.762  2.6143 ?       ?      0.000000       2.614279  
1 1 1 -19 -2  13 o 21.571  2.3403 4545.73    959.310   4545.73    959.310   0.0000     0.0000    21.571  2.3403 ?       ?      0.000000       2.340320  
1 1 1 -19 -2  14 o 22.722  2.3207 5037.38    1004.06   5037.38    1004.06   0.0000     0.0000    22.722  2.3207 ?       ?      0.000000       2.320683  
1 1 1 -19 -2  15 o 29.662  1.9489 8532.42    1110.19   8532.42    1110.19   0.0000     0.0000    29.662  1.9489 ?       ?      0.000000       1.948856  
1 1 1 -19 -2  16 o 85.227  2.9658 70223.82   4873.98   70223.82   4873.98   0.0000     0.0000    85.227  2.9658 ?       ?      0.000000       2.965765  
1 1 1 -19 -2  17 o 58.721  2.5589 33358.75   2894.89   33358.75   2894.89   0.0000     0.0000    58.721  2.5589 ?       ?      0.000000       2.558897  
1 1 1 -19 -2  18 o 76.381  2.8194 56411.43   4151.75   56411.43   4151.75   0.0000     0.0000    76.381  2.8194 ?       ?      0.000000       2.819415  
1 1 1 -19 -2  19 o 103.074 3.3311 102694.70  6622.10   102694.70  6622.10   0.0000     0.0000    103.074 3.3311 ?       ?      0.000000       3.331115  
1 1 1 -19 -2  20 o 81.990  2.8172 64988.77   4454.20   64988.77   4454.20   0.0000     0.0000    81.990  2.8172 ?       ?      0.000000       2.817235  
1 1 1 -19 -2  21 o 37.566  2.3913 13681.75   1725.80   13681.75   1725.80   0.0000     0.0000    37.566  2.3913 ?       ?      0.000000       2.391270  
1 1 1 -19 -2  22 o 35.507  2.3737 12227.98   1618.29   12227.98   1618.29   0.0000     0.0000    35.507  2.3737 ?       ?      0.000000       2.373659  
1 1 1 -19 -2  23 o 15.025  2.8158 2251.03    787.006   2251.03    787.006   0.0000     0.0000    15.025  2.8158 ?       ?      0.000000       2.815787  
1 1 1 -19 -2  24 f 29.822  2.1366 8631.78    1222.38   8631.78    1222.38   0.0000     0.0000    29.822  2.1366 ?       ?      0.000000       2.136606  
1 1 1 -19 -2  25 o 31.773  2.4634 9806.38    1499.75   9806.38    1499.75   0.0000     0.0000    31.773  2.4634 ?       ?      0.000000       2.463428  
1 1 1 -19 -2  26 o 20.231  2.6327 4019.12    1004.25   4019.12    1004.25   0.0000     0.0000    20.231  2.6327 ?       ?      0.000000       2.632686  
1 1 1 -19 -2  27 o 25.451  2.2741 6304.76    1106.00   6304.76    1106.00   0.0000     0.0000    25.451  2.2741 ?       ?      0.000000       2.274124  
1 1 1 -19 -1  1  o 26.755  3.4054 7023.77    1719.73   7023.77    1719.73   0.0000     0.0000    26.755  3.4054 ?       ?      0.000000       3.405419  
1 1 1 -19 -1  2  o 89.519  4.3429 77562.41   7485.56   0.0000     0.0000    77562.41   7485.56   ?       ?      89.519  4.3429 0.000000       4.342869  
1 1 1 -19 -1  3  o 29.816  2.2630 8633.83    1293.34   8067.53    1822.15   9208.80    1836.04   28.710  3.3492 30.722  3.1387 -2.011620      4.590036  
1 1 1 -19 -1  4  o 157.624 4.4374 240099.09  13494.42  231135.80  19082.05  249066.20  19085.93  154.583 6.4058 160.486 6.1696 -5.903107      8.893742  
1 1 1 -19 -1  5  o 11.503  2.1674 1319.74    463.806   972.234    564.211   2043.98    814.515   9.9133  2.8157 14.278  3.0469 -4.364195      4.148691  
1 1 1 -19 -1  6  o 77.174  2.8234 57587.44   4200.97   51701.35   5936.38   63492.13   5945.76   73.051  4.2259 80.999  3.8117 -7.948112      5.691014  
1 1 1 -19 -1  7  o 22.235  2.2829 4824.40    966.388   5119.18    1373.50   4535.40    1359.95   22.802  3.2077 21.409  3.4031 1.393044       4.676556  
1 1 1 -19 -1  8  o 57.987  2.5372 32530.49   2834.39   32530.49   2834.39   0.0000     0.0000    57.987  2.5372 ?       ?      0.000000       2.537189  
1 1 1 -19 -1  9  o 81.653  2.9068 64460.40   4576.32   64460.40   4576.32   0.0000     0.0000    81.653  2.9068 ?       ?      0.000000       2.906754  
1 1 1 -19 -1  10 o 91.023  3.0729 80093.64   5393.89   80093.64   5393.89   0.0000     0.0000    91.023  3.0729 ?       ?      0.000000       3.072867  
1 1 1 -19 -1  11 o 42.914  2.3684 17837.00   1955.20   17837.00   1955.20   0.0000     0.0000    42.914  2.3684 ?       ?      0.000000       2.368361  
1 1 1 -19 -1  12 o 56.212  2.1787 30556.54   2360.59   30556.54   2360.59   0.0000     0.0000    56.212  2.1787 ?       ?      0.000000       2.178654  
1 1 1 -19 -1  13 o 83.521  2.9295 67441.23   4717.85   67441.23   4717.85   0.0000     0.0000    83.521  2.9295 ?       ?      0.000000       2.929485  
1 1 1 -19 -1  14 o 68.955  2.4897 45972.56   3309.99   45972.56   3309.99   0.0000     0.0000    68.955  2.4897 ?       ?      0.000000       2.489683  
1 1 1 -19 -1  15 o 59.287  2.5601 34003.70   2924.32   34003.70   2924.32   0.0000     0.0000    59.287  2.5601 ?       ?      0.000000       2.560124  
1 1 1 -19 -1  16 o 80.284  2.8814 62318.29   4460.24   62318.29   4460.24   0.0000     0.0000    80.284  2.8814 ?       ?      0.000000       2.881413  
1 1 1 -19 -1  17 o 104.547 3.3408 105649.10  6736.53   105649.10  6736.53   0.0000     0.0000    104.547 3.3408 ?       ?      0.000000       3.340819  
1 1 1 -19 -1  18 o 55.151  2.5151 29431.24   2671.76   29431.24   2671.76   0.0000     0.0000    55.151  2.5151 ?       ?      0.000000       2.515126  
1 1 1 -19 -1  19 o 93.544  3.0860 84587.41   5567.33   84587.41   5567.33   0.0000     0.0000    93.544  3.0860 ?       ?      0.000000       3.085995  
1 1 1 -19 -1  20 o 42.261  2.0533 17286.38   1670.79   17286.38   1670.79   0.0000     0.0000    42.261  2.0533 ?       ?      0.000000       2.053304  
1 1 1 -19 -1  21 o 43.166  2.0472 18032.90   1701.78   18032.90   1701.78   0.0000     0.0000    43.166  2.0472 ?       ?      0.000000       2.047235  
1 1 1 -19 -1  22 o 41.763  2.3910 16897.10   1920.41   16897.10   1920.41   0.0000     0.0000    41.763  2.3910 ?       ?      0.000000       2.391047  
1 1 1 -19 -1  23 o 60.182  2.5723 35037.13   2982.78   35037.13   2982.78   0.0000     0.0000    60.182  2.5723 ?       ?      0.000000       2.572328  
1 1 1 -19 -1  24 o 33.026  2.4101 10588.17   1526.59   10588.17   1526.59   0.0000     0.0000    33.026  2.4101 ?       ?      0.000000       2.410096  
1 1 1 -19 -1  25 o 34.176  2.0562 11319.06   1350.86   11319.06   1350.86   0.0000     0.0000    34.176  2.0562 ?       ?      0.000000       2.056238  
1 1 1 -19 -1  26 o 38.847  2.4253 14628.44   1810.41   14628.44   1810.41   0.0000     0.0000    38.847  2.4253 ?       ?      0.000000       2.425293  
1 1 1 -19 -1  27 o 44.447  2.4430 19133.48   2088.92   19133.48   2088.92   0.0000     0.0000    44.447  2.4430 ?       ?      0.000000       2.442997  
1 1 1 -19 0   1  o 129.250 3.9733 161462.80  9906.03   162473.00  14511.94  160581.30  13555.42  129.585 5.8137 128.842 5.4602 0.7426453      7.975753  
1 1 1 -19 0   2  o 43.129  2.3581 18014.67   1956.57   14648.67   2744.15   21495.19   2790.44   38.772  3.7101 47.080  3.0861 -8.308193      4.825801  
1 1 1 -19 0   3  o 41.613  1.8923 16755.26   1516.74   15360.58   1818.52   19943.05   2749.31   39.814  2.3759 45.336  3.1599 -5.522381      3.953516  
1 1 1 -19 0   4  o 60.349  2.5722 35231.38   2990.90   38294.94   4223.80   32150.40   4235.78   62.878  3.4920 57.575  3.8313 5.303493       5.183951  
1 1 1 -19 0   5  o 71.684  2.7373 49691.10   3782.53   48212.10   5346.10   51173.64   5352.50   70.551  3.9394 72.698  3.8259 -2.147209      5.491522  
1 1 1 -19 0   6  o 30.575  2.2615 9076.04    1325.91   8235.91    1871.91   9921.95    1878.35   29.006  3.4066 31.906  3.0869 -2.900593      4.597156  
1 1 1 -19 0   7  o 72.554  2.5626 50893.90   3585.03   49562.17   4760.00   52639.50   5449.68   71.560  3.4546 73.734  3.8404 -2.174080      5.165501  
1 1 1 -19 0   8  o 62.491  2.9975 37794.86   3606.90   37794.86   3606.90   0.0000     0.0000    62.491  2.9975 ?       ?      0.000000       2.997471  
1 1 1 -19 0   9  o 75.893  2.6664 55685.24   3901.90   55685.24   3901.90   0.0000     0.0000    75.893  2.6664 ?       ?      0.000000       2.666364  
1 1 1 -19 0   10 o 65.320  2.6419 41266.54   3325.73   41266.54   3325.73   0.0000     0.0000    65.320  2.6419 ?       ?      0.000000       2.641863  
1 1 1 -19 0   11 o 36.556  2.3164 12955.80   1626.89   12955.80   1626.89   0.0000     0.0000    36.556  2.3164 ?       ?      0.000000       2.316356  
1 1 1 -19 0   12 o 95.224  3.1461 87653.76   5777.62   87653.76   5777.62   0.0000     0.0000    95.224  3.1461 ?       ?      0.000000       3.146063  
1 1 1 -19 0   13 o 103.694 3.3160 103932.20  6631.88   103932.20  6631.88   0.0000     0.0000    103.694 3.3160 ?       ?      0.000000       3.315984  
1 1 1 -19 0   14 o 125.273 3.7344 151669.41  9024.56   151669.41  9024.56   0.0000     0.0000    125.273 3.7344 ?       ?      0.000000       3.734439  
1 1 1 -19 0   15 o 75.945  2.7977 55768.27   4096.27   55768.27   4096.27   0.0000     0.0000    75.945  2.7977 ?       ?      0.000000       2.797708  
1 1 1 -19 0   16 o 39.127  2.3519 14836.32   1768.95   14836.32   1768.95   0.0000     0.0000    39.127  2.3519 ?       ?      0.000000       2.351875  
1 1 1 -19 0   17 o 104.765 3.3235 106089.30  6715.74   106089.30  6715.74   0.0000     0.0000    104.765 3.3235 ?       ?      0.000000       3.323506  
1 1 1 -19 0   18 o 43.550  2.3979 18369.47   2008.95   18369.47   2008.95   0.0000     0.0000    43.550  2.3979 ?       ?      0.000000       2.397877  
1 1 1 -19 0   19 o 48.021  2.4448 22325.16   2259.82   22325.16   2259.82   0.0000     0.0000    48.021  2.4448 ?       ?      0.000000       2.444785  
1 1 1 -19 0   20 o 25.883  2.4782 6528.09    1223.62   6528.09    1223.62   0.0000     0.0000    25.883  2.4782 ?       ?      0.000000       2.478194  
1 1 1 -19 0   21 f 81.652  2.8048 64454.06   4416.24   64454.06   4416.24   0.0000     0.0000    81.652  2.8048 ?       ?      0.000000       2.804780  
1 1 1 -19 0   22 o 42.141  1.7317 17177.01   1406.35   17177.01   1406.35   0.0000     0.0000    42.141  1.7317 ?       ?      0.000000       1.731734  
1 1 1 -19 0   23 o 62.442  2.6009 37714.53   3129.58   37714.53   3129.58   0.0000     0.0000    62.442  2.6009 ?       ?      0.000000       2.600938  
1 1 1 -19 0   24 o 49.795  2.4491 24000.04   2347.95   24000.04   2347.95   0.0000     0.0000    49.795  2.4491 ?       ?      0.000000       2.449135  
1 1 1 -19 0   25 o 18.271  2.8083 3298.62    959.255   3298.62    959.255   0.0000     0.0000    18.271  2.8083 ?       ?      0.000000       2.808321  
1 1 1 -19 0   26 o 11.178  3.3385 1218.45    775.657   1218.45    775.657   0.0000     0.0000    11.178  3.3385 ?       ?      0.000000       3.338463  
1 1 1 -19 0   27 o 12.005  2.7035 1447.30    611.672   1447.30    611.672   0.0000     0.0000    12.005  2.7035 ?       ?      0.000000       2.703486  
1 1 1 -19 1   1  o 86.860  2.9975 72938.05   5020.57   67457.91   7064.91   78528.97   7135.94   83.467  4.3984 90.087  4.1125 -6.620270      6.021531  
1 1 1 -19 1   2  o 23.137  2.2643 5218.40    998.792   5854.24    1398.98   4557.36    1426.43   24.436  3.0294 21.438  3.5710 2.998093       4.682830  
1 1 1 -19 1   3  o 52.986  2.4713 27168.02   2521.81   22905.89   3545.87   31530.20   3587.24   48.556  3.8120 57.049  3.2697 -8.493820      5.022117  
1 1 1 -19 1   4  o 101.962 3.2784 100489.70  6447.16   93908.41   9101.85   107116.90  9133.54   98.500  4.7992 105.228 4.5049 -6.727768      6.582299  
1 1 1 -19 1   5  o 62.477  2.4054 37747.57   2896.89   30054.70   3739.15   49298.03   4581.72   55.680  3.4949 71.374  3.3332 -15.69387      4.829542  
1 1 1 -19 1   6  o 43.658  1.8949 18439.33   1593.86   19728.12   2829.23   17840.14   1929.12   45.082  3.2719 42.920  2.3362 2.162186       4.020361  
1 1 1 -19 1   7  o 46.523  2.3889 20954.76   2139.12   21221.40   3025.86   20688.37   3024.49   46.758  3.3736 46.161  3.4169 0.5972557      4.801704  
1 1 1 -19 1   8  o 137.882 4.0011 183729.50  10642.91  178504.70  15044.25  188964.20  15058.44  135.843 5.7476 139.779 5.5896 -3.936523      8.017422  
1 1 1 -19 1   9  o 11.123  3.3687 1199.91    785.754   1199.91    785.754   0.0000     0.0000    11.123  3.3687 ?       ?      0.000000       3.368739  
1 1 1 -19 1   10 o 76.172  2.8106 56102.98   4127.43   56102.98   4127.43   0.0000     0.0000    76.172  2.8106 ?       ?      0.000000       2.810593  
1 1 1 -19 1   11 o 87.108  2.9149 73349.93   4896.61   73349.93   4896.61   0.0000     0.0000    87.108  2.9149 ?       ?      0.000000       2.914883  
1 1 1 -19 1   12 o 6.7224  2.5294 315.973    446.247   315.973    446.247   0.0000     0.0000    6.7224  2.5294 ?       ?      0.000000       2.529407  
1 1 1 -19 1   13 o 96.948  3.1489 90851.54   5887.77   90851.54   5887.77   0.0000     0.0000    96.948  3.1489 ?       ?      0.000000       3.148912  
1 1 1 -19 1   14 o 29.190  2.2800 8277.62    1275.09   8277.62    1275.09   0.0000     0.0000    29.190  2.2800 ?       ?      0.000000       2.280000  
1 1 1 -19 1   15 o 65.276  2.4241 41200.41   3050.51   41200.41   3050.51   0.0000     0.0000    65.276  2.4241 ?       ?      0.000000       2.424079  
1 1 1 -19 1   16 o 48.054  2.4212 22354.16   2239.70   22354.16   2239.70   0.0000     0.0000    48.054  2.4212 ?       ?      0.000000       2.421208  
1 1 1 -19 1   17 o 58.903  2.5594 33565.70   2904.47   33565.70   2904.47   0.0000     0.0000    58.903  2.5594 ?       ?      0.000000       2.559390  
1 1 1 -19 1   18 o 21.580  2.4903 4556.46    1018.82   4556.46    1018.82   0.0000     0.0000    21.580  2.4903 ?       ?      0.000000       2.490336  
1 1 1 -19 1   19 o 65.842  2.6480 41927.80   3360.21   41927.80   3360.21   0.0000     0.0000    65.842  2.6480 ?       ?      0.000000       2.648029  
1 1 1 -19 1   20 o 68.280  2.6938 45087.65   3545.10   45087.65   3545.10   0.0000     0.0000    68.280  2.6938 ?       ?      0.000000       2.693773  
1 1 1 -19 1   21 o 101.707 3.2647 99988.02   6404.12   99988.02   6404.12   0.0000     0.0000    101.707 3.2647 ?       ?      0.000000       3.264689  
1 1 1 -19 1   22 o 34.604  1.9315 11598.60   1285.64   11598.60   1285.64   0.0000     0.0000    34.604  1.9315 ?       ?      0.000000       1.931469  
1 1 1 -19 1   23 o 49.546  2.4495 23762.08   2336.48   23762.08   2336.48   0.0000     0.0000    49.546  2.4495 ?       ?      0.000000       2.449453  
1 1 1 -19 1   24 o 34.742  2.3613 11708.91   1574.89   11708.91   1574.89   0.0000     0.0000    34.742  2.3613 ?       ?      0.000000       2.361294  
1 1 1 -19 1   25 o 28.395  2.4539 7843.63    1332.47   7843.63    1332.47   0.0000     0.0000    28.395  2.4539 ?       ?      0.000000       2.453938  
1 1 1 -19 1   26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 2   1  o 116.083 3.5598 130240.70  7971.06   131413.70  11237.37  129052.90  11308.54  116.552 5.0041 115.495 5.0825 1.057022       7.132531  
1 1 1 -19 2   2  f 114.250 3.5185 126160.70  7754.07   124390.30  10928.93  127955.20  11003.26  113.389 5.0032 115.007 4.9658 -1.618080      7.049214  
1 1 1 -19 2   3  o 147.033 4.3706 208936.00  12396.70  186614.59  18452.64  227297.50  16735.97  138.847 6.9033 153.321 5.6620 -14.47388      8.928221  
1 1 1 -19 2   4  o 106.256 3.3814 109129.60  6929.93   108144.90  9728.68   110143.80  9873.72   105.721 4.7774 106.694 4.8043 -0.9733429     6.775253  
1 1 1 -19 2   5  o 39.501  2.3286 15119.27   1768.50   15231.72   2496.14   15005.93   2505.96   39.580  3.2955 39.280  3.3350 0.2998390      4.688534  
1 1 1 -19 2   6  o 89.278  3.0371 77053.22   5228.72   75174.46   7386.64   78940.03   7402.45   88.126  4.3537 90.317  4.2560 -2.190117      6.088365  
1 1 1 -19 2   7  o 106.872 3.3646 110397.80  6935.72   106579.60  9801.80   114226.50  9815.39   104.948 4.8493 108.662 4.6884 -3.714500      6.745094  
1 1 1 -19 2   8  o 105.928 3.3451 108455.90  6834.56   112208.30  9661.74   104697.50  9669.32   107.698 4.6564 104.016 4.8267 3.681602       6.706614  
1 1 1 -19 2   9  o 72.480  3.8899 50873.21   5424.96   50873.21   5424.96   0.0000     0.0000    72.480  3.8899 ?       ?      0.000000       3.889920  
1 1 1 -19 2   10 o 36.823  1.8038 13124.70   1278.83   13124.70   1278.83   0.0000     0.0000    36.823  1.8038 ?       ?      0.000000       1.803779  
1 1 1 -19 2   11 o 50.609  2.0615 24772.39   2010.57   24772.39   2010.57   0.0000     0.0000    50.609  2.0615 ?       ?      0.000000       2.061459  
1 1 1 -19 2   12 o 70.908  2.7254 48622.13   3725.23   48622.13   3725.23   0.0000     0.0000    70.908  2.7254 ?       ?      0.000000       2.725438  
1 1 1 -19 2   13 o 48.053  2.4154 22353.08   2234.29   22353.08   2234.29   0.0000     0.0000    48.053  2.4154 ?       ?      0.000000       2.415372  
1 1 1 -19 2   14 o 136.082 3.9608 178965.30  10398.11  178965.30  10398.11  0.0000     0.0000    136.082 3.9608 ?       ?      0.000000       3.960831  
1 1 1 -19 2   15 f 79.659  2.7400 61346.13   4208.96   61346.13   4208.96   0.0000     0.0000    79.659  2.7400 ?       ?      0.000000       2.740032  
1 1 1 -19 2   16 o 53.025  2.4754 27208.46   2527.85   27208.46   2527.85   0.0000     0.0000    53.025  2.4754 ?       ?      0.000000       2.475386  
1 1 1 -19 2   17 o 54.755  2.5084 29010.65   2645.45   29010.65   2645.45   0.0000     0.0000    54.755  2.5084 ?       ?      0.000000       2.508430  
1 1 1 -19 2   18 o 31.383  2.3537 9563.60    1416.11   9563.60    1416.11   0.0000     0.0000    31.383  2.3537 ?       ?      0.000000       2.353695  
1 1 1 -19 2   19 o 42.191  2.3834 17243.66   1934.09   17243.66   1934.09   0.0000     0.0000    42.191  2.3834 ?       ?      0.000000       2.383385  
1 1 1 -19 2   20 o 56.569  2.5290 30961.33   2755.88   30961.33   2755.88   0.0000     0.0000    56.569  2.5290 ?       ?      0.000000       2.529024  
1 1 1 -19 2   21 o 28.182  2.0539 7710.00    1110.17   7710.00    1110.17   0.0000     0.0000    28.182  2.0539 ?       ?      0.000000       2.053867  
1 1 1 -19 2   22 o 43.661  2.0281 18446.62   1705.36   18446.62   1705.36   0.0000     0.0000    43.661  2.0281 ?       ?      0.000000       2.028080  
1 1 1 -19 2   23 o 99.329  3.2176 95368.61   6164.08   95368.61   6164.08   0.0000     0.0000    99.329  3.2176 ?       ?      0.000000       3.217636  
1 1 1 -19 2   24 o 41.048  1.9589 16307.02   1548.37   16307.02   1548.37   0.0000     0.0000    41.048  1.9589 ?       ?      0.000000       1.958872  
1 1 1 -19 2   25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 2   26 o 13.322  2.6518 1774.61    658.245   1774.61    658.245   0.0000     0.0000    13.322  2.6518 ?       ?      0.000000       2.651822  
1 1 1 -19 3   1  o 149.551 4.2635 216137.70  12301.00  214923.30  17359.43  217362.50  17433.30  149.068 6.0426 149.914 6.0339 -0.8452148     8.539344  
1 1 1 -19 3   2  o 145.098 4.3291 203473.09  12117.09  185588.20  18005.83  218276.59  16381.43  138.471 6.7536 150.244 5.6559 -11.77248      8.809113  
1 1 1 -19 3   3  o 107.354 3.3766 111395.80  6991.77   98928.94   9857.38   124018.00  9918.62   101.092 5.0652 113.238 4.5448 -12.14605      6.805264  
1 1 1 -19 3   4  o 95.909  3.1650 88917.70   5854.26   92482.45   8260.98   85321.37   8297.50   97.767  4.3865 93.888  4.5901 3.879059       6.349056  
1 1 1 -19 3   5  o 60.992  2.5821 35985.12   3034.54   39502.33   4282.93   32439.65   4300.09   63.865  3.4857 57.832  3.8725 6.033588       5.210247  
1 1 1 -19 3   6  o 115.949 3.5514 129938.90  7942.86   128740.20  11222.64  131142.09  11243.20  115.356 5.0498 116.431 5.0120 -1.074783      7.114829  
1 1 1 -19 3   7  o 115.128 3.5921 128109.80  7976.81   136476.80  11061.25  119043.70  11514.19  118.787 4.8318 110.902 5.3922 7.885124       7.240336  
1 1 1 -19 3   8  o 44.564  2.3665 19230.14   2029.38   18804.09   2871.67   19655.20   2868.28   43.998  3.4062 44.994  3.3244 -0.9966545     4.759593  
1 1 1 -19 3   9  o 89.421  3.0327 77299.60   5229.59   82846.59   7395.70   71752.45   7395.81   92.534  4.1491 86.087  4.4638 6.447411       6.094320  
1 1 1 -19 3   10 o 168.495 4.6713 274351.09  15185.67  270710.31  21475.14  277992.31  21476.43  167.305 6.6599 169.547 6.5715 -2.242264      9.356209  
1 1 1 -19 3   11 o 168.499 4.9305 274387.69  16027.07  274387.69  16027.07  0.0000     0.0000    168.499 4.9305 ?       ?      0.000000       4.930547  
1 1 1 -19 3   12 o 93.053  3.1065 83704.20   5574.64   83704.20   5574.64   0.0000     0.0000    93.053  3.1065 ?       ?      0.000000       3.106450  
1 1 1 -19 3   13 o 117.547 3.5817 133544.00  8121.20   133544.00  8121.20   0.0000     0.0000    117.547 3.5817 ?       ?      0.000000       3.581678  
1 1 1 -19 3   14 o 97.786  3.1705 92428.95   5979.50   92428.95   5979.50   0.0000     0.0000    97.786  3.1705 ?       ?      0.000000       3.170543  
1 1 1 -19 3   15 o 107.589 3.4123 111884.90  7081.10   111884.90  7081.10   0.0000     0.0000    107.589 3.4123 ?       ?      0.000000       3.412344  
1 1 1 -19 3   16 o 117.138 3.6490 132622.20  8244.58   132622.20  8244.58   0.0000     0.0000    117.138 3.6490 ?       ?      0.000000       3.648979  
1 1 1 -19 3   17 o 21.705  2.3994 4604.45    988.970   4604.45    988.970   0.0000     0.0000    21.705  2.3994 ?       ?      0.000000       2.399412  
1 1 1 -19 3   18 o 42.193  2.3847 17244.85   1935.22   17244.85   1935.22   0.0000     0.0000    42.193  2.3847 ?       ?      0.000000       2.384707  
1 1 1 -19 3   19 o 126.059 3.7474 153579.59  9112.80   153579.59  9112.80   0.0000     0.0000    126.059 3.7474 ?       ?      0.000000       3.747397  
1 1 1 -19 3   20 o 22.349  2.4926 4882.97    1057.53   4882.97    1057.53   0.0000     0.0000    22.349  2.4926 ?       ?      0.000000       2.492600  
1 1 1 -19 3   21 o 91.557  3.0293 81031.85   5348.98   81031.85   5348.98   0.0000     0.0000    91.557  3.0293 ?       ?      0.000000       3.029346  
1 1 1 -19 3   22 o 73.341  2.7654 52012.23   3909.84   52012.23   3909.84   0.0000     0.0000    73.341  2.7654 ?       ?      0.000000       2.765438  
1 1 1 -19 3   23 o 81.308  2.8905 63916.35   4531.47   63916.35   4531.47   0.0000     0.0000    81.308  2.8905 ?       ?      0.000000       2.890475  
1 1 1 -19 3   24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 3   25 o 15.554  2.5332 2396.48    734.748   2396.48    734.748   0.0000     0.0000    15.554  2.5332 ?       ?      0.000000       2.533218  
1 1 1 -19 3   26 o 8.6206  2.7360 703.256    511.479   703.256    511.479   0.0000     0.0000    8.6206  2.7360 ?       ?      0.000000       2.735994  
1 1 1 -19 4   1  o 122.893 3.9102 145981.00  9268.49   138798.30  13099.18  153182.20  13116.07  119.758 5.6800 125.836 5.4099 -6.077599      7.844057  
1 1 1 -19 4   2  o 125.811 3.7495 152975.70  9099.99   141246.59  12830.50  164847.80  12908.52  120.820 5.5134 130.559 5.1296 -9.739380      7.530675  
1 1 1 -19 4   3  o 92.454  3.0928 82630.70   5514.31   73646.59   7769.88   91747.95   7827.24   87.210  4.6300 97.387  4.1714 -10.17705      6.231980  
1 1 1 -19 4   4  o 78.510  2.6937 59588.52   4078.08   58837.61   6081.94   60201.91   5496.90   77.955  4.0538 78.877  3.6182 -0.9222107     5.433711  
1 1 1 -19 4   5  o 77.245  2.8311 57693.49   4216.14   51920.70   5949.69   63516.37   5975.44   73.206  4.2264 81.014  3.8301 -7.807442      5.703687  
1 1 1 -19 4   6  o 51.571  2.0625 25722.31   2050.04   25631.87   2546.21   25888.98   3456.55   51.458  2.5703 51.662  3.4849 -0.2045135     4.330267  
1 1 1 -19 4   7  o 41.300  1.8317 16502.91   1457.31   16482.20   1750.65   16549.65   2629.96   41.256  2.2053 41.265  3.3284 -0.9338379E-02 3.992644  
1 1 1 -19 4   8  o 60.419  2.5609 35312.58   2981.30   37874.52   4215.42   32748.76   4216.97   62.531  3.5048 58.114  3.7779 4.416462       5.153241  
1 1 1 -19 4   9  o 183.153 5.0011 324155.41  17672.60  344260.91  24992.40  304048.50  24993.25  188.693 6.8699 177.297 7.3152 11.39590       10.03527  
1 1 1 -19 4   10 o 122.757 3.6826 145639.80  8720.45   152207.00  12334.77  139077.30  12330.40  125.447 5.1021 119.894 5.3388 5.552330       7.384702  
1 1 1 -19 4   11 o 129.665 5.8423 162677.50  14592.08  162677.50  14592.08  0.0000     0.0000    129.665 5.8423 ?       ?      0.000000       5.842260  
1 1 1 -19 4   12 o 94.798  3.1386 86871.22   5738.12   86871.22   5738.12   0.0000     0.0000    94.798  3.1386 ?       ?      0.000000       3.138622  
1 1 1 -19 4   13 o 152.745 4.8332 225512.20  14239.29  225512.20  14239.29  0.0000     0.0000    152.745 4.8332 ?       ?      0.000000       4.833234  
1 1 1 -19 4   14 o 91.676  3.0787 81246.45   5443.00   81246.45   5443.00   0.0000     0.0000    91.676  3.0787 ?       ?      0.000000       3.078701  
1 1 1 -19 4   15 o 138.163 4.0062 184480.70  10678.26  184480.70  10678.26  0.0000     0.0000    138.163 4.0062 ?       ?      0.000000       4.006237  
1 1 1 -19 4   16 o 49.986  3.4358 24240.61   3296.52   24240.61   3296.52   0.0000     0.0000    49.986  3.4358 ?       ?      0.000000       3.435794  
1 1 1 -19 4   17 o 140.268 4.0525 190142.80  10966.26  190142.80  10966.26  0.0000     0.0000    140.268 4.0525 ?       ?      0.000000       4.052525  
1 1 1 -19 4   18 f 85.571  2.9672 70790.84   4896.00   70790.84   4896.00   0.0000     0.0000    85.571  2.9672 ?       ?      0.000000       2.967167  
1 1 1 -19 4   19 o 129.628 3.8241 162397.00  9562.76   162397.00  9562.76   0.0000     0.0000    129.628 3.8241 ?       ?      0.000000       3.824093  
1 1 1 -19 4   20 o 78.623  2.5947 59755.21   3934.28   59755.21   3934.28   0.0000     0.0000    78.623  2.5947 ?       ?      0.000000       2.594651  
1 1 1 -19 4   21 o 38.958  2.3896 14710.70   1789.23   14710.70   1789.23   0.0000     0.0000    38.958  2.3896 ?       ?      0.000000       2.389621  
1 1 1 -19 4   22 o 112.624 3.4620 122595.60  7520.85   122595.60  7520.85   0.0000     0.0000    112.624 3.4620 ?       ?      0.000000       3.461950  
1 1 1 -19 4   23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 4   24 o 60.889  2.5602 35862.80   3003.83   35862.80   3003.83   0.0000     0.0000    60.889  2.5602 ?       ?      0.000000       2.560222  
1 1 1 -19 4   25 o 40.897  2.3317 16202.64   1833.94   16202.64   1833.94   0.0000     0.0000    40.897  2.3317 ?       ?      0.000000       2.331692  
1 1 1 -19 4   26 o 56.066  2.4969 30413.33   2696.79   30413.33   2696.79   0.0000     0.0000    56.066  2.4969 ?       ?      0.000000       2.496932  
1 1 1 -19 5   1  o 18.780  2.3135 3457.34    821.352   4543.01    1154.76   2345.68    1168.50   21.503  2.8509 15.298  3.9334 6.204696       4.857922  
1 1 1 -19 5   2  o 228.998 6.0589 506717.91  26771.59  477640.59  37821.55  535916.00  37900.05  222.233 8.8301 235.438 8.3488 -13.20464      12.15208  
1 1 1 -19 5   3  o 140.832 4.2423 191687.59  11524.96  196498.59  15584.36  185880.80  17121.37  142.540 5.6727 138.597 6.4141 3.943146       8.562728  
1 1 1 -19 5   4  o 22.440  1.6687 4889.12    717.973   4393.88    826.804   6407.63    1447.78   21.234  2.0414 25.587  2.9860 -4.352848      3.617112  
1 1 1 -19 5   5  o 179.829 5.2677 312529.41  18274.37  313506.81  27827.30  311788.31  24231.87  180.008 8.0249 179.556 7.0015 0.4521637      10.64991  
1 1 1 -19 5   6  o 63.825  2.3534 39388.82   2895.83   38985.78   3741.71   39990.79   4572.83   63.467  3.0618 64.248  3.7012 -0.7810860     4.803440  
1 1 1 -19 5   7  o 134.909 4.0902 175905.30  10644.18  167902.41  15700.86  182711.50  14479.49  131.719 6.1896 137.449 5.4658 -5.729126      8.257440  
1 1 1 -19 5   8  o 87.656  3.0044 74280.49   5078.33   74215.91   7178.12   74345.19   7185.57   87.566  4.2574 87.642  4.2581 -0.7637024E-01 6.021415  
1 1 1 -19 5   9  o 22.599  2.2855 4982.08    983.809   5612.30    1403.72   4373.66    1379.24   23.907  3.1143 20.997  3.5262 2.909678       4.704575  
1 1 1 -19 5   10 o 83.000  2.9168 66602.74   4668.15   69488.73   6605.60   63723.45   6597.94   84.735  4.0484 81.126  4.2259 3.608643       5.852114  
1 1 1 -19 5   11 o 139.052 4.0253 186860.50  10798.05  188918.91  15275.44  184804.80  15266.06  139.759 5.6714 138.224 5.7313 1.535172       8.063037  
1 1 1 -19 5   12 o 73.178  2.5661 51771.79   3620.91   51771.79   3620.91   0.0000     0.0000    73.178  2.5661 ?       ?      0.000000       2.566144  
1 1 1 -19 5   13 o 163.606 4.5677 258664.20  14417.80  258664.20  14417.80  0.0000     0.0000    163.606 4.5677 ?       ?      0.000000       4.567678  
1 1 1 -19 5   14 o 91.138  3.0707 80296.32   5396.94   80296.32   5396.94   0.0000     0.0000    91.138  3.0707 ?       ?      0.000000       3.070696  
1 1 1 -19 5   15 o 119.184 3.6104 137287.80  8300.36   137287.80  8300.36   0.0000     0.0000    119.184 3.6104 ?       ?      0.000000       3.610366  
1 1 1 -19 5   16 o 119.047 3.6067 136971.80  8282.39   136971.80  8282.39   0.0000     0.0000    119.047 3.6067 ?       ?      0.000000       3.606703  
1 1 1 -19 5   17 o 36.916  1.8418 13192.13   1308.95   13192.13   1308.95   0.0000     0.0000    36.916  1.8418 ?       ?      0.000000       1.841835  
1 1 1 -19 5   18 o 74.148  2.7743 53163.00   3965.65   53163.00   3965.65   0.0000     0.0000    74.148  2.7743 ?       ?      0.000000       2.774280  
1 1 1 -19 5   19 o 57.620  2.5346 32121.02   2813.51   32121.02   2813.51   0.0000     0.0000    57.620  2.5346 ?       ?      0.000000       2.534589  
1 1 1 -19 5   20 o 21.686  2.4428 4598.49    1005.26   4598.49    1005.26   0.0000     0.0000    21.686  2.4428 ?       ?      0.000000       2.442834  
1 1 1 -19 5   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 5   22 o 51.307  2.0883 25460.38   2064.85   25460.38   2064.85   0.0000     0.0000    51.307  2.0883 ?       ?      0.000000       2.088309  
1 1 1 -19 5   23 o 67.502  2.6595 44065.72   3460.09   44065.72   3460.09   0.0000     0.0000    67.502  2.6595 ?       ?      0.000000       2.659465  
1 1 1 -19 5   24 o 44.739  2.3672 19381.25   2037.99   19381.25   2037.99   0.0000     0.0000    44.739  2.3672 ?       ?      0.000000       2.367213  
1 1 1 -19 5   25 o 56.973  2.5060 31403.69   2750.56   31403.69   2750.56   0.0000     0.0000    56.973  2.5060 ?       ?      0.000000       2.506017  
1 1 1 -19 6   1  o 104.149 3.3261 104845.50  6681.31   98011.27   9427.47   111741.90  9470.27   100.631 4.8655 107.477 4.5731 -6.846107      6.677268  
1 1 1 -19 6   2  o 204.087 5.4893 402481.09  21615.44  402824.69  30535.48  402136.00  30602.32  204.101 7.7611 203.925 7.7849 0.1757202      10.99268  
1 1 1 -19 6   3  o 98.876  3.2185 94502.16   6137.55   97480.77   8651.89   91484.82   8707.99   100.376 4.4745 97.225  4.6513 3.150620       6.454114  
1 1 1 -19 6   4  o 222.445 6.3994 478194.91  27462.58  483711.91  42514.38  474244.69  35975.38  223.600 9.8698 221.456 8.4272 2.143661       12.97803  
1 1 1 -19 6   5  f 52.462  2.0816 26618.18   2104.81   26388.16   2618.76   27037.92   3537.62   52.211  2.6054 52.801  3.4888 -0.5895157     4.354331  
1 1 1 -19 6   6  o 112.842 3.5491 123074.30  7724.66   124223.00  11099.69  121995.50  10757.01  113.309 5.0854 112.291 4.9727 1.017509       7.112609  
1 1 1 -19 6   7  o 49.942  2.4355 24141.85   2341.94   23868.62   3309.56   24415.89   3314.45   49.596  3.4774 50.167  3.4420 -0.5705643     4.892776  
1 1 1 -19 6   8  f 117.310 3.5769 133005.91  8094.08   134449.50  11446.68  131562.30  11446.84  117.892 5.0393 116.614 5.0951 1.277451       7.166214  
1 1 1 -19 6   9  o 120.070 3.6291 139335.50  8405.58   140070.41  11890.09  138601.20  11884.49  120.331 5.1283 119.697 5.1533 0.6349869      7.270231  
1 1 1 -19 6   10 o 45.850  1.9864 20336.86   1754.72   18716.08   2152.52   23547.56   3029.60   43.952  2.5468 49.279  3.2008 -5.326553      4.090386  
1 1 1 -19 6   11 o 70.366  2.4907 47870.34   3379.27   46647.71   5184.50   48773.47   4455.86   69.396  3.8840 70.996  3.2586 -1.599907      5.069874  
1 1 1 -19 6   12 o 45.683  2.3870 20206.64   2098.61   20206.64   2098.61   0.0000     0.0000    45.683  2.3870 ?       ?      0.000000       2.387024  
1 1 1 -19 6   13 o 106.502 3.3635 109633.60  6909.31   109633.60  6909.31   0.0000     0.0000    106.502 3.3635 ?       ?      0.000000       3.363520  
1 1 1 -19 6   14 o 125.522 3.7465 152274.09  9071.74   152274.09  9071.74   0.0000     0.0000    125.522 3.7465 ?       ?      0.000000       3.746515  
1 1 1 -19 6   15 o 94.724  3.0965 86732.91   5656.83   86732.91   5656.83   0.0000     0.0000    94.724  3.0965 ?       ?      0.000000       3.096471  
1 1 1 -19 6   16 o 88.321  3.0127 75411.46   5131.18   75411.46   5131.18   0.0000     0.0000    88.321  3.0127 ?       ?      0.000000       3.012709  
1 1 1 -19 6   17 o 83.714  2.9303 67753.51   4730.14   67753.51   4730.14   0.0000     0.0000    83.714  2.9303 ?       ?      0.000000       2.930315  
1 1 1 -19 6   18 o 152.722 4.3179 225398.30  12722.33  225398.30  12722.33  0.0000     0.0000    152.722 4.3179 ?       ?      0.000000       4.317886  
1 1 1 -19 6   19 o 83.714  4.1781 67838.63   6733.36   67838.63   6733.36   0.0000     0.0000    83.714  4.1781 ?       ?      0.000000       4.178099  
1 1 1 -19 6   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 6   21 o 59.265  2.5423 33978.22   2902.97   33978.22   2902.97   0.0000     0.0000    59.265  2.5423 ?       ?      0.000000       2.542273  
1 1 1 -19 6   22 o 6.4413  2.4526 275.069    422.487   275.069    422.487   0.0000     0.0000    6.4413  2.4526 ?       ?      0.000000       2.452577  
1 1 1 -19 6   23 o 42.913  2.3525 17835.40   1942.12   17835.40   1942.12   0.0000     0.0000    42.913  2.3525 ?       ?      0.000000       2.352457  
1 1 1 -19 6   24 o 51.458  2.4397 25626.39   2417.61   25626.39   2417.61   0.0000     0.0000    51.458  2.4397 ?       ?      0.000000       2.439719  
1 1 1 -19 6   25 o 18.582  2.4010 3389.85    841.506   3389.85    841.506   0.0000     0.0000    18.582  2.4010 ?       ?      0.000000       2.400969  
1 1 1 -19 7   1  o 132.883 4.0499 170664.20  10380.95  174569.00  14150.88  166114.20  15275.26  134.346 5.4656 131.021 6.0533 3.325104       8.155693  
1 1 1 -19 7   2  o 61.055  2.5838 36060.04   3039.73   32810.08   4281.21   39364.06   4316.67   58.165  3.8327 63.751  3.5198 -5.586147      5.203688  
1 1 1 -19 7   3  o 144.217 4.1470 200997.91  11537.90  205578.70  16286.70  196382.70  16347.59  145.796 5.7959 142.486 5.9540 3.309982       8.309212  
1 1 1 -19 7   4  o 175.741 4.8392 298453.81  16408.40  297534.81  23177.32  299377.31  23232.75  175.403 6.8554 175.947 6.8505 -0.5432892     9.691522  
1 1 1 -19 7   5  o 91.960  3.0885 81750.27   5477.24   85674.19   7732.89   77799.66   7759.15   94.098  4.2664 89.649  4.4960 4.449150       6.198119  
1 1 1 -19 7   6  o 32.043  2.2790 9964.75    1401.12   10705.22   1978.18   9219.32    1984.81   33.149  3.1270 30.711  3.4036 2.437929       4.621930  
1 1 1 -19 7   7  o 42.136  2.3531 17197.16   1907.22   16865.87   2695.76   17529.17   2698.69   41.656  3.3800 42.478  3.3160 -0.8215714     4.734992  
1 1 1 -19 7   8  o 109.428 3.4213 115740.00  7221.38   117243.80  10213.88  114237.00  10211.28  110.085 4.8160 108.659 4.8786 1.426315       6.855220  
1 1 1 -19 7   9  o 79.511  2.7080 61116.45   4152.07   63983.20   5608.90   57640.95   6175.77   81.323  3.5801 77.150  4.1604 4.173004       5.488758  
1 1 1 -19 7   10 o 129.824 3.9366 162896.59  9858.30   180930.20  13469.31  142090.50  14467.66  136.790 5.1077 121.147 6.2045 15.64229       8.036412  
1 1 1 -19 7   11 o 71.664  2.7279 49663.34   3768.47   44631.34   5336.93   54667.14   5321.95   67.863  4.0912 75.153  3.6781 -7.289673      5.501457  
1 1 1 -19 7   12 o 46.270  3.3938 20783.60   3011.49   20783.60   3011.49   0.0000     0.0000    46.270  3.3938 ?       ?      0.000000       3.393809  
1 1 1 -19 7   13 o 180.512 4.9464 314876.59  17227.29  314876.59  17227.29  0.0000     0.0000    180.512 4.9464 ?       ?      0.000000       4.946404  
1 1 1 -19 7   14 o 63.053  2.6082 38455.02   3169.09   38455.02   3169.09   0.0000     0.0000    63.053  2.6082 ?       ?      0.000000       2.608183  
1 1 1 -19 7   15 o 53.234  2.4726 27422.96   2535.00   27422.96   2535.00   0.0000     0.0000    53.234  2.4726 ?       ?      0.000000       2.472564  
1 1 1 -19 7   16 o 105.769 3.3426 108130.80  6819.00   108130.80  6819.00   0.0000     0.0000    105.769 3.3426 ?       ?      0.000000       3.342556  
1 1 1 -19 7   17 o 64.889  2.6251 40724.27   3282.80   40724.27   3282.80   0.0000     0.0000    64.889  2.6251 ?       ?      0.000000       2.625069  
1 1 1 -19 7   18 o 66.827  2.6501 43190.23   3413.30   43190.23   3413.30   0.0000     0.0000    66.827  2.6501 ?       ?      0.000000       2.650054  
1 1 1 -19 7   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 7   20 o 69.499  2.6948 46709.31   3610.00   46709.31   3610.00   0.0000     0.0000    69.499  2.6948 ?       ?      0.000000       2.694793  
1 1 1 -19 7   21 o 49.212  2.4197 23442.01   2292.64   23442.01   2292.64   0.0000     0.0000    49.212  2.4197 ?       ?      0.000000       2.419729  
1 1 1 -19 7   22 f 53.724  2.1302 27913.57   2205.74   27913.57   2205.74   0.0000     0.0000    53.724  2.1302 ?       ?      0.000000       2.130194  
1 1 1 -19 7   23 o 43.729  2.3630 18518.81   1988.16   18518.81   1988.16   0.0000     0.0000    43.729  2.3630 ?       ?      0.000000       2.363008  
1 1 1 -19 7   24 o 68.669  2.6792 45601.83   3546.23   45601.83   3546.23   0.0000     0.0000    68.669  2.6792 ?       ?      0.000000       2.679232  
1 1 1 -19 8   1  o 163.885 4.5840 259546.41  14494.02  250015.70  20491.70  269088.19  20503.58  160.774 6.6139 166.813 6.3763 -6.038925      9.187033  
1 1 1 -19 8   2  o 139.733 4.0517 188696.80  10922.01  169423.20  15428.49  208058.30  15463.69  132.322 6.0536 146.687 5.4683 -14.36467      8.157720  
1 1 1 -19 8   3  o 93.759  3.1266 84978.19   5653.42   86543.50   7974.21   83396.33   8016.23   94.570  4.3781 92.825  4.4850 1.744308       6.267600  
1 1 1 -19 8   4  o 107.721 3.3870 112158.30  7037.26   108691.40  9927.85   115659.30  9976.72   105.984 4.8634 109.341 4.7359 -3.356941      6.788382  
1 1 1 -19 8   5  o 143.708 4.1331 199580.20  11458.68  203088.70  16186.97  196056.00  16223.13  144.909 5.7958 142.369 5.9134 2.540024       8.280088  
1 1 1 -19 8   6  o 166.208 4.6252 266954.41  14831.62  251861.41  20964.93  282076.59  20985.24  161.362 6.7425 170.798 6.3733 -9.435165      9.277937  
1 1 1 -19 8   7  o 28.530  2.2658 7909.16    1238.14   7230.10    1748.79   8591.65    1753.20   27.150  3.4103 29.667  3.1061 -2.516375      4.612782  
1 1 1 -19 8   8  o 46.322  1.9356 20755.49   1727.73   20754.22   2108.19   20758.10   3015.06   46.301  2.3656 46.241  3.4001 0.6011200E-01  4.142044  
1 1 1 -19 8   9  o 61.799  3.6751 37008.20   4366.31   37008.20   4366.31   0.0000     0.0000    61.799  3.6751 ?       ?      0.000000       3.675089  
1 1 1 -19 8   10 o 77.651  2.8283 58300.24   4234.25   59173.88   5999.92   57433.42   5976.42   78.181  3.9870 77.017  4.0322 1.163712       5.670528  
1 1 1 -19 8   11 o 79.033  2.8491 60391.96   4341.41   60267.94   6151.75   60515.02   6127.69   78.899  4.0509 79.062  4.0265 -0.1632385     5.711642  
1 1 1 -19 8   12 o 30.133  2.2585 8816.65    1304.73   6801.79    1854.96   10789.49   1835.52   26.274  3.7630 33.303  2.8823 -7.028448      4.740055  
1 1 1 -19 8   13 o 218.344 5.8168 460669.91  24505.85  460669.91  24505.85  0.0000     0.0000    218.344 5.8168 ?       ?      0.000000       5.816825  
1 1 1 -19 8   14 o 33.553  2.2917 10921.83   1476.08   10921.83   1476.08   0.0000     0.0000    33.553  2.2917 ?       ?      0.000000       2.291696  
1 1 1 -19 8   15 o 36.909  1.8096 13186.05   1285.96   13186.05   1285.96   0.0000     0.0000    36.909  1.8096 ?       ?      0.000000       1.809616  
1 1 1 -19 8   16 o 123.261 3.6966 146838.20  8789.62   146838.20  8789.62   0.0000     0.0000    123.261 3.6966 ?       ?      0.000000       3.696638  
1 1 1 -19 8   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 8   18 o 58.540  2.5343 33152.13   2858.26   33152.13   2858.26   0.0000     0.0000    58.540  2.5343 ?       ?      0.000000       2.534274  
1 1 1 -19 8   19 o 25.807  2.2862 6481.29    1127.62   6481.29    1127.62   0.0000     0.0000    25.807  2.2862 ?       ?      0.000000       2.286179  
1 1 1 -19 8   20 o 69.037  3.8378 46164.30   5096.58   46164.30   5096.58   0.0000     0.0000    69.037  3.8378 ?       ?      0.000000       3.837763  
1 1 1 -19 8   21 o 54.987  2.4915 29256.08   2638.94   29256.08   2638.94   0.0000     0.0000    54.987  2.4915 ?       ?      0.000000       2.491534  
1 1 1 -19 8   22 o 76.963  2.8123 57271.45   4172.99   57271.45   4172.99   0.0000     0.0000    76.963  2.8123 ?       ?      0.000000       2.812348  
1 1 1 -19 8   23 o 62.102  2.5852 37304.32   3093.67   37304.32   3093.67   0.0000     0.0000    62.102  2.5852 ?       ?      0.000000       2.585179  
1 1 1 -19 8   24 o 10.027  2.7453 1001.21    547.065   1001.21    547.065   0.0000     0.0000    10.027  2.7453 ?       ?      0.000000       2.745310  
1 1 1 -19 9   1  o 90.765  3.0812 79641.33   5393.03   75036.73   7626.10   84247.85   7627.69   88.038  4.5003 93.311  4.2440 -5.272507      6.185810  
1 1 1 -19 9   2  o 28.595  2.2709 7945.24    1243.75   10123.24   1757.90   5762.15    1759.95   32.253  2.8516 24.120  3.9122 8.132868       4.841142  
1 1 1 -19 9   3  o 140.209 4.0628 189984.00  10989.46  184130.80  15524.31  195863.09  15558.62  137.967 5.8397 142.309 5.6726 -4.341949      8.141277  
1 1 1 -19 9   4  o 37.057  2.3121 13311.34   1646.36   11772.74   2316.30   14882.27   2340.51   34.741  3.5000 39.134  3.1228 -4.392899      4.690622  
1 1 1 -19 9   5  o 79.892  2.8734 61711.91   4426.13   59389.63   6242.65   64059.42   6276.48   78.316  4.1423 81.351  4.0074 -3.035767      5.763453  
1 1 1 -19 9   6  o 86.411  2.9867 72187.34   4976.68   68558.81   7027.51   75837.79   7048.70   84.150  4.3390 88.526  4.1344 -4.375580      5.993305  
1 1 1 -19 9   7  o 128.446 3.9253 159458.50  9725.49   149311.80  14245.31  168316.80  13310.10  124.208 5.9561 131.923 5.2347 -7.715836      7.929513  
1 1 1 -19 9   8  o 81.877  2.7852 64807.88   4397.59   65810.77   6506.77   63964.60   5966.55   82.454  4.0991 81.301  3.8108 1.153633       5.596812  
1 1 1 -19 9   9  o 114.265 3.5184 126194.30  7754.84   126093.00  10978.99  126295.20  10955.04  114.164 4.9917 114.257 4.9767 -0.9231567E-01 7.048796  
1 1 1 -19 9   10 o 62.391  2.5901 37651.96   3113.99   40996.30   4419.04   34353.18   4388.82   65.063  3.5302 59.523  3.8385 5.540333       5.214958  
1 1 1 -19 9   11 o 79.226  4.0588 60767.27   6189.35   60767.27   6189.35   0.0000     0.0000    79.226  4.0588 ?       ?      0.000000       4.058819  
1 1 1 -19 9   12 o 130.046 3.8329 163445.50  9615.67   174658.59  13617.51  152294.41  13579.78  134.389 5.2571 125.461 5.6190 8.928314       7.694801  
1 1 1 -19 9   13 o 109.143 3.4467 115140.30  7255.85   115140.30  7255.85   0.0000     0.0000    109.143 3.4467 ?       ?      0.000000       3.446722  
1 1 1 -19 9   14 o 109.068 3.4160 114980.40  7186.45   114980.40  7186.45   0.0000     0.0000    109.068 3.4160 ?       ?      0.000000       3.416027  
1 1 1 -19 9   15 o 40.863  2.3449 16176.38   1842.70   16176.38   1842.70   0.0000     0.0000    40.863  2.3449 ?       ?      0.000000       2.344908  
1 1 1 -19 9   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 9   17 o 32.289  2.2633 10116.92   1402.39   10116.92   1402.39   0.0000     0.0000    32.289  2.2633 ?       ?      0.000000       2.263280  
1 1 1 -19 9   18 o 90.434  3.0531 79059.32   5324.54   79059.32   5324.54   0.0000     0.0000    90.434  3.0531 ?       ?      0.000000       3.053139  
1 1 1 -19 9   19 o 93.069  3.1049 83731.50   5572.82   83731.50   5572.82   0.0000     0.0000    93.069  3.1049 ?       ?      0.000000       3.104921  
1 1 1 -19 9   20 o 24.191  1.6611 5677.29    771.320   5677.29    771.320   0.0000     0.0000    24.191  1.6611 ?       ?      0.000000       1.661117  
1 1 1 -19 9   21 o 34.687  2.2985 11669.03   1531.06   11669.03   1531.06   0.0000     0.0000    34.687  2.2985 ?       ?      0.000000       2.298538  
1 1 1 -19 9   22 o 74.959  2.7847 54330.30   4024.16   54330.30   4024.16   0.0000     0.0000    74.959  2.7847 ?       ?      0.000000       2.784703  
1 1 1 -19 9   23 o 18.580  1.9197 3369.09    678.934   3369.09    678.934   0.0000     0.0000    18.580  1.9197 ?       ?      0.000000       1.919726  
1 1 1 -19 10  1  o 45.389  2.3983 19948.82   2094.80   16471.79   2961.42   23430.87   2963.56   41.130  3.7703 49.160  3.1379 -8.030449      4.905256  
1 1 1 -19 10  2  o 50.189  2.4527 24381.18   2370.05   20592.78   3351.33   28171.55   3352.20   46.023  3.8045 53.917  3.2343 -7.893574      4.993495  
1 1 1 -19 10  3  o 138.368 4.0271 185027.50  10749.76  178995.80  15195.06  191071.00  15209.87  136.028 5.7975 140.557 5.6146 -4.528900      8.070629  
1 1 1 -19 10  4  o 54.466  2.4965 28705.54   2619.00   27472.14   3694.40   29951.60   3713.32   53.216  3.6162 55.586  3.4766 -2.369148      5.016336  
1 1 1 -19 10  5  o 68.745  2.4725 45692.79   3277.15   44729.02   4291.94   47040.35   5075.04   67.981  3.2788 69.694  3.7848 -1.712662      5.007552  
1 1 1 -19 10  6  o 59.201  2.5511 33905.12   2909.86   33509.21   4105.60   34304.75   4124.79   58.797  3.6334 59.495  3.6069 -0.6981049     5.119747  
1 1 1 -19 10  7  o 51.276  2.4483 25445.47   2417.40   23856.59   3413.49   27044.13   3423.98   49.576  3.5896 52.814  3.3746 -3.238640      4.926842  
1 1 1 -19 10  8  o 103.172 3.3063 102889.60  6579.27   102042.20  9318.35   103732.00  9290.70   102.691 4.7112 103.542 4.6582 -0.8509521     6.625267  
1 1 1 -19 10  9  o 58.388  2.5415 32981.95   2858.94   33065.46   4050.90   32899.07   4035.45   58.406  3.6090 58.259  3.6044 0.1474190      5.100646  
1 1 1 -19 10  10 o 49.048  2.4175 23286.14   2282.87   25956.32   3244.52   20668.15   3212.65   51.744  3.2635 46.122  3.6362 5.622253       4.885946  
1 1 1 -19 10  11 o 54.199  2.4778 28424.58   2586.61   28514.80   3676.51   28336.16   3639.81   54.227  3.5298 54.058  3.5054 0.1692543      4.974700  
1 1 1 -19 10  12 f 104.451 3.3299 105453.90  6708.37   106365.60  9546.94   104564.70  9428.32   104.848 4.7271 103.956 4.7085 0.8923645      6.672000  
1 1 1 -19 10  13 o 132.693 3.9005 170165.00  9984.43   170165.00  9984.43   0.0000     0.0000    132.693 3.9005 ?       ?      0.000000       3.900474  
1 1 1 -19 10  14 f 12.454  2.5363 1552.40    589.266   1552.40    589.266   0.0000     0.0000    12.454  2.5363 ?       ?      0.000000       2.536340  
1 1 1 -19 10  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 10  16 o 74.648  2.7817 53881.38   4003.11   53881.38   4003.11   0.0000     0.0000    74.648  2.7817 ?       ?      0.000000       2.781695  
1 1 1 -19 10  17 o 37.262  2.2971 13458.24   1645.00   13458.24   1645.00   0.0000     0.0000    37.262  2.2971 ?       ?      0.000000       2.297112  
1 1 1 -19 10  18 o 88.373  4.2885 75589.91   7297.27   75589.91   7297.27   0.0000     0.0000    88.373  4.2885 ?       ?      0.000000       4.288527  
1 1 1 -19 10  19 o 51.481  2.4517 25648.97   2430.46   25648.97   2430.46   0.0000     0.0000    51.481  2.4517 ?       ?      0.000000       2.451686  
1 1 1 -19 10  20 o 36.864  2.3101 13173.47   1636.34   13173.47   1636.34   0.0000     0.0000    36.864  2.3101 ?       ?      0.000000       2.310117  
1 1 1 -19 10  21 o 92.903  3.1013 83434.22   5556.45   83434.22   5556.45   0.0000     0.0000    92.903  3.1013 ?       ?      0.000000       3.101317  
1 1 1 -19 10  22 o 40.814  2.3411 16137.63   1837.48   16137.63   1837.48   0.0000     0.0000    40.814  2.3411 ?       ?      0.000000       2.341063  
1 1 1 -19 10  23 o 109.678 3.4227 116268.80  7240.71   116268.80  7240.71   0.0000     0.0000    109.678 3.4227 ?       ?      0.000000       3.422653  
1 1 1 -19 11  1  o 56.340  3.5894 30774.21   3885.05   30774.21   3885.05   0.0000     0.0000    56.340  3.5894 ?       ?      0.000000       3.589362  
1 1 1 -19 11  2  o 55.617  3.5845 29992.71   3829.52   29992.71   3829.52   0.0000     0.0000    55.617  3.5845 ?       ?      0.000000       3.584470  
1 1 1 -19 11  3  o 71.395  2.5472 49282.18   3506.43   47154.43   4625.71   52156.30   5376.15   69.797  3.4424 73.396  3.8059 -3.599136      5.131743  
1 1 1 -19 11  4  o 215.257 8.1448 448057.19  33797.18  448057.19  33797.18  0.0000     0.0000    215.257 8.1448 ?       ?      0.000000       8.144766  
1 1 1 -19 11  5  o 75.340  2.8039 54884.96   4072.43   58113.45   5755.15   51647.18   5763.43   77.482  3.8583 73.019  4.1036 4.462502       5.632565  
1 1 1 -19 11  6  o 153.697 4.3511 228285.50  12901.91  228628.30  18232.43  227941.70  18259.71  153.751 6.1528 153.519 6.1715 0.2321472      8.714611  
1 1 1 -19 11  7  o 73.444  2.7664 52158.30   3916.77   49033.52   5531.56   55300.30   5546.78   71.145  4.0426 75.581  3.8124 -4.435524      5.556749  
1 1 1 -19 11  8  o 6.6096  2.3120 371.810    363.744   351.193    511.094   392.970    517.794   7.1538  2.7036 7.3416  2.7323 -0.1878238     3.843824  
1 1 1 -19 11  9  o 120.950 3.7429 141391.50  8732.14   135168.59  12689.60  146988.70  12034.63  118.183 5.5756 123.275 5.0659 -5.092102      7.533256  
1 1 1 -19 11  10 o 82.849  2.9237 66361.02   4670.56   68507.51   6623.78   64238.48   6586.71   84.131  4.0890 81.456  4.2013 2.675575       5.862727  
1 1 1 -19 11  11 f 31.969  2.2651 9917.94    1389.39   9426.14    1977.94   10396.96   1952.10   31.064  3.3500 32.664  3.1330 -1.599707      4.586708  
1 1 1 -19 11  12 o 96.549  3.1710 90108.68   5904.49   86553.31   8378.75   93616.02   8321.96   94.565  4.6018 98.366  4.3919 -3.800949      6.361214  
1 1 1 -19 11  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 11  14 o 67.868  2.6874 44546.04   3515.31   44546.04   3515.31   0.0000     0.0000    67.868  2.6874 ?       ?      0.000000       2.687380  
1 1 1 -19 11  15 o 34.828  2.2995 11763.64   1538.00   11763.64   1538.00   0.0000     0.0000    34.828  2.2995 ?       ?      0.000000       2.299522  
1 1 1 -19 11  16 o 108.008 3.3920 112756.10  7066.58   112756.10  7066.58   0.0000     0.0000    108.008 3.3920 ?       ?      0.000000       3.392049  
1 1 1 -19 11  17 o 96.717  3.1712 90420.76   5915.20   90420.76   5915.20   0.0000     0.0000    96.717  3.1712 ?       ?      0.000000       3.171222  
1 1 1 -19 11  18 o 39.591  2.3195 15187.55   1765.70   15187.55   1765.70   0.0000     0.0000    39.591  2.3195 ?       ?      0.000000       2.319496  
1 1 1 -19 11  19 o 26.685  2.2792 6926.38    1163.38   6926.38    1163.38   0.0000     0.0000    26.685  2.2792 ?       ?      0.000000       2.279233  
1 1 1 -19 11  20 o 26.292  2.2795 6724.95    1145.96   6724.95    1145.96   0.0000     0.0000    26.292  2.2795 ?       ?      0.000000       2.279452  
1 1 1 -19 11  21 o 25.208  2.2909 6186.68    1103.08   6186.68    1103.08   0.0000     0.0000    25.208  2.2909 ?       ?      0.000000       2.290859  
1 1 1 -19 11  22 o 76.714  2.8156 56902.38   4164.20   56902.38   4164.20   0.0000     0.0000    76.714  2.8156 ?       ?      0.000000       2.815572  
1 1 1 -19 12  1  o 136.598 4.1278 180335.59  10876.56  165220.91  16039.93  193201.20  14798.51  130.652 6.3763 141.346 5.4314 -10.69440      8.376020  
1 1 1 -19 12  2  o 127.359 3.8000 156764.50  9335.95   157875.91  13206.04  155654.00  13200.02  127.754 5.3646 126.849 5.4007 0.9052811      7.612264  
1 1 1 -19 12  3  f 129.995 3.8565 163317.70  9671.01   160505.91  13683.02  166124.41  13670.72  128.810 5.5133 131.053 5.4132 -2.243332      7.726482  
1 1 1 -19 12  4  f 106.876 3.3866 110406.90  6981.13   113484.60  9877.31   107334.90  9868.32   108.306 4.7337 105.319 4.8650 2.987144       6.787953  
1 1 1 -19 12  5  o 135.120 4.1115 176456.70  10716.24  174786.00  15795.53  177881.30  14586.65  134.402 6.1014 135.612 5.5816 -1.209671      8.269317  
1 1 1 -19 12  6  o 94.533  3.1420 86386.49   5728.08   89033.75   8096.71   83733.98   8104.75   95.923  4.3823 93.012  4.5256 2.911743       6.299668  
1 1 1 -19 12  7  o 83.746  2.8350 67798.96   4578.53   70984.67   6729.82   65053.84   6247.14   85.643  4.0807 81.984  3.9574 3.658218       5.684431  
1 1 1 -19 12  8  o 25.850  2.2513 6501.33    1112.68   6238.79    1570.65   6765.83    1576.52   25.203  3.3067 26.280  3.1703 -1.076992      4.580901  
1 1 1 -19 12  9  o 102.648 3.2902 101847.50  6513.86   106746.50  9214.48   96953.77   9209.49   105.044 4.5531 100.089 4.7783 4.954109       6.600202  
1 1 1 -19 12  10 o 76.710  2.8195 56897.73   4169.78   55802.78   5910.34   57982.82   5883.66   75.912  4.0462 77.390  3.9498 -1.477737      5.654383  
1 1 1 -19 12  11 o 104.340 4.7492 105341.80  9544.59   105341.80  9544.59   0.0000     0.0000    104.340 4.7492 ?       ?      0.000000       4.749156  
1 1 1 -19 12  12 o 20.171  3.3068 4031.93    1243.58   0.0000     0.0000    4031.93    1243.58   ?       ?      20.171  3.3068 0.000000       3.306813  
1 1 1 -19 12  13 o 41.771  2.3558 16901.25   1892.71   16901.25   1892.71   0.0000     0.0000    41.771  2.3558 ?       ?      0.000000       2.355850  
1 1 1 -19 12  14 o 95.662  3.1673 88461.30   5843.34   88461.30   5843.34   0.0000     0.0000    95.662  3.1673 ?       ?      0.000000       3.167318  
1 1 1 -19 12  15 o 47.103  2.4139 21480.53   2188.53   21480.53   2188.53   0.0000     0.0000    47.103  2.4139 ?       ?      0.000000       2.413906  
1 1 1 -19 12  16 o 122.414 3.6852 144828.91  8702.09   144828.91  8702.09   0.0000     0.0000    122.414 3.6852 ?       ?      0.000000       3.685171  
1 1 1 -19 12  17 o 32.586  2.2723 10302.96   1420.97   10302.96   1420.97   0.0000     0.0000    32.586  2.2723 ?       ?      0.000000       2.272256  
1 1 1 -19 12  18 o 14.430  2.4283 2065.84    652.699   2065.84    652.699   0.0000     0.0000    14.430  2.4283 ?       ?      0.000000       2.428292  
1 1 1 -19 12  19 o 37.300  2.3158 13485.92   1659.91   13485.92   1659.91   0.0000     0.0000    37.300  2.3158 ?       ?      0.000000       2.315785  
1 1 1 -19 12  20 o 65.259  2.6372 41190.18   3316.79   41190.18   3316.79   0.0000     0.0000    65.259  2.6372 ?       ?      0.000000       2.637186  
1 1 1 -19 12  21 o 53.167  2.4714 27353.92   2530.64   27353.92   2530.64   0.0000     0.0000    53.167  2.4714 ?       ?      0.000000       2.471437  
1 1 1 -19 13  1  o 37.563  2.3168 13676.60   1672.46   11186.43   2354.64   16212.01   2375.93   33.839  3.6614 40.863  3.0324 -7.023499      4.754037  
1 1 1 -19 13  2  o 40.417  2.3482 15826.71   1824.96   14498.60   2577.76   17161.29   2584.03   38.591  3.4967 42.035  3.2073 -3.444202      4.744886  
1 1 1 -19 13  3  o 78.119  4.0583 59086.27   6101.56   0.0000     0.0000    59086.27   6101.56   ?       ?      78.119  4.0583 0.000000       4.058305  
1 1 1 -19 13  4  o 149.859 4.2804 217029.50  12375.08  220138.09  17510.68  213927.70  17491.36  150.870 6.0221 148.720 6.1031 2.150101       8.573956  
1 1 1 -19 13  5  o 86.267  4.2608 72036.19   7076.62   72036.19   7076.62   0.0000     0.0000    86.267  4.2608 ?       ?      0.000000       4.260848  
1 1 1 -19 13  6  o 95.847  3.1296 88801.30   5785.10   87283.87   8077.10   90399.70   8289.77   94.973  4.4159 96.655  4.4531 -1.682175      6.271348  
1 1 1 -19 13  7  o 10.217  2.5255 1048.18    495.458   890.640    700.101   1206.25    701.269   9.8119  3.2089 11.043  3.1399 -1.231462      4.489583  
1 1 1 -19 13  8  o 68.574  2.2761 45456.82   3010.09   44594.26   4254.45   46321.39   4259.38   67.880  3.2549 69.188  3.1964 -1.307693      4.561976  
1 1 1 -19 13  9  o 33.032  2.2835 10586.47   1447.72   8652.34    2037.83   12557.32   2057.09   29.714  3.6263 35.938  2.9911 -6.223780      4.700666  
1 1 1 -19 13  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 13  11 o 47.111  2.3994 21487.13   2175.86   20708.30   3095.68   22247.56   3058.91   46.178  3.4973 47.884  3.3285 -1.706966      4.828097  
1 1 1 -19 13  12 o 48.716  2.4178 22973.09   2267.62   21135.62   3230.75   24757.31   3183.58   46.645  3.6146 50.529  3.2802 -3.883499      4.881127  
1 1 1 -19 13  13 o 67.790  2.6909 44444.79   3515.86   44444.79   3515.86   0.0000     0.0000    67.790  2.6909 ?       ?      0.000000       2.690894  
1 1 1 -19 13  14 o 36.644  2.3280 13018.53   1638.97   13018.53   1638.97   0.0000     0.0000    36.644  2.3280 ?       ?      0.000000       2.328023  
1 1 1 -19 13  15 o 106.852 3.3822 110357.80  6970.59   110357.80  6970.59   0.0000     0.0000    106.852 3.3822 ?       ?      0.000000       3.382229  
1 1 1 -19 13  16 o 55.907  2.5150 30241.62   2708.45   30241.62   2708.45   0.0000     0.0000    55.907  2.5150 ?       ?      0.000000       2.515018  
1 1 1 -19 13  17 o 66.759  2.6638 43103.15   3427.44   43103.15   3427.44   0.0000     0.0000    66.759  2.6638 ?       ?      0.000000       2.663812  
1 1 1 -19 13  18 o 74.867  2.7913 54198.64   4028.74   54198.64   4028.74   0.0000     0.0000    74.867  2.7913 ?       ?      0.000000       2.791310  
1 1 1 -19 13  19 o 23.030  2.2958 5172.21    1007.48   5172.21    1007.48   0.0000     0.0000    23.030  2.2958 ?       ?      0.000000       2.295811  
1 1 1 -19 13  20 o 61.968  2.5917 37144.41   3094.68   37144.41   3094.68   0.0000     0.0000    61.968  2.5917 ?       ?      0.000000       2.591666  
1 1 1 -19 13  21 o 48.422  2.4187 22697.34   2254.64   22697.34   2254.64   0.0000     0.0000    48.422  2.4187 ?       ?      0.000000       2.418672  
1 1 1 -19 14  1  o 111.131 3.5117 119371.40  7527.19   118263.70  10769.18  120429.50  10525.13  110.553 5.0575 111.570 4.8968 -1.016968      7.039613  
1 1 1 -19 14  2  o 89.684  3.0612 77756.91   5294.28   82944.99   7475.18   72535.23   7499.35   92.587  4.1915 86.554  4.5020 6.032974       6.151120  
1 1 1 -19 14  3  o 87.574  3.0264 74142.77   5110.62   79420.80   7226.30   68861.20   7228.72   90.597  4.1412 84.330  4.4544 6.266983       6.082040  
1 1 1 -19 14  4  o 17.211  1.6177 2885.61    531.395   2813.52    611.427   3108.17    1074.34   16.964  1.8989 17.660  3.2705 -0.6960449     3.781825  
1 1 1 -19 14  5  o 117.162 3.5952 132672.00  8124.98   129269.40  11501.86  136061.30  11479.08  115.589 5.1656 118.598 5.0232 -3.009705      7.205312  
1 1 1 -19 14  6  o 55.621  2.5220 29934.06   2701.92   30058.63   3831.09   29810.78   3811.16   55.679  3.5819 55.448  3.5782 0.2307434      5.062987  
1 1 1 -19 14  7  o 13.169  2.4302 1728.03    595.268   1868.48    835.200   1583.03    848.633   13.637  3.2227 12.597  3.4069 1.040314       4.689643  
1 1 1 -19 14  8  o 126.951 5.7278 155939.20  14006.72  155939.20  14006.72  0.0000     0.0000    126.951 5.7278 ?       ?      0.000000       5.727837  
1 1 1 -19 14  9  o 50.912  3.4815 25146.12   3402.47   0.0000     0.0000    25146.12   3402.47   ?       ?      50.912  3.4815 0.000000       3.481472  
1 1 1 -19 14  10 o 67.135  2.6676 43590.22   3451.74   41130.08   4889.80   46033.73   4873.24   65.148  3.9044 68.948  3.6731 -3.800133      5.360628  
1 1 1 -19 14  11 o 128.204 3.9117 158857.59  9673.69   144783.41  14195.33  171061.00  13218.21  122.302 6.0287 132.999 5.1560 -10.69764      7.932846  
1 1 1 -19 14  12 o 74.547  2.7826 53736.55   3999.04   47541.61   5680.50   59823.58   5630.81   70.041  4.2191 78.623  3.7190 -8.582542      5.624228  
1 1 1 -19 14  13 o 74.917  2.8037 54271.54   4049.27   54271.54   4049.27   0.0000     0.0000    74.917  2.8037 ?       ?      0.000000       2.803704  
1 1 1 -19 14  14 o 70.530  2.7367 48106.83   3720.61   48106.83   3720.61   0.0000     0.0000    70.530  2.7367 ?       ?      0.000000       2.736732  
1 1 1 -19 14  15 o 74.435  2.7988 53575.27   4016.13   53575.27   4016.13   0.0000     0.0000    74.435  2.7988 ?       ?      0.000000       2.798831  
1 1 1 -19 14  16 o 50.225  2.4484 24416.03   2367.66   24416.03   2367.66   0.0000     0.0000    50.225  2.4484 ?       ?      0.000000       2.448372  
1 1 1 -19 14  17 o 64.976  2.6432 40834.52   3309.78   40834.52   3309.78   0.0000     0.0000    64.976  2.6432 ?       ?      0.000000       2.643155  
1 1 1 -19 14  18 o 122.613 3.6927 145300.80  8733.96   145300.80  8733.96   0.0000     0.0000    122.613 3.6927 ?       ?      0.000000       3.692659  
1 1 1 -19 14  19 o 39.712  2.3400 15280.88   1786.62   15280.88   1786.62   0.0000     0.0000    39.712  2.3400 ?       ?      0.000000       2.339966  
1 1 1 -19 14  20 o 15.555  2.4409 2392.96    709.127   2392.96    709.127   0.0000     0.0000    15.555  2.4409 ?       ?      0.000000       2.440862  
1 1 1 -19 15  1  o 113.860 3.5265 125303.00  7745.00   140411.09  10927.75  110054.00  10978.61  120.495 4.7051 106.625 5.3487 13.87070       7.123655  
1 1 1 -19 15  2  o 52.681  2.4806 26857.31   2516.57   29911.48   3545.83   23757.45   3572.26   55.558  3.3199 49.459  3.7684 6.099056       5.022196  
1 1 1 -19 15  3  o 14.289  2.3901 2025.19    636.286   2382.19    896.072   1662.13    903.664   15.430  3.1145 12.916  3.5251 2.514277       4.703923  
1 1 1 -19 15  4  o 21.161  1.5208 4346.14    617.328   4260.50    1284.94   4371.83    703.884   20.747  3.3188 21.207  1.7338 -0.4605389     3.744415  
1 1 1 -19 15  5  o 75.545  2.8241 55184.07   4112.92   54842.20   5822.80   55524.48   5810.30   75.256  4.0211 75.725  3.9871 -0.4697876     5.662717  
1 1 1 -19 15  6  o 7.9865  2.4838 610.895    423.638   738.372    555.149   433.162    655.509   8.8741  2.8541 8.0444  3.0569 0.8296757      4.182105  
1 1 1 -19 15  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 15  8  o 131.897 3.8920 168131.91  9902.99   170777.59  14025.60  165501.70  13984.39  132.876 5.4774 130.801 5.5487 2.075150       7.796807  
1 1 1 -19 15  9  o 103.112 3.3076 102769.00  6577.93   102203.80  9317.53   103330.70  9287.73   102.773 4.7070 103.341 4.6658 -0.5680923     6.627678  
1 1 1 -19 15  10 o 116.939 3.5739 132166.30  8061.46   133986.80  11421.58  130359.10  11379.80  117.688 5.0370 116.079 5.0887 1.609367       7.160020  
1 1 1 -19 15  11 o 91.694  3.0801 81278.04   5446.53   79227.23   7726.59   83303.52   7678.75   90.472  4.4358 92.783  4.2971 -2.310226      6.175842  
1 1 1 -19 15  12 o 46.666  2.3866 21083.16   2143.71   22969.23   3051.77   19245.97   3011.96   48.663  3.2662 44.505  3.5334 4.158146       4.811759  
1 1 1 -19 15  13 o 95.490  3.1215 88141.69   5748.73   88141.69   5748.73   0.0000     0.0000    95.490  3.1215 ?       ?      0.000000       3.121530  
1 1 1 -19 15  14 o 60.768  2.5909 35721.91   3033.63   35721.91   3033.63   0.0000     0.0000    60.768  2.5909 ?       ?      0.000000       2.590941  
1 1 1 -19 15  15 o 56.348  2.5298 30721.18   2745.94   30721.18   2745.94   0.0000     0.0000    56.348  2.5298 ?       ?      0.000000       2.529817  
1 1 1 -19 15  16 o 57.489  2.5384 31975.89   2811.32   31975.89   2811.32   0.0000     0.0000    57.489  2.5384 ?       ?      0.000000       2.538426  
1 1 1 -19 15  17 o 40.154  2.3400 15622.04   1806.75   15622.04   1806.75   0.0000     0.0000    40.154  2.3400 ?       ?      0.000000       2.340025  
1 1 1 -19 15  18 o 87.073  3.0066 73296.02   5048.10   73296.02   5048.10   0.0000     0.0000    87.073  3.0066 ?       ?      0.000000       3.006550  
1 1 1 -19 15  19 o 7.4630  2.4802 507.525    417.635   507.525    417.635   0.0000     0.0000    7.4630  2.4802 ?       ?      0.000000       2.480175  
1 1 1 -19 16  1  o 15.168  1.8564 2254.73    532.463   1663.06    617.851   3962.52    1049.70   12.896  2.5711 20.066  2.7836 -7.170324      3.789355  
1 1 1 -19 16  2  o 56.166  2.5285 30523.43   2735.57   34803.65   3852.98   26172.72   3884.58   59.943  3.3416 51.916  3.9031 8.027107       5.138093  
1 1 1 -19 16  3  o 37.612  1.6826 13687.26   1219.10   14633.91   1435.84   11242.37   2307.50   38.882  1.9181 33.934  3.5747 4.948544       4.056828  
1 1 1 -19 16  4  o 39.516  2.3518 15131.74   1786.66   15370.28   2505.28   14884.87   2548.71   39.761  3.2921 39.114  3.4081 0.6471901      4.738494  
1 1 1 -19 16  5  o 28.901  1.9173 8100.68    1064.05   8100.68    1064.05   0.0000     0.0000    28.901  1.9173 ?       ?      0.000000       1.917282  
1 1 1 -19 16  6  o 73.683  3.9588 52576.32   5612.61   0.0000     0.0000    52576.32   5612.61   ?       ?      73.683  3.9588 0.000000       3.958799  
1 1 1 -19 16  7  o 123.109 3.7154 146477.91  8823.22   146151.50  12503.44  146801.80  12452.55  122.914 5.2797 123.189 5.2463 -0.2750854     7.443058  
1 1 1 -19 16  8  o 39.417  1.8126 15034.54   1376.11   14923.46   1644.55   15293.95   2513.20   39.252  2.1780 39.660  3.3115 -0.4073715     3.963541  
1 1 1 -19 16  9  o 115.846 3.5599 129709.80  7954.98   138228.00  11281.52  121286.00  11218.83  119.546 4.8969 111.953 5.2032 7.592384       7.145153  
1 1 1 -19 16  10 o 32.586  2.2890 10303.56   1431.31   13121.16   2042.82   7586.52    2006.04   36.748  2.9020 27.766  3.8440 8.982002       4.816473  
1 1 1 -19 16  11 o 102.712 3.2858 101974.00  6509.35   110515.00  9245.60   93579.29   9166.12   106.888 4.4890 98.325  4.8421 8.562752       6.602745  
1 1 1 -19 16  12 f 75.357  2.7973 54909.48   4063.86   49817.43   5778.64   59892.11   5716.21   71.705  4.1912 78.666  3.7736 -6.960648      5.639766  
1 1 1 -19 16  13 o 47.291  2.4219 21652.06   2204.58   21652.06   2204.58   0.0000     0.0000    47.291  2.4219 ?       ?      0.000000       2.421942  
1 1 1 -19 16  14 o 94.948  3.1571 87146.80   5780.98   87146.80   5780.98   0.0000     0.0000    94.948  3.1571 ?       ?      0.000000       3.157111  
1 1 1 -19 16  15 o 56.516  2.5328 30904.19   2757.35   30904.19   2757.35   0.0000     0.0000    56.516  2.5328 ?       ?      0.000000       2.532755  
1 1 1 -19 16  16 o 79.904  2.8799 61729.94   4436.73   61729.94   4436.73   0.0000     0.0000    79.904  2.8799 ?       ?      0.000000       2.879908  
1 1 1 -19 16  17 o 12.333  2.5226 1522.80    580.562   1522.80    580.562   0.0000     0.0000    12.333  2.5226 ?       ?      0.000000       2.522597  
1 1 1 -19 16  18 o 53.988  2.4990 28204.86   2598.42   28204.86   2598.42   0.0000     0.0000    53.988  2.4990 ?       ?      0.000000       2.498974  
1 1 1 -19 17  1  o 80.814  2.9077 63143.84   4530.56   67627.38   6379.57   58581.84   6435.14   83.594  3.9630 77.771  4.3013 5.822639       5.848685  
1 1 1 -19 17  2  o 36.300  2.3157 12775.33   1614.93   14820.87   2272.08   10686.83   2295.81   39.060  3.0359 33.066  3.6562 5.993374       4.752286  
1 1 1 -19 17  3  o 84.083  4.1860 68437.68   6775.99   68437.68   6775.99   0.0000     0.0000    84.083  4.1860 ?       ?      0.000000       4.186015  
1 1 1 -19 17  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 17  5  o 27.365  1.3633 7248.77    718.215   7191.43    993.758   7311.47    1039.18   27.224  1.9021 27.446  1.9737 -0.2223148     2.741124  
1 1 1 -19 17  6  o 49.374  2.4535 23597.57   2332.11   22185.04   3294.72   25015.92   3301.49   47.797  3.5957 50.786  3.3855 -2.988708      4.938660  
1 1 1 -19 17  7  o 37.967  2.3454 13972.08   1711.30   13227.54   2424.62   14711.15   2415.68   36.851  3.4470 38.897  3.2454 -2.046192      4.734341  
1 1 1 -19 17  8  o 92.522  3.1194 82752.87   5565.74   78531.71   7895.56   86922.21   7846.95   90.068  4.5540 94.781  4.2982 -4.713066      6.262070  
1 1 1 -19 17  9  o 56.194  2.5359 30553.44   2744.93   27964.82   3905.99   33079.22   3858.28   53.682  3.7921 58.429  3.4344 -4.747471      5.116180  
1 1 1 -19 17  10 o 48.659  2.4421 22920.13   2287.53   20683.81   3258.08   25094.31   3212.51   46.135  3.6875 50.872  3.2875 -4.737255      4.940132  
1 1 1 -19 17  11 o 131.394 3.8688 166849.80  9806.38   175618.20  13929.09  158232.91  13808.33  134.754 5.3632 127.889 5.6045 6.865211       7.757164  
1 1 1 -19 17  12 o 51.900  2.4508 26068.10   2449.55   31320.30   3503.16   21043.31   3426.48   56.862  3.2031 46.524  3.8480 10.33844       5.006697  
1 1 1 -19 17  13 o 63.599  2.6390 39123.81   3234.24   39123.81   3234.24   0.0000     0.0000    63.599  2.6390 ?       ?      0.000000       2.639005  
1 1 1 -19 17  14 o 126.634 3.7865 154983.59  9249.79   154983.59  9249.79   0.0000     0.0000    126.634 3.7865 ?       ?      0.000000       3.786528  
1 1 1 -19 17  15 o 44.286  2.3954 18993.70   2041.05   18993.70   2041.05   0.0000     0.0000    44.286  2.3954 ?       ?      0.000000       2.395367  
1 1 1 -19 17  16 o 64.664  2.6373 40442.95   3286.59   40442.95   3286.59   0.0000     0.0000    64.664  2.6373 ?       ?      0.000000       2.637349  
1 1 1 -19 17  17 o 35.393  2.3190 12147.85   1576.33   12147.85   1576.33   0.0000     0.0000    35.393  2.3190 ?       ?      0.000000       2.318981  
1 1 1 -19 18  1  o 37.438  1.8757 13567.92   1351.79   15536.96   2400.93   12654.02   1635.69   39.990  3.1338 36.124  2.3575 3.866570       3.921597  
1 1 1 -19 18  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -19 18  3  o 55.420  3.6166 29784.19   3849.69   0.0000     0.0000    29784.19   3849.69   ?       ?      55.420  3.6166 0.000000       3.616633  
1 1 1 -19 18  4  o 68.283  2.7052 45092.91   3560.33   42330.84   5007.15   47917.44   5063.45   66.093  3.9408 70.345  3.7406 -4.251709      5.433414  
1 1 1 -19 18  5  o 11.000  2.2311 1210.82    457.703   1061.46    583.207   1450.33    738.533   10.327  2.8374 12.036  3.1436 -1.709449      4.234731  
1 1 1 -19 18  6  o 22.253  2.3188 4833.38    981.904   4517.49    1376.64   5160.52    1400.93   21.358  3.4555 22.888  3.2616 -1.530100      4.751686  
1 1 1 -19 18  7  o 132.425 3.9037 169479.80  9972.44   169134.41  14105.82  169825.09  14100.50  132.232 5.5360 132.503 5.5225 -0.2707672     7.819514  
1 1 1 -19 18  8  o 122.839 3.7044 145836.30  8777.83   149935.50  12429.25  141757.59  12398.26  124.502 5.1807 121.047 5.3166 3.454880       7.423359  
1 1 1 -19 18  9  o 41.224  2.3603 16463.18   1871.23   17851.98   2662.80   15108.25   2630.14   42.875  3.2399 39.401  3.4927 3.474247       4.763992  
1 1 1 -19 18  10 o 64.415  2.6379 40133.44   3274.56   42597.78   4667.37   37744.57   4595.34   66.318  3.6584 62.404  3.8316 3.914673       5.297642  
1 1 1 -19 18  11 o 74.481  2.7838 53641.34   3997.21   61011.47   5704.33   46531.08   5602.86   79.401  3.7305 69.290  4.2069 10.11086       5.622643  
1 1 1 -19 18  12 o 111.623 3.4697 120427.10  7470.46   120530.30  10630.44  120326.30  10500.41  111.615 4.9440 111.523 4.8873 0.9218597E-01  6.951887  
1 1 1 -19 18  13 o 20.053  2.3828 3937.66    904.734   3937.66    904.734   0.0000     0.0000    20.053  2.3828 ?       ?      0.000000       2.382760  
1 1 1 -19 18  14 o 49.550  2.4664 23766.61   2352.76   23766.61   2352.76   0.0000     0.0000    49.550  2.4664 ?       ?      0.000000       2.466431  
1 1 1 -19 18  15 o 86.703  3.0118 72675.32   5035.41   72675.32   5035.41   0.0000     0.0000    86.703  3.0118 ?       ?      0.000000       3.011849  
1 1 1 -19 19  1  o 26.617  3.4482 6955.52    1730.88   0.0000     0.0000    6955.52    1730.88   ?       ?      26.617  3.4482 0.000000       3.448247  
1 1 1 -19 19  2  o 53.640  2.1744 27828.73   2247.77   25932.75   2804.93   31231.56   3757.73   51.747  2.8174 56.767  3.4439 -5.020851      4.449491  
1 1 1 -19 19  3  o 39.933  2.3724 15452.55   1821.36   15732.54   2555.74   15163.59   2596.34   40.228  3.3192 39.478  3.4397 0.7494507      4.780080  
1 1 1 -19 19  4  o 55.794  2.5332 30121.48   2722.43   27670.26   3826.45   32634.23   3874.18   53.401  3.7339 58.031  3.4728 -4.630268      5.099259  
1 1 1 -19 19  5  o 73.396  2.7870 52091.93   3943.17   52310.65   5552.15   51869.32   5601.15   73.498  3.9258 73.184  3.9780 0.3144073      5.589011  
1 1 1 -19 19  6  o 49.383  2.0364 23588.28   1937.89   22931.72   2383.19   24869.71   3329.42   48.666  2.5446 50.634  3.4250 -1.968231      4.266769  
1 1 1 -19 19  7  o 27.661  2.2858 7438.36    1210.16   7445.10    1705.46   7431.52    1717.44   27.575  3.2659 27.546  3.2937 0.2879906E-01  4.638350  
1 1 1 -19 19  8  o 30.836  2.2871 9232.07    1352.30   10967.43   1913.89   7501.93    1911.01   33.569  2.9832 27.631  3.6721 5.938580       4.731165  
1 1 1 -19 19  9  o 95.195  3.1573 87599.76   5796.41   85576.35   8210.84   89609.91   8183.93   94.031  4.5349 96.232  4.4154 -2.201126      6.329381  
1 1 1 -19 19  10 o 64.954  2.6372 40805.65   3301.15   45926.67   4697.57   35809.32   4640.02   68.875  3.5436 60.767  3.9757 8.107109       5.325719  
1 1 1 -19 19  11 o 48.049  2.4138 22348.96   2232.64   21628.01   3192.05   23039.45   3123.90   47.195  3.5277 48.733  3.3395 -1.537239      4.857687  
1 1 1 -19 19  12 o 132.384 3.8933 169374.00  9942.86   168803.00  14127.75  169934.30  13995.83  132.101 5.5501 132.547 5.4794 -0.4456177     7.799260  
1 1 1 -19 19  13 o 120.106 5.1897 139552.59  12008.97  139552.59  12008.97  0.0000     0.0000    120.106 5.1897 ?       ?      0.000000       5.189652  
1 1 1 -19 19  14 o 94.743  3.1698 86771.88   5791.65   86771.88   5791.65   0.0000     0.0000    94.743  3.1698 ?       ?      0.000000       3.169844  
1 1 1 -19 20  1  o 53.756  2.1587 27947.81   2236.48   28688.96   3656.65   27504.87   2826.86   54.395  3.4995 53.300  2.7557 1.095448       4.454219  
1 1 1 -19 20  2  o 35.914  2.3518 12508.08   1622.18   13948.61   2266.66   10995.60   2322.57   37.878  3.1264 33.548  3.6433 4.330597       4.800855  
1 1 1 -19 20  3  o 43.362  2.4001 18211.43   2002.03   18236.38   2807.44   18185.62   2855.78   43.326  3.3821 43.260  3.4467 0.6582642E-01  4.828914  
1 1 1 -19 20  4  o 37.510  2.3505 13639.41   1694.12   13628.60   2379.28   13650.53   2412.78   37.421  3.3270 37.447  3.3724 -0.2625656E-01 4.737268  
1 1 1 -19 20  5  o 50.247  2.4670 24437.71   2386.63   24758.79   3358.39   24110.12   3392.28   50.518  3.4633 49.843  3.5474 0.6752281      4.957650  
1 1 1 -19 20  6  o 61.208  2.6002 36241.00   3066.63   35314.60   4323.49   37178.96   4350.37   60.360  3.7272 61.943  3.6529 -1.583149      5.218729  
1 1 1 -19 20  7  f 90.901  3.0803 79880.32   5399.67   81290.33   7628.06   78464.23   7644.53   91.651  4.3219 90.036  4.4099 1.615105       6.174609  
1 1 1 -19 20  8  o 58.423  2.5508 33021.46   2871.05   32755.92   4056.56   33287.96   4064.01   58.130  3.6317 58.603  3.6084 -0.4734573     5.119514  
1 1 1 -19 20  9  o 40.710  2.3422 16056.13   1833.69   18778.74   2599.47   13359.46   2587.05   43.992  3.0792 37.015  3.6673 6.977211       4.788541  
1 1 1 -19 20  10 o 12.518  2.5581 1568.60    597.510   1621.26    826.330   1510.90    865.010   12.726  3.3259 12.348  3.4793 0.3781319      4.813228  
1 1 1 -19 20  11 o 33.608  2.2875 10957.12   1475.85   9761.65    2096.40   12131.74   2078.05   31.603  3.4932 35.312  3.0780 -3.708878      4.655776  
1 1 1 -19 20  12 f 47.239  3.4357 21661.27   3112.90   21661.27   3112.90   0.0000     0.0000    47.239  3.4357 ?       ?      0.000000       3.435719  
1 1 1 -19 20  13 o 18.694  2.4235 3430.95    854.362   3430.95    854.362   0.0000     0.0000    18.694  2.4235 ?       ?      0.000000       2.423548  
1 1 1 -19 21  1  o 25.512  2.3707 6339.26    1154.66   5852.67    1602.42   6864.76    1665.25   24.370  3.5055 26.454  3.3334 -2.084061      4.837335  
1 1 1 -19 21  2  o 37.106  1.8727 13329.18   1337.62   12102.85   1583.19   16388.32   2500.50   35.326  2.3337 41.074  3.1770 -5.748169      3.941983  
1 1 1 -19 21  3  o 20.912  2.3894 4277.72    947.677   3831.37    1315.63   4759.06    1366.23   19.610  3.6068 21.953  3.3267 -2.342529      4.906754  
1 1 1 -19 21  4  o 38.383  2.3541 14278.98   1736.57   13667.33   2436.07   14910.95   2476.20   37.468  3.4038 39.157  3.3053 -1.689438      4.744585  
1 1 1 -19 21  5  o 48.333  2.4455 22614.68   2275.25   23688.77   3198.73   21514.75   3236.99   49.415  3.3721 47.066  3.5883 2.349152       4.924089  
1 1 1 -19 21  6  o 47.830  2.4345 22147.62   2241.35   23178.32   3157.91   21101.32   3181.73   48.878  3.3660 46.611  3.5616 2.266777       4.900508  
1 1 1 -19 21  7  f 91.269  3.0889 80527.80   5436.72   84835.09   7679.01   76198.75   7698.40   93.635  4.2577 88.718  4.5080 4.916763       6.200794  
1 1 1 -19 21  8  o 41.459  2.3561 16650.74   1878.67   16052.29   2656.92   17249.11   2656.75   40.629  3.4179 42.137  3.2909 -1.507820      4.744652  
1 1 1 -19 21  9  o 7.0687  2.3945 445.656    389.129   162.904    547.234   734.857    553.440   6.6758  2.7125 8.8551  2.8498 -2.179232      3.934346  
1 1 1 -19 21  10 o 33.134  2.2592 10650.14   1437.01   11493.38   2035.69   9812.61    2028.79   34.361  3.1011 31.700  3.3653 2.660774       4.576266  
1 1 1 -19 21  11 o 23.268  2.3260 5279.92    1031.20   4920.61    1471.55   5626.60    1445.47   22.301  3.5346 23.926  3.2092 -1.624874      4.774144  
1 1 1 -19 22  1  o 67.695  2.7138 44321.42   3540.65   43433.00   4965.97   45239.99   5049.54   66.956  3.8568 68.340  3.8415 -1.384018      5.443498  
1 1 1 -19 22  2  o 48.306  2.4624 22590.95   2289.61   23422.98   3202.84   21721.36   3274.32   49.134  3.3963 47.291  3.6125 1.843281       4.958317  
1 1 1 -19 22  3  o 100.401 3.2716 97440.02   6334.93   100183.50  8909.61   94634.87   9009.10   101.757 4.5453 98.885  4.7313 2.872566       6.560883  
1 1 1 -19 22  4  o 65.772  2.6719 41840.16   3386.78   39950.51   4754.36   43786.95   4825.70   64.207  3.8520 67.236  3.7311 -3.029633      5.362691  
1 1 1 -19 22  5  o 44.522  2.4110 19196.79   2065.26   19630.02   2891.13   18745.37   2951.24   44.963  3.3537 43.920  3.5086 1.042713       4.853598  
1 1 1 -19 22  6  o 78.282  2.8626 59252.43   4320.44   60196.13   6088.77   58295.45   6131.51   78.854  4.0115 77.591  4.1065 1.263123       5.740715  
1 1 1 -19 22  7  o 60.140  2.5774 34988.63   2986.53   34578.81   4215.89   35401.47   4231.35   59.729  3.6726 60.440  3.6420 -0.7108345     5.172312  
1 1 1 -19 22  8  o 29.537  2.2830 8474.68    1292.18   8482.23    1832.85   8467.22    1822.04   29.457  3.2773 29.432  3.2602 0.2449799E-01  4.622730  
1 1 1 -19 22  9  o 24.665  2.3257 5926.76    1094.76   4949.43    1531.28   6948.58    1565.74   22.347  3.6758 26.646  3.1006 -4.298500      4.808865  
1 1 1 -19 22  10 o 36.592  2.3145 12981.27   1627.19   15719.70   2311.24   10289.94   2291.28   40.237  2.9959 32.431  3.7260 7.805676       4.781027  
1 1 1 -19 23  1  o 66.620  2.7051 42926.80   3473.13   45014.51   4874.33   40773.75   4950.03   68.176  3.7162 64.860  3.9709 3.315933       5.438562  
1 1 1 -19 23  2  o 20.043  2.4943 3938.88    944.619   3668.09    1329.67   4214.81    1342.21   19.163  3.7272 20.607  3.4975 -1.444660      5.111257  
1 1 1 -19 23  3  o 64.162  2.6583 39819.46   3286.73   39638.68   4617.76   40005.07   4679.13   63.961  3.7549 64.255  3.7876 -0.2940254     5.333419  
1 1 1 -19 23  4  o 85.550  3.0009 70756.90   4950.24   75631.79   6964.61   65779.63   7037.35   88.407  4.0903 82.417  4.4378 5.990204       6.035293  
1 1 1 -19 23  5  o 40.740  2.3688 16080.44   1855.68   16894.45   2608.38   15246.23   2640.56   41.701  3.2649 39.582  3.4901 2.118687       4.779134  
1 1 1 -19 23  6  f 59.885  2.5812 34692.77   2978.18   39456.90   4198.12   29866.13   4225.57   63.832  3.4180 55.473  3.9706 8.359428       5.239127  
1 1 1 -19 23  7  o 11.711  2.7613 1377.85    614.277   1524.62    818.777   1188.87    929.077   12.363  3.3476 11.326  3.6962 1.037559       4.986813  
1 1 1 -19 23  8  o 58.139  2.5625 32701.74   2870.00   30061.56   4035.51   35403.72   4082.48   55.668  3.7760 60.450  3.5122 -4.781063      5.156925  
1 1 1 -19 24  1  o 94.605  3.1699 86519.70   5783.38   88117.12   8127.10   84880.88   8231.79   95.426  4.4220 93.646  4.5655 1.779442       6.355949  
1 1 1 -19 24  2  o 59.912  2.6106 34725.63   3013.27   36522.25   4227.58   32870.33   4296.07   61.396  3.5811 58.218  3.8425 3.178055       5.252528  
1 1 1 -19 24  3  o 28.650  2.3626 7979.69    1295.58   9409.96    1833.03   6551.92    1831.43   31.063  3.0968 25.773  3.7928 5.289785       4.896472  
1 1 1 -19 24  4  o 48.562  2.4647 22830.38   2303.90   23983.93   3243.33   21655.42   3273.28   49.722  3.3981 47.219  3.6171 2.503410       4.962878  
1 1 1 -19 24  5  o 15.479  2.5741 2375.83    742.471   2579.32    1087.33   2198.07    1016.29   16.027  3.6010 14.793  3.5934 1.234129       5.087265  
1 1 1 -19 25  1  o 32.627  2.3818 10334.03   1490.44   10148.51   2088.80   10526.46   2127.34   32.240  3.4063 32.841  3.4035 -0.6017227     4.815231  
1 1 1 -19 25  2  o 49.982  2.4960 24183.33   2401.66   24342.39   3354.52   24016.06   3440.02   50.088  3.4898 49.741  3.6056 0.3467636      5.017839  
1 1 1 -18 -14 8  o 10.999  3.4554 1151.99    817.717   1151.99    817.717   0.0000     0.0000    10.999  3.4554 ?       ?      0.000000       3.455376  
1 1 1 -18 -14 9  f 12.550  3.3142 1575.32    815.012   1575.32    815.012   0.0000     0.0000    12.550  3.3142 ?       ?      0.000000       3.314204  
1 1 1 -18 -14 10 o 11.587  3.2635 1330.68    761.239   1330.68    761.239   0.0000     0.0000    11.587  3.2635 ?       ?      0.000000       3.263549  
1 1 1 -18 -14 11 o 13.220  3.2595 1755.00    826.844   1755.00    826.844   0.0000     0.0000    13.220  3.2595 ?       ?      0.000000       3.259489  
1 1 1 -18 -14 12 o 7.0905  2.8876 176.405    621.836   176.405    621.836   0.0000     0.0000    7.0905  2.8876 ?       ?      0.000000       2.887572  
1 1 1 -18 -14 13 o 6.5127  2.8488 -163.3927  680.815   -163.3927  680.815   0.0000     0.0000    6.5127  2.8488 ?       ?      0.000000       2.848773  
1 1 1 -18 -14 14 o 14.673  3.2383 2160.83    892.973   2160.83    892.973   0.0000     0.0000    14.673  3.2383 ?       ?      0.000000       3.238257  
1 1 1 -18 -14 15 o 20.599  2.8304 4174.22    1096.20   4174.22    1096.20   0.0000     0.0000    20.599  2.8304 ?       ?      0.000000       2.830359  
1 1 1 -18 -14 16 o 8.2168  3.2373 358.909    755.253   358.909    755.253   0.0000     0.0000    8.2168  3.2373 ?       ?      0.000000       3.237295  
1 1 1 -18 -14 17 o 11.474  3.6599 1241.55    914.278   1241.55    914.278   0.0000     0.0000    11.474  3.6599 ?       ?      0.000000       3.659878  
1 1 1 -18 -14 18 o 12.696  3.2314 1616.38    794.172   1616.38    794.172   0.0000     0.0000    12.696  3.2314 ?       ?      0.000000       3.231430  
1 1 1 -18 -14 19 o 24.400  2.6820 5818.45    1243.01   5818.45    1243.01   0.0000     0.0000    24.400  2.6820 ?       ?      0.000000       2.682009  
1 1 1 -18 -13 5  o 28.976  2.4817 8166.98    1375.36   8166.98    1375.36   0.0000     0.0000    28.976  2.4817 ?       ?      0.000000       2.481656  
1 1 1 -18 -13 6  o 22.310  2.7253 4877.91    1149.87   4877.91    1149.87   0.0000     0.0000    22.310  2.7253 ?       ?      0.000000       2.725302  
1 1 1 -18 -13 7  o 30.540  2.4761 9065.44    1447.88   9065.44    1447.88   0.0000     0.0000    30.540  2.4761 ?       ?      0.000000       2.476095  
1 1 1 -18 -13 8  o 25.154  2.5425 6171.94    1218.16   6171.94    1218.16   0.0000     0.0000    25.154  2.5425 ?       ?      0.000000       2.542540  
1 1 1 -18 -13 9  o 43.812  2.4881 18594.70   2096.54   18594.70   2096.54   0.0000     0.0000    43.812  2.4881 ?       ?      0.000000       2.488099  
1 1 1 -18 -13 10 o 21.715  2.6405 4620.69    1084.60   4620.69    1084.60   0.0000     0.0000    21.715  2.6405 ?       ?      0.000000       2.640466  
1 1 1 -18 -13 11 o 16.805  2.9220 2806.05    913.889   2806.05    913.889   0.0000     0.0000    16.805  2.9220 ?       ?      0.000000       2.922016  
1 1 1 -18 -13 12 o 19.098  2.7639 3595.05    989.776   3595.05    989.776   0.0000     0.0000    19.098  2.7639 ?       ?      0.000000       2.763902  
1 1 1 -18 -13 13 o 47.365  3.5460 21784.22   3220.09   21784.22   3220.09   0.0000     0.0000    47.365  3.5460 ?       ?      0.000000       3.546045  
1 1 1 -18 -13 14 o 31.988  2.4915 9940.49    1527.00   9940.49    1527.00   0.0000     0.0000    31.988  2.4915 ?       ?      0.000000       2.491458  
1 1 1 -18 -13 15 o 20.919  2.8602 4304.28    1125.27   4304.28    1125.27   0.0000     0.0000    20.919  2.8602 ?       ?      0.000000       2.860202  
1 1 1 -18 -13 16 o 15.759  3.2739 2487.68    963.764   2487.68    963.764   0.0000     0.0000    15.759  3.2739 ?       ?      0.000000       3.273857  
1 1 1 -18 -13 17 o 21.124  2.8535 4387.11    1134.33   4387.11    1134.33   0.0000     0.0000    21.124  2.8535 ?       ?      0.000000       2.853472  
1 1 1 -18 -13 18 o 8.9442  3.3363 578.493    772.861   578.493    772.861   0.0000     0.0000    8.9442  3.3363 ?       ?      0.000000       3.336279  
1 1 1 -18 -13 19 o 17.346  3.1341 2995.18    1011.26   2995.18    1011.26   0.0000     0.0000    17.346  3.1341 ?       ?      0.000000       3.134117  
1 1 1 -18 -13 20 o 10.239  3.4581 938.478    811.568   938.478    811.568   0.0000     0.0000    10.239  3.4581 ?       ?      0.000000       3.458138  
1 1 1 -18 -13 21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 -13 22 o 7.9265  3.2128 239.303    765.526   239.303    765.526   0.0000     0.0000    7.9265  3.2128 ?       ?      0.000000       3.212767  
1 1 1 -18 -12 2  o 37.851  2.4342 13891.42   1769.95   13891.42   1769.95   0.0000     0.0000    37.851  2.4342 ?       ?      0.000000       2.434234  
1 1 1 -18 -12 3  o 48.488  2.5034 22763.18   2336.28   22763.18   2336.28   0.0000     0.0000    48.488  2.5034 ?       ?      0.000000       2.503399  
1 1 1 -18 -12 4  o 32.172  2.4543 10052.85   1513.41   10052.85   1513.41   0.0000     0.0000    32.172  2.4543 ?       ?      0.000000       2.454328  
1 1 1 -18 -12 5  o 15.450  2.9918 2384.03    860.415   2384.03    860.415   0.0000     0.0000    15.450  2.9918 ?       ?      0.000000       2.991759  
1 1 1 -18 -12 6  f 55.387  2.5831 29686.58   2755.39   29686.58   2755.39   0.0000     0.0000    55.387  2.5831 ?       ?      0.000000       2.583106  
1 1 1 -18 -12 7  o 33.863  2.5225 11133.89   1637.74   11133.89   1637.74   0.0000     0.0000    33.863  2.5225 ?       ?      0.000000       2.522453  
1 1 1 -18 -12 8  o 61.101  2.6487 36116.82   3117.96   36116.82   3117.96   0.0000     0.0000    61.101  2.6487 ?       ?      0.000000       2.648657  
1 1 1 -18 -12 9  o 20.016  2.7874 3943.13    1048.25   3943.13    1048.25   0.0000     0.0000    20.016  2.7874 ?       ?      0.000000       2.787368  
1 1 1 -18 -12 10 f 19.360  2.8090 3694.86    1019.62   3694.86    1019.62   0.0000     0.0000    19.360  2.8090 ?       ?      0.000000       2.809028  
1 1 1 -18 -12 11 o 43.843  2.4754 18620.37   2087.38   18620.37   2087.38   0.0000     0.0000    43.843  2.4754 ?       ?      0.000000       2.475353  
1 1 1 -18 -12 12 o 28.027  2.4986 7645.17    1338.23   7645.17    1338.23   0.0000     0.0000    28.027  2.4986 ?       ?      0.000000       2.498620  
1 1 1 -18 -12 13 o 27.435  2.5220 7329.17    1321.27   7329.17    1321.27   0.0000     0.0000    27.435  2.5220 ?       ?      0.000000       2.522005  
1 1 1 -18 -12 14 o 39.240  2.4645 14926.87   1858.17   14926.87   1858.17   0.0000     0.0000    39.240  2.4645 ?       ?      0.000000       2.464483  
1 1 1 -18 -12 15 o 21.267  2.8243 4444.30    1131.33   4444.30    1131.33   0.0000     0.0000    21.267  2.8243 ?       ?      0.000000       2.824251  
1 1 1 -18 -12 16 o 19.571  2.7822 3772.64    1021.95   3772.64    1021.95   0.0000     0.0000    19.571  2.7822 ?       ?      0.000000       2.782229  
1 1 1 -18 -12 17 o 18.833  3.0265 3511.28    1063.44   3511.28    1063.44   0.0000     0.0000    18.833  3.0265 ?       ?      0.000000       3.026487  
1 1 1 -18 -12 18 o 29.140  2.5601 8262.46    1426.07   8262.46    1426.07   0.0000     0.0000    29.140  2.5601 ?       ?      0.000000       2.560118  
1 1 1 -18 -12 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 -12 20 f 11.033  3.5624 1137.90    864.343   1137.90    864.343   0.0000     0.0000    11.033  3.5624 ?       ?      0.000000       3.562402  
1 1 1 -18 -12 21 o 13.083  3.5114 1709.10    905.638   1709.10    905.638   0.0000     0.0000    13.083  3.5114 ?       ?      0.000000       3.511361  
1 1 1 -18 -12 22 o 15.399  3.2711 2377.34    942.722   2377.34    942.722   0.0000     0.0000    15.399  3.2711 ?       ?      0.000000       3.271076  
1 1 1 -18 -12 23 o 45.014  2.4853 19625.08   2152.09   19625.08   2152.09   0.0000     0.0000    45.014  2.4853 ?       ?      0.000000       2.485272  
1 1 1 -18 -11 1  o 28.800  2.4205 8065.55    1333.78   8065.55    1333.78   0.0000     0.0000    28.800  2.4205 ?       ?      0.000000       2.420467  
1 1 1 -18 -11 2  o 29.584  2.4202 8507.58    1370.63   8507.58    1370.63   0.0000     0.0000    29.584  2.4202 ?       ?      0.000000       2.420164  
1 1 1 -18 -11 3  o 37.041  2.4663 13307.28   1754.23   13307.28   1754.23   0.0000     0.0000    37.041  2.4663 ?       ?      0.000000       2.466341  
1 1 1 -18 -11 4  o 27.243  2.4719 7225.74    1286.39   7225.74    1286.39   0.0000     0.0000    27.243  2.4719 ?       ?      0.000000       2.471900  
1 1 1 -18 -11 5  o 40.712  2.4476 16062.20   1915.45   16062.20   1915.45   0.0000     0.0000    40.712  2.4476 ?       ?      0.000000       2.447556  
1 1 1 -18 -11 6  o 70.886  2.7877 48595.19   3808.78   48595.19   3808.78   0.0000     0.0000    70.886  2.7877 ?       ?      0.000000       2.787678  
1 1 1 -18 -11 7  o 43.233  2.4809 18107.48   2062.68   18107.48   2062.68   0.0000     0.0000    43.233  2.4809 ?       ?      0.000000       2.480927  
1 1 1 -18 -11 8  o 16.320  3.0485 2655.58    925.510   2655.58    925.510   0.0000     0.0000    16.320  3.0485 ?       ?      0.000000       3.048550  
1 1 1 -18 -11 9  o 22.354  2.6798 4894.50    1133.85   4894.50    1133.85   0.0000     0.0000    22.354  2.6798 ?       ?      0.000000       2.679794  
1 1 1 -18 -11 10 f 19.140  2.6813 3606.52    963.957   3606.52    963.957   0.0000     0.0000    19.140  2.6813 ?       ?      0.000000       2.681301  
1 1 1 -18 -11 11 o 42.772  2.4728 17724.15   2033.82   17724.15   2033.82   0.0000     0.0000    42.772  2.4728 ?       ?      0.000000       2.472752  
1 1 1 -18 -11 12 o 16.452  2.9948 2695.27    916.474   2695.27    916.474   0.0000     0.0000    16.452  2.9948 ?       ?      0.000000       2.994846  
1 1 1 -18 -11 13 o 50.195  2.5267 24390.70   2441.48   24390.70   2441.48   0.0000     0.0000    50.195  2.5267 ?       ?      0.000000       2.526737  
1 1 1 -18 -11 14 o 28.809  2.5137 8075.22    1384.54   8075.22    1384.54   0.0000     0.0000    28.809  2.5137 ?       ?      0.000000       2.513684  
1 1 1 -18 -11 15 o 50.790  2.5425 24971.51   2485.93   24971.51   2485.93   0.0000     0.0000    50.790  2.5425 ?       ?      0.000000       2.542510  
1 1 1 -18 -11 16 o 31.357  2.5187 9555.55    1512.39   9555.55    1512.39   0.0000     0.0000    31.357  2.5187 ?       ?      0.000000       2.518657  
1 1 1 -18 -11 17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 -11 18 o 29.794  2.5586 8634.45    1457.93   8634.45    1457.93   0.0000     0.0000    29.794  2.5586 ?       ?      0.000000       2.558628  
1 1 1 -18 -11 19 f 15.839  3.2572 2511.97    963.015   2511.97    963.015   0.0000     0.0000    15.839  3.2572 ?       ?      0.000000       3.257168  
1 1 1 -18 -11 20 o 17.468  3.1049 3035.21    1009.07   3035.21    1009.07   0.0000     0.0000    17.468  3.1049 ?       ?      0.000000       3.104923  
1 1 1 -18 -11 21 o 7.5727  3.1117 166.064    730.184   166.064    730.184   0.0000     0.0000    7.5727  3.1117 ?       ?      0.000000       3.111666  
1 1 1 -18 -11 22 o 37.314  2.1342 13488.45   1531.55   13488.45   1531.55   0.0000     0.0000    37.314  2.1342 ?       ?      0.000000       2.134250  
1 1 1 -18 -11 23 o 25.708  2.6228 6448.26    1283.97   6448.26    1283.97   0.0000     0.0000    25.708  2.6228 ?       ?      0.000000       2.622840  
1 1 1 -18 -11 24 o 8.7311  3.3894 452.842    817.867   452.842    817.867   0.0000     0.0000    8.7311  3.3894 ?       ?      0.000000       3.389448  
1 1 1 -18 -10 1  o 4.3588  2.0263 -378.0580  411.763   -378.0580  411.763   0.0000     0.0000    4.3588  2.0263 ?       ?      0.000000       2.026294  
1 1 1 -18 -10 2  f 57.115  2.5721 31563.35   2829.81   31563.35   2829.81   0.0000     0.0000    57.115  2.5721 ?       ?      0.000000       2.572124  
1 1 1 -18 -10 3  f 39.867  2.4260 15403.78   1859.00   15403.78   1859.00   0.0000     0.0000    39.867  2.4260 ?       ?      0.000000       2.426049  
1 1 1 -18 -10 4  f 35.725  2.4238 12380.22   1662.30   12380.22   1662.30   0.0000     0.0000    35.725  2.4238 ?       ?      0.000000       2.423776  
1 1 1 -18 -10 5  o 19.449  2.7975 3727.46    1020.53   3727.46    1020.53   0.0000     0.0000    19.449  2.7975 ?       ?      0.000000       2.797490  
1 1 1 -18 -10 6  o 58.965  2.6146 33638.56   2969.90   33638.56   2969.90   0.0000     0.0000    58.965  2.6146 ?       ?      0.000000       2.614578  
1 1 1 -18 -10 7  o 14.861  3.1102 2213.05    863.937   2213.05    863.937   0.0000     0.0000    14.861  3.1102 ?       ?      0.000000       3.110175  
1 1 1 -18 -10 8  o 29.105  2.5478 8242.30    1417.62   8242.30    1417.62   0.0000     0.0000    29.105  2.5478 ?       ?      0.000000       2.547769  
1 1 1 -18 -10 9  o 40.668  2.4668 16029.02   1928.30   16029.02   1928.30   0.0000     0.0000    40.668  2.4668 ?       ?      0.000000       2.466807  
1 1 1 -18 -10 10 f 14.822  3.1976 2203.72    888.401   2203.72    888.401   0.0000     0.0000    14.822  3.1976 ?       ?      0.000000       3.197611  
1 1 1 -18 -10 11 o 33.254  2.4826 10737.30   1582.80   10737.30   1582.80   0.0000     0.0000    33.254  2.4826 ?       ?      0.000000       2.482559  
1 1 1 -18 -10 12 o 29.046  2.5342 8208.41    1407.30   8208.41    1407.30   0.0000     0.0000    29.046  2.5342 ?       ?      0.000000       2.534192  
1 1 1 -18 -10 13 o 37.763  2.4478 13828.13   1775.54   13828.13   1775.54   0.0000     0.0000    37.763  2.4478 ?       ?      0.000000       2.447793  
1 1 1 -18 -10 14 o 79.362  2.9031 60897.76   4441.88   60897.76   4441.88   0.0000     0.0000    79.362  2.9031 ?       ?      0.000000       2.903081  
1 1 1 -18 -10 15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 -10 16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 -10 17 o 27.752  2.4496 7494.58    1299.38   7494.58    1299.38   0.0000     0.0000    27.752  2.4496 ?       ?      0.000000       2.449598  
1 1 1 -18 -10 18 f 52.692  2.2552 26858.70   2289.56   26858.70   2289.56   0.0000     0.0000    52.692  2.2552 ?       ?      0.000000       2.255184  
1 1 1 -18 -10 19 o 56.655  2.3323 31046.97   2546.44   31046.97   2546.44   0.0000     0.0000    56.655  2.3323 ?       ?      0.000000       2.332333  
1 1 1 -18 -10 20 o 54.407  2.5662 28647.06   2688.81   28647.06   2688.81   0.0000     0.0000    54.407  2.5662 ?       ?      0.000000       2.566246  
1 1 1 -18 -10 21 o 54.837  2.5682 29100.01   2712.19   29100.01   2712.19   0.0000     0.0000    54.837  2.5682 ?       ?      0.000000       2.568188  
1 1 1 -18 -10 22 o 61.487  2.6359 36573.36   3122.71   36573.36   3122.71   0.0000     0.0000    61.487  2.6359 ?       ?      0.000000       2.635890  
1 1 1 -18 -10 23 o 49.100  2.2147 23326.30   2094.65   23326.30   2094.65   0.0000     0.0000    49.100  2.2147 ?       ?      0.000000       2.214726  
1 1 1 -18 -10 24 f 33.518  2.4761 10907.17   1591.44   10907.17   1591.44   0.0000     0.0000    33.518  2.4761 ?       ?      0.000000       2.476077  
1 1 1 -18 -10 25 f 25.107  3.8412 6227.30    1803.33   6227.30    1803.33   0.0000     0.0000    25.107  3.8412 ?       ?      0.000000       3.841191  
1 1 1 -18 -9  1  o 24.005  2.4317 5621.21    1111.77   5621.21    1111.77   0.0000     0.0000    24.005  2.4317 ?       ?      0.000000       2.431724  
1 1 1 -18 -9  2  o 51.940  2.5126 26110.87   2512.89   26110.87   2512.89   0.0000     0.0000    51.940  2.5126 ?       ?      0.000000       2.512644  
1 1 1 -18 -9  3  f 82.251  2.9486 65409.09   4676.15   65409.09   4676.15   0.0000     0.0000    82.251  2.9486 ?       ?      0.000000       2.948642  
1 1 1 -18 -9  4  o 57.149  2.5806 31601.08   2840.73   31601.08   2840.73   0.0000     0.0000    57.149  2.5806 ?       ?      0.000000       2.580558  
1 1 1 -18 -9  5  o 74.782  2.8252 54076.74   4072.76   54076.74   4072.76   0.0000     0.0000    74.782  2.8252 ?       ?      0.000000       2.825176  
1 1 1 -18 -9  6  o 39.079  2.4406 14803.92   1832.70   14803.92   1832.70   0.0000     0.0000    39.079  2.4406 ?       ?      0.000000       2.440569  
1 1 1 -18 -9  7  o 64.377  2.6796 40088.48   3324.22   40088.48   3324.22   0.0000     0.0000    64.377  2.6796 ?       ?      0.000000       2.679638  
1 1 1 -18 -9  8  o 98.909  3.2467 94567.78   6193.33   94567.78   6193.33   0.0000     0.0000    98.909  3.2467 ?       ?      0.000000       3.246724  
1 1 1 -18 -9  9  o 13.675  3.2386 1878.80    842.013   1878.80    842.013   0.0000     0.0000    13.675  3.2386 ?       ?      0.000000       3.238584  
1 1 1 -18 -9  10 o 67.851  2.7278 44525.42   3566.99   44525.42   3566.99   0.0000     0.0000    67.851  2.7278 ?       ?      0.000000       2.727751  
1 1 1 -18 -9  11 o 29.848  2.5024 8662.79    1429.17   8662.79    1429.17   0.0000     0.0000    29.848  2.5024 ?       ?      0.000000       2.502410  
1 1 1 -18 -9  12 o 85.756  3.0127 71099.80   4981.71   71099.80   4981.71   0.0000     0.0000    85.756  3.0127 ?       ?      0.000000       3.012708  
1 1 1 -18 -9  13 o 24.841  2.5628 6021.81    1211.84   6021.81    1211.84   0.0000     0.0000    24.841  2.5628 ?       ?      0.000000       2.562843  
1 1 1 -18 -9  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 -9  15 o 31.485  2.4288 9628.86    1465.42   9628.86    1465.42   0.0000     0.0000    31.485  2.4288 ?       ?      0.000000       2.428849  
1 1 1 -18 -9  16 o 20.302  2.6333 4046.89    1008.17   4046.89    1008.17   0.0000     0.0000    20.302  2.6333 ?       ?      0.000000       2.633314  
1 1 1 -18 -9  17 o 15.312  2.8027 2335.39    798.257   2335.39    798.257   0.0000     0.0000    15.312  2.8027 ?       ?      0.000000       2.802725  
1 1 1 -18 -9  18 o 27.037  2.5017 7118.84    1291.41   7118.84    1291.41   0.0000     0.0000    27.037  2.5017 ?       ?      0.000000       2.501694  
1 1 1 -18 -9  19 o 63.147  2.6552 38572.07   3230.83   38572.07   3230.83   0.0000     0.0000    63.147  2.6552 ?       ?      0.000000       2.655226  
1 1 1 -18 -9  20 o 73.573  2.6662 52336.14   3781.97   52336.14   3781.97   0.0000     0.0000    73.573  2.6662 ?       ?      0.000000       2.666188  
1 1 1 -18 -9  21 o 16.534  3.2341 2731.43    995.643   2731.43    995.643   0.0000     0.0000    16.534  3.2341 ?       ?      0.000000       3.234052  
1 1 1 -18 -9  22 o 22.808  2.7519 5096.35    1187.70   5096.35    1187.70   0.0000     0.0000    22.808  2.7519 ?       ?      0.000000       2.751944  
1 1 1 -18 -9  23 o 24.730  2.2453 5954.30    1060.69   5954.30    1060.69   0.0000     0.0000    24.730  2.2453 ?       ?      0.000000       2.245326  
1 1 1 -18 -9  24 f 21.975  2.7517 4736.01    1142.27   4736.01    1142.27   0.0000     0.0000    21.975  2.7517 ?       ?      0.000000       2.751736  
1 1 1 -18 -9  25 o 31.291  2.4863 9514.08    1490.10   9514.08    1490.10   0.0000     0.0000    31.291  2.4863 ?       ?      0.000000       2.486291  
1 1 1 -18 -9  26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 -8  1  o 42.974  2.4249 17889.61   2004.31   17889.61   2004.31   0.0000     0.0000    42.974  2.4249 ?       ?      0.000000       2.424874  
1 1 1 -18 -8  2  o 55.313  2.5526 29605.84   2719.37   29605.84   2719.37   0.0000     0.0000    55.313  2.5526 ?       ?      0.000000       2.552605  
1 1 1 -18 -8  3  o 40.820  2.4241 16146.21   1902.32   16146.21   1902.32   0.0000     0.0000    40.820  2.4241 ?       ?      0.000000       2.424055  
1 1 1 -18 -8  4  o 49.489  2.4888 23708.64   2370.99   23708.64   2370.99   0.0000     0.0000    49.489  2.4888 ?       ?      0.000000       2.488804  
1 1 1 -18 -8  5  o 23.344  2.5224 5323.48    1119.13   5323.48    1119.13   0.0000     0.0000    23.344  2.5224 ?       ?      0.000000       2.522413  
1 1 1 -18 -8  6  o 68.468  2.7284 45337.58   3600.45   45337.58   3600.45   0.0000     0.0000    68.468  2.7284 ?       ?      0.000000       2.728431  
1 1 1 -18 -8  7  o 80.607  2.9166 62822.66   4532.80   62822.66   4532.80   0.0000     0.0000    80.607  2.9166 ?       ?      0.000000       2.916617  
1 1 1 -18 -8  8  o 69.014  2.7399 46063.10   3644.44   46063.10   3644.44   0.0000     0.0000    69.014  2.7399 ?       ?      0.000000       2.739870  
1 1 1 -18 -8  9  o 37.907  2.4468 13932.98   1781.67   13932.98   1781.67   0.0000     0.0000    37.907  2.4468 ?       ?      0.000000       2.446838  
1 1 1 -18 -8  10 o 72.423  2.6330 50714.02   3676.56   50714.02   3676.56   0.0000     0.0000    72.423  2.6330 ?       ?      0.000000       2.633041  
1 1 1 -18 -8  11 o 33.212  2.4641 10709.85   1569.23   10709.85   1569.23   0.0000     0.0000    33.212  2.4641 ?       ?      0.000000       2.464128  
1 1 1 -18 -8  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 -8  13 o 37.325  2.1561 13497.52   1547.57   13497.52   1547.57   0.0000     0.0000    37.325  2.1561 ?       ?      0.000000       2.156097  
1 1 1 -18 -8  14 o 32.956  2.4353 10544.75   1538.98   10544.75   1538.98   0.0000     0.0000    32.956  2.4353 ?       ?      0.000000       2.435269  
1 1 1 -18 -8  15 o 30.341  2.4558 8947.60    1426.68   8947.60    1426.68   0.0000     0.0000    30.341  2.4558 ?       ?      0.000000       2.455762  
1 1 1 -18 -8  16 o 44.305  2.4457 19012.12   2084.50   19012.12   2084.50   0.0000     0.0000    44.305  2.4457 ?       ?      0.000000       2.445719  
1 1 1 -18 -8  17 o 39.879  2.4123 15412.86   1849.13   15412.86   1849.13   0.0000     0.0000    39.879  2.4123 ?       ?      0.000000       2.412264  
1 1 1 -18 -8  18 o 74.285  2.7986 53360.39   4007.67   53360.39   4007.67   0.0000     0.0000    74.285  2.7986 ?       ?      0.000000       2.798583  
1 1 1 -18 -8  19 o 43.406  2.0997 18235.50   1754.86   18235.50   1754.86   0.0000     0.0000    43.406  2.0997 ?       ?      0.000000       2.099672  
1 1 1 -18 -8  20 o 37.637  2.0883 13720.62   1511.92   13720.62   1511.92   0.0000     0.0000    37.637  2.0883 ?       ?      0.000000       2.088257  
1 1 1 -18 -8  21 o 68.172  2.3752 44930.71   3122.25   44930.71   3122.25   0.0000     0.0000    68.172  2.3752 ?       ?      0.000000       2.375165  
1 1 1 -18 -8  22 o 60.744  2.6224 35695.50   3069.09   35695.50   3069.09   0.0000     0.0000    60.744  2.6224 ?       ?      0.000000       2.622414  
1 1 1 -18 -8  23 o 28.249  2.2432 7754.17    1213.74   7754.17    1213.74   0.0000     0.0000    28.249  2.2432 ?       ?      0.000000       2.243213  
1 1 1 -18 -8  24 o 24.740  2.6271 5976.70    1236.03   5976.70    1236.03   0.0000     0.0000    24.740  2.6271 ?       ?      0.000000       2.627147  
1 1 1 -18 -8  25 o 10.060  3.2001 956.262    699.375   956.262    699.375   0.0000     0.0000    10.060  3.2001 ?       ?      0.000000       3.200077  
1 1 1 -18 -8  26 o 26.543  3.7621 6938.88    1874.48   6938.88    1874.48   0.0000     0.0000    26.543  3.7621 ?       ?      0.000000       3.762095  
1 1 1 -18 -7  1  o 45.901  2.4607 20403.04   2173.28   20403.04   2173.28   0.0000     0.0000    45.901  2.4607 ?       ?      0.000000       2.460657  
1 1 1 -18 -7  2  o 116.729 3.5900 131693.30  8083.22   131693.30  8083.22   0.0000     0.0000    116.729 3.5900 ?       ?      0.000000       3.590002  
1 1 1 -18 -7  3  o 43.229  2.4418 18102.51   2030.26   18102.51   2030.26   0.0000     0.0000    43.229  2.4418 ?       ?      0.000000       2.441816  
1 1 1 -18 -7  4  o 61.481  2.3915 36553.94   2834.10   36553.94   2834.10   0.0000     0.0000    61.481  2.3915 ?       ?      0.000000       2.391528  
1 1 1 -18 -7  5  f 66.870  2.7006 43247.91   3480.31   43247.91   3480.31   0.0000     0.0000    66.870  2.7006 ?       ?      0.000000       2.700556  
1 1 1 -18 -7  6  o 26.115  2.4883 6645.21    1239.82   6645.21    1239.82   0.0000     0.0000    26.115  2.4883 ?       ?      0.000000       2.488347  
1 1 1 -18 -7  7  o 100.909 3.2750 98426.55   6373.73   98426.55   6373.73   0.0000     0.0000    100.909 3.2750 ?       ?      0.000000       3.275004  
1 1 1 -18 -7  8  o 43.474  2.4549 18308.02   2052.71   18308.02   2052.71   0.0000     0.0000    43.474  2.4549 ?       ?      0.000000       2.454917  
1 1 1 -18 -7  9  o 93.924  3.1448 85279.38   5696.16   85279.38   5696.16   0.0000     0.0000    93.924  3.1448 ?       ?      0.000000       3.144750  
1 1 1 -18 -7  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 -7  11 o 40.935  2.4553 16238.48   1932.05   16238.48   1932.05   0.0000     0.0000    40.935  2.4553 ?       ?      0.000000       2.455254  
1 1 1 -18 -7  12 o 49.064  2.4400 23302.13   2304.71   23302.13   2304.71   0.0000     0.0000    49.064  2.4400 ?       ?      0.000000       2.439995  
1 1 1 -18 -7  13 o 56.911  2.5329 31336.79   2776.87   31336.79   2776.87   0.0000     0.0000    56.911  2.5329 ?       ?      0.000000       2.532896  
1 1 1 -18 -7  14 o 89.410  3.0167 77280.54   5201.50   77280.54   5201.50   0.0000     0.0000    89.410  3.0167 ?       ?      0.000000       3.016706  
1 1 1 -18 -7  15 o 73.925  2.8008 52844.47   3991.33   52844.47   3991.33   0.0000     0.0000    73.925  2.8008 ?       ?      0.000000       2.800825  
1 1 1 -18 -7  16 o 12.338  3.2296 1523.82    778.398   1523.82    778.398   0.0000     0.0000    12.338  3.2296 ?       ?      0.000000       3.229649  
1 1 1 -18 -7  17 o 58.588  2.5774 33209.11   2909.06   33209.11   2909.06   0.0000     0.0000    58.588  2.5774 ?       ?      0.000000       2.577378  
1 1 1 -18 -7  18 o 55.513  2.5438 29819.98   2719.89   29819.98   2719.89   0.0000     0.0000    55.513  2.5438 ?       ?      0.000000       2.543776  
1 1 1 -18 -7  19 o 59.595  2.3781 34349.01   2731.50   34349.01   2731.50   0.0000     0.0000    59.595  2.3781 ?       ?      0.000000       2.378114  
1 1 1 -18 -7  20 f 64.437  2.6553 40160.62   3297.19   40160.62   3297.19   0.0000     0.0000    64.437  2.6553 ?       ?      0.000000       2.655302  
1 1 1 -18 -7  21 o 49.976  2.8139 24193.90   2704.87   24193.90   2704.87   0.0000     0.0000    49.976  2.8139 ?       ?      0.000000       2.813900  
1 1 1 -18 -7  22 o 24.602  2.6528 5912.52    1240.51   5912.52    1240.51   0.0000     0.0000    24.602  2.6528 ?       ?      0.000000       2.652799  
1 1 1 -18 -7  23 o 34.719  2.1295 11683.27   1420.98   11683.27   1420.98   0.0000     0.0000    34.719  2.1295 ?       ?      0.000000       2.129548  
1 1 1 -18 -7  24 o 28.065  2.5391 7667.64    1361.31   7667.64    1361.31   0.0000     0.0000    28.065  2.5391 ?       ?      0.000000       2.539128  
1 1 1 -18 -7  25 o 13.827  3.0722 1919.38    799.067   1919.38    799.067   0.0000     0.0000    13.827  3.0722 ?       ?      0.000000       3.072164  
1 1 1 -18 -7  26 o 44.998  2.4566 19609.95   2126.67   19609.95   2126.67   0.0000     0.0000    44.998  2.4566 ?       ?      0.000000       2.456565  
1 1 1 -18 -7  27 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 -6  1  o 115.117 3.5484 128083.60  7879.31   128083.60  7879.31   0.0000     0.0000    115.117 3.5484 ?       ?      0.000000       3.548435  
1 1 1 -18 -6  2  o 163.157 4.5715 257248.80  14390.14  257248.80  14390.14  0.0000     0.0000    163.157 4.5715 ?       ?      0.000000       4.571483  
1 1 1 -18 -6  3  o 88.926  3.0624 76448.41   5251.30   76448.41   5251.30   0.0000     0.0000    88.926  3.0624 ?       ?      0.000000       3.062378  
1 1 1 -18 -6  4  o 71.470  2.7729 49397.23   3819.99   49397.23   3819.99   0.0000     0.0000    71.470  2.7729 ?       ?      0.000000       2.772890  
1 1 1 -18 -6  5  o 61.804  2.6350 36950.24   3137.84   36950.24   3137.84   0.0000     0.0000    61.804  2.6350 ?       ?      0.000000       2.635023  
1 1 1 -18 -6  6  o 69.864  2.7460 47203.33   3697.71   47203.33   3697.71   0.0000     0.0000    69.864  2.7460 ?       ?      0.000000       2.745987  
1 1 1 -18 -6  7  o 35.181  2.0024 11990.27   1354.89   11990.27   1354.89   0.0000     0.0000    35.181  2.0024 ?       ?      0.000000       2.002435  
1 1 1 -18 -6  8  o 57.940  3.6556 32545.08   4069.61   32545.08   4069.61   0.0000     0.0000    57.940  3.6556 ?       ?      0.000000       3.655629  
1 1 1 -18 -6  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 -6  10 o 66.109  2.6586 42269.07   3387.27   42269.07   3387.27   0.0000     0.0000    66.109  2.6586 ?       ?      0.000000       2.658560  
1 1 1 -18 -6  11 o 21.845  2.3487 4661.06    975.302   4661.06    975.302   0.0000     0.0000    21.845  2.3487 ?       ?      0.000000       2.348718  
1 1 1 -18 -6  12 o 56.714  2.5290 31120.59   2763.00   31120.59   2763.00   0.0000     0.0000    56.714  2.5290 ?       ?      0.000000       2.529022  
1 1 1 -18 -6  13 o 146.013 4.1858 206034.80  11791.09  206034.80  11791.09  0.0000     0.0000    146.013 4.1858 ?       ?      0.000000       4.185820  
1 1 1 -18 -6  14 o 73.405  2.7688 52103.91   3918.10   52103.91   3918.10   0.0000     0.0000    73.405  2.7688 ?       ?      0.000000       2.768843  
1 1 1 -18 -6  15 o 56.199  2.5394 30559.73   2748.99   30559.73   2748.99   0.0000     0.0000    56.199  2.5394 ?       ?      0.000000       2.539419  
1 1 1 -18 -6  16 o 48.131  2.4725 22428.62   2290.51   22428.62   2290.51   0.0000     0.0000    48.131  2.4725 ?       ?      0.000000       2.472474  
1 1 1 -18 -6  17 o 23.614  2.2180 5431.98    999.649   5431.98    999.649   0.0000     0.0000    23.614  2.2180 ?       ?      0.000000       2.217995  
1 1 1 -18 -6  18 o 58.461  2.5769 33065.49   2902.18   33065.49   2902.18   0.0000     0.0000    58.461  2.5769 ?       ?      0.000000       2.576891  
1 1 1 -18 -6  19 o 85.049  2.9694 69930.61   4869.76   69930.61   4869.76   0.0000     0.0000    85.049  2.9694 ?       ?      0.000000       2.969448  
1 1 1 -18 -6  20 o 40.894  2.4325 16205.16   1912.36   16205.16   1912.36   0.0000     0.0000    40.894  2.4325 ?       ?      0.000000       2.432472  
1 1 1 -18 -6  21 o 17.172  2.6791 2915.65    859.478   2915.65    859.478   0.0000     0.0000    17.172  2.6791 ?       ?      0.000000       2.679080  
1 1 1 -18 -6  22 o 15.623  3.2598 2445.32    951.663   2445.32    951.663   0.0000     0.0000    15.623  3.2598 ?       ?      0.000000       3.259806  
1 1 1 -18 -6  23 o 61.149  2.1986 36152.67   2592.15   36152.67   2592.15   0.0000     0.0000    61.149  2.1986 ?       ?      0.000000       2.198608  
1 1 1 -18 -6  24 o 65.619  3.8342 41719.70   4837.67   41719.70   4837.67   0.0000     0.0000    65.619  3.8342 ?       ?      0.000000       3.834177  
1 1 1 -18 -6  25 o 52.687  2.4920 26864.46   2528.46   26864.46   2528.46   0.0000     0.0000    52.687  2.4920 ?       ?      0.000000       2.492044  
1 1 1 -18 -6  26 o 23.730  2.6536 5505.58    1195.32   5505.58    1195.32   0.0000     0.0000    23.730  2.6536 ?       ?      0.000000       2.653637  
1 1 1 -18 -6  27 o 10.015  3.8982 585.480    1084.03   585.480    1084.03   0.0000     0.0000    10.015  3.8982 ?       ?      0.000000       3.898226  
1 1 1 -18 -5  1  o 156.037 4.4008 235287.59  13247.98  246157.70  18736.67  224420.30  18734.29  159.548 6.0922 152.318 6.3829 7.230026       8.823622  
1 1 1 -18 -5  2  o 37.222  2.3755 13432.71   1698.71   19046.07   2426.26   8035.44    2379.10   44.321  2.8498 28.505  4.4686 15.81590       5.299917  
1 1 1 -18 -5  3  o 58.737  2.5899 33378.92   2930.58   33378.92   2930.58   0.0000     0.0000    58.737  2.5899 ?       ?      0.000000       2.589874  
1 1 1 -18 -5  4  o 47.032  2.4615 21417.46   2227.98   21417.46   2227.98   0.0000     0.0000    47.032  2.4615 ?       ?      0.000000       2.461537  
1 1 1 -18 -5  5  o 30.343  2.4230 8947.06    1408.06   8947.06    1408.06   0.0000     0.0000    30.343  2.4230 ?       ?      0.000000       2.422990  
1 1 1 -18 -5  6  o 80.564  2.9127 62755.61   4524.34   62755.61   4524.34   0.0000     0.0000    80.564  2.9127 ?       ?      0.000000       2.912715  
1 1 1 -18 -5  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 -5  8  o 35.201  2.0263 12004.22   1371.67   12004.22   1371.67   0.0000     0.0000    35.201  2.0263 ?       ?      0.000000       2.026334  
1 1 1 -18 -5  9  o 68.198  2.6894 44980.20   3535.11   44980.20   3535.11   0.0000     0.0000    68.198  2.6894 ?       ?      0.000000       2.689382  
1 1 1 -18 -5  10 o 85.506  2.9736 70683.30   4902.83   70683.30   4902.83   0.0000     0.0000    85.506  2.9736 ?       ?      0.000000       2.973597  
1 1 1 -18 -5  11 o 38.114  1.8265 14059.01   1340.48   14059.01   1340.48   0.0000     0.0000    38.114  1.8265 ?       ?      0.000000       1.826486  
1 1 1 -18 -5  12 o 63.445  2.6155 38934.43   3197.78   38934.43   3197.78   0.0000     0.0000    63.445  2.6155 ?       ?      0.000000       2.615490  
1 1 1 -18 -5  13 o 24.013  1.8005 5599.17    828.863   5599.17    828.863   0.0000     0.0000    24.013  1.8005 ?       ?      0.000000       1.800455  
1 1 1 -18 -5  14 o 89.137  3.0365 76809.98   5219.39   76809.98   5219.39   0.0000     0.0000    89.137  3.0365 ?       ?      0.000000       3.036457  
1 1 1 -18 -5  15 o 39.180  1.8465 14855.48   1393.23   14855.48   1393.23   0.0000     0.0000    39.180  1.8465 ?       ?      0.000000       1.846531  
1 1 1 -18 -5  16 o 33.143  2.0713 10648.51   1319.12   10648.51   1319.12   0.0000     0.0000    33.143  2.0713 ?       ?      0.000000       2.071253  
1 1 1 -18 -5  17 o 74.659  2.8005 53898.20   4030.72   53898.20   4030.72   0.0000     0.0000    74.659  2.8005 ?       ?      0.000000       2.800539  
1 1 1 -18 -5  18 o 109.085 3.4096 115014.80  7174.08   115014.80  7174.08   0.0000     0.0000    109.085 3.4096 ?       ?      0.000000       3.409617  
1 1 1 -18 -5  19 o 95.128  3.1197 87475.14   5723.50   87475.14   5723.50   0.0000     0.0000    95.128  3.1197 ?       ?      0.000000       3.119684  
1 1 1 -18 -5  20 o 29.983  2.1575 8725.67    1240.90   8725.67    1240.90   0.0000     0.0000    29.983  2.1575 ?       ?      0.000000       2.157463  
1 1 1 -18 -5  21 o 16.269  2.7996 2628.61    847.881   2628.61    847.881   0.0000     0.0000    16.269  2.7996 ?       ?      0.000000       2.799634  
1 1 1 -18 -5  22 o 86.221  2.9839 71869.86   4961.04   71869.86   4961.04   0.0000     0.0000    86.221  2.9839 ?       ?      0.000000       2.983903  
1 1 1 -18 -5  23 o 51.659  2.5161 25829.71   2502.67   25829.71   2502.67   0.0000     0.0000    51.659  2.5161 ?       ?      0.000000       2.516149  
1 1 1 -18 -5  24 o 38.982  2.4482 14730.91   1833.71   14730.91   1833.71   0.0000     0.0000    38.982  2.4482 ?       ?      0.000000       2.448158  
1 1 1 -18 -5  25 o 32.473  2.4707 10241.39   1537.80   10241.39   1537.80   0.0000     0.0000    32.473  2.4707 ?       ?      0.000000       2.470677  
1 1 1 -18 -5  26 f 52.538  2.2232 26700.55   2250.57   26700.55   2250.57   0.0000     0.0000    52.538  2.2232 ?       ?      0.000000       2.223176  
1 1 1 -18 -5  27 o 11.170  3.4158 1205.10    805.254   1205.10    805.254   0.0000     0.0000    11.170  3.4158 ?       ?      0.000000       3.415791  
1 1 1 -18 -4  1  o 52.393  2.4813 26565.81   2503.46   22224.21   3535.79   30930.21   3545.06   47.819  3.8616 56.503  3.2627 -8.683495      5.055370  
1 1 1 -18 -4  2  o 117.473 3.5868 133376.80  8127.69   128344.00  11499.20  138401.00  11489.38  115.172 5.1833 119.617 4.9846 -4.444626      7.191112  
1 1 1 -18 -4  3  o 73.886  2.7894 52788.47   3973.08   53249.09   5632.64   52332.35   5605.04   74.155  3.9474 73.511  3.9628 0.6437531      5.593344  
1 1 1 -18 -4  4  o 56.348  3.6211 30785.32   3919.64   30785.32   3919.64   0.0000     0.0000    56.348  3.6211 ?       ?      0.000000       3.621136  
1 1 1 -18 -4  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 -4  6  o 66.881  2.6978 43261.89   3477.28   43261.89   3477.28   0.0000     0.0000    66.881  2.6978 ?       ?      0.000000       2.697757  
1 1 1 -18 -4  7  o 20.494  2.3290 4107.98    905.434   4107.98    905.434   0.0000     0.0000    20.494  2.3290 ?       ?      0.000000       2.328955  
1 1 1 -18 -4  8  o 130.754 3.8599 165228.80  9735.97   165228.80  9735.97   0.0000     0.0000    130.754 3.8599 ?       ?      0.000000       3.859857  
1 1 1 -18 -4  9  o 53.485  2.1413 27666.59   2207.26   27666.59   2207.26   0.0000     0.0000    53.485  2.1413 ?       ?      0.000000       2.141277  
1 1 1 -18 -4  10 o 28.480  1.6838 7859.72    922.005   7859.72    922.005   0.0000     0.0000    28.480  1.6838 ?       ?      0.000000       1.683836  
1 1 1 -18 -4  11 o 77.411  2.6965 57934.09   4025.09   57934.09   4025.09   0.0000     0.0000    77.411  2.6965 ?       ?      0.000000       2.696530  
1 1 1 -18 -4  12 o 97.805  3.1749 92466.24   5988.90   92466.24   5988.90   0.0000     0.0000    97.805  3.1749 ?       ?      0.000000       3.174900  
1 1 1 -18 -4  13 o 52.052  2.4618 26221.06   2467.74   26221.06   2467.74   0.0000     0.0000    52.052  2.4618 ?       ?      0.000000       2.461850  
1 1 1 -18 -4  14 o 51.711  2.1072 25863.54   2099.90   25863.54   2099.90   0.0000     0.0000    51.711  2.1072 ?       ?      0.000000       2.107154  
1 1 1 -18 -4  15 o 58.117  2.2415 32662.92   2511.11   32662.92   2511.11   0.0000     0.0000    58.117  2.2415 ?       ?      0.000000       2.241535  
1 1 1 -18 -4  16 o 66.024  2.4344 42149.67   3098.66   42149.67   3098.66   0.0000     0.0000    66.024  2.4344 ?       ?      0.000000       2.434371  
1 1 1 -18 -4  17 o 100.835 3.2555 98282.81   6331.23   98282.81   6331.23   0.0000     0.0000    100.835 3.2555 ?       ?      0.000000       3.255482  
1 1 1 -18 -4  18 o 114.411 3.5959 126521.30  7935.26   126521.30  7935.26   0.0000     0.0000    114.411 3.5959 ?       ?      0.000000       3.595864  
1 1 1 -18 -4  19 o 89.997  3.0520 78298.94   5296.89   78298.94   5296.89   0.0000     0.0000    89.997  3.0520 ?       ?      0.000000       3.052047  
1 1 1 -18 -4  20 o 72.999  2.7674 51529.54   3894.27   51529.54   3894.27   0.0000     0.0000    72.999  2.7674 ?       ?      0.000000       2.767367  
1 1 1 -18 -4  21 o 56.659  2.2990 31049.05   2510.37   31049.05   2510.37   0.0000     0.0000    56.659  2.2990 ?       ?      0.000000       2.299027  
1 1 1 -18 -4  22 o 85.980  2.9773 71468.41   4936.19   71468.41   4936.19   0.0000     0.0000    85.980  2.9773 ?       ?      0.000000       2.977291  
1 1 1 -18 -4  23 o 29.379  2.5152 8395.26    1413.32   8395.26    1413.32   0.0000     0.0000    29.379  2.5152 ?       ?      0.000000       2.515214  
1 1 1 -18 -4  24 o 65.050  2.4660 40918.33   3092.37   40918.33   3092.37   0.0000     0.0000    65.050  2.4660 ?       ?      0.000000       2.466046  
1 1 1 -18 -4  25 o 46.977  2.4673 21368.36   2230.57   21368.36   2230.57   0.0000     0.0000    46.977  2.4673 ?       ?      0.000000       2.467313  
1 1 1 -18 -4  26 o 13.479  3.3613 1823.75    871.978   1823.75    871.978   0.0000     0.0000    13.479  3.3613 ?       ?      0.000000       3.361338  
1 1 1 -18 -4  27 o 55.213  2.0595 29476.91   2192.18   29476.91   2192.18   0.0000     0.0000    55.213  2.0595 ?       ?      0.000000       2.059538  
1 1 1 -18 -3  1  o 80.275  2.8927 62304.83   4477.09   64487.96   6311.00   60093.00   6352.33   81.623  4.0160 78.777  4.1905 2.846527       5.804184  
1 1 1 -18 -3  2  o 92.039  3.0964 81890.19   5495.93   75208.24   7771.33   88575.86   7773.50   88.135  4.5816 95.683  4.2171 -7.548676      6.226952  
1 1 1 -18 -3  3  o 90.959  4.3705 80074.98   7654.89   80074.98   7654.89   0.0000     0.0000    90.959  4.3705 ?       ?      0.000000       4.370528  
1 1 1 -18 -3  4  f 44.516  3.4239 19248.11   2920.88   0.0000     0.0000    19248.11   2920.88   ?       ?      44.516  3.4239 0.000000       3.423876  
1 1 1 -18 -3  5  o 41.976  2.3430 17066.48   1891.79   17094.20   2673.61   17038.69   2677.17   41.943  3.3280 41.874  3.3382 0.6940460E-01  4.713692  
1 1 1 -18 -3  6  o 34.521  1.7354 11536.22   1153.25   11536.22   1153.25   0.0000     0.0000    34.521  1.7354 ?       ?      0.000000       1.735419  
1 1 1 -18 -3  7  o 43.672  1.9619 18453.83   1650.43   18453.83   1650.43   0.0000     0.0000    43.672  1.9619 ?       ?      0.000000       1.961881  
1 1 1 -18 -3  8  f 43.092  2.3716 17984.64   1966.03   17984.64   1966.03   0.0000     0.0000    43.092  2.3716 ?       ?      0.000000       2.371613  
1 1 1 -18 -3  9  o 114.679 3.5277 127110.30  7803.40   127110.30  7803.40   0.0000     0.0000    114.679 3.5277 ?       ?      0.000000       3.527652  
1 1 1 -18 -3  10 o 68.006  2.4675 44716.41   3235.36   44716.41   3235.36   0.0000     0.0000    68.006  2.4675 ?       ?      0.000000       2.467544  
1 1 1 -18 -3  11 o 23.996  2.3094 5611.55    1057.03   5611.55    1057.03   0.0000     0.0000    23.996  2.3094 ?       ?      0.000000       2.309450  
1 1 1 -18 -3  12 o 105.654 3.3415 107895.70  6809.46   107895.70  6809.46   0.0000     0.0000    105.654 3.3415 ?       ?      0.000000       3.341523  
1 1 1 -18 -3  13 f 44.030  1.9561 18756.38   1659.16   18756.38   1659.16   0.0000     0.0000    44.030  1.9561 ?       ?      0.000000       1.956124  
1 1 1 -18 -3  14 o 124.414 3.8248 149605.30  9179.00   149605.30  9179.00   0.0000     0.0000    124.414 3.8248 ?       ?      0.000000       3.824842  
1 1 1 -18 -3  15 o 45.988  2.0102 20460.32   1781.01   20460.32   1781.01   0.0000     0.0000    45.988  2.0102 ?       ?      0.000000       2.010229  
1 1 1 -18 -3  16 o 26.926  2.3078 7052.38    1188.50   7052.38    1188.50   0.0000     0.0000    26.926  2.3078 ?       ?      0.000000       2.307784  
1 1 1 -18 -3  17 f 97.252  3.1838 91424.06   5971.50   91424.06   5971.50   0.0000     0.0000    97.252  3.1838 ?       ?      0.000000       3.183770  
1 1 1 -18 -3  18 o 33.650  2.0378 10973.72   1318.03   10973.72   1318.03   0.0000     0.0000    33.650  2.0378 ?       ?      0.000000       2.037766  
1 1 1 -18 -3  19 o 55.387  2.5297 29684.10   2698.73   29684.10   2698.73   0.0000     0.0000    55.387  2.5297 ?       ?      0.000000       2.529696  
1 1 1 -18 -3  20 o 102.121 3.2716 100803.10  6443.87   100803.10  6443.87   0.0000     0.0000    102.121 3.2716 ?       ?      0.000000       3.271626  
1 1 1 -18 -3  21 o 37.411  2.4109 13570.33   1732.52   13570.33   1732.52   0.0000     0.0000    37.411  2.4109 ?       ?      0.000000       2.410856  
1 1 1 -18 -3  22 o 41.049  2.0423 16311.24   1613.93   16311.24   1613.93   0.0000     0.0000    41.049  2.0423 ?       ?      0.000000       2.042271  
1 1 1 -18 -3  23 o 42.653  2.4352 17624.18   1997.54   17624.18   1997.54   0.0000     0.0000    42.653  2.4352 ?       ?      0.000000       2.435155  
1 1 1 -18 -3  24 o 70.632  2.7370 48245.09   3726.40   48245.09   3726.40   0.0000     0.0000    70.632  2.7370 ?       ?      0.000000       2.737044  
1 1 1 -18 -3  25 o 38.172  2.4359 14127.16   1786.31   14127.16   1786.31   0.0000     0.0000    38.172  2.4359 ?       ?      0.000000       2.435874  
1 1 1 -18 -3  26 o 45.289  2.4489 19863.25   2133.89   19863.25   2133.89   0.0000     0.0000    45.289  2.4489 ?       ?      0.000000       2.448893  
1 1 1 -18 -3  27 o 55.646  2.5375 29961.48   2719.76   29961.48   2719.76   0.0000     0.0000    55.646  2.5375 ?       ?      0.000000       2.537548  
1 1 1 -18 -3  28 o 14.908  3.2115 2229.26    897.307   2229.26    897.307   0.0000     0.0000    14.908  3.2115 ?       ?      0.000000       3.211530  
1 1 1 -18 -2  1  o 52.566  2.4876 26741.32   2518.14   23944.22   3544.26   29592.48   3578.35   49.657  3.7229 55.257  3.3693 -5.599377      5.021185  
1 1 1 -18 -2  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 -2  3  o 25.906  2.3667 6534.48    1170.99   8245.38    1725.96   5075.26    1593.96   29.054  3.1251 22.621  3.7821 6.433020       4.906173  
1 1 1 -18 -2  4  o 85.744  2.9738 71077.07   4916.81   64186.42   6950.42   77979.64   6956.42   81.410  4.4376 89.775  4.0226 -8.365013      5.989456  
1 1 1 -18 -2  5  o 15.323  2.4091 2322.24    689.398   2759.05    978.781   1892.19    971.177   16.628  3.1636 13.751  3.6114 2.876967       4.801079  
1 1 1 -18 -2  6  o 85.339  2.9630 70407.63   4875.80   71234.69   6887.73   69576.86   6903.14   85.789  4.1698 84.780  4.2296 1.009506       5.939416  
1 1 1 -18 -2  7  o 123.155 3.6981 146586.59  8785.61   146586.59  8785.61   0.0000     0.0000    123.155 3.6981 ?       ?      0.000000       3.698135  
1 1 1 -18 -2  8  o 55.186  1.9126 29442.53   2035.28   29442.53   2035.28   0.0000     0.0000    55.186  1.9126 ?       ?      0.000000       1.912602  
1 1 1 -18 -2  9  o 69.613  2.7097 46863.98   3635.96   46863.98   3635.96   0.0000     0.0000    69.613  2.7097 ?       ?      0.000000       2.709745  
1 1 1 -18 -2  10 o 52.368  2.4717 26540.05   2492.67   26540.05   2492.67   0.0000     0.0000    52.368  2.4717 ?       ?      0.000000       2.471697  
1 1 1 -18 -2  11 o 33.465  1.8200 10845.96   1171.78   10845.96   1171.78   0.0000     0.0000    33.465  1.8200 ?       ?      0.000000       1.819952  
1 1 1 -18 -2  12 o 36.707  1.7998 13041.70   1271.97   13041.70   1271.97   0.0000     0.0000    36.707  1.7998 ?       ?      0.000000       1.799809  
1 1 1 -18 -2  13 o 72.119  2.7380 50295.20   3806.46   50295.20   3806.46   0.0000     0.0000    72.119  2.7380 ?       ?      0.000000       2.737979  
1 1 1 -18 -2  14 o 144.388 4.2904 201485.59  11950.26  201485.59  11950.26  0.0000     0.0000    144.388 4.2904 ?       ?      0.000000       4.290412  
1 1 1 -18 -2  15 o 34.290  2.2994 11404.91   1513.93   11404.91   1513.93   0.0000     0.0000    34.290  2.2994 ?       ?      0.000000       2.299438  
1 1 1 -18 -2  16 o 57.207  2.5187 31662.46   2775.78   31662.46   2775.78   0.0000     0.0000    57.207  2.5187 ?       ?      0.000000       2.518656  
1 1 1 -18 -2  17 o 71.924  2.5816 50016.30   3580.03   50016.30   3580.03   0.0000     0.0000    71.924  2.5816 ?       ?      0.000000       2.581579  
1 1 1 -18 -2  18 o 67.553  2.4774 44123.93   3226.51   44123.93   3226.51   0.0000     0.0000    67.553  2.4774 ?       ?      0.000000       2.477388  
1 1 1 -18 -2  19 o 70.059  2.7225 47466.53   3676.58   47466.53   3676.58   0.0000     0.0000    70.059  2.7225 ?       ?      0.000000       2.722549  
1 1 1 -18 -2  20 o 56.755  2.5451 31165.63   2782.48   31165.63   2782.48   0.0000     0.0000    56.755  2.5451 ?       ?      0.000000       2.545107  
1 1 1 -18 -2  21 f 36.303  2.0596 12766.96   1438.03   12766.96   1438.03   0.0000     0.0000    36.303  2.0596 ?       ?      0.000000       2.059576  
1 1 1 -18 -2  22 o 79.967  2.8699 61827.69   4424.85   61827.69   4424.85   0.0000     0.0000    79.967  2.8699 ?       ?      0.000000       2.869862  
1 1 1 -18 -2  23 o 82.807  2.8365 66288.81   4529.41   66288.81   4529.41   0.0000     0.0000    82.807  2.8365 ?       ?      0.000000       2.836535  
1 1 1 -18 -2  24 o 53.750  2.5209 27958.27   2609.44   27958.27   2609.44   0.0000     0.0000    53.750  2.5209 ?       ?      0.000000       2.520874  
1 1 1 -18 -2  25 o 31.799  2.4529 9822.10    1494.73   9822.10    1494.73   0.0000     0.0000    31.799  2.4529 ?       ?      0.000000       2.452938  
1 1 1 -18 -2  26 o 10.753  3.3969 1097.44    789.234   1097.44    789.234   0.0000     0.0000    10.753  3.3969 ?       ?      0.000000       3.396878  
1 1 1 -18 -2  27 o 21.316  2.7121 4458.42    1091.21   4458.42    1091.21   0.0000     0.0000    21.316  2.7121 ?       ?      0.000000       2.712084  
1 1 1 -18 -2  28 o 94.521  3.1275 86363.56   5701.12   86363.56   5701.12   0.0000     0.0000    94.521  3.1275 ?       ?      0.000000       3.127524  
1 1 1 -18 -1  1  o 108.204 4.8422 113281.40  10092.88  0.0000     0.0000    113281.40  10092.88  ?       ?      108.204 4.8422 0.000000       4.842193  
1 1 1 -18 -1  2  o 12.468  2.4725 1554.26    574.329   993.677    803.297   2140.47    821.454   10.411  3.4390 14.620  3.0097 -4.209203      4.569997  
1 1 1 -18 -1  3  o 37.649  2.3098 13738.32   1671.35   13103.79   2356.30   14380.82   2371.05   36.684  3.3634 38.457  3.2222 -1.772415      4.657745  
1 1 1 -18 -1  4  o 69.301  2.7003 46444.83   3606.99   49083.43   5096.39   43796.55   5105.74   71.199  3.7193 67.231  3.9498 3.967957       5.425345  
1 1 1 -18 -1  5  o 74.896  2.7842 54239.80   4020.01   50409.09   5677.12   58092.29   5693.22   72.137  4.0919 77.470  3.8171 -5.333054      5.595894  
1 1 1 -18 -1  6  o 75.571  2.7957 55220.70   4073.11   59774.38   5754.92   50650.10   5765.60   78.587  3.8032 72.307  4.1463 6.280304       5.626400  
1 1 1 -18 -1  7  o 62.806  2.5971 38154.50   3143.25   39923.90   4441.53   36379.18   4448.95   64.200  3.5967 61.264  3.7787 2.936638       5.216806  
1 1 1 -18 -1  8  o 125.675 3.7505 152646.80  9092.50   152646.80  9092.50   0.0000     0.0000    125.675 3.7505 ?       ?      0.000000       3.750498  
1 1 1 -18 -1  9  o 92.932  3.1079 83485.82   5569.96   83485.82   5569.96   0.0000     0.0000    92.932  3.1079 ?       ?      0.000000       3.107922  
1 1 1 -18 -1  10 o 102.194 3.2811 100947.60  6467.07   100947.60  6467.07   0.0000     0.0000    102.194 3.2811 ?       ?      0.000000       3.281079  
1 1 1 -18 -1  11 o 35.328  2.3127 12103.38   1569.18   12103.38   1569.18   0.0000     0.0000    35.328  2.3127 ?       ?      0.000000       2.312668  
1 1 1 -18 -1  12 o 67.616  2.6691 44215.75   3478.52   44215.75   3478.52   0.0000     0.0000    67.616  2.6691 ?       ?      0.000000       2.669121  
1 1 1 -18 -1  13 o 93.128  3.0993 83837.90   5566.26   83837.90   5566.26   0.0000     0.0000    93.128  3.0993 ?       ?      0.000000       3.099271  
1 1 1 -18 -1  14 o 82.661  2.9122 66060.63   4641.67   66060.63   4641.67   0.0000     0.0000    82.661  2.9122 ?       ?      0.000000       2.912202  
1 1 1 -18 -1  15 o 102.375 3.2713 101304.50  6459.29   101304.50  6459.29   0.0000     0.0000    102.375 3.2713 ?       ?      0.000000       3.271297  
1 1 1 -18 -1  16 o 41.416  1.8891 16597.52   1506.96   16597.52   1506.96   0.0000     0.0000    41.416  1.8891 ?       ?      0.000000       1.889058  
1 1 1 -18 -1  17 o 112.408 3.4684 122125.80  7520.42   122125.80  7520.42   0.0000     0.0000    112.408 3.4684 ?       ?      0.000000       3.468449  
1 1 1 -18 -1  18 o 90.463  4.3351 79203.12   7551.49   79203.12   7551.49   0.0000     0.0000    90.463  4.3351 ?       ?      0.000000       4.335063  
1 1 1 -18 -1  19 o 67.377  2.4702 43893.54   3208.75   43893.54   3208.75   0.0000     0.0000    67.377  2.4702 ?       ?      0.000000       2.470205  
1 1 1 -18 -1  20 o 45.183  2.4281 19769.92   2110.89   19769.92   2110.89   0.0000     0.0000    45.183  2.4281 ?       ?      0.000000       2.428052  
1 1 1 -18 -1  21 o 44.082  2.4191 18820.52   2051.50   18820.52   2051.50   0.0000     0.0000    44.082  2.4191 ?       ?      0.000000       2.419057  
1 1 1 -18 -1  22 o 58.350  2.2932 32927.02   2579.13   32927.02   2579.13   0.0000     0.0000    58.350  2.2932 ?       ?      0.000000       2.293237  
1 1 1 -18 -1  23 o 53.670  2.5023 27874.19   2586.47   27874.19   2586.47   0.0000     0.0000    53.670  2.5023 ?       ?      0.000000       2.502330  
1 1 1 -18 -1  24 o 97.454  3.1845 91803.48   5985.24   91803.48   5985.24   0.0000     0.0000    97.454  3.1845 ?       ?      0.000000       3.184471  
1 1 1 -18 -1  25 o 47.378  2.4596 21733.40   2242.74   21733.40   2242.74   0.0000     0.0000    47.378  2.4596 ?       ?      0.000000       2.459569  
1 1 1 -18 -1  26 o 30.203  2.0944 8850.75    1214.04   8850.75    1214.04   0.0000     0.0000    30.203  2.0944 ?       ?      0.000000       2.094363  
1 1 1 -18 -1  27 o 27.746  2.4949 7493.98    1322.62   7493.98    1322.62   0.0000     0.0000    27.746  2.4949 ?       ?      0.000000       2.494905  
1 1 1 -18 -1  28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 0   1  o 101.397 3.2655 99380.27   6386.18   96628.03   8991.58   102181.80  9071.79   99.926  4.6723 102.768 4.5825 -2.841698      6.544448  
1 1 1 -18 0   2  o 98.578  3.2153 93934.08   6112.88   95986.22   8614.05   91852.26   8676.12   99.601  4.4899 97.422  4.6247 2.179192       6.445652  
1 1 1 -18 0   3  o 109.323 3.4236 115517.50  7219.11   117135.60  10188.82  113886.20  10230.04  110.035 4.8063 108.491 4.8952 1.543900       6.860321  
1 1 1 -18 0   4  o 105.462 3.3434 107505.10  6800.90   100652.70  9604.84   114395.00  9631.07   101.980 4.8912 108.747 4.5963 -6.766953      6.711914  
1 1 1 -18 0   5  o 82.057  2.9067 65099.67   4598.96   63439.44   6493.82   66770.25   6514.04   80.948  4.1680 83.056  4.0736 -2.108025      5.828088  
1 1 1 -18 0   6  o 28.276  2.2679 7769.94    1228.07   9004.33    1740.36   6545.72    1733.18   30.389  3.0048 25.791  3.5759 4.598108       4.670705  
1 1 1 -18 0   7  o 65.434  2.6337 41410.71   3321.37   43629.07   4693.02   39184.56   4701.24   67.120  3.6341 63.586  3.8464 3.533649       5.291615  
1 1 1 -18 0   8  o 83.262  2.9255 67023.09   4696.83   70232.21   6638.75   63807.03   6645.91   85.188  4.0469 81.178  4.2541 4.009979       5.871490  
1 1 1 -18 0   9  o 83.128  2.9285 66808.34   4693.98   66808.34   4693.98   0.0000     0.0000    83.128  2.9285 ?       ?      0.000000       2.928493  
1 1 1 -18 0   10 o 51.142  2.4510 25313.53   2413.70   25313.53   2413.70   0.0000     0.0000    51.142  2.4510 ?       ?      0.000000       2.450992  
1 1 1 -18 0   11 o 74.823  2.7892 54133.85   4023.23   54133.85   4023.23   0.0000     0.0000    74.823  2.7892 ?       ?      0.000000       2.789158  
1 1 1 -18 0   12 o 28.157  2.2935 7706.54    1236.39   7706.54    1236.39   0.0000     0.0000    28.157  2.2935 ?       ?      0.000000       2.293536  
1 1 1 -18 0   13 o 31.035  1.7502 9330.08    1044.71   9330.08    1044.71   0.0000     0.0000    31.035  1.7502 ?       ?      0.000000       1.750157  
1 1 1 -18 0   14 o 35.423  2.3041 12167.47   1567.68   12167.47   1567.68   0.0000     0.0000    35.423  2.3041 ?       ?      0.000000       2.304127  
1 1 1 -18 0   15 o 78.534  2.8383 59631.84   4297.57   59631.84   4297.57   0.0000     0.0000    78.534  2.8383 ?       ?      0.000000       2.838260  
1 1 1 -18 0   16 o 30.116  2.2856 8807.94    1319.36   8807.94    1319.36   0.0000     0.0000    30.116  2.2856 ?       ?      0.000000       2.285592  
1 1 1 -18 0   17 o 96.694  3.1629 90378.53   5898.29   90378.53   5898.29   0.0000     0.0000    96.694  3.1629 ?       ?      0.000000       3.162862  
1 1 1 -18 0   18 o 57.379  2.5242 31852.50   2790.21   31852.50   2790.21   0.0000     0.0000    57.379  2.5242 ?       ?      0.000000       2.524170  
1 1 1 -18 0   19 o 55.804  2.5262 30131.90   2715.45   30131.90   2715.45   0.0000     0.0000    55.804  2.5262 ?       ?      0.000000       2.526217  
1 1 1 -18 0   20 o 26.934  2.4466 7062.75    1258.73   7062.75    1258.73   0.0000     0.0000    26.934  2.4466 ?       ?      0.000000       2.446579  
1 1 1 -18 0   21 o 16.450  2.7635 2684.48    846.825   2684.48    846.825   0.0000     0.0000    16.450  2.7635 ?       ?      0.000000       2.763501  
1 1 1 -18 0   22 o 26.072  1.7482 6593.21    875.120   6593.21    875.120   0.0000     0.0000    26.072  1.7482 ?       ?      0.000000       1.748158  
1 1 1 -18 0   23 o 48.079  2.0815 22362.40   1928.12   22362.40   1928.12   0.0000     0.0000    48.079  2.0815 ?       ?      0.000000       2.081525  
1 1 1 -18 0   24 o 64.849  2.6433 40675.41   3303.43   40675.41   3303.43   0.0000     0.0000    64.849  2.6433 ?       ?      0.000000       2.643264  
1 1 1 -18 0   25 f 62.910  2.6169 38281.39   3172.38   38281.39   3172.38   0.0000     0.0000    62.910  2.6169 ?       ?      0.000000       2.616895  
1 1 1 -18 0   26 o 29.758  2.4640 8609.50    1403.37   8609.50    1403.37   0.0000     0.0000    29.758  2.4640 ?       ?      0.000000       2.464018  
1 1 1 -18 0   27 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 1   1  o 60.684  2.5747 35623.04   3010.53   37427.59   4228.33   33767.78   4287.33   62.158  3.5371 59.015  3.7817 3.142689       5.178034  
1 1 1 -18 1   2  o 223.790 5.9434 483933.91  25663.97  481012.09  36254.86  486868.50  36333.93  223.032 8.4324 224.389 8.3994 -1.356766      11.90190  
1 1 1 -18 1   3  o 153.174 4.3415 226735.80  12829.84  229772.70  18118.40  223681.59  18169.98  154.138 6.0987 152.074 6.1999 2.064087       8.696699  
1 1 1 -18 1   4  o 118.603 3.6097 135954.09  8258.23   142857.09  11662.05  129011.10  11695.82  121.531 4.9794 115.469 5.2587 6.062355       7.242143  
1 1 1 -18 1   5  o 83.121  2.9262 66796.92   4689.94   61344.69   6619.49   72292.51   6645.75   79.588  4.3229 86.434  3.9921 -6.845650      5.884295  
1 1 1 -18 1   6  o 21.045  2.2908 4327.44    916.060   4772.97    1299.07   3886.77    1291.96   22.011  3.1455 19.768  3.5130 2.242977       4.715417  
1 1 1 -18 1   7  o 57.860  2.2378 32374.70   2495.80   30430.33   3178.91   35499.04   4029.67   56.060  2.9466 60.534  3.4614 -4.473862      4.545758  
1 1 1 -18 1   8  o 78.611  2.8430 59748.98   4309.02   58559.09   6090.33   60941.65   6097.41   77.768  4.0693 79.343  3.9921 -1.574455      5.700567  
1 1 1 -18 1   9  o 81.295  4.0970 63977.83   6411.52   63977.83   6411.52   0.0000     0.0000    81.295  4.0970 ?       ?      0.000000       4.097031  
1 1 1 -18 1   10 o 40.295  1.8695 15712.09   1450.86   15712.09   1450.86   0.0000     0.0000    40.295  1.8695 ?       ?      0.000000       1.869518  
1 1 1 -18 1   11 o 129.454 3.8298 161961.70  9564.05   161961.70  9564.05   0.0000     0.0000    129.454 3.8298 ?       ?      0.000000       3.829779  
1 1 1 -18 1   12 o 75.843  2.8035 55619.34   4099.15   55619.34   4099.15   0.0000     0.0000    75.843  2.8035 ?       ?      0.000000       2.803469  
1 1 1 -18 1   13 o 109.167 3.4437 115190.80  7251.10   115190.80  7251.10   0.0000     0.0000    109.167 3.4437 ?       ?      0.000000       3.443695  
1 1 1 -18 1   14 o 23.830  2.3071 5534.72    1048.47   5534.72    1048.47   0.0000     0.0000    23.830  2.3071 ?       ?      0.000000       2.307090  
1 1 1 -18 1   15 o 68.553  2.4705 45438.19   3265.32   45438.19   3265.32   0.0000     0.0000    68.553  2.4705 ?       ?      0.000000       2.470464  
1 1 1 -18 1   16 o 36.816  2.3056 13139.62   1631.04   13139.62   1631.04   0.0000     0.0000    36.816  2.3056 ?       ?      0.000000       2.305576  
1 1 1 -18 1   17 o 34.215  2.2891 11354.76   1503.87   11354.76   1503.87   0.0000     0.0000    34.215  2.2891 ?       ?      0.000000       2.289107  
1 1 1 -18 1   18 o 81.836  2.8914 64749.00   4562.54   64749.00   4562.54   0.0000     0.0000    81.836  2.8914 ?       ?      0.000000       2.891441  
1 1 1 -18 1   19 o 84.887  2.9541 69664.71   4835.36   69664.71   4835.36   0.0000     0.0000    84.887  2.9541 ?       ?      0.000000       2.954050  
1 1 1 -18 1   20 o 65.675  2.6476 41715.85   3351.12   41715.85   3351.12   0.0000     0.0000    65.675  2.6476 ?       ?      0.000000       2.647607  
1 1 1 -18 1   21 o 38.257  2.3854 14187.40   1753.64   14187.40   1753.64   0.0000     0.0000    38.257  2.3854 ?       ?      0.000000       2.385445  
1 1 1 -18 1   22 o 36.890  1.9420 13177.22   1378.68   13177.22   1378.68   0.0000     0.0000    36.890  1.9420 ?       ?      0.000000       1.942027  
1 1 1 -18 1   23 o 49.730  2.4428 23937.60   2338.89   23937.60   2338.89   0.0000     0.0000    49.730  2.4428 ?       ?      0.000000       2.442835  
1 1 1 -18 1   24 f 33.444  2.3955 10855.49   1536.92   10855.49   1536.92   0.0000     0.0000    33.444  2.3955 ?       ?      0.000000       2.395482  
1 1 1 -18 1   25 o 95.035  3.1336 87304.63   5743.34   87304.63   5743.34   0.0000     0.0000    95.035  3.1336 ?       ?      0.000000       3.133618  
1 1 1 -18 1   26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 1   27 o 16.313  2.4745 2628.10    755.151   2628.10    755.151   0.0000     0.0000    16.313  2.4745 ?       ?      0.000000       2.474546  
1 1 1 -18 2   1  o 16.518  1.7671 2664.62    554.935   2804.26    1027.54   2607.13    659.360   16.751  3.2938 16.291  2.1481 0.4599380      3.932356  
1 1 1 -18 2   2  o 110.520 3.4451 118060.20  7344.16   122312.10  10353.36  113753.80  10419.39  112.446 4.7786 108.424 4.9895 4.022156       6.908672  
1 1 1 -18 2   3  o 28.645  2.2675 7972.80    1244.17   7599.08    1748.52   8356.07    1770.72   27.857  3.3152 29.244  3.1868 -1.387457      4.598516  
1 1 1 -18 2   4  o 77.084  2.8311 57452.64   4207.28   61838.90   5935.81   53024.21   5964.28   79.933  3.8566 73.985  4.1915 5.948387       5.695791  
1 1 1 -18 2   5  o 91.936  3.0344 81704.30   5380.21   75892.77   7457.95   88010.92   7769.13   88.546  4.3749 95.377  4.2285 -6.830238      6.084352  
1 1 1 -18 2   6  o 124.218 3.8208 149134.20  9154.82   154283.91  12560.05  143297.30  13371.78  126.299 5.1603 121.687 5.7060 4.612076       7.693315  
1 1 1 -18 2   7  o 71.918  2.7333 50014.91   3789.31   51575.74   5352.97   48447.14   5364.83   72.985  3.8110 70.723  3.9436 2.261757       5.484121  
1 1 1 -18 2   8  o 62.643  2.5904 37956.19   3127.02   37869.31   4420.38   38043.22   4424.16   62.516  3.6775 62.661  3.6721 -0.1441994     5.196990  
1 1 1 -18 2   9  o 48.510  2.4098 22778.90   2250.46   23880.06   3185.36   21681.50   3179.91   49.617  3.3438 47.255  3.5095 2.362099       4.847427  
1 1 1 -18 2   10 o 106.209 3.4064 109035.80  6977.88   109035.80  6977.88   0.0000     0.0000    106.209 3.4064 ?       ?      0.000000       3.406387  
1 1 1 -18 2   11 o 34.899  3.2763 11863.92   2182.27   11863.92   2182.27   0.0000     0.0000    34.899  3.2763 ?       ?      0.000000       3.276260  
1 1 1 -18 2   12 o 195.689 5.6210 370075.31  21220.65  370075.31  21220.65  0.0000     0.0000    195.689 5.6210 ?       ?      0.000000       5.620993  
1 1 1 -18 2   13 o 128.893 3.9462 160569.41  9811.37   160569.41  9811.37   0.0000     0.0000    128.893 3.9462 ?       ?      0.000000       3.946242  
1 1 1 -18 2   14 o 80.529  2.8730 62699.12   4460.88   62699.12   4460.88   0.0000     0.0000    80.529  2.8730 ?       ?      0.000000       2.872981  
1 1 1 -18 2   15 o 133.814 4.0541 173062.80  10464.63  173062.80  10464.63  0.0000     0.0000    133.814 4.0541 ?       ?      0.000000       4.054081  
1 1 1 -18 2   16 o 105.665 3.3334 107918.40  6793.66   107918.40  6793.66   0.0000     0.0000    105.665 3.3334 ?       ?      0.000000       3.333388  
1 1 1 -18 2   17 o 98.825  3.2005 94403.53   6100.12   94403.53   6100.12   0.0000     0.0000    98.825  3.2005 ?       ?      0.000000       3.200479  
1 1 1 -18 2   18 o 75.014  2.7766 54409.39   4015.47   54409.39   4015.47   0.0000     0.0000    75.014  2.7766 ?       ?      0.000000       2.776620  
1 1 1 -18 2   19 o 53.366  2.4674 27558.45   2536.00   27558.45   2536.00   0.0000     0.0000    53.366  2.4674 ?       ?      0.000000       2.467358  
1 1 1 -18 2   20 o 63.435  2.3945 38911.79   2928.13   38911.79   2928.13   0.0000     0.0000    63.435  2.3945 ?       ?      0.000000       2.394469  
1 1 1 -18 2   21 o 53.519  2.1980 27704.11   2266.97   27704.11   2266.97   0.0000     0.0000    53.519  2.1980 ?       ?      0.000000       2.198036  
1 1 1 -18 2   22 o 35.587  1.8993 12263.26   1300.58   12263.26   1300.58   0.0000     0.0000    35.587  1.8993 ?       ?      0.000000       1.899316  
1 1 1 -18 2   23 o 55.058  2.4995 29331.66   2650.75   29331.66   2650.75   0.0000     0.0000    55.058  2.4995 ?       ?      0.000000       2.499492  
1 1 1 -18 2   24 o 50.056  2.4127 24250.03   2325.44   24250.03   2325.44   0.0000     0.0000    50.056  2.4127 ?       ?      0.000000       2.412703  
1 1 1 -18 2   25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 2   26 o 34.022  2.2724 11226.73   1484.47   11226.73   1484.47   0.0000     0.0000    34.022  2.2724 ?       ?      0.000000       2.272365  
1 1 1 -18 2   27 o 53.915  2.4569 28126.48   2551.38   28126.48   2551.38   0.0000     0.0000    53.915  2.4569 ?       ?      0.000000       2.456865  
1 1 1 -18 3   1  o 56.559  2.5189 30949.80   2744.46   32351.82   3854.42   29508.06   3908.64   57.779  3.4703 55.157  3.6906 2.621696       5.065953  
1 1 1 -18 3   2  o 52.741  2.0333 26899.16   2067.07   23779.57   3452.50   28642.24   2580.74   49.492  3.6376 54.408  2.4625 -4.915871      4.392763  
1 1 1 -18 3   3  f 68.460  2.6849 45325.90   3542.82   38494.07   4989.05   52275.38   5031.83   63.004  4.1230 73.492  3.5559 -10.48800      5.444560  
1 1 1 -18 3   4  f 20.952  2.2936 4289.74    912.919   3719.80    1284.08   4872.24    1298.16   19.320  3.5731 22.248  3.1059 -2.928102      4.734339  
1 1 1 -18 3   5  o 113.578 3.5520 124685.60  7781.58   111280.50  11182.95  137269.41  10834.93  107.215 5.4185 119.137 4.7186 -11.92199      7.185072  
1 1 1 -18 3   6  o 129.361 3.8238 161729.30  9542.32   155668.09  13477.55  167821.70  13512.27  126.850 5.5148 131.725 5.3226 -4.875694      7.664410  
1 1 1 -18 3   7  o 107.040 3.3679 110743.80  6953.43   111670.80  9821.45   109812.20  9845.87   107.435 4.7454 106.533 4.7979 0.9019089      6.748257  
1 1 1 -18 3   8  o 128.561 3.8021 159733.00  9429.34   158314.41  13328.01  161154.50  13342.19  127.930 5.4068 129.076 5.3641 -1.146217      7.616273  
1 1 1 -18 3   9  o 106.067 3.3462 108741.70  6845.83   118303.50  9681.82   99181.23   9681.13   110.594 4.5428 101.226 4.9674 9.368195       6.731422  
1 1 1 -18 3   10 o 104.553 3.3365 105661.20  6728.30   109883.90  9568.54   101531.30  9462.83   106.574 4.6603 102.429 4.7971 4.144913       6.688071  
1 1 1 -18 3   11 f 136.916 4.1357 181178.09  10922.91  181178.09  10922.91  0.0000     0.0000    136.916 4.1357 ?       ?      0.000000       4.135726  
1 1 1 -18 3   12 f 88.716  4.2833 76174.92   7316.79   76174.92   7316.79   0.0000     0.0000    88.716  4.2833 ?       ?      0.000000       4.283270  
1 1 1 -18 3   13 o 87.926  2.9400 74733.60   4985.16   74733.60   4985.16   0.0000     0.0000    87.926  2.9400 ?       ?      0.000000       2.939983  
1 1 1 -18 3   14 o 116.245 3.5481 130603.70  7955.88   130603.70  7955.88   0.0000     0.0000    116.245 3.5481 ?       ?      0.000000       3.548064  
1 1 1 -18 3   15 o 117.610 3.5727 133687.41  8105.37   133687.41  8105.37   0.0000     0.0000    117.610 3.5727 ?       ?      0.000000       3.572746  
1 1 1 -18 3   16 o 72.232  2.5599 50443.55   3565.23   50443.55   3565.23   0.0000     0.0000    72.232  2.5599 ?       ?      0.000000       2.559851  
1 1 1 -18 3   17 o 90.055  4.3148 78488.79   7482.19   78488.79   7482.19   0.0000     0.0000    90.055  4.3148 ?       ?      0.000000       4.314779  
1 1 1 -18 3   18 o 94.911  4.4415 87174.08   8118.50   87174.08   8118.50   0.0000     0.0000    94.911  4.4415 ?       ?      0.000000       4.441540  
1 1 1 -18 3   19 o 145.882 4.1698 205662.30  11735.37  205662.30  11735.37  0.0000     0.0000    145.882 4.1698 ?       ?      0.000000       4.169775  
1 1 1 -18 3   20 o 14.098  3.0452 1993.74    804.831   1993.74    804.831   0.0000     0.0000    14.098  3.0452 ?       ?      0.000000       3.045203  
1 1 1 -18 3   21 o 61.355  2.5890 36414.46   3060.86   36414.46   3060.86   0.0000     0.0000    61.355  2.5890 ?       ?      0.000000       2.589046  
1 1 1 -18 3   22 o 34.463  2.3651 11522.52   1564.58   11522.52   1564.58   0.0000     0.0000    34.463  2.3651 ?       ?      0.000000       2.365130  
1 1 1 -18 3   23 o 72.697  2.7299 51102.79   3825.76   51102.79   3825.76   0.0000     0.0000    72.697  2.7299 ?       ?      0.000000       2.729881  
1 1 1 -18 3   24 o 38.846  1.8307 14603.35   1369.52   14603.35   1369.52   0.0000     0.0000    38.846  1.8307 ?       ?      0.000000       1.830699  
1 1 1 -18 3   25 o 18.275  2.4182 3281.15    832.513   3281.15    832.513   0.0000     0.0000    18.275  2.4182 ?       ?      0.000000       2.418184  
1 1 1 -18 3   26 o 39.192  2.3084 14883.57   1739.45   14883.57   1739.45   0.0000     0.0000    39.192  2.3084 ?       ?      0.000000       2.308382  
1 1 1 -18 3   27 o 13.094  2.6571 1715.74    648.901   1715.74    648.901   0.0000     0.0000    13.094  2.6571 ?       ?      0.000000       2.657114  
1 1 1 -18 4   1  o 81.062  2.7794 63524.54   4344.58   59485.74   5870.46   68415.41   6460.10   78.392  3.8898 84.079  3.9899 -5.687065      5.572248  
1 1 1 -18 4   2  o 96.240  3.1597 89531.65   5864.71   77978.55   8258.47   101285.50  8329.90   89.737  4.7827 102.330 4.2242 -12.59319      6.381020  
1 1 1 -18 4   3  o 174.761 4.8169 295134.19  16241.55  295656.59  22939.85  294609.19  22998.29  174.850 6.8065 174.538 6.8362 0.3116150      9.646910  
1 1 1 -18 4   4  f 145.032 4.3664 203292.20  12215.87  204593.09  18182.07  202221.70  16492.88  145.416 6.4908 144.594 5.9188 0.8223419      8.784222  
1 1 1 -18 4   5  o 69.088  2.6990 46159.70   3594.18   47133.65   5074.15   45178.95   5091.78   69.764  3.7803 68.292  3.8767 1.471649       5.414737  
1 1 1 -18 4   6  o 65.933  2.6484 42044.71   3365.37   40480.87   4748.94   43622.35   4769.83   64.635  3.8216 67.112  3.6945 -2.476677      5.315422  
1 1 1 -18 4   7  o 101.858 3.2680 100285.00  6420.10   97992.73   9067.30   102589.60  9091.53   100.630 4.6785 102.973 4.5833 -2.342522      6.549431  
1 1 1 -18 4   8  o 141.279 4.0736 192892.41  11102.67  199242.59  15693.72  186529.50  15709.40  143.533 5.6728 138.863 5.8712 4.670334       8.164049  
1 1 1 -18 4   9  o 142.039 4.0880 194972.80  11202.06  196161.09  15840.83  193784.00  15843.39  142.413 5.7716 141.545 5.8083 0.8684540      8.188281  
1 1 1 -18 4   10 f 69.315  2.5156 46454.11   3361.78   41227.04   4436.18   53505.13   5152.36   65.246  3.5338 74.351  3.5990 -9.105301      5.043876  
1 1 1 -18 4   11 o 21.973  2.2773 4712.19    952.360   4712.19    952.360   0.0000     0.0000    21.973  2.2773 ?       ?      0.000000       2.277272  
1 1 1 -18 4   12 o 94.306  3.1293 85972.16   5691.39   85972.16   5691.39   0.0000     0.0000    94.306  3.1293 ?       ?      0.000000       3.129323  
1 1 1 -18 4   13 o 181.484 4.9665 318274.31  17390.44  318274.31  17390.44  0.0000     0.0000    181.484 4.9665 ?       ?      0.000000       4.966507  
1 1 1 -18 4   14 o 105.913 3.3456 108425.70  6834.57   108425.70  6834.57   0.0000     0.0000    105.913 3.3456 ?       ?      0.000000       3.345625  
1 1 1 -18 4   15 o 71.753  2.7256 49785.39   3769.93   49785.39   3769.93   0.0000     0.0000    71.753  2.7256 ?       ?      0.000000       2.725560  
1 1 1 -18 4   16 o 89.552  3.0288 77525.22   5230.49   77525.22   5230.49   0.0000     0.0000    89.552  3.0288 ?       ?      0.000000       3.028760  
1 1 1 -18 4   17 o 31.244  1.7048 9454.31    1024.78   9454.31    1024.78   0.0000     0.0000    31.244  1.7048 ?       ?      0.000000       1.704822  
1 1 1 -18 4   18 o 62.461  2.3103 37723.89   2782.00   37723.89   2782.00   0.0000     0.0000    62.461  2.3103 ?       ?      0.000000       2.310277  
1 1 1 -18 4   19 o 70.626  2.7035 48235.82   3680.57   48235.82   3680.57   0.0000     0.0000    70.626  2.7035 ?       ?      0.000000       2.703469  
1 1 1 -18 4   20 o 43.462  2.0296 18279.54   1698.87   18279.54   1698.87   0.0000     0.0000    43.462  2.0296 ?       ?      0.000000       2.029648  
1 1 1 -18 4   21 o 87.140  2.9913 73408.08   5026.50   73408.08   5026.50   0.0000     0.0000    87.140  2.9913 ?       ?      0.000000       2.991329  
1 1 1 -18 4   22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 4   23 o 75.982  2.7888 55821.39   4085.24   55821.39   4085.24   0.0000     0.0000    75.982  2.7888 ?       ?      0.000000       2.788801  
1 1 1 -18 4   24 o 41.361  2.3315 16571.08   1854.79   16571.08   1854.79   0.0000     0.0000    41.361  2.3315 ?       ?      0.000000       2.331531  
1 1 1 -18 4   25 o 56.641  2.1763 31024.33   2376.18   31024.33   2376.18   0.0000     0.0000    56.641  2.1763 ?       ?      0.000000       2.176347  
1 1 1 -18 4   26 o 68.292  2.6557 45101.75   3495.76   45101.75   3495.76   0.0000     0.0000    68.292  2.6557 ?       ?      0.000000       2.655653  
1 1 1 -18 5   1  o 198.126 5.3501 379312.31  20451.96  373281.09  28887.68  385373.31  28959.34  196.468 7.6281 199.633 7.5250 -3.165497      10.71510  
1 1 1 -18 5   2  o 51.229  2.4495 25399.79   2416.39   26270.56   3393.02   24503.67   3442.09   52.049  3.3941 50.248  3.5703 1.800724       4.926139  
1 1 1 -18 5   3  o 131.659 4.0168 167535.20  10201.22  166562.00  13892.87  168673.91  15027.21  131.222 5.4944 132.035 5.9083 -0.8128662     8.068185  
1 1 1 -18 5   4  o 99.407  3.2133 95519.02   6160.72   90113.39   8662.04   101052.70  8764.01   96.491  4.6622 102.203 4.4510 -5.711380      6.445689  
1 1 1 -18 5   5  o 109.366 3.4197 115607.60  7213.77   108240.10  10191.43  123005.30  10212.23  105.757 5.0042 112.768 4.6996 -7.010963      6.864952  
1 1 1 -18 5   6  f 119.449 3.7062 137905.59  8539.10   141178.91  11784.84  134287.41  12390.11  120.810 5.0624 117.802 5.4611 3.008606       7.446527  
1 1 1 -18 5   7  f 155.514 4.3865 233714.59  13160.92  231090.91  18599.56  236345.59  18625.18  154.574 6.2435 156.327 6.1815 -1.752808      8.785923  
1 1 1 -18 5   8  o 144.105 4.1357 200686.00  11497.61  202675.50  16250.86  198692.09  16269.30  144.760 5.8249 143.326 5.8904 1.434631       8.284034  
1 1 1 -18 5   9  o 170.318 4.9892 280346.59  16392.82  269684.09  24860.38  288549.09  21804.86  166.941 7.7321 172.742 6.5481 -5.801315      10.13224  
1 1 1 -18 5   10 o 153.442 4.3353 227528.41  12833.88  243054.59  18154.37  212017.59  18145.34  158.543 5.9398 148.042 6.3616 10.50096       8.703503  
1 1 1 -18 5   11 o 40.839  1.7583 16134.22   1383.46   13482.36   2521.38   17276.47   1654.80   37.197  3.5531 42.250  2.0341 -5.052574      4.094104  
1 1 1 -18 5   12 o 36.278  1.7507 12738.21   1222.91   12738.21   1222.91   0.0000     0.0000    36.278  1.7507 ?       ?      0.000000       1.750655  
1 1 1 -18 5   13 f 112.206 3.4742 121689.00  7519.35   121689.00  7519.35   0.0000     0.0000    112.206 3.4742 ?       ?      0.000000       3.474211  
1 1 1 -18 5   14 f 52.858  2.4671 27037.35   2511.43   27037.35   2511.43   0.0000     0.0000    52.858  2.4671 ?       ?      0.000000       2.467067  
1 1 1 -18 5   15 o 18.217  2.3826 3259.04    818.128   3259.04    818.128   0.0000     0.0000    18.217  2.3826 ?       ?      0.000000       2.382578  
1 1 1 -18 5   16 o 115.476 3.5290 128880.00  7860.78   128880.00  7860.78   0.0000     0.0000    115.476 3.5290 ?       ?      0.000000       3.529032  
1 1 1 -18 5   17 o 35.257  2.2887 12053.68   1549.93   12053.68   1549.93   0.0000     0.0000    35.257  2.2887 ?       ?      0.000000       2.288695  
1 1 1 -18 5   18 f 100.207 3.2287 97062.14   6240.03   97062.14   6240.03   0.0000     0.0000    100.207 3.2287 ?       ?      0.000000       3.228676  
1 1 1 -18 5   19 o 50.414  2.4250 24598.24   2354.03   24598.24   2354.03   0.0000     0.0000    50.414  2.4250 ?       ?      0.000000       2.424973  
1 1 1 -18 5   20 o 110.398 3.4308 117799.20  7305.63   117799.20  7305.63   0.0000     0.0000    110.398 3.4308 ?       ?      0.000000       3.430786  
1 1 1 -18 5   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 5   22 o 58.943  2.5296 33609.87   2872.80   33609.87   2872.80   0.0000     0.0000    58.943  2.5296 ?       ?      0.000000       2.529615  
1 1 1 -18 5   23 o 21.229  2.3320 4404.06    940.319   4404.06    940.319   0.0000     0.0000    21.229  2.3320 ?       ?      0.000000       2.331980  
1 1 1 -18 5   24 o 127.086 3.7656 156089.70  9231.81   156089.70  9231.81   0.0000     0.0000    127.086 3.7656 ?       ?      0.000000       3.765647  
1 1 1 -18 5   25 o 41.403  1.8610 16586.24   1484.26   16586.24   1484.26   0.0000     0.0000    41.403  1.8610 ?       ?      0.000000       1.861043  
1 1 1 -18 5   26 o 34.528  2.2848 11562.13   1514.92   11562.13   1514.92   0.0000     0.0000    34.528  2.2848 ?       ?      0.000000       2.284757  
1 1 1 -18 6   1  o 121.958 3.7564 143757.59  8836.67   163432.41  12169.17  121810.40  12852.71  130.007 4.8554 112.158 5.9552 17.84873       7.683700  
1 1 1 -18 6   2  o 97.827  3.1999 92508.38   6037.23   95301.86   8508.10   89675.35   8568.09   99.246  4.4504 96.258  4.6226 2.988449       6.416725  
1 1 1 -18 6   3  o 157.366 4.4328 239314.09  13458.18  249059.50  18999.84  229500.91  19065.83  160.485 6.1417 154.033 6.4234 6.451355       8.887101  
1 1 1 -18 6   4  o 127.007 3.8974 155905.00  9548.06   151692.80  13960.07  159607.50  13088.08  125.204 5.7892 128.457 5.2871 -3.253258      7.840134  
1 1 1 -18 6   5  o 122.362 3.7905 144713.59  8946.33   147884.30  13018.83  141876.59  12314.58  123.634 5.4661 121.100 5.2783 2.534019       7.598593  
1 1 1 -18 6   6  o 66.025  2.3857 42148.98   3036.95   43373.85   3947.24   40372.07   4754.25   66.952  3.0609 64.547  3.8312 2.404434       4.903805  
1 1 1 -18 6   7  o 146.355 4.6351 207038.09  13084.23  207714.00  18503.59  206362.30  18504.21  146.521 6.5558 146.041 6.5778 0.4794769      9.286916  
1 1 1 -18 6   8  o 66.350  3.7625 42646.21   4801.37   0.0000     0.0000    42646.21   4801.37   ?       ?      66.350  3.7625 0.000000       3.762495  
1 1 1 -18 6   9  o 182.843 4.9939 323058.31  17617.48  334650.19  24914.27  311465.09  24915.49  186.034 6.9469 179.455 7.2039 6.579483       10.00776  
1 1 1 -18 6   10 o 116.769 3.5577 131782.50  8013.35   140671.91  11337.78  122909.30  11327.41  120.600 4.8781 112.701 5.2186 7.899551       7.143473  
1 1 1 -18 6   11 o 39.363  1.8458 14994.45   1399.21   14111.96   1681.67   16979.83   2522.35   38.160  2.2925 41.816  3.1465 -3.655556      3.893094  
1 1 1 -18 6   12 o 12.314  2.6238 1520.30    604.847   1520.30    604.847   0.0000     0.0000    12.314  2.6238 ?       ?      0.000000       2.623800  
1 1 1 -18 6   13 o 136.206 3.9705 179292.91  10432.89  179292.91  10432.89  0.0000     0.0000    136.206 3.9705 ?       ?      0.000000       3.970467  
1 1 1 -18 6   14 o 59.352  2.5529 34077.73   2919.29   34077.73   2919.29   0.0000     0.0000    59.352  2.5529 ?       ?      0.000000       2.552882  
1 1 1 -18 6   15 o 49.569  2.4218 23782.68   2311.30   23782.68   2311.30   0.0000     0.0000    49.569  2.4218 ?       ?      0.000000       2.421759  
1 1 1 -18 6   16 o 63.536  3.0365 39069.36   3715.03   39069.36   3715.03   0.0000     0.0000    63.536  3.0365 ?       ?      0.000000       3.036465  
1 1 1 -18 6   17 o 94.480  3.0819 86285.49   5615.62   86285.49   5615.62   0.0000     0.0000    94.480  3.0819 ?       ?      0.000000       3.081850  
1 1 1 -18 6   18 o 117.772 3.6609 134061.59  8316.43   134061.59  8316.43   0.0000     0.0000    117.772 3.6609 ?       ?      0.000000       3.660936  
1 1 1 -18 6   19 o 81.156  2.7473 63671.16   4299.65   63671.16   4299.65   0.0000     0.0000    81.156  2.7473 ?       ?      0.000000       2.747307  
1 1 1 -18 6   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 6   21 o 55.276  2.4831 29562.60   2643.87   29562.60   2643.87   0.0000     0.0000    55.276  2.4831 ?       ?      0.000000       2.483056  
1 1 1 -18 6   22 o 56.290  2.4962 30656.38   2706.84   30656.38   2706.84   0.0000     0.0000    56.290  2.4962 ?       ?      0.000000       2.496205  
1 1 1 -18 6   23 o 87.940  3.0015 74760.86   5090.06   74760.86   5090.06   0.0000     0.0000    87.940  3.0015 ?       ?      0.000000       3.001550  
1 1 1 -18 6   24 o 71.625  2.7210 49607.95   3756.96   49607.95   3756.96   0.0000     0.0000    71.625  2.7210 ?       ?      0.000000       2.721037  
1 1 1 -18 6   25 o 21.092  2.3348 4348.46    935.149   4348.46    935.149   0.0000     0.0000    21.092  2.3348 ?       ?      0.000000       2.334815  
1 1 1 -18 6   26 o 55.290  2.4796 29578.01   2640.91   29578.01   2640.91   0.0000     0.0000    55.290  2.4796 ?       ?      0.000000       2.479599  
1 1 1 -18 7   1  o 101.852 3.2817 100274.70  6446.68   101176.10  9103.40   99367.83   9130.64   102.258 4.6217 101.335 4.6783 0.9224014      6.576186  
1 1 1 -18 7   2  o 128.489 3.8074 159555.09  9437.16   144447.50  13318.70  174788.00  13373.79  122.177 5.6601 134.442 5.1605 -12.26537      7.659503  
1 1 1 -18 7   3  o 125.257 3.7432 151633.41  9044.56   154499.70  12759.49  148738.70  12822.62  126.384 5.2391 123.995 5.3675 2.388313       7.500528  
1 1 1 -18 7   4  o 98.418  3.2044 93628.12   6082.32   87163.12   8579.85   100159.40  8623.71   94.893  4.6964 101.751 4.3990 -6.858170      6.434845  
1 1 1 -18 7   5  o 126.671 3.7702 155074.30  9212.65   149478.91  13017.03  160689.80  13040.30  124.301 5.4357 128.895 5.2497 -4.593307      7.556880  
1 1 1 -18 7   6  o 124.378 3.7244 149511.09  8935.91   150683.20  12633.97  148337.70  12640.59  124.810 5.2533 123.831 5.2980 0.9788361      7.460997  
1 1 1 -18 7   7  o 246.374 9.1687 586938.12  43548.46  586938.12  43548.46  0.0000     0.0000    246.374 9.1687 ?       ?      0.000000       9.168655  
1 1 1 -18 7   8  o 41.738  2.3445 16874.51   1882.20   15682.16   2661.27   18067.90   2662.41   40.150  3.4661 43.137  3.2191 -2.986324      4.730383  
1 1 1 -18 7   9  o 73.051  2.7526 51601.60   3876.29   50489.98   5483.69   52711.77   5480.12   72.203  3.9477 73.784  3.8593 -1.580849      5.520757  
1 1 1 -18 7   10 o 57.625  2.7971 32139.91   3103.51   32139.91   3103.51   0.0000     0.0000    57.625  2.7971 ?       ?      0.000000       2.797123  
1 1 1 -18 7   11 o 62.975  2.5928 38359.91   3146.63   35907.82   4457.51   40795.55   4442.53   60.862  3.8116 64.902  3.5580 -4.039738      5.214184  
1 1 1 -18 7   12 o 139.415 5.7165 187994.59  15358.38  187994.59  15358.38  0.0000     0.0000    139.415 5.7165 ?       ?      0.000000       5.716495  
1 1 1 -18 7   13 f 63.713  2.6173 39263.63   3213.51   39263.63   3213.51   0.0000     0.0000    63.713  2.6173 ?       ?      0.000000       2.617257  
1 1 1 -18 7   14 o 117.823 3.6707 134176.70  8342.20   134176.70  8342.20   0.0000     0.0000    117.823 3.6707 ?       ?      0.000000       3.670735  
1 1 1 -18 7   15 o 64.456  2.6216 40182.70   3256.52   40182.70   3256.52   0.0000     0.0000    64.456  2.6216 ?       ?      0.000000       2.621624  
1 1 1 -18 7   16 o 81.632  2.8945 64427.53   4555.90   64427.53   4555.90   0.0000     0.0000    81.632  2.8945 ?       ?      0.000000       2.894469  
1 1 1 -18 7   17 o 44.085  1.9296 18802.48   1638.81   18802.48   1638.81   0.0000     0.0000    44.085  1.9296 ?       ?      0.000000       1.929572  
1 1 1 -18 7   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 7   19 o 53.837  2.4625 28045.37   2553.48   28045.37   2553.48   0.0000     0.0000    53.837  2.4625 ?       ?      0.000000       2.462503  
1 1 1 -18 7   20 o 44.181  2.3559 18901.70   2002.84   18901.70   2002.84   0.0000     0.0000    44.181  2.3559 ?       ?      0.000000       2.355897  
1 1 1 -18 7   21 o 49.613  2.4176 23824.64   2309.44   23824.64   2309.44   0.0000     0.0000    49.613  2.4176 ?       ?      0.000000       2.417620  
1 1 1 -18 7   22 o 32.920  2.2814 10514.76   1441.43   10514.76   1441.43   0.0000     0.0000    32.920  2.2814 ?       ?      0.000000       2.281386  
1 1 1 -18 7   23 o 47.604  2.3967 21937.76   2196.30   21937.76   2196.30   0.0000     0.0000    47.604  2.3967 ?       ?      0.000000       2.396706  
1 1 1 -18 7   24 o 33.327  2.2824 10775.12   1460.12   10775.12   1460.12   0.0000     0.0000    33.327  2.2824 ?       ?      0.000000       2.282404  
1 1 1 -18 7   25 o 37.724  2.3069 13792.72   1672.57   13792.72   1672.57   0.0000     0.0000    37.724  2.3069 ?       ?      0.000000       2.306861  
1 1 1 -18 8   1  o 94.324  3.1415 86005.59   5714.56   79639.15   8076.53   92388.09   8086.71   90.698  4.6263 97.721  4.2955 -7.022926      6.313005  
1 1 1 -18 8   2  o 128.436 3.8128 159424.91  9446.69   156073.70  13341.67  162794.20  13377.68  127.018 5.4516 129.733 5.3510 -2.714973      7.638942  
1 1 1 -18 8   3  o 50.281  2.4368 24470.01   2359.22   22995.11   3321.47   25971.80   3351.60   48.670  3.5584 51.752  3.3718 -3.082623      4.902158  
1 1 1 -18 8   4  o 82.513  2.9166 65824.63   4640.37   62366.45   6539.68   69331.45   6585.50   80.255  4.2344 84.639  4.0406 -4.384102      5.852920  
1 1 1 -18 8   5  o 127.973 3.7984 158278.00  9376.99   161056.41  13245.59  155486.59  13276.59  129.038 5.3267 126.779 5.4352 2.259354       7.610217  
1 1 1 -18 8   6  o 56.876  2.5199 31297.57   2760.96   30386.13   3901.01   32212.37   3908.18   55.979  3.6280 57.650  3.5272 -1.670780      5.059973  
1 1 1 -18 8   7  o 83.174  2.9317 66881.95   4701.64   65480.70   6649.84   68282.58   6648.40   82.241  4.2008 83.992  4.1112 -1.750031      5.877841  
1 1 1 -18 8   8  o 18.535  1.7685 3347.40    625.373   2979.74    733.239   4328.55    1197.83   17.425  2.2300 20.953  3.0496 -3.528635      3.777918  
1 1 1 -18 8   9  o 72.844  2.7517 51309.84   3864.01   49916.28   5469.99   52697.85   5459.09   71.790  3.9608 73.775  3.8449 -1.985168      5.520059  
1 1 1 -18 8   10 o 33.616  2.2746 10961.74   1467.95   13018.81   2085.90   8943.29    2066.23   36.598  2.9770 30.218  3.6121 6.379396       4.680749  
1 1 1 -18 8   11 o 60.926  2.2379 35891.43   2628.63   38348.91   3376.39   32109.89   4188.33   62.958  2.7839 57.541  3.7902 5.416962       4.702672  
1 1 1 -18 8   12 o 116.462 3.5520 131089.70  7979.44   130581.00  11297.05  131596.20  11272.24  116.180 5.0471 116.633 5.0162 -0.4528961     7.115877  
1 1 1 -18 8   13 o 201.034 5.7983 390569.59  22487.69  390569.59  22487.69  0.0000     0.0000    201.034 5.7983 ?       ?      0.000000       5.798296  
1 1 1 -18 8   14 o 131.457 3.8711 167009.30  9816.92   167009.30  9816.92   0.0000     0.0000    131.457 3.8711 ?       ?      0.000000       3.871118  
1 1 1 -18 8   15 o 44.741  2.3755 19383.68   2045.14   19383.68   2045.14   0.0000     0.0000    44.741  2.3755 ?       ?      0.000000       2.375452  
1 1 1 -18 8   16 o 92.414  3.0898 82558.36   5506.62   82558.36   5506.62   0.0000     0.0000    92.414  3.0898 ?       ?      0.000000       3.089786  
1 1 1 -18 8   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 8   18 o 90.739  3.0537 79593.16   5343.62   79593.16   5343.62   0.0000     0.0000    90.739  3.0537 ?       ?      0.000000       3.053744  
1 1 1 -18 8   19 o 49.097  2.4071 23332.13   2275.34   23332.13   2275.34   0.0000     0.0000    49.097  2.4071 ?       ?      0.000000       2.407057  
1 1 1 -18 8   20 o 49.767  2.4114 23972.25   2310.73   23972.25   2310.73   0.0000     0.0000    49.767  2.4114 ?       ?      0.000000       2.411400  
1 1 1 -18 8   21 o 52.874  2.4580 27053.87   2502.99   27053.87   2502.99   0.0000     0.0000    52.874  2.4580 ?       ?      0.000000       2.457954  
1 1 1 -18 8   22 o 17.216  2.4328 2918.71    786.328   2918.71    786.328   0.0000     0.0000    17.216  2.4328 ?       ?      0.000000       2.432810  
1 1 1 -18 8   23 o 77.060  2.8116 57416.59   4177.13   57416.59   4177.13   0.0000     0.0000    77.060  2.8116 ?       ?      0.000000       2.811557  
1 1 1 -18 8   24 o 50.755  2.4308 24932.03   2375.72   24932.03   2375.72   0.0000     0.0000    50.755  2.4308 ?       ?      0.000000       2.430790  
1 1 1 -18 8   25 o 18.268  2.4038 3277.96    827.457   3277.96    827.457   0.0000     0.0000    18.268  2.4038 ?       ?      0.000000       2.403757  
1 1 1 -18 9   1  o 137.416 4.1794 182506.00  11078.42  186477.20  16372.63  179152.50  15045.84  138.833 6.1216 136.090 5.7377 2.742615       8.390188  
1 1 1 -18 9   2  o 223.710 5.9468 483588.59  25669.05  488625.91  36293.94  478547.00  36309.12  224.795 8.3749 222.458 8.4670 2.337234       11.90919  
1 1 1 -18 9   3  o 72.704  2.7591 51114.46   3866.98   49507.07   5455.69   52737.31   5481.88   71.493  3.9670 73.802  3.8596 -2.308197      5.534768  
1 1 1 -18 9   4  o 131.841 3.8804 167988.09  9869.32   168211.70  13931.62  167762.80  13983.18  131.872 5.4823 131.695 5.5102 0.1775513      7.772945  
1 1 1 -18 9   5  o 114.461 3.5859 126630.70  7916.70   124784.40  11398.25  128351.50  11003.97  113.560 5.2113 115.186 4.9584 -1.626228      7.193253  
1 1 1 -18 9   6  o 85.248  2.7701 70246.38   4554.40   69228.88   6437.12   71266.26   6444.65   84.581  3.9518 85.821  3.8986 -1.240662      5.551209  
1 1 1 -18 9   7  o 134.096 3.9281 173780.91  10161.65  179429.80  14371.00  168132.30  14370.47  136.206 5.4745 131.834 5.6575 4.372574       7.872614  
1 1 1 -18 9   8  o 134.649 3.9406 175218.00  10236.00  170668.41  14479.88  179762.50  14471.89  132.826 5.6578 136.331 5.5080 -3.505280      7.896137  
1 1 1 -18 9   9  o 88.204  3.0180 75210.73   5133.25   73814.43   7268.35   76600.26   7250.70   87.325  4.3233 88.966  4.2323 -1.640953      6.050072  
1 1 1 -18 9   10 o 152.047 4.3066 223409.50  12632.78  237388.00  17883.46  209487.09  17847.51  156.682 5.9209 147.157 6.2946 9.524872       8.641695  
1 1 1 -18 9   11 o 92.598  3.0904 82886.59   5518.76   79882.36   7820.16   85867.18   7789.33   90.845  4.4712 94.203  4.2929 -3.357857      6.198418  
1 1 1 -18 9   12 o 150.130 4.2625 217814.91  12345.83  228049.00  17475.92  207618.80  17443.40  153.566 5.9037 146.503 6.1792 7.062103       8.546120  
1 1 1 -18 9   13 o 118.076 3.5950 134749.41  8188.17   134749.41  8188.17   0.0000     0.0000    118.076 3.5950 ?       ?      0.000000       3.595015  
1 1 1 -18 9   14 o 157.645 4.4357 240163.09  13491.06  240163.09  13491.06  0.0000     0.0000    157.645 4.4357 ?       ?      0.000000       4.435747  
1 1 1 -18 9   15 o 21.361  2.2801 4456.36    926.098   4456.36    926.098   0.0000     0.0000    21.361  2.2801 ?       ?      0.000000       2.280111  
1 1 1 -18 9   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 9   17 o 61.994  2.5801 37175.12   3082.25   37175.12   3082.25   0.0000     0.0000    61.994  2.5801 ?       ?      0.000000       2.580107  
1 1 1 -18 9   18 o 52.674  2.4532 26849.03   2488.69   26849.03   2488.69   0.0000     0.0000    52.674  2.4532 ?       ?      0.000000       2.453250  
1 1 1 -18 9   19 o 66.784  2.6524 43135.49   3414.15   43135.49   3414.15   0.0000     0.0000    66.784  2.6524 ?       ?      0.000000       2.652423  
1 1 1 -18 9   20 f 59.457  2.5424 34197.94   2912.54   34197.94   2912.54   0.0000     0.0000    59.457  2.5424 ?       ?      0.000000       2.542395  
1 1 1 -18 9   21 o 27.697  2.2789 7457.62    1208.18   7457.62    1208.18   0.0000     0.0000    27.697  2.2789 ?       ?      0.000000       2.278891  
1 1 1 -18 9   22 o 150.578 4.2761 219115.09  12422.10  219115.09  12422.10  0.0000     0.0000    150.578 4.2761 ?       ?      0.000000       4.276062  
1 1 1 -18 9   23 o 82.548  2.9082 65880.27   4628.98   65880.27   4628.98   0.0000     0.0000    82.548  2.9082 ?       ?      0.000000       2.908210  
1 1 1 -18 9   24 o 13.816  2.6026 1903.89    668.950   1903.89    668.950   0.0000     0.0000    13.816  2.6026 ?       ?      0.000000       2.602631  
1 1 1 -18 10  1  o 158.928 4.4747 244085.70  13720.09  232165.80  19405.86  255998.80  19400.43  154.923 6.5006 162.707 6.1854 -7.783234      8.973107  
1 1 1 -18 10  2  o 91.504  3.0917 80941.54   5455.60   86585.66   7719.38   75309.05   7711.41   94.599  4.2361 88.196  4.5428 6.403450       6.211400  
1 1 1 -18 10  3  o 126.989 3.7850 155854.09  9272.06   149943.09  13103.21  161782.30  13122.17  124.493 5.4634 129.332 5.2648 -4.838852      7.587239  
1 1 1 -18 10  4  o 155.907 4.4034 234896.70  13244.88  244997.09  18713.77  224758.80  18748.45  159.170 6.0992 152.433 6.3829 6.737625       8.828485  
1 1 1 -18 10  5  o 69.319  3.8206 46540.09   5094.93   46540.09   5094.93   0.0000     0.0000    69.319  3.8206 ?       ?      0.000000       3.820642  
1 1 1 -18 10  6  o 219.147 5.8341 464065.91  24668.94  458656.81  34873.94  469483.19  34900.36  217.785 8.3069 220.348 8.2159 -2.562454      11.68354  
1 1 1 -18 10  7  o 176.624 4.8592 301458.50  16558.90  294532.69  23414.40  308388.41  23421.25  174.510 6.9615 178.581 6.8036 -4.070068      9.734077  
1 1 1 -18 10  8  o 68.722  2.4782 45661.72   3283.58   43745.13   4309.00   48315.88   5070.80   67.225  3.3294 70.638  3.7303 -3.412979      5.000045  
1 1 1 -18 10  9  o 52.413  2.4632 26584.85   2486.29   23508.75   3523.21   29636.40   3509.12   49.200  3.7359 55.302  3.3007 -6.101822      4.985185  
1 1 1 -18 10  10 o 33.031  2.2731 10585.14   1441.19   8179.21    2048.52   12942.98   2027.94   28.860  3.7651 36.496  2.9011 -7.636219      4.753174  
1 1 1 -18 10  11 o 96.951  3.1697 90859.77   5926.75   100808.30  8406.87   81029.58   8356.74   102.086 4.2736 91.483  4.7463 10.60388       6.386826  
1 1 1 -18 10  12 o 99.431  3.2092 95563.35   6154.37   86530.30   8683.00   104682.60  8724.33   94.544  4.7711 104.030 4.3522 -9.486214      6.457883  
1 1 1 -18 10  13 o 69.776  2.7105 47083.09   3645.51   47083.09   3645.51   0.0000     0.0000    69.776  2.7105 ?       ?      0.000000       2.710508  
1 1 1 -18 10  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 10  15 o 16.829  2.3597 2788.20    745.851   2788.20    745.851   0.0000     0.0000    16.829  2.3597 ?       ?      0.000000       2.359659  
1 1 1 -18 10  16 o 30.976  2.2598 9314.61    1342.53   9314.61    1342.53   0.0000     0.0000    30.976  2.2598 ?       ?      0.000000       2.259752  
1 1 1 -18 10  17 o 17.411  2.3123 2978.67    758.302   2978.67    758.302   0.0000     0.0000    17.411  2.3123 ?       ?      0.000000       2.312329  
1 1 1 -18 10  18 o 91.824  3.0770 81507.86   5448.82   81507.86   5448.82   0.0000     0.0000    91.824  3.0770 ?       ?      0.000000       3.077023  
1 1 1 -18 10  19 o 27.050  2.2438 7114.00    1161.63   7114.00    1161.63   0.0000     0.0000    27.050  2.2438 ?       ?      0.000000       2.243847  
1 1 1 -18 10  20 o 32.520  2.2599 10261.05   1410.47   10261.05   1410.47   0.0000     0.0000    32.520  2.2599 ?       ?      0.000000       2.259927  
1 1 1 -18 10  21 o 45.658  2.3775 20183.86   2089.12   20183.86   2089.12   0.0000     0.0000    45.658  2.3775 ?       ?      0.000000       2.377490  
1 1 1 -18 10  22 o 65.888  2.6427 41986.82   3355.87   41986.82   3355.87   0.0000     0.0000    65.888  2.6427 ?       ?      0.000000       2.642709  
1 1 1 -18 10  23 o 109.839 3.4175 116609.40  7240.40   116609.40  7240.40   0.0000     0.0000    109.839 3.4175 ?       ?      0.000000       3.417471  
1 1 1 -18 11  1  o 209.330 5.6147 423424.91  22677.37  420073.09  32071.50  426776.41  32069.79  208.422 7.9827 210.083 7.9187 -1.661194      11.24405  
1 1 1 -18 11  2  o 106.554 3.3789 109742.20  6944.33   104503.00  9826.63   114969.00  9814.90   103.915 4.9105 109.016 4.6728 -5.100990      6.778462  
1 1 1 -18 11  3  o 141.518 4.0960 193547.59  11182.71  184844.00  15816.93  202246.30  15812.55  138.230 5.9389 144.613 5.6729 -6.382706      8.212955  
1 1 1 -18 11  4  o 172.663 6.7636 288312.69  22509.52  288312.69  22509.52  0.0000     0.0000    172.663 6.7636 ?       ?      0.000000       6.763608  
1 1 1 -18 11  5  o 115.130 3.5983 128114.90  7990.55   119928.10  11507.97  135736.41  11103.56  111.316 5.3690 118.463 4.8638 -7.147346      7.244505  
1 1 1 -18 11  6  o 23.271  2.2655 5278.91    1005.27   5487.11    1416.35   5067.56    1427.04   23.625  3.1854 22.663  3.3623 0.9620724      4.631668  
1 1 1 -18 11  7  o 66.764  2.6602 43109.88   3423.03   43664.13   4836.30   42553.51   4845.51   67.141  3.7447 66.276  3.8017 0.8653183      5.336301  
1 1 1 -18 11  8  o 97.295  3.1874 91506.07   5981.06   87638.70   8458.11   95374.13   8458.87   95.156  4.6164 99.285  4.4227 -4.128990      6.393091  
1 1 1 -18 11  9  o 37.034  2.3036 13294.74   1639.36   11456.05   2322.34   15121.03   2314.49   34.260  3.5620 39.454  3.0616 -5.193989      4.696927  
1 1 1 -18 11  10 o 97.730  3.1911 92325.53   6014.65   100565.80  8528.72   84172.47   8483.47   101.961 4.3413 93.246  4.7264 8.714989       6.417628  
1 1 1 -18 11  11 o 36.069  2.2842 12612.70   1582.94   15485.53   2256.44   9828.89    2221.21   39.938  2.9463 31.689  3.6990 8.248392       4.728956  
1 1 1 -18 11  12 o 64.095  3.7310 39803.01   4598.32   39803.01   4598.32   0.0000     0.0000    64.095  3.7310 ?       ?      0.000000       3.731021  
1 1 1 -18 11  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 11  14 o 109.670 3.4313 116251.90  7258.50   116251.90  7258.50   0.0000     0.0000    109.670 3.4313 ?       ?      0.000000       3.431342  
1 1 1 -18 11  15 o 64.145  2.6233 39796.77   3242.82   39796.77   3242.82   0.0000     0.0000    64.145  2.6233 ?       ?      0.000000       2.623305  
1 1 1 -18 11  16 o 26.254  2.2511 6704.50    1130.32   6704.50    1130.32   0.0000     0.0000    26.254  2.2511 ?       ?      0.000000       2.251059  
1 1 1 -18 11  17 o 51.821  2.4456 25988.48   2440.62   25988.48   2440.62   0.0000     0.0000    51.821  2.4456 ?       ?      0.000000       2.445629  
1 1 1 -18 11  18 o 26.763  2.2440 6965.00    1149.15   6965.00    1149.15   0.0000     0.0000    26.763  2.2440 ?       ?      0.000000       2.243985  
1 1 1 -18 11  19 o 14.354  2.4001 2043.41    641.825   2043.41    641.825   0.0000     0.0000    14.354  2.4001 ?       ?      0.000000       2.400069  
1 1 1 -18 11  20 o 126.354 3.7587 154298.91  9161.62   154298.91  9161.62   0.0000     0.0000    126.354 3.7587 ?       ?      0.000000       3.758687  
1 1 1 -18 11  21 o 13.919  2.4886 1927.58    644.394   1927.58    644.394   0.0000     0.0000    13.919  2.4886 ?       ?      0.000000       2.488633  
1 1 1 -18 11  22 o 79.144  2.8537 60562.63   4354.52   60562.63   4354.52   0.0000     0.0000    79.144  2.8537 ?       ?      0.000000       2.853660  
1 1 1 -18 11  23 o 59.426  2.5485 34163.08   2917.94   34163.08   2917.94   0.0000     0.0000    59.426  2.5485 ?       ?      0.000000       2.548461  
1 1 1 -18 12  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 12  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 12  3  o 70.466  2.7360 48018.74   3716.21   50858.59   5263.30   45195.64   5247.76   72.476  3.7734 68.298  3.9961 4.178307       5.496138  
1 1 1 -18 12  4  o 171.043 4.7443 282713.00  15656.28  258977.91  22143.74  306437.59  22138.90  163.618 7.0243 178.027 6.4500 -14.40897      9.536398  
1 1 1 -18 12  5  o 99.144  3.2310 95014.88   6178.06   95313.95   8733.22   94715.29   8740.99   99.247  4.5687 98.934  4.5874 0.3137131      6.474387  
1 1 1 -18 12  6  f 52.355  3.5076 26586.53   3526.02   0.0000     0.0000    26586.53   3526.02   ?       ?      52.355  3.5076 0.000000       3.507593  
1 1 1 -18 12  7  o 58.701  2.5430 33335.48   2876.06   32627.15   4062.41   34047.27   4072.34   58.014  3.6443 59.272  3.5742 -1.258255      5.104554  
1 1 1 -18 12  8  o 88.709  3.0281 76074.19   5179.92   76820.24   7322.64   75326.98   7328.37   89.092  4.2684 88.218  4.3146 0.8744125      6.069172  
1 1 1 -18 12  9  o 60.249  2.5646 35113.90   2977.18   38450.46   4214.76   31791.21   4205.98   63.007  3.4773 57.251  3.8261 5.755859       5.170127  
1 1 1 -18 12  10 o 35.751  2.2921 12392.54   1574.20   13321.00   2229.83   11470.00   2222.71   37.008  3.1498 34.297  3.4005 2.711357       4.635172  
1 1 1 -18 12  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 12  12 o 52.622  2.4648 26797.04   2497.90   22567.77   3556.28   30915.38   3509.33   48.190  3.8533 56.491  3.2302 -8.300510      5.028158  
1 1 1 -18 12  13 o 88.902  3.0420 76407.15   5215.16   76407.15   5215.16   0.0000     0.0000    88.902  3.0420 ?       ?      0.000000       3.042043  
1 1 1 -18 12  14 o 114.501 3.5312 126716.20  7799.12   126716.20  7799.12   0.0000     0.0000    114.501 3.5312 ?       ?      0.000000       3.531227  
1 1 1 -18 12  15 o 39.916  2.3373 15437.25   1793.81   15437.25   1793.81   0.0000     0.0000    39.916  2.3373 ?       ?      0.000000       2.337266  
1 1 1 -18 12  16 o 66.664  2.6576 42980.03   3414.55   42980.03   3414.55   0.0000     0.0000    66.664  2.6576 ?       ?      0.000000       2.657583  
1 1 1 -18 12  17 o 36.958  2.2943 13240.15   1629.49   13240.15   1629.49   0.0000     0.0000    36.958  2.2943 ?       ?      0.000000       2.294339  
1 1 1 -18 12  18 o 19.777  2.2743 3826.67    852.845   3826.67    852.845   0.0000     0.0000    19.777  2.2743 ?       ?      0.000000       2.274316  
1 1 1 -18 12  19 o 13.788  2.4201 1889.85    620.932   1889.85    620.932   0.0000     0.0000    13.788  2.4201 ?       ?      0.000000       2.420146  
1 1 1 -18 12  20 o 72.102  2.7365 50270.99   3803.51   50270.99   3803.51   0.0000     0.0000    72.102  2.7365 ?       ?      0.000000       2.736516  
1 1 1 -18 12  21 o 63.624  2.6081 39154.12   3197.85   39154.12   3197.85   0.0000     0.0000    63.624  2.6081 ?       ?      0.000000       2.608107  
1 1 1 -18 12  22 o 34.588  2.2948 11602.92   1524.19   11602.92   1524.19   0.0000     0.0000    34.588  2.2948 ?       ?      0.000000       2.294792  
1 1 1 -18 13  1  o 22.381  2.2674 4886.24    966.507   6054.01    1362.19   3702.37    1371.55   24.872  2.8897 19.243  3.8255 5.629436       4.794266  
1 1 1 -18 13  2  o 144.052 4.1511 200540.09  11536.18  209508.30  16312.52  191567.41  16316.74  147.187 5.7499 140.723 6.0179 6.464340       8.323213  
1 1 1 -18 13  3  o 137.203 4.0066 181926.70  10604.80  183854.00  15005.83  180003.80  14989.08  137.871 5.6478 136.415 5.7022 1.455963       8.025741  
1 1 1 -18 13  4  o 206.321 7.8558 411639.91  31244.32  0.0000     0.0000    411639.91  31244.32  ?       ?      206.321 7.8558 0.000000       7.855813  
1 1 1 -18 13  5  o 65.332  2.6564 41282.32   3344.57   41012.38   4734.14   41551.31   4725.74   65.062  3.7841 65.491  3.7522 -0.4293594     5.329003  
1 1 1 -18 13  6  o 88.753  3.0387 76150.85   5200.59   72142.01   7357.60   80153.51   7351.91   86.322  4.4283 91.012  4.1941 -4.690033      6.099201  
1 1 1 -18 13  7  o 108.495 3.4066 113776.10  7128.84   116537.20  10083.17  111016.50  10080.23  109.755 4.7685 107.113 4.8859 2.641563       6.827188  
1 1 1 -18 13  8  o 63.493  2.6126 38993.17   3196.69   38925.38   4517.98   39061.13   4523.63   63.383  3.7071 63.494  3.7052 -0.1109161     5.241334  
1 1 1 -18 13  9  o 65.352  3.7487 41375.15   4711.32   41375.15   4711.32   0.0000     0.0000    65.352  3.7487 ?       ?      0.000000       3.748713  
1 1 1 -18 13  10 o 102.978 4.6618 102606.20  9246.93   0.0000     0.0000    102606.20  9246.93   ?       ?      102.978 4.6618 0.000000       4.661794  
1 1 1 -18 13  11 f 32.184  2.2756 10051.60   1405.24   9605.10    2004.61   10483.01   1970.45   31.359  3.3625 32.798  3.1496 -1.438698      4.607172  
1 1 1 -18 13  12 o 69.994  2.7078 47376.93   3653.31   46120.09   5196.83   48604.89   5136.81   69.000  3.9161 70.848  3.7679 -1.848228      5.434396  
1 1 1 -18 13  13 o 37.943  2.3329 13953.85   1701.20   13953.85   1701.20   0.0000     0.0000    37.943  2.3329 ?       ?      0.000000       2.332939  
1 1 1 -18 13  14 o 22.568  2.2994 4968.94    988.152   4968.94    988.152   0.0000     0.0000    22.568  2.2994 ?       ?      0.000000       2.299360  
1 1 1 -18 13  15 o 59.788  2.5710 34580.05   2961.56   34580.05   2961.56   0.0000     0.0000    59.788  2.5710 ?       ?      0.000000       2.570959  
1 1 1 -18 13  16 o 24.944  2.2651 6057.44    1079.24   6057.44    1079.24   0.0000     0.0000    24.944  2.2651 ?       ?      0.000000       2.265069  
1 1 1 -18 13  17 o 110.037 3.4332 117031.70  7286.92   117031.70  7286.92   0.0000     0.0000    110.037 3.4332 ?       ?      0.000000       3.433249  
1 1 1 -18 13  18 o 106.583 3.3634 109800.90  6914.29   109800.90  6914.29   0.0000     0.0000    106.583 3.3634 ?       ?      0.000000       3.363374  
1 1 1 -18 13  19 o 64.984  2.6298 40844.01   3293.60   40844.01   3293.60   0.0000     0.0000    64.984  2.6298 ?       ?      0.000000       2.629845  
1 1 1 -18 13  20 o 33.372  2.2673 10803.24   1452.52   10803.24   1452.52   0.0000     0.0000    33.372  2.2673 ?       ?      0.000000       2.267258  
1 1 1 -18 13  21 o 38.249  2.3101 14178.03   1698.41   14178.03   1698.41   0.0000     0.0000    38.249  2.3101 ?       ?      0.000000       2.310068  
1 1 1 -18 14  1  o 166.849 4.9451 269047.00  15916.56  274931.31  24045.71  264458.31  21234.37  168.575 7.4041 165.359 6.6631 3.216721       9.960806  
1 1 1 -18 14  2  o 132.861 5.5357 170746.30  14172.61  170746.30  14172.61  0.0000     0.0000    132.861 5.5357 ?       ?      0.000000       5.535713  
1 1 1 -18 14  3  o 42.618  2.3684 17592.22   1941.64   17419.98   2745.50   17764.57   2746.29   42.339  3.3860 42.761  3.3524 -0.4220047     4.764804  
1 1 1 -18 14  4  o 113.140 3.5119 123722.00  7664.07   127256.70  10847.22  120198.50  10830.07  114.695 4.9085 111.456 5.0446 3.238190       7.038555  
1 1 1 -18 14  5  o 56.594  2.5366 30989.02   2765.30   30984.16   3919.97   30993.82   3901.53   56.531  3.6095 56.541  3.5916 -0.9983063E-02 5.091958  
1 1 1 -18 14  6  o 72.165  2.7627 50360.70   3843.20   47815.77   5446.21   52884.99   5424.07   70.254  4.0311 73.908  3.8131 -3.653450      5.548796  
1 1 1 -18 14  7  o 38.835  2.3346 14615.53   1742.81   14441.36   2458.72   14791.41   2470.74   38.528  3.3373 38.998  3.3119 -0.4697800     4.701740  
1 1 1 -18 14  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 14  9  o 113.009 3.4947 123436.10  7617.75   129500.30  10777.59  117381.90  10768.68  115.706 4.8338 110.139 5.0765 5.567566       7.009755  
1 1 1 -18 14  10 o 38.656  2.3271 14481.33   1729.24   12480.32   2442.75   16491.43   2448.29   35.772  3.5842 41.210  3.0990 -5.438148      4.738161  
1 1 1 -18 14  11 o 40.239  2.3231 15686.96   1797.64   18047.18   2559.12   13387.97   2525.71   43.121  3.0936 37.064  3.5728 6.057388       4.726058  
1 1 1 -18 14  12 o 58.387  2.5297 32979.52   2845.71   38484.91   4050.90   27615.66   3998.49   63.043  3.3392 53.335  3.9091 9.707756       5.141122  
1 1 1 -18 14  13 o 85.678  2.9871 70968.34   4935.03   70968.34   4935.03   0.0000     0.0000    85.678  2.9871 ?       ?      0.000000       2.987143  
1 1 1 -18 14  14 o 47.369  2.4237 21723.12   2209.82   21723.12   2209.82   0.0000     0.0000    47.369  2.4237 ?       ?      0.000000       2.423702  
1 1 1 -18 14  15 o 42.764  2.3715 17712.79   1950.84   17712.79   1950.84   0.0000     0.0000    42.764  2.3715 ?       ?      0.000000       2.371485  
1 1 1 -18 14  16 o 44.564  2.3799 19230.85   2040.76   19230.85   2040.76   0.0000     0.0000    44.564  2.3799 ?       ?      0.000000       2.379903  
1 1 1 -18 14  17 o 60.924  2.5774 35904.34   3025.60   35904.34   3025.60   0.0000     0.0000    60.924  2.5774 ?       ?      0.000000       2.577386  
1 1 1 -18 14  18 o 56.446  2.5172 30826.84   2737.11   30826.84   2737.11   0.0000     0.0000    56.446  2.5172 ?       ?      0.000000       2.517233  
1 1 1 -18 14  19 o 20.680  2.2800 4179.54    895.467   4179.54    895.467   0.0000     0.0000    20.680  2.2800 ?       ?      0.000000       2.280023  
1 1 1 -18 14  20 o 81.972  2.9063 64964.39   4593.58   64964.39   4593.58   0.0000     0.0000    81.972  2.9063 ?       ?      0.000000       2.906322  
1 1 1 -18 15  1  o 153.599 4.3556 227995.91  12907.21  229585.20  18224.18  226396.30  18283.06  154.074 6.1371 152.995 6.2007 1.078018       8.724236  
1 1 1 -18 15  2  o 106.166 3.3926 108946.20  6946.77   114629.20  9866.94   103360.60  9782.04   108.854 4.7048 103.344 4.9154 5.509125       6.804110  
1 1 1 -18 15  3  o 82.182  2.9273 65299.29   4638.55   67873.84   6549.79   62708.79   6570.05   83.742  4.0621 80.475  4.2424 3.266411       5.873591  
1 1 1 -18 15  4  o 52.499  2.4814 26672.97   2508.71   27239.90   3547.58   26105.87   3548.12   52.999  3.4854 51.874  3.5634 1.125103       4.984587  
1 1 1 -18 15  5  o 70.563  2.7416 48151.99   3728.91   47270.51   5281.23   49028.31   5265.75   69.857  3.9305 71.152  3.8464 -1.295624      5.499469  
1 1 1 -18 15  6  o 36.752  3.3434 13150.12   2347.04   13150.12   2347.04   0.0000     0.0000    36.752  3.3434 ?       ?      0.000000       3.343415  
1 1 1 -18 15  7  o 90.066  4.3403 78510.51   7527.06   0.0000     0.0000    78510.51   7527.06   ?       ?      90.066  4.3403 0.000000       4.340259  
1 1 1 -18 15  8  o 87.713  3.0213 74377.39   5110.12   80745.55   7246.45   68077.83   7207.31   91.352  4.1181 83.847  4.4671 7.505135       6.075663  
1 1 1 -18 15  9  o 51.617  2.4629 25785.06   2448.04   25508.28   3472.54   26058.53   3451.66   51.276  3.5282 51.833  3.4682 -0.5567474     4.947387  
1 1 1 -18 15  10 o 63.081  2.6103 38489.86   3173.10   38194.06   4499.02   38782.62   4475.96   62.782  3.7275 63.268  3.6792 -0.4863968     5.237381  
1 1 1 -18 15  11 o 79.265  2.8546 60747.14   4362.64   63789.99   6192.74   57749.14   6146.93   81.182  3.9619 77.224  4.1368 3.958305       5.728013  
1 1 1 -18 15  12 o 49.806  2.4178 24009.30   2318.62   27687.12   3300.26   20424.63   3258.20   53.451  3.2120 45.841  3.7121 7.609646       4.908800  
1 1 1 -18 15  13 o 63.149  2.6210 38572.79   3189.44   38572.79   3189.44   0.0000     0.0000    63.149  2.6210 ?       ?      0.000000       2.620975  
1 1 1 -18 15  14 o 49.349  2.4427 23573.31   2320.71   23573.31   2320.71   0.0000     0.0000    49.349  2.4427 ?       ?      0.000000       2.442665  
1 1 1 -18 15  15 o 46.034  2.4021 20517.96   2128.12   20517.96   2128.12   0.0000     0.0000    46.034  2.4021 ?       ?      0.000000       2.402117  
1 1 1 -18 15  16 o 83.023  2.9326 66640.94   4694.55   66640.94   4694.55   0.0000     0.0000    83.023  2.9326 ?       ?      0.000000       2.932561  
1 1 1 -18 15  17 o 51.237  2.4516 25407.84   2418.82   25407.84   2418.82   0.0000     0.0000    51.237  2.4516 ?       ?      0.000000       2.451592  
1 1 1 -18 15  18 o 16.447  2.3674 2665.73    730.316   2665.73    730.316   0.0000     0.0000    16.447  2.3674 ?       ?      0.000000       2.367406  
1 1 1 -18 15  19 o 45.039  2.3870 19642.79   2068.81   19642.79   2068.81   0.0000     0.0000    45.039  2.3870 ?       ?      0.000000       2.386992  
1 1 1 -18 16  1  o 74.013  2.7878 52969.77   3977.55   52880.66   5600.98   53060.43   5649.54   73.898  3.9389 74.022  3.9665 -0.1243820     5.590003  
1 1 1 -18 16  2  o 119.192 3.6293 137308.91  8344.38   140604.20  11775.63  133985.30  11826.00  120.563 5.0688 117.680 5.2166 2.883507       7.273644  
1 1 1 -18 16  3  o 125.380 3.7576 151929.70  9088.26   159376.00  12832.29  144435.80  12873.28  128.368 5.1870 122.181 5.4696 6.187401       7.538005  
1 1 1 -18 16  4  f 72.754  3.9213 51258.79   5489.12   51258.79   5489.12   0.0000     0.0000    72.754  3.9213 ?       ?      0.000000       3.921270  
1 1 1 -18 16  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 16  6  o 79.700  2.8904 61417.39   4441.47   62515.85   6296.39   60329.48   6266.08   80.360  4.0704 78.936  4.1248 1.424210       5.795028  
1 1 1 -18 16  7  o 29.867  2.3055 8664.92    1319.52   7145.87    1871.62   10166.10   1860.58   26.953  3.6927 32.307  3.0170 -5.353765      4.768466  
1 1 1 -18 16  8  f 92.475  3.0415 82665.00   5424.39   84756.92   7535.07   80414.73   7815.07   93.596  4.1793 91.149  4.4532 2.446892       6.107122  
1 1 1 -18 16  9  o 99.810  3.2445 96296.45   6245.64   102932.30  8864.24   89754.33   8801.42   103.150 4.4604 96.294  4.7475 6.855934       6.514089  
1 1 1 -18 16  10 o 106.871 3.3775 110396.50  6962.06   110553.50  9877.30   110241.50  9814.68   106.893 4.7970 106.743 4.7732 0.1501694      6.767134  
1 1 1 -18 16  11 o 70.815  2.7191 48493.91   3711.64   54778.45   5280.62   42357.48   5218.03   75.231  3.6455 66.104  4.1077 9.126709       5.492064  
1 1 1 -18 16  12 o 98.320  3.2014 93441.97   6070.58   93936.02   8619.39   92955.71   8551.21   98.527  4.5422 98.011  4.5300 0.5159988      6.414994  
1 1 1 -18 16  13 o 76.894  2.8382 57170.74   4207.43   57170.74   4207.43   0.0000     0.0000    76.894  2.8382 ?       ?      0.000000       2.838192  
1 1 1 -18 16  14 o 40.588  2.3505 15960.45   1834.51   15960.45   1834.51   0.0000     0.0000    40.588  2.3505 ?       ?      0.000000       2.350485  
1 1 1 -18 16  15 o 36.072  2.3070 12615.86   1598.69   12615.86   1598.69   0.0000     0.0000    36.072  2.3070 ?       ?      0.000000       2.306982  
1 1 1 -18 16  16 o 76.166  2.8138 56093.16   4131.76   56093.16   4131.76   0.0000     0.0000    76.166  2.8138 ?       ?      0.000000       2.813802  
1 1 1 -18 16  17 o 67.762  2.6790 44406.97   3498.85   44406.97   3498.85   0.0000     0.0000    67.762  2.6790 ?       ?      0.000000       2.678957  
1 1 1 -18 16  18 o 49.873  2.4540 24075.87   2356.29   24075.87   2356.29   0.0000     0.0000    49.873  2.4540 ?       ?      0.000000       2.453971  
1 1 1 -18 17  1  o 114.220 3.5793 126098.30  7885.60   135126.70  10957.40  116399.10  11357.18  118.198 4.8103 109.661 5.3792 8.537102       7.216280  
1 1 1 -18 17  2  o 73.021  2.7777 51560.55   3909.90   50323.89   5497.14   52826.71   5562.30   72.083  3.9642 73.862  3.9134 -1.778740      5.570424  
1 1 1 -18 17  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -18 17  4  o 101.074 4.6520 98854.98   9056.16   0.0000     0.0000    98854.98   9056.16   ?       ?      101.074 4.6520 0.000000       4.652008  
1 1 1 -18 17  5  o 43.596  2.3891 18407.18   2003.73   17998.60   2821.25   18823.07   2846.32   43.038  3.4226 44.022  3.3737 -0.9845581     4.805786  
1 1 1 -18 17  6  o 95.477  3.1268 88118.32   5757.63   84913.91   8028.62   91511.23   8261.40   93.670  4.4510 97.250  4.4103 -3.580505      6.265911  
1 1 1 -18 17  7  o 12.975  2.5647 1683.01    619.876   1614.61    869.975   1753.55    883.455   12.725  3.4529 13.231  3.4296 -0.5058928     4.866685  
1 1 1 -18 17  8  o 51.668  2.4733 25836.22   2460.68   27923.33   3499.82   23795.89   3460.38   53.668  3.3941 49.508  3.6448 4.159962       4.980422  
1 1 1 -18 17  9  o 31.760  2.2978 9791.07    1399.82   8879.94    1996.01   10672.95   1963.69   30.123  3.4959 33.101  3.1083 -2.977417      4.677920  
1 1 1 -18 17  10 o 29.421  2.2814 8408.29    1286.10   7700.17    1839.84   9084.95    1798.51   28.025  3.4738 30.517  3.0944 -2.492086      4.652161  
1 1 1 -18 17  11 o 68.826  2.6932 45810.68   3572.81   49303.88   5101.55   42448.10   5005.27   71.360  3.7146 66.186  3.9337 5.174103       5.410386  
1 1 1 -18 17  12 o 93.717  3.1176 84901.38   5634.52   87324.53   8020.54   82540.19   7917.31   94.996  4.3837 92.348  4.4525 2.647972       6.248295  
1 1 1 -18 17  13 o 138.250 4.0301 184713.30  10748.56  184713.30  10748.56  0.0000     0.0000    138.250 4.0301 ?       ?      0.000000       4.030134  
1 1 1 -18 17  14 o 62.143  2.6132 37355.42   3129.14   37355.42   3129.14   0.0000     0.0000    62.143  2.6132 ?       ?      0.000000       2.613197  
1 1 1 -18 17  15 o 27.799  2.2876 7512.52    1217.24   7512.52    1217.24   0.0000     0.0000    27.799  2.2876 ?       ?      0.000000       2.287580  
1 1 1 -18 17  16 o 48.764  2.4256 23018.34   2277.09   23018.34   2277.09   0.0000     0.0000    48.764  2.4256 ?       ?      0.000000       2.425579  
1 1 1 -18 17  17 o 79.568  2.8743 61213.35   4409.55   61213.35   4409.55   0.0000     0.0000    79.568  2.8743 ?       ?      0.000000       2.874343  
1 1 1 -18 18  1  o 29.729  2.0202 8573.82    1152.96   8573.82    1152.96   0.0000     0.0000    29.729  2.0202 ?       ?      0.000000       2.020154  
1 1 1 -18 18  2  o 121.403 5.2262 142580.80  12224.28  0.0000     0.0000    142580.80  12224.28  ?       ?      121.403 5.2262 0.000000       5.226165  
1 1 1 -18 18  3  o 68.252  2.7071 45051.79   3561.16   43366.26   5010.10   46772.96   5062.79   66.902  3.8945 69.495  3.7866 -2.592674      5.431927  
1 1 1 -18 18  4  o 56.725  2.5400 31132.94   2775.49   31937.19   3903.49   30310.59   3947.15   57.402  3.5385 55.906  3.6763 1.495468       5.102535  
1 1 1 -18 18  5  o 85.064  2.9803 69956.63   4888.44   68635.15   6893.18   71293.63   6933.58   84.202  4.2528 85.824  4.1960 -1.622093      5.974387  
1 1 1 -18 18  6  o 71.030  2.7438 48790.47   3756.66   46127.42   5301.32   51476.53   5324.18   69.001  3.9954 72.915  3.7940 -3.914520      5.509824  
1 1 1 -18 18  7  o 76.875  2.6683 57133.14   3955.41   56760.00   5296.85   57603.53   5947.03   76.585  3.5913 77.133  4.0061 -0.5477982     5.380192  
1 1 1 -18 18  8  o 82.958  2.9387 66535.94   4700.60   70542.10   6661.58   62563.09   6633.82   85.376  4.0518 80.379  4.2891 4.997147       5.900331  
1 1 1 -18 18  9  o 89.636  3.0580 77672.26   5285.86   76684.80   7501.76   78645.91   7449.19   89.008  4.3776 90.146  4.2912 -1.137817      6.130103  
1 1 1 -18 18  10 o 38.452  2.3253 14329.25   1718.70   15246.39   2457.48   13451.16   2404.60   39.604  3.2415 37.169  3.3870 2.434223       4.688191  
1 1 1 -18 18  11 o 66.096  2.6508 42252.66   3376.81   46354.39   4828.03   38324.58   4724.71   69.191  3.6258 62.878  3.9102 6.312790       5.332580  
1 1 1 -18 18  12 o 61.493  2.5842 36577.91   3062.00   38419.30   4382.27   34821.32   4280.18   62.974  3.6186 59.936  3.7161 3.037426       5.186863  
1 1 1 -18 18  13 o 78.017  2.8730 58852.88   4321.27   58852.88   4321.27   0.0000     0.0000    78.017  2.8730 ?       ?      0.000000       2.872994  
1 1 1 -18 18  14 o 24.067  2.2953 5643.80    1053.92   5643.80    1053.92   0.0000     0.0000    24.067  2.2953 ?       ?      0.000000       2.295328  
1 1 1 -18 18  15 o 20.789  2.3909 4228.34    942.442   4228.34    942.442   0.0000     0.0000    20.789  2.3909 ?       ?      0.000000       2.390907  
1 1 1 -18 18  16 o 99.266  3.2377 95249.05   6198.46   95249.05   6198.46   0.0000     0.0000    99.266  3.2377 ?       ?      0.000000       3.237693  
1 1 1 -18 19  1  o 123.041 3.8056 146325.00  9032.02   138892.91  13104.06  153051.20  12466.20  119.799 5.6802 125.793 5.1424 -5.994019      7.662159  
1 1 1 -18 19  2  o 153.233 4.3538 226910.20  12870.99  230973.50  18160.70  222809.59  18244.25  154.541 6.0970 151.775 6.2377 2.765793       8.722459  
1 1 1 -18 19  3  o 119.142 3.6320 137194.20  8347.05   136570.59  11770.47  137825.00  11838.86  118.815 5.1419 119.360 5.1480 -0.5451965     7.276065  
1 1 1 -18 19  4  f 74.157  2.6212 53167.79   3747.95   51386.23   4973.59   55508.93   5701.44   72.864  3.5452 75.719  3.9123 -2.855103      5.279578  
1 1 1 -18 19  5  o 61.383  2.6026 36448.27   3078.23   34511.41   4332.54   38422.64   4374.30   59.664  3.7795 62.977  3.6118 -3.312878      5.227808  
1 1 1 -18 19  6  o 27.534  2.2878 7370.85    1205.55   7057.73    1693.35   7692.67    1716.69   26.828  3.3405 28.040  3.2291 -1.211597      4.646025  
1 1 1 -18 19  7  o 75.368  2.8094 54925.98   4082.02   55876.15   5770.24   53974.10   5775.46   75.968  3.9466 74.656  4.0207 1.311684       5.633983  
1 1 1 -18 19  8  o 68.489  2.7006 45364.02   3565.01   42365.91   5039.24   48367.93   5044.13   66.119  3.9647 70.678  3.7085 -4.558182      5.428756  
1 1 1 -18 19  9  o 85.763  2.9837 71108.41   4934.29   70411.73   6989.35   71800.64   6966.98   85.287  4.2570 86.129  4.2013 -0.8418732     5.980991  
1 1 1 -18 19  10 o 73.118  2.7606 51696.71   3891.11   57567.78   5531.45   45945.49   5474.70   77.123  3.7249 68.856  4.1362 8.267380       5.566199  
1 1 1 -18 19  11 o 82.855  2.9226 66370.69   4669.14   68586.80   6649.08   64214.75   6558.18   84.179  4.1024 81.441  4.1838 2.737892       5.859464  
1 1 1 -18 19  12 o 55.688  3.5940 30070.01   3844.61   30070.01   3844.61   0.0000     0.0000    55.688  3.5940 ?       ?      0.000000       3.594045  
1 1 1 -18 19  13 o 18.743  2.3490 3445.55    831.670   3445.55    831.670   0.0000     0.0000    18.743  2.3490 ?       ?      0.000000       2.349035  
1 1 1 -18 19  14 o 30.188  2.3395 8852.65    1353.28   8852.65    1353.28   0.0000     0.0000    30.188  2.3395 ?       ?      0.000000       2.339499  
1 1 1 -18 19  15 o 75.534  2.8280 55168.28   4118.00   55168.28   4118.00   0.0000     0.0000    75.534  2.8280 ?       ?      0.000000       2.828026  
1 1 1 -18 20  1  o 98.481  3.2070 93748.10   6091.19   87420.23   8513.32   100385.20  8718.85   95.036  4.6527 101.864 4.4428 -6.828781      6.433173  
1 1 1 -18 20  2  o 167.015 4.6546 269556.69  14998.30  266634.50  21161.50  272506.31  21260.45  166.040 6.6126 167.863 6.5709 -1.822815      9.322206  
1 1 1 -18 20  3  o 20.370  2.3961 4061.92    924.582   3628.69    1289.24   4520.67    1326.68   19.069  3.6336 21.385  3.3200 -2.316326      4.921928  
1 1 1 -18 20  4  o 29.804  2.3164 8629.16    1322.82   9294.18    1862.03   7951.53    1879.60   30.862  3.1691 28.483  3.4898 2.378841       4.714022  
1 1 1 -18 20  5  o 62.906  2.6277 38276.68   3185.20   38541.19   4486.05   38007.77   4523.30   63.069  3.6994 62.626  3.7573 0.4429207      5.272793  
1 1 1 -18 20  6  o 33.799  1.7653 11060.75   1148.29   10602.34   1354.94   12229.24   2163.25   33.067  2.1331 35.444  3.1946 -2.376675      3.841302  
1 1 1 -18 20  7  o 28.127  2.2778 7689.12    1226.67   8662.33    1730.44   6706.11    1739.14   29.796  3.0503 26.115  3.5393 3.680319       4.672388  
1 1 1 -18 20  8  o 59.545  2.5639 34299.53   2941.40   34302.10   4160.13   34296.96   4159.40   59.491  3.6384 59.486  3.6380 0.4447937E-02  5.145205  
1 1 1 -18 20  9  o 16.453  2.3645 2667.67    729.778   3681.39    1034.80   1664.62    1029.34   19.317  2.8602 13.032  3.8342 6.284962       4.783510  
1 1 1 -18 20  10 o 55.412  2.4970 29708.67   2665.25   31595.02   3796.46   27875.48   3742.58   57.097  3.4592 53.606  3.6367 3.490978       5.019131  
1 1 1 -18 20  11 o 21.937  2.2500 4695.88    939.735   5542.65    1343.17   3883.96    1315.24   23.771  2.9920 19.751  3.5799 4.019943       4.665580  
1 1 1 -18 20  12 o 62.106  2.6226 37311.06   3138.48   37311.06   3138.48   0.0000     0.0000    62.106  2.6226 ?       ?      0.000000       2.622622  
1 1 1 -18 20  13 o 26.886  2.3186 7031.72    1192.10   7031.72    1192.10   0.0000     0.0000    26.886  2.3186 ?       ?      0.000000       2.318573  
1 1 1 -18 20  14 o 41.995  2.3902 17084.22   1930.47   17084.22   1930.47   0.0000     0.0000    41.995  2.3902 ?       ?      0.000000       2.390208  
1 1 1 -18 21  1  o 13.874  2.2428 1906.23    580.436   1937.43    710.465   1843.62    1006.54   13.923  2.7399 13.605  3.7232 0.3176851      4.622726  
1 1 1 -18 21  2  o 71.923  2.7686 50024.30   3838.41   50652.96   5390.19   49377.53   5467.31   72.324  3.8733 71.399  3.9809 0.9249115      5.554241  
1 1 1 -18 21  3  o 17.123  2.4811 2890.20    796.573   2569.69    1106.60   3234.89    1147.56   15.995  3.6617 18.005  3.4255 -2.010082      5.014160  
1 1 1 -18 21  4  o 20.772  2.3575 4219.90    929.008   4581.27    1306.99   3850.89    1320.75   21.542  3.2421 19.661  3.6115 1.881182       4.853283  
1 1 1 -18 21  5  o 32.132  2.3119 10021.11   1425.00   9202.40    2003.40   10859.48   2027.32   30.679  3.4407 33.384  3.1830 -2.705400      4.687167  
1 1 1 -18 21  6  o 45.667  2.4148 20193.93   2122.15   22115.71   2984.94   18229.79   3017.66   47.747  3.2566 43.297  3.6427 4.449478       4.886210  
1 1 1 -18 21  7  o 43.810  2.3833 18587.45   2008.77   20397.58   2841.42   16778.83   2840.23   45.847  3.2298 41.531  3.5760 4.315922       4.818640  
1 1 1 -18 21  8  o 40.178  2.3507 15640.71   1815.97   15973.76   2566.76   15306.92   2569.59   40.538  3.3074 39.670  3.3864 0.8675995      4.733510  
1 1 1 -18 21  9  o 74.155  2.7789 53172.75   3972.64   59627.16   5630.15   46773.05   5606.24   78.494  3.7248 69.471  4.1982 9.022064       5.612399  
1 1 1 -18 21  10 o 8.2681  2.5600 656.283    450.588   787.556    590.058   472.651    697.881   9.1603  2.9421 8.3372  3.1573 0.8230391      4.315627  
1 1 1 -18 21  11 o 43.528  2.3674 18349.35   1982.57   17297.71   2826.48   19367.87   2781.61   42.180  3.5014 44.668  3.2467 -2.488354      4.775047  
1 1 1 -18 21  12 o 76.398  2.8423 56437.09   4186.27   56437.09   4186.27   0.0000     0.0000    76.398  2.8423 ?       ?      0.000000       2.842320  
1 1 1 -18 22  1  o 81.451  2.9289 64143.52   4599.65   61937.22   6461.79   66409.70   6548.87   79.979  4.1982 82.829  4.1069 -2.849586      5.872957  
1 1 1 -18 22  2  o 25.110  2.3478 6141.47    1125.32   5763.29    1572.96   6537.95    1610.58   24.185  3.4668 25.810  3.3071 -1.625063      4.791160  
1 1 1 -18 22  3  o 26.200  2.3239 6680.62    1163.66   6638.77    1629.25   6724.20    1662.59   26.010  3.3190 26.174  3.3671 -0.1634293     4.727951  
1 1 1 -18 22  4  o 31.524  2.3187 9647.59    1401.73   10611.74   1968.11   8655.04    1996.88   33.003  3.1251 29.728  3.5482 3.275196       4.728236  
1 1 1 -18 22  5  o 47.385  2.4299 21738.19   2216.16   21999.28   3115.09   21470.63   3153.50   47.609  3.4106 47.025  3.4975 0.5848694      4.885185  
1 1 1 -18 22  6  o 55.873  2.5236 30206.03   2716.03   29873.77   3826.99   30543.20   3855.25   55.506  3.5894 56.128  3.5753 -0.6219406     5.066204  
1 1 1 -18 22  7  f 37.079  2.3195 13327.58   1652.62   12993.03   2337.19   13662.11   2337.12   36.529  3.3503 37.473  3.2619 -0.9442329     4.675997  
1 1 1 -18 22  8  o 34.019  2.2947 11225.86   1498.77   11181.70   2124.75   11269.60   2114.44   33.870  3.2897 34.007  3.2594 -0.1370277     4.631002  
1 1 1 -18 22  9  o 69.304  2.7045 46448.46   3612.78   44840.09   5117.14   48046.94   5101.39   68.033  3.9112 70.439  3.7638 -2.406555      5.428064  
1 1 1 -18 22  10 o 52.388  2.4701 26560.26   2492.05   29166.12   3542.30   24006.72   3506.55   54.856  3.3598 49.726  3.6775 5.130451       4.981210  
1 1 1 -18 23  1  o 68.661  2.7287 45594.37   3611.01   47074.13   5066.38   44066.51   5148.07   69.720  3.7769 67.438  3.9704 2.281860       5.479912  
1 1 1 -18 23  2  o 10.542  2.7925 1111.28    577.494   1247.02    809.768   970.792    823.814   11.330  3.4174 10.378  3.4840 0.9517479      4.880256  
1 1 1 -18 23  3  o 46.943  2.4414 21335.70   2205.65   22422.81   3097.84   20218.00   3141.13   48.072  3.3580 45.617  3.5946 2.454735       4.919088  
1 1 1 -18 23  4  o 86.849  3.0197 72921.66   5057.13   75441.67   7121.16   70357.71   7182.96   88.291  4.1884 85.248  4.3777 3.043259       6.058598  
1 1 1 -18 23  5  o 95.001  3.1636 87243.93   5796.06   91706.47   8170.78   82723.95   8223.21   97.357  4.3568 92.443  4.6208 4.913696       6.350877  
1 1 1 -18 23  6  f 23.862  3.3264 5604.47    1491.27   0.0000     0.0000    5604.47    1491.27   ?       ?      23.862  3.3264 0.000000       3.326372  
1 1 1 -18 23  7  o 7.6468  2.6278 511.689    468.955   599.294    605.945   380.849    740.520   8.4543  2.9820 8.2212  3.2156 0.2331581      4.385433  
1 1 1 -18 23  8  o 37.345  2.3450 13519.62   1682.66   11613.25   2370.03   15457.25   2389.38   34.491  3.6116 39.887  3.1268 -5.396137      4.777059  
1 1 1 -18 23  9  o 13.425  2.6747 1802.24    669.082   1668.90    937.098   1940.91    955.624   12.963  3.6102 13.912  3.5466 -0.9494257     5.060821  
1 1 1 -18 24  1  o 36.155  2.3795 12676.71   1652.17   11805.27   2315.29   13580.85   2358.33   34.790  3.4932 37.357  3.3029 -2.566635      4.807473  
1 1 1 -18 24  2  o 45.032  2.4247 19637.93   2100.92   18740.52   2941.09   20572.98   3002.14   43.916  3.4967 46.033  3.4010 -2.117146      4.877917  
1 1 1 -18 24  3  o 35.150  2.3446 11983.06   1582.44   12355.00   2223.83   11601.55   2252.25   35.621  3.2692 34.493  3.4264 1.127907       4.735778  
1 1 1 -18 24  4  f 37.932  2.3584 13947.25   1719.13   15179.95   2420.15   12691.74   2442.45   39.520  3.1983 36.080  3.5513 3.440022       4.779208  
1 1 1 -18 24  5  o 45.441  3.5664 20061.56   3104.72   0.0000     0.0000    20061.56   3104.72   ?       ?      45.441  3.5664 0.000000       3.566442  
1 1 1 -18 24  6  o 38.996  2.3988 14739.17   1797.79   14641.39   2491.87   14845.33   2596.25   38.794  3.3591 39.055  3.4786 -0.2607994     4.835702  
1 1 1 -18 25  1  o 37.976  2.3985 13981.36   1750.10   16505.75   2452.01   11359.95   2498.69   41.228  3.1024 34.081  3.8645 7.146744       4.955732  
1 1 1 -18 25  2  o 47.415  2.4599 21767.25   2244.79   22025.38   3147.10   21499.90   3202.87   47.635  3.4442 47.053  3.5509 0.5826073      4.946907  
1 1 1 -18 25  3  o 22.686  2.4006 5025.15    1035.80   5732.15    1443.68   4275.12    1486.97   24.158  3.1709 20.708  3.8602 3.449686       4.995575  
1 1 1 -18 25  4  o 35.991  2.3843 12563.20   1647.89   12289.29   2281.37   12862.04   2382.88   35.516  3.3664 36.335  3.4367 -0.8188667     4.810755  
1 1 1 -17 -16 12 o 20.976  2.7406 4321.05    1083.68   4321.05    1083.68   0.0000     0.0000    20.976  2.7406 ?       ?      0.000000       2.740612  
1 1 1 -17 -16 13 o 28.368  2.5335 7832.72    1373.39   7832.72    1373.39   0.0000     0.0000    28.368  2.5335 ?       ?      0.000000       2.533517  
1 1 1 -17 -16 14 o 11.561  3.4393 1305.19    824.496   1305.19    824.496   0.0000     0.0000    11.561  3.4393 ?       ?      0.000000       3.439337  
1 1 1 -17 -16 15 o 40.262  2.4956 15712.96   1930.93   15712.96   1930.93   0.0000     0.0000    40.262  2.4956 ?       ?      0.000000       2.495629  
1 1 1 -17 -16 16 o 18.062  3.0889 3239.09    1038.75   3239.09    1038.75   0.0000     0.0000    18.062  3.0889 ?       ?      0.000000       3.088858  
1 1 1 -17 -16 17 o 37.786  2.5016 13847.25   1815.25   13847.25   1815.25   0.0000     0.0000    37.786  2.5016 ?       ?      0.000000       2.501647  
1 1 1 -17 -15 7  o 14.154  3.2638 2012.55    873.936   2012.55    873.936   0.0000     0.0000    14.154  3.2638 ?       ?      0.000000       3.263834  
1 1 1 -17 -15 8  f 17.150  2.9961 2923.25    956.227   2923.25    956.227   0.0000     0.0000    17.150  2.9961 ?       ?      0.000000       2.996077  
1 1 1 -17 -15 9  o 7.9931  3.2060 282.301    753.637   282.301    753.637   0.0000     0.0000    7.9931  3.2060 ?       ?      0.000000       3.206038  
1 1 1 -17 -15 10 o 7.8105  3.1105 292.671    704.261   292.671    704.261   0.0000     0.0000    7.8105  3.1105 ?       ?      0.000000       3.110471  
1 1 1 -17 -15 11 o 27.298  2.5109 7256.35    1308.86   7256.35    1308.86   0.0000     0.0000    27.298  2.5109 ?       ?      0.000000       2.510871  
1 1 1 -17 -15 12 o 27.813  2.5231 7531.15    1340.49   7531.15    1340.49   0.0000     0.0000    27.813  2.5231 ?       ?      0.000000       2.523069  
1 1 1 -17 -15 13 o 24.950  2.5924 6075.75    1230.94   6075.75    1230.94   0.0000     0.0000    24.950  2.5924 ?       ?      0.000000       2.592448  
1 1 1 -17 -15 14 o 53.682  2.5793 27890.63   2666.12   27890.63   2666.12   0.0000     0.0000    53.682  2.5793 ?       ?      0.000000       2.579258  
1 1 1 -17 -15 15 o 29.578  2.5667 8511.45    1451.65   8511.45    1451.65   0.0000     0.0000    29.578  2.5667 ?       ?      0.000000       2.566704  
1 1 1 -17 -15 16 o 23.087  2.7533 5219.94    1203.42   5219.94    1203.42   0.0000     0.0000    23.087  2.7533 ?       ?      0.000000       2.753301  
1 1 1 -17 -15 17 o 42.738  2.4927 17697.14   2048.44   17697.14   2048.44   0.0000     0.0000    42.738  2.4927 ?       ?      0.000000       2.492685  
1 1 1 -17 -15 18 o 35.254  2.4925 12060.87   1685.99   12060.87   1685.99   0.0000     0.0000    35.254  2.4925 ?       ?      0.000000       2.492460  
1 1 1 -17 -15 19 o 22.315  2.7835 4882.94    1173.52   4882.94    1173.52   0.0000     0.0000    22.315  2.7835 ?       ?      0.000000       2.783498  
1 1 1 -17 -15 20 o 6.7625  2.9637 -190.1187  739.956   -190.1187  739.956   0.0000     0.0000    6.7625  2.9637 ?       ?      0.000000       2.963669  
1 1 1 -17 -14 4  o 12.470  3.0208 1561.90    719.706   1561.90    719.706   0.0000     0.0000    12.470  3.0208 ?       ?      0.000000       3.020835  
1 1 1 -17 -14 5  o 29.297  2.4193 8344.63    1356.64   8344.63    1356.64   0.0000     0.0000    29.297  2.4193 ?       ?      0.000000       2.419311  
1 1 1 -17 -14 6  o 11.120  3.2285 1216.65    734.055   1216.65    734.055   0.0000     0.0000    11.120  3.2285 ?       ?      0.000000       3.228534  
1 1 1 -17 -14 7  o 42.648  2.4577 17621.11   2015.64   17621.11   2015.64   0.0000     0.0000    42.648  2.4577 ?       ?      0.000000       2.457707  
1 1 1 -17 -14 8  o 25.468  2.5965 6328.19    1259.22   6328.19    1259.22   0.0000     0.0000    25.468  2.5965 ?       ?      0.000000       2.596494  
1 1 1 -17 -14 9  o 33.183  2.4774 10691.42   1576.11   10691.42   1576.11   0.0000     0.0000    33.183  2.4774 ?       ?      0.000000       2.477369  
1 1 1 -17 -14 10 o 6.7169  2.8411 18.681     635.105   18.681     635.105   0.0000     0.0000    6.7169  2.8411 ?       ?      0.000000       2.841102  
1 1 1 -17 -14 11 o 20.079  2.8427 3970.72    1071.53   3970.72    1071.53   0.0000     0.0000    20.079  2.8427 ?       ?      0.000000       2.842657  
1 1 1 -17 -14 12 o 40.943  2.4739 16246.06   1946.98   16246.06   1946.98   0.0000     0.0000    40.943  2.4739 ?       ?      0.000000       2.473887  
1 1 1 -17 -14 13 o 28.360  2.5231 7827.98    1367.48   7827.98    1367.48   0.0000     0.0000    28.360  2.5231 ?       ?      0.000000       2.523073  
1 1 1 -17 -14 14 o 16.524  3.1816 2726.07    978.428   2726.07    978.428   0.0000     0.0000    16.524  3.1816 ?       ?      0.000000       3.181581  
1 1 1 -17 -14 15 o 17.407  3.1068 3014.59    1006.10   3014.59    1006.10   0.0000     0.0000    17.407  3.1068 ?       ?      0.000000       3.106830  
1 1 1 -17 -14 16 o 8.5635  3.2775 473.641    757.022   473.641    757.022   0.0000     0.0000    8.5635  3.2775 ?       ?      0.000000       3.277532  
1 1 1 -17 -14 17 o 46.970  2.5114 21363.81   2269.78   21363.81   2269.78   0.0000     0.0000    46.970  2.5114 ?       ?      0.000000       2.511404  
1 1 1 -17 -14 18 o 27.771  2.2625 7496.26    1202.88   7496.26    1202.88   0.0000     0.0000    27.771  2.2625 ?       ?      0.000000       2.262473  
1 1 1 -17 -14 19 o 30.269  2.5413 8909.35    1471.83   8909.35    1471.83   0.0000     0.0000    30.269  2.5413 ?       ?      0.000000       2.541296  
1 1 1 -17 -14 20 o 14.356  3.4788 2070.17    954.266   2070.17    954.266   0.0000     0.0000    14.356  3.4788 ?       ?      0.000000       3.478838  
1 1 1 -17 -14 21 o 50.483  2.5556 24671.53   2483.46   24671.53   2483.46   0.0000     0.0000    50.483  2.5556 ?       ?      0.000000       2.555638  
1 1 1 -17 -14 22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 -13 2  o 15.604  3.1458 2435.97    915.193   2435.97    915.193   0.0000     0.0000    15.604  3.1458 ?       ?      0.000000       3.145813  
1 1 1 -17 -13 3  o 41.433  2.4489 16634.70   1950.76   16634.70   1950.76   0.0000     0.0000    41.433  2.4489 ?       ?      0.000000       2.448869  
1 1 1 -17 -13 4  o 57.029  2.6122 31470.04   2869.27   31470.04   2869.27   0.0000     0.0000    57.029  2.6122 ?       ?      0.000000       2.612180  
1 1 1 -17 -13 5  o 40.006  2.4758 15513.68   1903.43   15513.68   1903.43   0.0000     0.0000    40.006  2.4758 ?       ?      0.000000       2.475789  
1 1 1 -17 -13 6  o 11.351  3.2492 1272.32    748.431   1272.32    748.431   0.0000     0.0000    11.351  3.2492 ?       ?      0.000000       3.249186  
1 1 1 -17 -13 7  o 34.218  2.5299 11367.52   1659.99   11367.52   1659.99   0.0000     0.0000    34.218  2.5299 ?       ?      0.000000       2.529929  
1 1 1 -17 -13 8  o 24.025  2.5593 5636.50    1169.16   5636.50    1169.16   0.0000     0.0000    24.025  2.5593 ?       ?      0.000000       2.559287  
1 1 1 -17 -13 9  o 7.7082  3.0057 342.401    645.390   342.401    645.390   0.0000     0.0000    7.7082  3.0057 ?       ?      0.000000       3.005678  
1 1 1 -17 -13 10 o 11.835  3.2590 1393.61    768.414   1393.61    768.414   0.0000     0.0000    11.835  3.2590 ?       ?      0.000000       3.258963  
1 1 1 -17 -13 11 o 33.552  2.4806 10929.83   1595.96   10929.83   1595.96   0.0000     0.0000    33.552  2.4806 ?       ?      0.000000       2.480575  
1 1 1 -17 -13 12 o 22.492  2.7330 4956.77    1162.76   4956.77    1162.76   0.0000     0.0000    22.492  2.7330 ?       ?      0.000000       2.732973  
1 1 1 -17 -13 13 o 20.855  2.7943 4274.88    1097.11   4274.88    1097.11   0.0000     0.0000    20.855  2.7943 ?       ?      0.000000       2.794268  
1 1 1 -17 -13 14 o 26.607  2.6215 6902.14    1329.56   6902.14    1329.56   0.0000     0.0000    26.607  2.6215 ?       ?      0.000000       2.621540  
1 1 1 -17 -13 15 o 40.747  2.4439 16089.65   1914.32   16089.65   1914.32   0.0000     0.0000    40.747  2.4439 ?       ?      0.000000       2.443942  
1 1 1 -17 -13 16 o 22.015  2.5573 4743.15    1067.04   4743.15    1067.04   0.0000     0.0000    22.015  2.5573 ?       ?      0.000000       2.557258  
1 1 1 -17 -13 17 o 62.664  2.4443 37975.10   2952.40   37975.10   2952.40   0.0000     0.0000    62.664  2.4443 ?       ?      0.000000       2.444326  
1 1 1 -17 -13 18 o 7.0934  2.8460 221.489    594.066   221.489    594.066   0.0000     0.0000    7.0934  2.8460 ?       ?      0.000000       2.846010  
1 1 1 -17 -13 19 o 23.304  2.7244 5315.76    1203.03   5315.76    1203.03   0.0000     0.0000    23.304  2.7244 ?       ?      0.000000       2.724410  
1 1 1 -17 -13 20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 -13 21 o 20.064  3.0223 3974.51    1134.79   3974.51    1134.79   0.0000     0.0000    20.064  3.0223 ?       ?      0.000000       3.022341  
1 1 1 -17 -13 22 o 22.174  2.7662 4821.57    1158.88   4821.57    1158.88   0.0000     0.0000    22.174  2.7662 ?       ?      0.000000       2.766218  
1 1 1 -17 -13 23 o 40.651  2.4745 16015.66   1933.41   16015.66   1933.41   0.0000     0.0000    40.651  2.4745 ?       ?      0.000000       2.474501  
1 1 1 -17 -13 24 o 13.195  3.4542 1742.68    890.325   1742.68    890.325   0.0000     0.0000    13.195  3.4542 ?       ?      0.000000       3.454166  
1 1 1 -17 -12 1  o 31.650  2.4471 9730.26    1484.09   9730.26    1484.09   0.0000     0.0000    31.650  2.4471 ?       ?      0.000000       2.447079  
1 1 1 -17 -12 2  o 30.490  2.4402 9034.36    1424.86   9034.36    1424.86   0.0000     0.0000    30.490  2.4402 ?       ?      0.000000       2.440162  
1 1 1 -17 -12 3  o 14.964  2.9699 2238.80    827.955   2238.80    827.955   0.0000     0.0000    14.964  2.9699 ?       ?      0.000000       2.969862  
1 1 1 -17 -12 4  o 9.9618  3.2193 927.103    705.762   927.103    705.762   0.0000     0.0000    9.9618  3.2193 ?       ?      0.000000       3.219270  
1 1 1 -17 -12 5  o 34.751  2.4417 11718.22   1628.21   11718.22   1628.21   0.0000     0.0000    34.751  2.4417 ?       ?      0.000000       2.441697  
1 1 1 -17 -12 6  o 35.330  2.4515 12110.53   1662.23   12110.53   1662.23   0.0000     0.0000    35.330  2.4515 ?       ?      0.000000       2.451454  
1 1 1 -17 -12 7  o 64.095  2.6820 39738.21   3312.43   39738.21   3312.43   0.0000     0.0000    64.095  2.6820 ?       ?      0.000000       2.681965  
1 1 1 -17 -12 8  o 33.796  2.4645 11087.40   1597.45   11087.40   1597.45   0.0000     0.0000    33.796  2.4645 ?       ?      0.000000       2.464510  
1 1 1 -17 -12 9  o 33.274  2.4588 10749.31   1568.83   10749.31   1568.83   0.0000     0.0000    33.274  2.4588 ?       ?      0.000000       2.458766  
1 1 1 -17 -12 10 o 45.355  2.4790 19922.22   2163.05   19922.22   2163.05   0.0000     0.0000    45.355  2.4790 ?       ?      0.000000       2.478962  
1 1 1 -17 -12 11 o 37.986  2.4715 13991.77   1803.21   13991.77   1803.21   0.0000     0.0000    37.986  2.4715 ?       ?      0.000000       2.471508  
1 1 1 -17 -12 12 o 5.9946  2.6521 -208.4774  605.740   -208.4774  605.740   0.0000     0.0000    5.9946  2.6521 ?       ?      0.000000       2.652089  
1 1 1 -17 -12 13 o 58.923  2.6183 33591.20   2972.02   33591.20   2972.02   0.0000     0.0000    58.923  2.6183 ?       ?      0.000000       2.618323  
1 1 1 -17 -12 14 o 62.492  2.6615 37777.77   3204.71   37777.77   3204.71   0.0000     0.0000    62.492  2.6615 ?       ?      0.000000       2.661519  
1 1 1 -17 -12 15 o 26.892  2.6144 7049.07    1340.65   7049.07    1340.65   0.0000     0.0000    26.892  2.6144 ?       ?      0.000000       2.614394  
1 1 1 -17 -12 16 o 27.229  2.5905 7224.16    1345.84   7224.16    1345.84   0.0000     0.0000    27.229  2.5905 ?       ?      0.000000       2.590508  
1 1 1 -17 -12 17 o 43.760  2.4890 18550.16   2094.79   18550.16   2094.79   0.0000     0.0000    43.760  2.4890 ?       ?      0.000000       2.489042  
1 1 1 -17 -12 18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 -12 19 o 21.484  2.7943 4532.26    1131.95   4532.26    1131.95   0.0000     0.0000    21.484  2.7943 ?       ?      0.000000       2.794329  
1 1 1 -17 -12 20 o 33.884  2.4876 11145.91   1616.43   11145.91   1616.43   0.0000     0.0000    33.884  2.4876 ?       ?      0.000000       2.487564  
1 1 1 -17 -12 21 o 56.360  2.3334 30724.60   2534.23   30724.60   2534.23   0.0000     0.0000    56.360  2.3334 ?       ?      0.000000       2.333377  
1 1 1 -17 -12 22 o 10.151  3.5342 883.735    849.384   883.735    849.384   0.0000     0.0000    10.151  3.5342 ?       ?      0.000000       3.534217  
1 1 1 -17 -12 23 o 39.896  2.4682 15428.15   1892.34   15428.15   1892.34   0.0000     0.0000    39.896  2.4682 ?       ?      0.000000       2.468162  
1 1 1 -17 -12 24 o 10.599  3.4753 1036.77    820.929   1036.77    820.929   0.0000     0.0000    10.599  3.4753 ?       ?      0.000000       3.475337  
1 1 1 -17 -12 25 o 27.303  2.5876 7262.65    1348.10   7262.65    1348.10   0.0000     0.0000    27.303  2.5876 ?       ?      0.000000       2.587626  
1 1 1 -17 -11 1  o 35.250  2.3904 12053.50   1617.66   12053.50   1617.66   0.0000     0.0000    35.250  2.3904 ?       ?      0.000000       2.390421  
1 1 1 -17 -11 2  o 52.326  2.5234 26499.75   2542.46   26499.75   2542.46   0.0000     0.0000    52.326  2.5234 ?       ?      0.000000       2.523418  
1 1 1 -17 -11 3  o 6.8998  2.8172 158.869    593.765   158.869    593.765   0.0000     0.0000    6.8998  2.8172 ?       ?      0.000000       2.817209  
1 1 1 -17 -11 4  o 27.103  2.5188 7154.09    1303.29   7154.09    1303.29   0.0000     0.0000    27.103  2.5188 ?       ?      0.000000       2.518838  
1 1 1 -17 -11 5  o 46.522  2.4836 20958.00   2223.22   20958.00   2223.22   0.0000     0.0000    46.522  2.4836 ?       ?      0.000000       2.483550  
1 1 1 -17 -11 6  o 39.162  2.4488 14866.99   1842.77   14866.99   1842.77   0.0000     0.0000    39.162  2.4488 ?       ?      0.000000       2.448813  
1 1 1 -17 -11 7  o 31.228  2.4656 9475.04    1474.91   9475.04    1474.91   0.0000     0.0000    31.228  2.4656 ?       ?      0.000000       2.465642  
1 1 1 -17 -11 8  o 43.529  2.4793 18355.59   2075.59   18355.59   2075.59   0.0000     0.0000    43.529  2.4793 ?       ?      0.000000       2.479314  
1 1 1 -17 -11 9  o 70.396  2.7689 47926.13   3757.04   47926.13   3757.04   0.0000     0.0000    70.396  2.7689 ?       ?      0.000000       2.768943  
1 1 1 -17 -11 10 o 39.982  2.4646 15494.13   1893.72   15494.13   1893.72   0.0000     0.0000    39.982  2.4646 ?       ?      0.000000       2.464570  
1 1 1 -17 -11 11 o 25.540  2.6239 6365.15    1275.83   6365.15    1275.83   0.0000     0.0000    25.540  2.6239 ?       ?      0.000000       2.623940  
1 1 1 -17 -11 12 o 73.806  2.6785 52668.84   3811.41   52668.84   3811.41   0.0000     0.0000    73.806  2.6785 ?       ?      0.000000       2.678465  
1 1 1 -17 -11 13 o 46.969  2.5032 21362.84   2262.39   21362.84   2262.39   0.0000     0.0000    46.969  2.5032 ?       ?      0.000000       2.503196  
1 1 1 -17 -11 14 o 25.341  2.6181 6266.77    1262.81   6266.77    1262.81   0.0000     0.0000    25.341  2.6181 ?       ?      0.000000       2.618075  
1 1 1 -17 -11 15 o 36.550  2.4748 12958.99   1736.60   12958.99   1736.60   0.0000     0.0000    36.550  2.4748 ?       ?      0.000000       2.474835  
1 1 1 -17 -11 16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 -11 17 o 35.813  2.4779 12444.07   1703.22   12444.07   1703.22   0.0000     0.0000    35.813  2.4779 ?       ?      0.000000       2.477891  
1 1 1 -17 -11 18 o 20.726  2.6798 4217.33    1047.56   4217.33    1047.56   0.0000     0.0000    20.726  2.6798 ?       ?      0.000000       2.679771  
1 1 1 -17 -11 19 o 40.534  2.4770 15924.44   1929.74   15924.44   1929.74   0.0000     0.0000    40.534  2.4770 ?       ?      0.000000       2.476995  
1 1 1 -17 -11 20 o 30.595  2.5312 9100.67    1482.21   9100.67    1482.21   0.0000     0.0000    30.595  2.5312 ?       ?      0.000000       2.531180  
1 1 1 -17 -11 21 o 93.228  3.1250 84019.83   5618.39   84019.83   5618.39   0.0000     0.0000    93.228  3.1250 ?       ?      0.000000       3.124993  
1 1 1 -17 -11 22 o 6.0950  2.7419 -346.9018  676.411   -346.9018  676.411   0.0000     0.0000    6.0950  2.7419 ?       ?      0.000000       2.741947  
1 1 1 -17 -11 23 o 14.818  3.3311 2204.94    930.039   2204.94    930.039   0.0000     0.0000    14.818  3.3311 ?       ?      0.000000       3.331125  
1 1 1 -17 -11 24 o 17.647  3.0752 3094.69    1009.96   3094.69    1009.96   0.0000     0.0000    17.647  3.0752 ?       ?      0.000000       3.075194  
1 1 1 -17 -11 25 o 10.576  3.4894 1026.43    827.111   1026.43    827.111   0.0000     0.0000    10.576  3.4894 ?       ?      0.000000       3.489428  
1 1 1 -17 -11 26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 -10 1  o 43.113  2.4195 18004.89   2006.39   18004.89   2006.39   0.0000     0.0000    43.113  2.4195 ?       ?      0.000000       2.419466  
1 1 1 -17 -10 2  o 38.200  2.4036 14145.98   1764.15   14145.98   1764.15   0.0000     0.0000    38.200  2.4036 ?       ?      0.000000       2.403560  
1 1 1 -17 -10 3  o 39.045  2.4149 14777.02   1812.02   14777.02   1812.02   0.0000     0.0000    39.045  2.4149 ?       ?      0.000000       2.414902  
1 1 1 -17 -10 4  o 37.843  2.4402 13885.66   1773.88   13885.66   1773.88   0.0000     0.0000    37.843  2.4402 ?       ?      0.000000       2.440249  
1 1 1 -17 -10 5  o 51.670  2.5479 25842.58   2534.57   25842.58   2534.57   0.0000     0.0000    51.670  2.5479 ?       ?      0.000000       2.547862  
1 1 1 -17 -10 6  o 8.8091  3.1319 640.553    669.540   640.553    669.540   0.0000     0.0000    8.8091  3.1319 ?       ?      0.000000       3.131942  
1 1 1 -17 -10 7  o 57.455  2.5938 31940.39   2870.60   31940.39   2870.60   0.0000     0.0000    57.455  2.5938 ?       ?      0.000000       2.593798  
1 1 1 -17 -10 8  o 36.759  2.4525 13105.34   1731.07   13105.34   1731.07   0.0000     0.0000    36.759  2.4525 ?       ?      0.000000       2.452549  
1 1 1 -17 -10 9  o 16.228  3.0324 2625.61    915.385   2625.61    915.385   0.0000     0.0000    16.228  3.0324 ?       ?      0.000000       3.032379  
1 1 1 -17 -10 10 o 64.154  2.6770 39811.18   3309.34   39811.18   3309.34   0.0000     0.0000    64.154  2.6770 ?       ?      0.000000       2.676966  
1 1 1 -17 -10 11 o 54.130  2.5692 28356.92   2678.09   28356.92   2678.09   0.0000     0.0000    54.130  2.5692 ?       ?      0.000000       2.569187  
1 1 1 -17 -10 12 o 101.591 3.2937 99761.85   6453.50   99761.85   6453.50   0.0000     0.0000    101.591 3.2937 ?       ?      0.000000       3.293714  
1 1 1 -17 -10 13 o 50.058  2.5230 24257.54   2431.16   24257.54   2431.16   0.0000     0.0000    50.058  2.5230 ?       ?      0.000000       2.522978  
1 1 1 -17 -10 14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 -10 15 o 20.011  2.8571 3945.03    1072.82   3945.03    1072.82   0.0000     0.0000    20.011  2.8571 ?       ?      0.000000       2.857079  
1 1 1 -17 -10 16 o 10.268  3.2815 993.094    734.732   993.094    734.732   0.0000     0.0000    10.268  3.2815 ?       ?      0.000000       3.281491  
1 1 1 -17 -10 17 o 9.3031  3.3048 715.643    745.332   715.643    745.332   0.0000     0.0000    9.3031  3.3048 ?       ?      0.000000       3.304776  
1 1 1 -17 -10 18 o 56.050  2.5796 30399.88   2784.78   30399.88   2784.78   0.0000     0.0000    56.050  2.5796 ?       ?      0.000000       2.579591  
1 1 1 -17 -10 19 o 48.352  2.5129 22635.98   2338.41   22635.98   2338.41   0.0000     0.0000    48.352  2.5129 ?       ?      0.000000       2.512865  
1 1 1 -17 -10 20 o 21.591  2.6136 4567.14    1067.59   4567.14    1067.59   0.0000     0.0000    21.591  2.6136 ?       ?      0.000000       2.613552  
1 1 1 -17 -10 21 o 68.538  2.7193 45430.39   3592.20   45430.39   3592.20   0.0000     0.0000    68.538  2.7193 ?       ?      0.000000       2.719326  
1 1 1 -17 -10 22 o 28.574  2.5519 7946.93    1393.38   7946.93    1393.38   0.0000     0.0000    28.574  2.5519 ?       ?      0.000000       2.551855  
1 1 1 -17 -10 23 o 35.370  2.1422 12124.17   1456.39   12124.17   1456.39   0.0000     0.0000    35.370  2.1422 ?       ?      0.000000       2.142182  
1 1 1 -17 -10 24 o 14.350  3.3236 2068.77    902.953   2068.77    902.953   0.0000     0.0000    14.350  3.3236 ?       ?      0.000000       3.323588  
1 1 1 -17 -10 25 o 15.868  3.2056 2519.55    948.512   2519.55    948.512   0.0000     0.0000    15.868  3.2056 ?       ?      0.000000       3.205597  
1 1 1 -17 -10 26 o 15.584  3.2751 2433.92    954.312   2433.92    954.312   0.0000     0.0000    15.584  3.2751 ?       ?      0.000000       3.275064  
1 1 1 -17 -10 27 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 -9  1  o 17.812  2.5905 3127.70    864.964   3127.70    864.964   0.0000     0.0000    17.812  2.5905 ?       ?      0.000000       2.590451  
1 1 1 -17 -9  2  o 20.212  2.5581 4007.70    976.185   4007.70    976.185   0.0000     0.0000    20.212  2.5581 ?       ?      0.000000       2.558136  
1 1 1 -17 -9  3  o 53.544  2.5335 27745.99   2612.33   27745.99   2612.33   0.0000     0.0000    53.544  2.5335 ?       ?      0.000000       2.533478  
1 1 1 -17 -9  4  o 22.272  2.5158 4851.07    1063.20   4851.07    1063.20   0.0000     0.0000    22.272  2.5158 ?       ?      0.000000       2.515812  
1 1 1 -17 -9  5  o 13.391  3.1155 1801.49    790.471   1801.49    790.471   0.0000     0.0000    13.391  3.1155 ?       ?      0.000000       3.115462  
1 1 1 -17 -9  6  o 54.413  2.5487 28651.73   2670.76   28651.73   2670.76   0.0000     0.0000    54.413  2.5487 ?       ?      0.000000       2.548671  
1 1 1 -17 -9  7  o 37.600  2.4356 13708.89   1759.09   13708.89   1759.09   0.0000     0.0000    37.600  2.4356 ?       ?      0.000000       2.435620  
1 1 1 -17 -9  8  o 21.093  2.6772 4365.09    1066.01   4365.09    1066.01   0.0000     0.0000    21.093  2.6772 ?       ?      0.000000       2.677219  
1 1 1 -17 -9  9  o 21.340  2.6849 4466.89    1082.06   4466.89    1082.06   0.0000     0.0000    21.340  2.6849 ?       ?      0.000000       2.684857  
1 1 1 -17 -9  10 o 83.346  2.9664 67160.56   4767.04   67160.56   4767.04   0.0000     0.0000    83.346  2.9664 ?       ?      0.000000       2.966403  
1 1 1 -17 -9  11 o 62.917  2.6645 38292.21   3230.20   38292.21   3230.20   0.0000     0.0000    62.917  2.6645 ?       ?      0.000000       2.664509  
1 1 1 -17 -9  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 -9  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 -9  14 o 11.325  2.8498 1287.04    622.701   1287.04    622.701   0.0000     0.0000    11.325  2.8498 ?       ?      0.000000       2.849790  
1 1 1 -17 -9  15 o 30.723  1.9113 9149.67    1128.41   9149.67    1128.41   0.0000     0.0000    30.723  1.9113 ?       ?      0.000000       1.911295  
1 1 1 -17 -9  16 o 8.7531  3.1223 628.079    665.968   628.079    665.968   0.0000     0.0000    8.7531  3.1223 ?       ?      0.000000       3.122349  
1 1 1 -17 -9  17 o 6.8663  2.8614 84.598     629.538   84.598     629.538   0.0000     0.0000    6.8663  2.8614 ?       ?      0.000000       2.861450  
1 1 1 -17 -9  18 o 35.754  2.0230 12383.54   1391.15   12383.54   1391.15   0.0000     0.0000    35.754  2.0230 ?       ?      0.000000       2.022981  
1 1 1 -17 -9  19 o 41.815  2.4790 16943.00   1992.89   16943.00   1992.89   0.0000     0.0000    41.815  2.4790 ?       ?      0.000000       2.478984  
1 1 1 -17 -9  20 o 28.018  2.5673 7643.68    1373.69   7643.68    1373.69   0.0000     0.0000    28.018  2.5673 ?       ?      0.000000       2.567267  
1 1 1 -17 -9  21 o 13.587  3.4344 1852.00    901.460   1852.00    901.460   0.0000     0.0000    13.587  3.4344 ?       ?      0.000000       3.434366  
1 1 1 -17 -9  22 o 73.027  2.7799 51569.57   3913.37   51569.57   3913.37   0.0000     0.0000    73.027  2.7799 ?       ?      0.000000       2.779923  
1 1 1 -17 -9  23 o 16.427  3.1521 2693.71    963.603   2693.71    963.603   0.0000     0.0000    16.427  3.1521 ?       ?      0.000000       3.152144  
1 1 1 -17 -9  24 o 25.565  2.5907 6375.82    1261.42   6375.82    1261.42   0.0000     0.0000    25.565  2.5907 ?       ?      0.000000       2.590656  
1 1 1 -17 -9  25 o 24.272  2.6241 5754.98    1210.47   5754.98    1210.47   0.0000     0.0000    24.272  2.6241 ?       ?      0.000000       2.624085  
1 1 1 -17 -9  26 o 30.928  2.5038 9296.98    1482.69   9296.98    1482.69   0.0000     0.0000    30.928  2.5038 ?       ?      0.000000       2.503764  
1 1 1 -17 -9  27 o 30.569  3.6314 9150.65    2101.96   9150.65    2101.96   0.0000     0.0000    30.569  3.6314 ?       ?      0.000000       3.631372  
1 1 1 -17 -8  1  o 75.397  2.8292 54969.09   4112.17   54969.09   4112.17   0.0000     0.0000    75.397  2.8292 ?       ?      0.000000       2.829164  
1 1 1 -17 -8  2  o 70.593  2.7588 48193.09   3753.82   48193.09   3753.82   0.0000     0.0000    70.593  2.7588 ?       ?      0.000000       2.758798  
1 1 1 -17 -8  3  o 30.105  2.4026 8807.38    1385.30   8807.38    1385.30   0.0000     0.0000    30.105  2.4026 ?       ?      0.000000       2.402629  
1 1 1 -17 -8  4  o 80.222  2.9051 62223.36   4493.23   62223.36   4493.23   0.0000     0.0000    80.222  2.9051 ?       ?      0.000000       2.905057  
1 1 1 -17 -8  5  o 73.445  2.8017 52161.79   3966.56   52161.79   3966.56   0.0000     0.0000    73.445  2.8017 ?       ?      0.000000       2.801693  
1 1 1 -17 -8  6  o 19.086  2.7432 3589.79    982.135   3589.79    982.135   0.0000     0.0000    19.086  2.7432 ?       ?      0.000000       2.743220  
1 1 1 -17 -8  7  o 59.160  2.6005 33860.97   2963.88   33860.97   2963.88   0.0000     0.0000    59.160  2.6005 ?       ?      0.000000       2.600533  
1 1 1 -17 -8  8  f 76.122  2.8435 56030.55   4172.79   56030.55   4172.79   0.0000     0.0000    76.122  2.8435 ?       ?      0.000000       2.843489  
1 1 1 -17 -8  9  o 37.527  2.4111 13654.37   1738.16   13654.37   1738.16   0.0000     0.0000    37.527  2.4111 ?       ?      0.000000       2.411140  
1 1 1 -17 -8  10 o 47.153  2.4921 21529.11   2261.31   21529.11   2261.31   0.0000     0.0000    47.153  2.4921 ?       ?      0.000000       2.492113  
1 1 1 -17 -8  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 -8  12 o 39.265  2.3531 14940.71   1776.16   14940.71   1776.16   0.0000     0.0000    39.265  2.3531 ?       ?      0.000000       2.353111  
1 1 1 -17 -8  13 o 46.899  2.0649 21279.99   1865.67   21279.99   1865.67   0.0000     0.0000    46.899  2.0649 ?       ?      0.000000       2.064934  
1 1 1 -17 -8  14 o 52.141  2.0996 26294.13   2109.82   26294.13   2109.82   0.0000     0.0000    52.141  2.0996 ?       ?      0.000000       2.099552  
1 1 1 -17 -8  15 o 44.903  2.3987 19524.81   2072.57   19524.81   2072.57   0.0000     0.0000    44.903  2.3987 ?       ?      0.000000       2.398748  
1 1 1 -17 -8  16 o 51.686  2.4872 25855.54   2475.34   25855.54   2475.34   0.0000     0.0000    51.686  2.4872 ?       ?      0.000000       2.487180  
1 1 1 -17 -8  17 f 21.146  2.6832 4387.21    1071.13   4387.21    1071.13   0.0000     0.0000    21.146  2.6832 ?       ?      0.000000       2.683239  
1 1 1 -17 -8  18 o 15.057  3.1263 2270.98    879.313   2270.98    879.313   0.0000     0.0000    15.057  3.1263 ?       ?      0.000000       3.126339  
1 1 1 -17 -8  19 o 69.113  2.7237 46195.26   3628.33   46195.26   3628.33   0.0000     0.0000    69.113  2.7237 ?       ?      0.000000       2.723743  
1 1 1 -17 -8  20 o 54.651  2.5566 28902.83   2690.80   28902.83   2690.80   0.0000     0.0000    54.651  2.5566 ?       ?      0.000000       2.556592  
1 1 1 -17 -8  21 o 30.217  2.2158 8863.85    1284.01   8863.85    1284.01   0.0000     0.0000    30.217  2.2158 ?       ?      0.000000       2.215762  
1 1 1 -17 -8  22 o 30.091  2.5168 8804.56    1449.18   8804.56    1449.18   0.0000     0.0000    30.091  2.5168 ?       ?      0.000000       2.516775  
1 1 1 -17 -8  23 o 36.535  2.1116 12931.99   1483.51   12931.99   1483.51   0.0000     0.0000    36.535  2.1116 ?       ?      0.000000       2.111569  
1 1 1 -17 -8  24 o 28.694  2.5200 8011.82    1382.28   8011.82    1382.28   0.0000     0.0000    28.694  2.5200 ?       ?      0.000000       2.519983  
1 1 1 -17 -8  25 o 11.367  3.4415 1253.31    820.174   1253.31    820.174   0.0000     0.0000    11.367  3.4415 ?       ?      0.000000       3.441539  
1 1 1 -17 -8  26 o 53.343  2.5191 27537.41   2587.75   27537.41   2587.75   0.0000     0.0000    53.343  2.5191 ?       ?      0.000000       2.519083  
1 1 1 -17 -8  27 o 9.5846  3.4145 755.125    796.195   755.125    796.195   0.0000     0.0000    9.5846  3.4145 ?       ?      0.000000       3.414541  
1 1 1 -17 -8  28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 -7  1  o 62.241  2.6300 37473.30   3154.17   37473.30   3154.17   0.0000     0.0000    62.241  2.6300 ?       ?      0.000000       2.630034  
1 1 1 -17 -7  2  o 49.480  2.4875 23700.50   2369.38   23700.50   2369.38   0.0000     0.0000    49.480  2.4875 ?       ?      0.000000       2.487535  
1 1 1 -17 -7  3  o 23.943  2.4666 5594.38    1124.25   5594.38    1124.25   0.0000     0.0000    23.943  2.4666 ?       ?      0.000000       2.466622  
1 1 1 -17 -7  4  o 58.473  2.5903 33079.39   2917.78   33079.39   2917.78   0.0000     0.0000    58.473  2.5903 ?       ?      0.000000       2.590295  
1 1 1 -17 -7  5  o 19.933  2.6696 3905.17    1001.84   3905.17    1001.84   0.0000     0.0000    19.933  2.6696 ?       ?      0.000000       2.669598  
1 1 1 -17 -7  6  o 102.086 3.2958 100735.00  6489.16   100735.00  6489.16   0.0000     0.0000    102.086 3.2958 ?       ?      0.000000       3.295825  
1 1 1 -17 -7  7  o 64.693  2.6718 40481.01   3330.90   40481.01   3330.90   0.0000     0.0000    64.693  2.6718 ?       ?      0.000000       2.671845  
1 1 1 -17 -7  8  o 55.989  2.5625 30333.37   2763.42   30333.37   2763.42   0.0000     0.0000    55.989  2.5625 ?       ?      0.000000       2.562497  
1 1 1 -17 -7  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 -7  10 o 36.097  2.4634 12640.65   1707.00   12640.65   1707.00   0.0000     0.0000    36.097  2.4634 ?       ?      0.000000       2.463426  
1 1 1 -17 -7  11 o 42.869  2.3755 17799.88   1958.97   17799.88   1958.97   0.0000     0.0000    42.869  2.3755 ?       ?      0.000000       2.375510  
1 1 1 -17 -7  12 o 24.934  3.3526 6111.58    1573.50   6111.58    1573.50   0.0000     0.0000    24.934  3.3526 ?       ?      0.000000       3.352557  
1 1 1 -17 -7  13 o 109.115 3.4163 115078.00  7190.03   115078.00  7190.03   0.0000     0.0000    109.115 3.4163 ?       ?      0.000000       3.416277  
1 1 1 -17 -7  14 o 84.376  2.9539 68828.92   4805.90   68828.92   4805.90   0.0000     0.0000    84.376  2.9539 ?       ?      0.000000       2.953899  
1 1 1 -17 -7  15 o 19.616  2.4583 3773.97    910.901   3773.97    910.901   0.0000     0.0000    19.616  2.4583 ?       ?      0.000000       2.458322  
1 1 1 -17 -7  16 o 36.744  2.3348 13089.60   1648.25   13089.60   1648.25   0.0000     0.0000    36.744  2.3348 ?       ?      0.000000       2.334844  
1 1 1 -17 -7  17 o 38.223  2.4379 14164.74   1790.17   14164.74   1790.17   0.0000     0.0000    38.223  2.4379 ?       ?      0.000000       2.437877  
1 1 1 -17 -7  18 o 49.318  2.4864 23545.73   2360.51   23545.73   2360.51   0.0000     0.0000    49.318  2.4864 ?       ?      0.000000       2.486420  
1 1 1 -17 -7  19 o 77.504  2.7317 58074.84   4082.29   58074.84   4082.29   0.0000     0.0000    77.504  2.7317 ?       ?      0.000000       2.731678  
1 1 1 -17 -7  20 o 14.871  3.2522 2219.27    907.955   2219.27    907.955   0.0000     0.0000    14.871  3.2522 ?       ?      0.000000       3.252205  
1 1 1 -17 -7  21 o 29.419  2.2442 8405.84    1265.44   8405.84    1265.44   0.0000     0.0000    29.419  2.2442 ?       ?      0.000000       2.244242  
1 1 1 -17 -7  22 o 84.488  2.8785 69007.79   4689.87   69007.79   4689.87   0.0000     0.0000    84.488  2.8785 ?       ?      0.000000       2.878512  
1 1 1 -17 -7  23 o 8.6506  3.3846 420.660    820.638   420.660    820.638   0.0000     0.0000    8.6506  3.3846 ?       ?      0.000000       3.384591  
1 1 1 -17 -7  24 o 14.542  3.3230 2123.98    912.736   2123.98    912.736   0.0000     0.0000    14.542  3.3230 ?       ?      0.000000       3.322961  
1 1 1 -17 -7  25 o 58.055  3.0380 32633.42   3394.19   32633.42   3394.19   0.0000     0.0000    58.055  3.0380 ?       ?      0.000000       3.037963  
1 1 1 -17 -7  26 o 59.986  3.6190 34871.97   4172.94   34871.97   4172.94   0.0000     0.0000    59.986  3.6190 ?       ?      0.000000       3.618990  
1 1 1 -17 -7  27 o 34.647  1.9046 11626.56   1269.51   11626.56   1269.51   0.0000     0.0000    34.647  1.9046 ?       ?      0.000000       1.904631  
1 1 1 -17 -7  28 o 26.322  3.7721 6826.49    1862.74   6826.49    1862.74   0.0000     0.0000    26.322  3.7721 ?       ?      0.000000       3.772133  
1 1 1 -17 -6  1  o 53.218  3.5522 27469.66   3629.91   27469.66   3629.91   0.0000     0.0000    53.218  3.5522 ?       ?      0.000000       3.552204  
1 1 1 -17 -6  2  o 35.207  2.3881 12023.79   1614.09   12023.79   1614.09   0.0000     0.0000    35.207  2.3881 ?       ?      0.000000       2.388101  
1 1 1 -17 -6  3  o 22.856  2.4828 5103.83    1078.31   5103.83    1078.31   0.0000     0.0000    22.856  2.4828 ?       ?      0.000000       2.482793  
1 1 1 -17 -6  4  o 68.806  2.7294 45785.65   3619.55   45785.65   3619.55   0.0000     0.0000    68.806  2.7294 ?       ?      0.000000       2.729381  
1 1 1 -17 -6  5  o 99.651  3.2571 95989.62   6259.71   95989.62   6259.71   0.0000     0.0000    99.651  3.2571 ?       ?      0.000000       3.257078  
1 1 1 -17 -6  6  o 114.681 3.5445 127114.60  7840.63   127114.60  7840.63   0.0000     0.0000    114.681 3.5445 ?       ?      0.000000       3.544480  
1 1 1 -17 -6  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 -6  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 -6  9  o 70.138  2.5186 47562.98   3405.89   47562.98   3405.89   0.0000     0.0000    70.138  2.5186 ?       ?      0.000000       2.518554  
1 1 1 -17 -6  10 o 118.086 3.5946 134772.50  8188.03   134772.50  8188.03   0.0000     0.0000    118.086 3.5946 ?       ?      0.000000       3.594645  
1 1 1 -17 -6  11 o 73.884  2.5887 52775.57   3687.97   52775.57   3687.97   0.0000     0.0000    73.884  2.5887 ?       ?      0.000000       2.588686  
1 1 1 -17 -6  12 o 159.041 4.4664 244432.50  13704.43  244432.50  13704.43  0.0000     0.0000    159.041 4.4664 ?       ?      0.000000       4.466353  
1 1 1 -17 -6  13 o 60.428  2.5747 35323.98   2997.74   35323.98   2997.74   0.0000     0.0000    60.428  2.5747 ?       ?      0.000000       2.574654  
1 1 1 -17 -6  14 o 68.170  2.6831 44942.81   3525.39   44942.81   3525.39   0.0000     0.0000    68.170  2.6831 ?       ?      0.000000       2.683069  
1 1 1 -17 -6  15 o 25.632  2.3425 6396.92    1146.73   6396.92    1146.73   0.0000     0.0000    25.632  2.3425 ?       ?      0.000000       2.342476  
1 1 1 -17 -6  16 o 19.502  2.0421 3712.87    757.717   3712.87    757.717   0.0000     0.0000    19.502  2.0421 ?       ?      0.000000       2.042064  
1 1 1 -17 -6  17 o 84.369  2.9587 68817.22   4813.32   68817.22   4813.32   0.0000     0.0000    84.369  2.9587 ?       ?      0.000000       2.958732  
1 1 1 -17 -6  18 o 35.623  2.4301 12310.47   1661.81   12310.47   1661.81   0.0000     0.0000    35.623  2.4301 ?       ?      0.000000       2.430145  
1 1 1 -17 -6  19 o 17.947  2.8971 3189.33    969.918   3189.33    969.918   0.0000     0.0000    17.947  2.8971 ?       ?      0.000000       2.897131  
1 1 1 -17 -6  20 o 48.287  2.4692 22572.82   2294.95   22572.82   2294.95   0.0000     0.0000    48.287  2.4692 ?       ?      0.000000       2.469235  
1 1 1 -17 -6  21 o 51.915  2.2326 26072.40   2233.08   26072.40   2233.08   0.0000     0.0000    51.915  2.2326 ?       ?      0.000000       2.232555  
1 1 1 -17 -6  22 o 36.535  2.4576 12947.41   1723.90   12947.41   1723.90   0.0000     0.0000    36.535  2.4576 ?       ?      0.000000       2.457562  
1 1 1 -17 -6  23 o 40.648  2.4461 16012.02   1911.33   16012.02   1911.33   0.0000     0.0000    40.648  2.4461 ?       ?      0.000000       2.446146  
1 1 1 -17 -6  24 o 38.737  2.1153 14532.85   1576.42   14532.85   1576.42   0.0000     0.0000    38.737  2.1153 ?       ?      0.000000       2.115256  
1 1 1 -17 -6  25 o 43.388  2.4482 18235.59   2043.04   18235.59   2043.04   0.0000     0.0000    43.388  2.4482 ?       ?      0.000000       2.448172  
1 1 1 -17 -6  26 o 37.828  2.1287 13861.40   1548.83   13861.40   1548.83   0.0000     0.0000    37.828  2.1287 ?       ?      0.000000       2.128697  
1 1 1 -17 -6  27 o 17.975  2.9787 3203.17    997.821   3203.17    997.821   0.0000     0.0000    17.975  2.9787 ?       ?      0.000000       2.978713  
1 1 1 -17 -6  28 o 30.107  2.1805 8798.30    1259.21   8798.30    1259.21   0.0000     0.0000    30.107  2.1805 ?       ?      0.000000       2.180507  
1 1 1 -17 -5  1  o 59.210  2.5668 33915.75   2928.08   38092.57   4151.01   29779.25   4130.93   62.714  3.4405 55.398  3.8859 7.316845       5.190107  
1 1 1 -17 -5  2  o 28.234  2.3690 7751.45    1279.79   9367.48    1835.70   6223.21    1785.14   30.991  3.1091 25.104  3.8009 5.887112       4.910570  
1 1 1 -17 -5  3  o 98.001  3.2249 92838.87   6095.15   92838.87   6095.15   0.0000     0.0000    98.001  3.2249 ?       ?      0.000000       3.224899  
1 1 1 -17 -5  4  o 30.334  2.4125 8941.35    1401.65   8941.35    1401.65   0.0000     0.0000    30.334  2.4125 ?       ?      0.000000       2.412498  
1 1 1 -17 -5  5  o 44.749  2.4643 19394.29   2121.37   19394.29   2121.37   0.0000     0.0000    44.749  2.4643 ?       ?      0.000000       2.464262  
1 1 1 -17 -5  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 -5  7  o 19.122  1.7880 3561.64    652.641   3561.64    652.641   0.0000     0.0000    19.122  1.7880 ?       ?      0.000000       1.788029  
1 1 1 -17 -5  8  o 85.930  2.9834 71385.56   4943.39   71385.56   4943.39   0.0000     0.0000    85.930  2.9834 ?       ?      0.000000       2.983397  
1 1 1 -17 -5  9  o 96.012  3.1634 89109.79   5857.49   89109.79   5857.49   0.0000     0.0000    96.012  3.1634 ?       ?      0.000000       3.163355  
1 1 1 -17 -5  10 o 127.123 3.7787 156182.00  9266.49   156182.00  9266.49   0.0000     0.0000    127.123 3.7787 ?       ?      0.000000       3.778712  
1 1 1 -17 -5  11 f 25.851  2.3094 6504.53    1140.84   6504.53    1140.84   0.0000     0.0000    25.851  2.3094 ?       ?      0.000000       2.309433  
1 1 1 -17 -5  12 o 52.184  3.4984 26413.17   3505.30   26413.17   3505.30   0.0000     0.0000    52.184  3.4984 ?       ?      0.000000       3.498443  
1 1 1 -17 -5  13 o 127.826 3.7923 157913.20  9351.27   157913.20  9351.27   0.0000     0.0000    127.826 3.7923 ?       ?      0.000000       3.792304  
1 1 1 -17 -5  14 o 72.704  2.5751 51105.01   3609.95   51105.01   3609.95   0.0000     0.0000    72.704  2.5751 ?       ?      0.000000       2.575122  
1 1 1 -17 -5  15 o 50.686  2.0678 24848.52   2019.86   24848.52   2019.86   0.0000     0.0000    50.686  2.0678 ?       ?      0.000000       2.067829  
1 1 1 -17 -5  16 o 80.506  2.8780 62663.66   4467.38   62663.66   4467.38   0.0000     0.0000    80.506  2.8780 ?       ?      0.000000       2.878007  
1 1 1 -17 -5  17 o 80.044  2.8683 61946.75   4426.70   61946.75   4426.70   0.0000     0.0000    80.044  2.8683 ?       ?      0.000000       2.868284  
1 1 1 -17 -5  18 o 46.256  2.0295 20700.14   1808.58   20700.14   1808.58   0.0000     0.0000    46.256  2.0295 ?       ?      0.000000       2.029536  
1 1 1 -17 -5  19 o 32.145  2.4405 10035.29   1503.72   10035.29   1503.72   0.0000     0.0000    32.145  2.4405 ?       ?      0.000000       2.440500  
1 1 1 -17 -5  20 o 26.733  2.4982 6960.78    1274.80   6960.78    1274.80   0.0000     0.0000    26.733  2.4982 ?       ?      0.000000       2.498223  
1 1 1 -17 -5  21 o 31.755  1.9949 9775.70    1217.23   9775.70    1217.23   0.0000     0.0000    31.755  1.9949 ?       ?      0.000000       1.994908  
1 1 1 -17 -5  22 o 32.398  2.4858 10194.78   1543.42   10194.78   1543.42   0.0000     0.0000    32.398  2.4858 ?       ?      0.000000       2.485830  
1 1 1 -17 -5  23 o 118.421 3.5867 135535.41  8193.27   135535.41  8193.27   0.0000     0.0000    118.421 3.5867 ?       ?      0.000000       3.586749  
1 1 1 -17 -5  24 o 91.274  3.0392 80533.49   5349.68   80533.49   5349.68   0.0000     0.0000    91.274  3.0392 ?       ?      0.000000       3.039177  
1 1 1 -17 -5  25 o 48.066  2.7644 22382.89   2555.27   22382.89   2555.27   0.0000     0.0000    48.066  2.7644 ?       ?      0.000000       2.764409  
1 1 1 -17 -5  26 f 40.438  2.4246 15846.56   1884.74   15846.56   1884.74   0.0000     0.0000    40.438  2.4246 ?       ?      0.000000       2.424564  
1 1 1 -17 -5  27 o 38.738  2.4133 14546.68   1796.46   14546.68   1796.46   0.0000     0.0000    38.738  2.4133 ?       ?      0.000000       2.413285  
1 1 1 -17 -5  28 o 34.885  2.4319 11808.10   1628.14   11808.10   1628.14   0.0000     0.0000    34.885  2.4319 ?       ?      0.000000       2.431943  
1 1 1 -17 -4  1  o 38.836  2.3725 14617.64   1770.89   18260.57   2518.87   11057.15   2490.21   43.381  3.0255 33.613  3.9090 9.768528       4.943126  
1 1 1 -17 -4  2  o 48.546  2.4517 22814.26   2291.10   27623.29   3256.02   18098.14   3224.42   53.392  3.1721 43.116  3.9151 10.27602       5.038882  
1 1 1 -17 -4  3  o 80.492  2.8938 62642.21   4491.00   58977.05   6360.01   66287.21   6342.49   78.037  4.2360 82.759  3.9801 -4.721252      5.812470  
1 1 1 -17 -4  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 -4  5  o 64.880  2.6709 40714.79   3339.38   40714.79   3339.38   0.0000     0.0000    64.880  2.6709 ?       ?      0.000000       2.670899  
1 1 1 -17 -4  6  o 87.242  3.0083 73581.17   5060.93   73581.17   5060.93   0.0000     0.0000    87.242  3.0083 ?       ?      0.000000       3.008329  
1 1 1 -17 -4  7  o 56.065  2.5192 30413.49   2720.71   30413.49   2720.71   0.0000     0.0000    56.065  2.5192 ?       ?      0.000000       2.519230  
1 1 1 -17 -4  8  o 59.662  2.3019 34421.91   2647.28   34421.91   2647.28   0.0000     0.0000    59.662  2.3019 ?       ?      0.000000       2.301926  
1 1 1 -17 -4  9  o 38.010  2.3320 14003.02   1703.59   14003.02   1703.59   0.0000     0.0000    38.010  2.3320 ?       ?      0.000000       2.332045  
1 1 1 -17 -4  10 o 171.709 5.0020 284939.69  16569.29  284939.69  16569.29  0.0000     0.0000    171.709 5.0020 ?       ?      0.000000       5.002015  
1 1 1 -17 -4  11 o 93.494  3.1114 84498.85   5610.12   84498.85   5610.12   0.0000     0.0000    93.494  3.1114 ?       ?      0.000000       3.111450  
1 1 1 -17 -4  12 o 95.102  3.1399 87428.93   5758.87   87428.93   5758.87   0.0000     0.0000    95.102  3.1399 ?       ?      0.000000       3.139874  
1 1 1 -17 -4  13 o 34.881  2.3103 11800.12   1547.56   11800.12   1547.56   0.0000     0.0000    34.881  2.3103 ?       ?      0.000000       2.310350  
1 1 1 -17 -4  14 o 84.066  2.9404 68324.24   4766.46   68324.24   4766.46   0.0000     0.0000    84.066  2.9404 ?       ?      0.000000       2.940445  
1 1 1 -17 -4  15 o 99.328  3.2090 95367.22   6147.64   95367.22   6147.64   0.0000     0.0000    99.328  3.2090 ?       ?      0.000000       3.209047  
1 1 1 -17 -4  16 o 153.670 4.3415 228205.91  12871.30  228205.91  12871.30  0.0000     0.0000    153.670 4.3415 ?       ?      0.000000       4.341482  
1 1 1 -17 -4  17 o 51.447  2.4524 25615.56   2429.58   25615.56   2429.58   0.0000     0.0000    51.447  2.4524 ?       ?      0.000000       2.452418  
1 1 1 -17 -4  18 o 63.858  2.3737 39430.52   2922.27   39430.52   2922.27   0.0000     0.0000    63.858  2.3737 ?       ?      0.000000       2.373723  
1 1 1 -17 -4  19 o 38.394  2.4264 14290.84   1789.93   14290.84   1789.93   0.0000     0.0000    38.394  2.4264 ?       ?      0.000000       2.426436  
1 1 1 -17 -4  20 o 107.852 3.3822 112429.90  7035.81   112429.90  7035.81   0.0000     0.0000    107.852 3.3822 ?       ?      0.000000       3.382157  
1 1 1 -17 -4  21 o 19.269  2.7714 3658.75    1001.66   3658.75    1001.66   0.0000     0.0000    19.269  2.7714 ?       ?      0.000000       2.771414  
1 1 1 -17 -4  22 o 60.830  2.6000 35795.82   3047.39   35795.82   3047.39   0.0000     0.0000    60.830  2.6000 ?       ?      0.000000       2.600044  
1 1 1 -17 -4  23 o 103.506 3.3000 103554.60  6588.03   103554.60  6588.03   0.0000     0.0000    103.506 3.3000 ?       ?      0.000000       3.300022  
1 1 1 -17 -4  24 o 32.744  2.4621 10411.16   1545.49   10411.16   1545.49   0.0000     0.0000    32.744  2.4621 ?       ?      0.000000       2.462098  
1 1 1 -17 -4  25 o 103.465 3.3245 103474.70  6634.24   103474.70  6634.24   0.0000     0.0000    103.465 3.3245 ?       ?      0.000000       3.324545  
1 1 1 -17 -4  26 f 83.924  2.9354 68093.11   4750.23   68093.11   4750.23   0.0000     0.0000    83.924  2.9354 ?       ?      0.000000       2.935405  
1 1 1 -17 -4  27 o 24.888  2.5646 6044.61    1215.03   6044.61    1215.03   0.0000     0.0000    24.888  2.5646 ?       ?      0.000000       2.564605  
1 1 1 -17 -4  28 o 57.252  2.2918 31700.91   2528.79   31700.91   2528.79   0.0000     0.0000    57.252  2.2918 ?       ?      0.000000       2.291781  
1 1 1 -17 -3  1  o 81.610  2.9170 64393.44   4590.05   72817.24   6480.91   55915.34   6501.77   86.753  3.8781 75.966  4.4513 10.78649       5.903728  
1 1 1 -17 -3  2  o 63.671  3.7427 39280.57   4581.80   39280.57   4581.80   0.0000     0.0000    63.671  3.7427 ?       ?      0.000000       3.742707  
1 1 1 -17 -3  3  o 121.463 5.1945 142718.80  12156.64  0.0000     0.0000    142718.80  12156.64  ?       ?      121.463 5.1945 0.000000       5.194502  
1 1 1 -17 -3  4  f 60.265  2.5592 35132.24   2971.72   35687.38   4198.21   34574.75   4207.08   60.687  3.5983 59.726  3.6651 0.9609642      5.136187  
1 1 1 -17 -3  5  o 70.333  2.7093 47837.30   3673.16   45181.20   5187.01   50509.07   5202.28   68.289  3.9499 72.228  3.7424 -3.938042      5.441257  
1 1 1 -17 -3  6  o 68.717  2.5061 45656.94   3320.22   45656.94   3320.22   0.0000     0.0000    68.717  2.5061 ?       ?      0.000000       2.506109  
1 1 1 -17 -3  7  o 107.358 3.4078 111405.80  7056.43   111405.80  7056.43   0.0000     0.0000    107.358 3.4078 ?       ?      0.000000       3.407772  
1 1 1 -17 -3  8  o 117.638 3.5882 133751.70  8142.30   133751.70  8142.30   0.0000     0.0000    117.638 3.5882 ?       ?      0.000000       3.588206  
1 1 1 -17 -3  9  o 87.005  3.0006 73182.28   5034.25   73182.28   5034.25   0.0000     0.0000    87.005  3.0006 ?       ?      0.000000       3.000618  
1 1 1 -17 -3  10 o 236.064 6.2294 538468.88  28374.12  538468.88  28374.12  0.0000     0.0000    236.064 6.2294 ?       ?      0.000000       6.229356  
1 1 1 -17 -3  11 o 45.720  2.3929 20239.20   2105.45   20239.20   2105.45   0.0000     0.0000    45.720  2.3929 ?       ?      0.000000       2.392913  
1 1 1 -17 -3  12 o 64.942  3.7293 40858.96   4657.57   40858.96   4657.57   0.0000     0.0000    64.942  3.7293 ?       ?      0.000000       3.729329  
1 1 1 -17 -3  13 o 46.652  2.3969 21070.99   2152.27   21070.99   2152.27   0.0000     0.0000    46.652  2.3969 ?       ?      0.000000       2.396930  
1 1 1 -17 -3  14 o 99.856  3.2265 96382.61   6213.97   96382.61   6213.97   0.0000     0.0000    99.856  3.2265 ?       ?      0.000000       3.226542  
1 1 1 -17 -3  15 o 113.629 3.4950 124791.50  7660.22   124791.50  7660.22   0.0000     0.0000    113.629 3.4950 ?       ?      0.000000       3.494951  
1 1 1 -17 -3  16 f 124.833 3.7210 150607.41  8960.44   150607.41  8960.44   0.0000     0.0000    124.833 3.7210 ?       ?      0.000000       3.720954  
1 1 1 -17 -3  17 o 70.727  2.3662 48356.92   3227.39   48356.92   3227.39   0.0000     0.0000    70.727  2.3662 ?       ?      0.000000       2.366175  
1 1 1 -17 -3  18 o 85.724  2.9620 71043.67   4896.30   71043.67   4896.30   0.0000     0.0000    85.724  2.9620 ?       ?      0.000000       2.962018  
1 1 1 -17 -3  19 o 37.604  2.3784 13708.95   1718.38   13708.95   1718.38   0.0000     0.0000    37.604  2.3784 ?       ?      0.000000       2.378402  
1 1 1 -17 -3  20 o 27.182  2.4869 7194.35    1291.04   7194.35    1291.04   0.0000     0.0000    27.182  2.4869 ?       ?      0.000000       2.486896  
1 1 1 -17 -3  21 o 25.392  2.2631 6275.32    1098.14   6275.32    1098.14   0.0000     0.0000    25.392  2.2631 ?       ?      0.000000       2.263076  
1 1 1 -17 -3  22 o 37.896  1.9960 13905.92   1455.66   13905.92   1455.66   0.0000     0.0000    37.896  1.9960 ?       ?      0.000000       1.996026  
1 1 1 -17 -3  23 o 37.322  2.4345 13507.80   1745.13   13507.80   1745.13   0.0000     0.0000    37.322  2.4345 ?       ?      0.000000       2.434464  
1 1 1 -17 -3  24 o 76.892  2.8203 57166.80   4180.92   57166.80   4180.92   0.0000     0.0000    76.892  2.8203 ?       ?      0.000000       2.820320  
1 1 1 -17 -3  25 o 72.838  2.7555 51302.47   3869.12   51302.47   3869.12   0.0000     0.0000    72.838  2.7555 ?       ?      0.000000       2.755546  
1 1 1 -17 -3  26 o 64.909  2.4308 40739.95   3041.75   40739.95   3041.75   0.0000     0.0000    64.909  2.4308 ?       ?      0.000000       2.430833  
1 1 1 -17 -3  27 o 33.519  2.0477 10889.57   1319.22   10889.57   1319.22   0.0000     0.0000    33.519  2.0477 ?       ?      0.000000       2.047706  
1 1 1 -17 -3  28 o 53.316  2.4985 27508.24   2565.42   27508.24   2565.42   0.0000     0.0000    53.316  2.4985 ?       ?      0.000000       2.498517  
1 1 1 -17 -2  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 -2  2  o 58.203  2.2386 32759.08   2511.50   34326.55   3225.29   30344.56   4002.99   59.557  2.8121 55.934  3.7270 3.622490       4.668908  
1 1 1 -17 -2  3  o 111.353 3.4596 119846.30  7430.64   123244.20  10500.95  116438.50  10516.09  112.872 4.8286 109.699 4.9769 3.173241       6.934265  
1 1 1 -17 -2  4  o 19.264  2.2954 3634.38    837.195   2667.65    1180.47   4612.65    1187.50   16.295  3.8183 21.662  2.9123 -5.366879      4.802220  
1 1 1 -17 -2  5  o 160.250 4.7056 248181.80  14547.00  225745.80  21903.79  265886.91  19457.85  152.719 7.4492 165.827 6.0862 -13.10809      9.619354  
1 1 1 -17 -2  6  o 100.860 3.2476 98331.30   6317.46   97554.73   8924.80   99111.16   8943.71   100.408 4.6149 101.208 4.5878 -0.8007126     6.507331  
1 1 1 -17 -2  7  o 43.509  2.3714 18333.67   1985.08   18333.67   1985.08   0.0000     0.0000    43.509  2.3714 ?       ?      0.000000       2.371445  
1 1 1 -17 -2  8  f 164.402 4.8220 261208.20  15293.05  261208.20  15293.05  0.0000     0.0000    164.402 4.8220 ?       ?      0.000000       4.821999  
1 1 1 -17 -2  9  o 120.383 3.6434 140064.09  8460.68   140064.09  8460.68   0.0000     0.0000    120.383 3.6434 ?       ?      0.000000       3.643433  
1 1 1 -17 -2  10 o 143.177 4.1184 198109.80  11375.79  198109.80  11375.79  0.0000     0.0000    143.177 4.1184 ?       ?      0.000000       4.118412  
1 1 1 -17 -2  11 f 68.127  2.6783 44886.09   3516.87   44886.09   3516.87   0.0000     0.0000    68.127  2.6783 ?       ?      0.000000       2.678263  
1 1 1 -17 -2  12 o 93.414  3.0655 84351.99   5522.69   84351.99   5522.69   0.0000     0.0000    93.414  3.0655 ?       ?      0.000000       3.065456  
1 1 1 -17 -2  13 o 94.223  3.1194 85820.00   5668.32   85820.00   5668.32   0.0000     0.0000    94.223  3.1194 ?       ?      0.000000       3.119371  
1 1 1 -17 -2  14 o 66.485  2.6483 42749.65   3393.54   42749.65   3393.54   0.0000     0.0000    66.485  2.6483 ?       ?      0.000000       2.648322  
1 1 1 -17 -2  15 o 23.671  2.3409 5463.23    1056.09   5463.23    1056.09   0.0000     0.0000    23.671  2.3409 ?       ?      0.000000       2.340863  
1 1 1 -17 -2  16 o 106.492 3.4169 109617.70  7018.07   109617.70  7018.07   0.0000     0.0000    106.492 3.4169 ?       ?      0.000000       3.416910  
1 1 1 -17 -2  17 o 145.217 4.3571 203811.00  12205.56  203811.00  12205.56  0.0000     0.0000    145.217 4.3571 ?       ?      0.000000       4.357134  
1 1 1 -17 -2  18 o 93.377  3.0624 84284.19   5514.96   84284.19   5514.96   0.0000     0.0000    93.377  3.0624 ?       ?      0.000000       3.062389  
1 1 1 -17 -2  19 o 59.486  2.5422 34231.24   2913.73   34231.24   2913.73   0.0000     0.0000    59.486  2.5422 ?       ?      0.000000       2.542184  
1 1 1 -17 -2  20 o 57.179  2.5492 31632.36   2807.81   31632.36   2807.81   0.0000     0.0000    57.179  2.5492 ?       ?      0.000000       2.549156  
1 1 1 -17 -2  21 o 34.411  2.4041 11489.59   1587.60   11489.59   1587.60   0.0000     0.0000    34.411  2.4041 ?       ?      0.000000       2.404126  
1 1 1 -17 -2  22 o 11.758  3.3354 1367.98    792.192   1367.98    792.192   0.0000     0.0000    11.758  3.3354 ?       ?      0.000000       3.335367  
1 1 1 -17 -2  23 o 84.358  2.9494 68799.30   4797.51   68799.30   4797.51   0.0000     0.0000    84.358  2.9494 ?       ?      0.000000       2.949359  
1 1 1 -17 -2  24 o 16.844  2.8080 2813.68    881.311   2813.68    881.311   0.0000     0.0000    16.844  2.8080 ?       ?      0.000000       2.808049  
1 1 1 -17 -2  25 o 12.546  3.4325 1567.62    855.572   1567.62    855.572   0.0000     0.0000    12.546  3.4325 ?       ?      0.000000       3.432488  
1 1 1 -17 -2  26 o 61.224  2.5900 36259.34   3055.38   36259.34   3055.38   0.0000     0.0000    61.224  2.5900 ?       ?      0.000000       2.589976  
1 1 1 -17 -2  27 o 21.147  2.7034 4388.59    1078.84   4388.59    1078.84   0.0000     0.0000    21.147  2.7034 ?       ?      0.000000       2.703408  
1 1 1 -17 -2  28 o 40.313  2.4125 15748.39   1869.60   15748.39   1869.60   0.0000     0.0000    40.313  2.4125 ?       ?      0.000000       2.412507  
1 1 1 -17 -1  1  o 53.824  2.4819 28033.68   2572.92   30250.04   3613.79   25755.26   3664.05   55.870  3.3649 51.512  3.7080 4.357479       5.007166  
1 1 1 -17 -1  2  o 137.882 4.0081 183729.41  10661.44  177743.59  15050.00  189759.30  15105.25  135.552 5.7623 140.073 5.5952 -4.521591      8.031831  
1 1 1 -17 -1  3  o 91.031  3.0738 80108.30   5396.02   87050.23   7618.06   73118.51   7644.27   94.856  4.1688 86.899  4.5711 7.957481       6.186596  
1 1 1 -17 -1  4  o 48.354  2.0240 22616.46   1885.87   21176.79   2320.21   25419.19   3237.33   46.760  2.5794 51.202  3.2914 -4.442265      4.181665  
1 1 1 -17 -1  5  o 74.700  2.7780 53955.92   4000.65   51234.45   5647.56   56697.17   5668.04   72.730  4.0367 76.530  3.8474 -3.800232      5.576485  
1 1 1 -17 -1  6  o 30.785  1.7886 9182.06    1058.77   7940.10    1248.65   12359.74   1997.28   28.585  2.2808 35.657  2.9262 -7.072426      3.710049  
1 1 1 -17 -1  7  o 31.729  2.2763 9770.95    1385.51   9568.38    1961.60   9972.62    1957.23   31.306  3.2938 31.976  3.2130 -0.6698589     4.601364  
1 1 1 -17 -1  8  o 100.909 3.2553 98425.66   6335.52   98425.66   6335.52   0.0000     0.0000    100.909 3.2553 ?       ?      0.000000       3.255311  
1 1 1 -17 -1  9  o 177.102 4.8712 303091.31  16644.70  303091.31  16644.70  0.0000     0.0000    177.102 4.8712 ?       ?      0.000000       4.871204  
1 1 1 -17 -1  10 o 71.413  2.7350 49316.48   3764.99   49316.48   3764.99   0.0000     0.0000    71.413  2.7350 ?       ?      0.000000       2.735015  
1 1 1 -17 -1  11 o 18.352  2.4291 3308.93    839.777   3308.93    839.777   0.0000     0.0000    18.352  2.4291 ?       ?      0.000000       2.429066  
1 1 1 -17 -1  12 o 80.178  2.8698 62153.38   4436.40   62153.38   4436.40   0.0000     0.0000    80.178  2.8698 ?       ?      0.000000       2.869773  
1 1 1 -17 -1  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 -1  14 o 62.812  2.3571 38150.45   2854.12   38150.45   2854.12   0.0000     0.0000    62.812  2.3571 ?       ?      0.000000       2.357052  
1 1 1 -17 -1  15 o 83.717  2.7322 67746.41   4411.41   67746.41   4411.41   0.0000     0.0000    83.717  2.7322 ?       ?      0.000000       2.732234  
1 1 1 -17 -1  16 o 122.716 3.7601 145548.91  8900.51   145548.91  8900.51   0.0000     0.0000    122.716 3.7601 ?       ?      0.000000       3.760078  
1 1 1 -17 -1  17 o 85.364  4.1915 70532.83   6888.71   70532.83   6888.71   0.0000     0.0000    85.364  4.1915 ?       ?      0.000000       4.191461  
1 1 1 -17 -1  18 o 70.681  3.8439 48383.06   5227.19   48383.06   5227.19   0.0000     0.0000    70.681  3.8439 ?       ?      0.000000       3.843883  
1 1 1 -17 -1  19 o 15.587  2.3117 2397.07    674.806   2397.07    674.806   0.0000     0.0000    15.587  2.3117 ?       ?      0.000000       2.311706  
1 1 1 -17 -1  20 o 96.633  3.1556 90263.76   5881.07   90263.76   5881.07   0.0000     0.0000    96.633  3.1556 ?       ?      0.000000       3.155617  
1 1 1 -17 -1  21 o 72.625  2.7493 51003.33   3849.07   51003.33   3849.07   0.0000     0.0000    72.625  2.7493 ?       ?      0.000000       2.749301  
1 1 1 -17 -1  22 o 79.157  2.8528 60581.33   4353.96   60581.33   4353.96   0.0000     0.0000    79.157  2.8528 ?       ?      0.000000       2.852840  
1 1 1 -17 -1  23 o 65.624  2.6514 41651.42   3353.25   41651.42   3353.25   0.0000     0.0000    65.624  2.6514 ?       ?      0.000000       2.651371  
1 1 1 -17 -1  24 o 13.633  3.3220 1866.72    866.498   1866.72    866.498   0.0000     0.0000    13.633  3.3220 ?       ?      0.000000       3.322049  
1 1 1 -17 -1  25 o 20.195  2.7744 4012.23    1053.50   4012.23    1053.50   0.0000     0.0000    20.195  2.7744 ?       ?      0.000000       2.774441  
1 1 1 -17 -1  26 o 30.095  2.4549 8804.03    1414.40   8804.03    1414.40   0.0000     0.0000    30.095  2.4549 ?       ?      0.000000       2.454866  
1 1 1 -17 -1  27 o 53.558  2.4991 27758.57   2577.75   27758.57   2577.75   0.0000     0.0000    53.558  2.4991 ?       ?      0.000000       2.499099  
1 1 1 -17 -1  28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 0   1  f 123.327 3.6967 146997.09  8794.48   136025.59  12397.13  158111.91  12477.81  118.565 5.4286 127.862 5.0632 -9.297424      7.423342  
1 1 1 -17 0   2  o 96.722  3.1748 90431.77   5922.22   83457.12   8347.85   97498.90   8403.00   92.850  4.6705 100.391 4.3445 -7.540489      6.378701  
1 1 1 -17 0   3  o 29.336  2.2681 8359.83    1275.02   6874.50    1792.92   9879.54    1813.55   26.438  3.6054 31.847  2.9834 -5.408878      4.679701  
1 1 1 -17 0   4  o 63.196  3.6880 38694.51   4481.38   38694.51   4481.38   0.0000     0.0000    63.196  3.6880 ?       ?      0.000000       3.687966  
1 1 1 -17 0   5  o 180.673 5.2726 315467.31  18377.28  309902.41  28004.06  319676.41  24355.10  178.964 8.1238 181.819 6.9490 -2.854691      10.69040  
1 1 1 -17 0   6  o 105.757 3.3396 108107.00  6812.27   105433.50  9621.05   110794.90  9647.00   104.384 4.7854 107.015 4.6792 -2.631256      6.692863  
1 1 1 -17 0   7  o 77.071  2.8169 57432.94   4185.69   58152.09   5914.09   56711.17   5924.85   77.502  3.9645 76.531  4.0229 0.9718094      5.648101  
1 1 1 -17 0   8  o 174.502 4.8063 294259.00  16181.76  300524.31  22877.71  287986.41  22891.22  176.288 6.7322 172.560 6.8829 3.727997       9.627921  
1 1 1 -17 0   9  o 69.128  2.6971 46213.89   3593.74   46213.89   3593.74   0.0000     0.0000    69.128  2.6971 ?       ?      0.000000       2.697090  
1 1 1 -17 0   10 o 54.685  2.4948 28935.73   2627.77   28935.73   2627.77   0.0000     0.0000    54.685  2.4948 ?       ?      0.000000       2.494809  
1 1 1 -17 0   11 o 50.269  2.4400 24458.33   2361.68   24458.33   2361.68   0.0000     0.0000    50.269  2.4400 ?       ?      0.000000       2.439986  
1 1 1 -17 0   12 o 33.132  2.2991 10650.46   1461.91   10650.46   1461.91   0.0000     0.0000    33.132  2.2991 ?       ?      0.000000       2.299071  
1 1 1 -17 0   13 o 96.108  3.1524 89287.14   5843.14   89287.14   5843.14   0.0000     0.0000    96.108  3.1524 ?       ?      0.000000       3.152413  
1 1 1 -17 0   14 o 135.840 4.0819 178338.50  10696.14  178338.50  10696.14  0.0000     0.0000    135.840 4.0819 ?       ?      0.000000       4.081912  
1 1 1 -17 0   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 0   16 f 116.072 3.6012 130217.60  8062.73   130217.60  8062.73   0.0000     0.0000    116.072 3.6012 ?       ?      0.000000       3.601243  
1 1 1 -17 0   17 o 68.384  2.6691 45223.86   3518.09   45223.86   3518.09   0.0000     0.0000    68.384  2.6691 ?       ?      0.000000       2.669065  
1 1 1 -17 0   18 o 113.637 3.4863 124810.40  7641.92   124810.40  7641.92   0.0000     0.0000    113.637 3.4863 ?       ?      0.000000       3.486308  
1 1 1 -17 0   19 o 19.998  2.4073 3917.69    911.045   3917.69    911.045   0.0000     0.0000    19.998  2.4073 ?       ?      0.000000       2.407297  
1 1 1 -17 0   20 o 58.800  2.5433 33447.64   2881.20   33447.64   2881.20   0.0000     0.0000    58.800  2.5433 ?       ?      0.000000       2.543287  
1 1 1 -17 0   21 o 71.347  2.7291 49225.66   3753.45   49225.66   3753.45   0.0000     0.0000    71.347  2.7291 ?       ?      0.000000       2.729126  
1 1 1 -17 0   22 o 80.759  2.8774 63056.66   4480.52   63056.66   4480.52   0.0000     0.0000    80.759  2.8774 ?       ?      0.000000       2.877418  
1 1 1 -17 0   23 o 66.956  2.6652 43357.40   3439.39   43357.40   3439.39   0.0000     0.0000    66.956  2.6652 ?       ?      0.000000       2.665212  
1 1 1 -17 0   24 o 66.246  2.6589 42444.07   3394.71   42444.07   3394.71   0.0000     0.0000    66.246  2.6589 ?       ?      0.000000       2.658867  
1 1 1 -17 0   25 o 10.717  3.3813 1090.85    782.238   1090.85    782.238   0.0000     0.0000    10.717  3.3813 ?       ?      0.000000       3.381321  
1 1 1 -17 0   26 o 55.468  2.5017 29769.45   2672.92   29769.45   2672.92   0.0000     0.0000    55.468  2.5017 ?       ?      0.000000       2.501677  
1 1 1 -17 0   27 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 0   28 o 11.160  2.5726 1251.19    543.107   1251.19    543.107   0.0000     0.0000    11.160  2.5726 ?       ?      0.000000       2.572585  
1 1 1 -17 1   1  o 97.353  3.1635 91612.05   5939.68   86890.64   8306.36   96552.45   8496.82   94.751  4.5527 99.898  4.4151 -5.146835      6.341947  
1 1 1 -17 1   2  o 60.873  2.5738 35844.17   3018.91   33422.91   4247.66   38315.60   4291.44   58.713  3.7660 62.892  3.5476 -4.179882      5.173862  
1 1 1 -17 1   3  o 37.944  2.3155 13954.22   1688.65   12598.06   2376.57   15337.02   2399.81   35.954  3.4657 39.729  3.1537 -3.775204      4.685772  
1 1 1 -17 1   4  o 165.949 4.6225 266124.31  14799.71  277466.00  20906.73  254732.00  20953.25  169.393 6.4024 162.283 6.7002 7.110168       9.267304  
1 1 1 -17 1   5  o 222.199 5.8992 477078.50  25291.90  455575.19  35742.38  498644.00  35793.99  217.042 8.5440 227.098 8.1748 -10.05640      11.82480  
1 1 1 -17 1   6  o 140.755 4.0654 191463.70  11039.17  206297.20  15594.68  176565.00  15628.88  146.061 5.5386 135.090 6.0057 10.97104       8.169704  
1 1 1 -17 1   7  o 101.813 3.2634 100195.80  6408.26   102390.70  9054.83   97993.30   9070.49   102.873 4.5691 100.630 4.6802 2.242867       6.540722  
1 1 1 -17 1   8  o 103.653 3.3099 103849.10  6617.13   94479.58   9391.17   113087.50  9325.24   98.793  4.9379 108.127 4.4754 -9.334129      6.664249  
1 1 1 -17 1   9  o 79.863  3.7039 61720.36   5697.01   61720.36   5697.01   0.0000     0.0000    79.863  3.7039 ?       ?      0.000000       3.703851  
1 1 1 -17 1   10 o 66.277  2.4192 42471.58   3091.24   42471.58   3091.24   0.0000     0.0000    66.277  2.4192 ?       ?      0.000000       2.419203  
1 1 1 -17 1   11 o 40.668  2.3451 16023.36   1834.00   16023.36   1834.00   0.0000     0.0000    40.668  2.3451 ?       ?      0.000000       2.345089  
1 1 1 -17 1   12 o 26.178  2.3068 6668.59    1154.27   6668.59    1154.27   0.0000     0.0000    26.178  2.3068 ?       ?      0.000000       2.306757  
1 1 1 -17 1   13 o 94.967  3.1319 87180.52   5736.02   87180.52   5736.02   0.0000     0.0000    94.967  3.1319 ?       ?      0.000000       3.131853  
1 1 1 -17 1   14 o 205.990 5.5208 410020.00  21942.59  410020.00  21942.59  0.0000     0.0000    205.990 5.5208 ?       ?      0.000000       5.520816  
1 1 1 -17 1   15 o 87.116  2.8294 73359.27   4753.83   73359.27   4753.83   0.0000     0.0000    87.116  2.8294 ?       ?      0.000000       2.829382  
1 1 1 -17 1   16 o 134.531 3.9222 174908.70  10179.30  174908.70  10179.30  0.0000     0.0000    134.531 3.9222 ?       ?      0.000000       3.922208  
1 1 1 -17 1   17 o 123.137 3.6828 146543.30  8748.04   146543.30  8748.04   0.0000     0.0000    123.137 3.6828 ?       ?      0.000000       3.682819  
1 1 1 -17 1   18 o 38.493  2.3124 14359.29   1711.10   14359.29   1711.10   0.0000     0.0000    38.493  2.3124 ?       ?      0.000000       2.312429  
1 1 1 -17 1   19 o 58.002  2.5187 32546.76   2814.64   32546.76   2814.64   0.0000     0.0000    58.002  2.5187 ?       ?      0.000000       2.518745  
1 1 1 -17 1   20 o 92.140  3.0699 82069.34   5454.98   82069.34   5454.98   0.0000     0.0000    92.140  3.0699 ?       ?      0.000000       3.069875  
1 1 1 -17 1   21 o 154.734 4.3539 231374.80  12997.69  231374.80  12997.69  0.0000     0.0000    154.734 4.3539 ?       ?      0.000000       4.353937  
1 1 1 -17 1   22 o 82.071  2.8913 65120.24   4575.37   65120.24   4575.37   0.0000     0.0000    82.071  2.8913 ?       ?      0.000000       2.891254  
1 1 1 -17 1   23 o 41.371  2.3946 16582.35   1905.00   16582.35   1905.00   0.0000     0.0000    41.371  2.3946 ?       ?      0.000000       2.394576  
1 1 1 -17 1   24 o 27.888  2.4895 7569.88    1326.71   7569.88    1326.71   0.0000     0.0000    27.888  2.4895 ?       ?      0.000000       2.489503  
1 1 1 -17 1   25 o 45.351  2.3530 19913.21   2053.76   19913.21   2053.76   0.0000     0.0000    45.351  2.3530 ?       ?      0.000000       2.352996  
1 1 1 -17 1   26 o 95.994  3.1309 89074.02   5796.42   89074.02   5796.42   0.0000     0.0000    95.994  3.1309 ?       ?      0.000000       3.130883  
1 1 1 -17 1   27 o 25.655  2.2691 6404.98    1112.66   6404.98    1112.66   0.0000     0.0000    25.655  2.2691 ?       ?      0.000000       2.269140  
1 1 1 -17 1   28 o 56.848  2.4775 31264.35   2713.36   31264.35   2713.36   0.0000     0.0000    56.848  2.4775 ?       ?      0.000000       2.477472  
1 1 1 -17 2   1  o 112.637 3.4795 122623.40  7559.78   115106.70  10650.24  130256.70  10732.51  109.064 5.0704 116.046 4.7993 -6.981667      6.981554  
1 1 1 -17 2   2  o 117.334 3.6350 133064.70  8226.93   115810.10  11871.21  149009.30  11411.66  109.370 5.6395 124.133 4.7692 -14.76315      7.385683  
1 1 1 -17 2   3  o 146.593 4.1959 207672.80  11866.52  212512.70  16761.32  202809.20  16802.34  148.236 5.8666 144.800 6.0217 3.435623       8.407004  
1 1 1 -17 2   4  o 104.543 3.3376 105641.20  6729.87   99922.30   9542.41   111300.80  9492.72   101.609 4.8772 107.263 4.5932 -5.654488      6.699569  
1 1 1 -17 2   5  f 39.240  2.3219 14920.07   1751.64   15483.84   2465.96   14345.91   2488.58   39.914  3.2266 38.395  3.3910 1.518776       4.680799  
1 1 1 -17 2   6  o 151.695 4.2997 222378.59  12583.42  221894.09  17774.53  222865.30  17816.83  151.469 6.0888 151.800 6.0899 -0.3316193     8.611653  
1 1 1 -17 2   7  o 36.113  1.7288 12622.14   1202.19   13029.74   1430.16   11640.47   2219.45   36.678  2.0269 34.557  3.3684 2.121338       3.931244  
1 1 1 -17 2   8  o 71.695  2.5320 49695.39   3500.26   49517.95   4638.94   49929.96   5333.68   71.532  3.3675 71.805  3.8605 -0.2728195     5.122849  
1 1 1 -17 2   9  o 44.571  1.9347 19218.40   1661.34   18597.96   2028.29   20483.20   2895.97   43.821  2.4060 45.940  3.2859 -2.119308      4.072548  
1 1 1 -17 2   10 f 81.311  3.7629 63977.70   5892.78   63977.70   5892.78   0.0000     0.0000    81.311  3.7629 ?       ?      0.000000       3.762877  
1 1 1 -17 2   11 o 65.964  2.6488 42083.59   3367.45   42083.59   3367.45   0.0000     0.0000    65.964  2.6488 ?       ?      0.000000       2.648796  
1 1 1 -17 2   12 o 51.554  2.4542 25721.84   2436.46   25721.84   2436.46   0.0000     0.0000    51.554  2.4542 ?       ?      0.000000       2.454247  
1 1 1 -17 2   13 o 148.572 4.4338 213335.59  12707.46  213335.59  12707.46  0.0000     0.0000    148.572 4.4338 ?       ?      0.000000       4.433807  
1 1 1 -17 2   14 o 100.372 3.2293 97380.73   6251.59   97380.73   6251.59   0.0000     0.0000    100.372 3.2293 ?       ?      0.000000       3.229344  
1 1 1 -17 2   15 f 74.479  2.6486 53631.39   3803.54   53631.39   3803.54   0.0000     0.0000    74.479  2.6486 ?       ?      0.000000       2.648591  
1 1 1 -17 2   16 o 82.807  2.9059 66292.97   4639.81   66292.97   4639.81   0.0000     0.0000    82.807  2.9059 ?       ?      0.000000       2.905876  
1 1 1 -17 2   17 o 70.370  2.7001 47886.75   3662.64   47886.75   3662.64   0.0000     0.0000    70.370  2.7001 ?       ?      0.000000       2.700120  
1 1 1 -17 2   18 o 50.245  2.4208 24433.48   2342.02   24433.48   2342.02   0.0000     0.0000    50.245  2.4208 ?       ?      0.000000       2.420758  
1 1 1 -17 2   19 o 88.877  4.2771 76450.41   7319.58   76450.41   7319.58   0.0000     0.0000    88.877  4.2771 ?       ?      0.000000       4.277061  
1 1 1 -17 2   20 o 31.336  2.2844 9532.33    1372.97   9532.33    1372.97   0.0000     0.0000    31.336  2.2844 ?       ?      0.000000       2.284428  
1 1 1 -17 2   21 o 33.038  2.3245 10592.03   1473.68   10592.03   1473.68   0.0000     0.0000    33.038  2.3245 ?       ?      0.000000       2.324533  
1 1 1 -17 2   22 o 56.407  2.5100 30783.58   2727.34   30783.58   2727.34   0.0000     0.0000    56.407  2.5100 ?       ?      0.000000       2.509967  
1 1 1 -17 2   23 o 80.641  2.8704 62872.20   4463.10   62872.20   4463.10   0.0000     0.0000    80.641  2.8704 ?       ?      0.000000       2.870420  
1 1 1 -17 2   24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 2   25 o 72.352  2.7164 50618.45   3788.82   50618.45   3788.82   0.0000     0.0000    72.352  2.7164 ?       ?      0.000000       2.716425  
1 1 1 -17 2   26 o 128.633 3.7803 159910.59  9380.72   159910.59  9380.72   0.0000     0.0000    128.633 3.7803 ?       ?      0.000000       3.780302  
1 1 1 -17 2   27 o 7.2173  2.5894 421.584    458.734   421.584    458.734   0.0000     0.0000    7.2173  2.5894 ?       ?      0.000000       2.589449  
1 1 1 -17 2   28 o 62.028  2.5562 37215.00   3055.49   37215.00   3055.49   0.0000     0.0000    62.028  2.5562 ?       ?      0.000000       2.556186  
1 1 1 -17 3   1  o 27.694  2.2653 7455.13    1200.93   8912.09    1680.72   5935.29    1716.60   30.240  2.9140 24.512  3.7450 5.728334       4.745113  
1 1 1 -17 3   2  o 75.333  2.6720 54867.05   3881.21   66489.63   5822.77   45574.48   5206.50   82.901  3.6459 68.587  3.9474 14.31339       5.373514  
1 1 1 -17 3   3  o 186.010 5.4165 334381.69  19436.86  336420.81  25696.72  331654.91  29714.71  186.519 7.1471 185.142 8.3321 1.377365       10.97743  
1 1 1 -17 3   4  o 164.444 4.5876 261321.41  14554.95  272753.00  20569.53  249858.09  20598.13  167.948 6.3534 160.722 6.6506 7.225800       9.197609  
1 1 1 -17 3   5  o 148.159 4.4054 212149.50  12591.05  228806.00  16951.45  191650.41  18805.37  153.828 5.7161 140.711 6.9417 13.11687       8.992289  
1 1 1 -17 3   6  o 123.070 3.6933 146383.30  8768.17   152400.20  12379.11  140325.50  12421.11  125.526 5.1173 120.431 5.3540 5.094231       7.406200  
1 1 1 -17 3   7  o 51.680  2.0700 25831.20   2061.84   25520.02   2568.90   26394.59   3456.58   51.343  2.5993 52.169  3.4503 -0.8252563     4.319770  
1 1 1 -17 3   8  o 33.645  1.8228 10962.64   1179.94   9503.46    1402.37   14499.64   2183.36   31.285  2.3381 38.638  2.9483 -7.353640      3.762830  
1 1 1 -17 3   9  o 47.394  1.9909 21728.04   1818.16   21070.95   2240.65   22994.73   3110.98   46.647  2.4964 48.686  3.3288 -2.038990      4.160848  
1 1 1 -17 3   10 o 81.332  2.8883 63954.57   4529.50   70021.30   6408.30   57897.77   6403.05   85.066  3.9113 77.314  4.3054 7.752022       5.816787  
1 1 1 -17 3   11 o 177.943 4.8864 305978.31  16776.16  305978.31  16776.16  0.0000     0.0000    177.943 4.8864 ?       ?      0.000000       4.886438  
1 1 1 -17 3   12 o 79.783  2.8703 61543.62   4415.28   61543.62   4415.28   0.0000     0.0000    79.783  2.8703 ?       ?      0.000000       2.870292  
1 1 1 -17 3   13 o 95.596  3.1483 88337.65   5804.33   88337.65   5804.33   0.0000     0.0000    95.596  3.1483 ?       ?      0.000000       3.148313  
1 1 1 -17 3   14 f 126.937 3.8809 155733.91  9502.64   155733.91  9502.64   0.0000     0.0000    126.937 3.8809 ?       ?      0.000000       3.880934  
1 1 1 -17 3   15 o 162.749 4.5365 255960.91  14244.41  255960.91  14244.41  0.0000     0.0000    162.749 4.5365 ?       ?      0.000000       4.536495  
1 1 1 -17 3   16 f 193.032 5.5376 360093.59  20621.86  360093.59  20621.86  0.0000     0.0000    193.032 5.5376 ?       ?      0.000000       5.537553  
1 1 1 -17 3   17 o 12.713  2.6327 1618.83    625.085   1618.83    625.085   0.0000     0.0000    12.713  2.6327 ?       ?      0.000000       2.632695  
1 1 1 -17 3   18 o 21.956  2.3119 4706.28    965.586   4706.28    965.586   0.0000     0.0000    21.956  2.3119 ?       ?      0.000000       2.311940  
1 1 1 -17 3   19 o 53.666  2.4613 27868.05   2544.09   27868.05   2544.09   0.0000     0.0000    53.666  2.4613 ?       ?      0.000000       2.461296  
1 1 1 -17 3   20 o 75.018  2.7663 54415.30   4000.88   54415.30   4000.88   0.0000     0.0000    75.018  2.7663 ?       ?      0.000000       2.766330  
1 1 1 -17 3   21 o 20.949  2.4726 4296.83    981.091   4296.83    981.091   0.0000     0.0000    20.949  2.4726 ?       ?      0.000000       2.472560  
1 1 1 -17 3   22 o 71.773  2.7258 49813.36   3771.29   49813.36   3771.29   0.0000     0.0000    71.773  2.7258 ?       ?      0.000000       2.725776  
1 1 1 -17 3   23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 3   24 o 69.830  2.6812 47155.14   3609.04   47155.14   3609.04   0.0000     0.0000    69.830  2.6812 ?       ?      0.000000       2.681175  
1 1 1 -17 3   25 o 130.701 3.8309 165094.59  9659.31   165094.59  9659.31   0.0000     0.0000    130.701 3.8309 ?       ?      0.000000       3.830941  
1 1 1 -17 3   26 o 30.497  2.2588 9029.76    1320.89   9029.76    1320.89   0.0000     0.0000    30.497  2.2588 ?       ?      0.000000       2.258812  
1 1 1 -17 3   27 o 28.123  2.2605 7686.12    1217.36   7686.12    1217.36   0.0000     0.0000    28.123  2.2605 ?       ?      0.000000       2.260498  
1 1 1 -17 4   1  o 123.426 3.8149 147240.91  9082.47   146121.80  13210.52  148244.00  12507.39  122.888 5.5810 123.794 5.2435 -0.9057312     7.657835  
1 1 1 -17 4   2  o 81.211  2.8900 63765.28   4525.40   57600.82   6367.36   70057.29   6432.90   77.116  4.2924 85.087  3.9254 -7.971695      5.816682  
1 1 1 -17 4   3  o 73.222  2.7606 51843.85   3896.65   50649.47   5491.81   53054.80   5529.77   72.317  3.9472 74.023  3.8818 -1.705704      5.536156  
1 1 1 -17 4   4  o 77.418  2.8316 57951.35   4226.33   60913.88   5967.69   54970.39   5986.22   79.329  3.9074 75.338  4.1302 3.991234       5.685619  
1 1 1 -17 4   5  o 138.866 4.0272 186361.91  10788.70  189707.70  15243.34  183003.70  15271.76  140.052 5.6474 137.546 5.7620 2.505737       8.068102  
1 1 1 -17 4   6  o 162.011 4.5282 253646.09  14153.84  249235.09  19995.93  258075.41  20037.26  160.529 6.4632 163.359 6.3635 -2.830597      9.070118  
1 1 1 -17 4   7  o 225.501 8.4638 491709.19  36793.66  491709.19  36793.66  0.0000     0.0000    225.501 8.4638 ?       ?      0.000000       8.463814  
1 1 1 -17 4   8  o 66.490  2.6469 42755.68   3391.95   44996.41   4793.82   40509.11   4800.06   68.166  3.6549 64.655  3.8619 3.510506       5.317183  
1 1 1 -17 4   9  o 130.190 3.8351 163806.70  9631.82   163464.91  13621.62  164148.50  13621.29  129.997 5.4378 130.269 5.4262 -0.2724762     7.682063  
1 1 1 -17 4   10 o 112.355 3.4692 122011.50  7518.55   126028.30  10636.16  117999.80  10629.51  114.142 4.8361 110.432 4.9970 3.709427       6.954021  
1 1 1 -17 4   11 o 157.937 4.4383 241053.00  13523.92  241053.00  13523.92  0.0000     0.0000    157.937 4.4383 ?       ?      0.000000       4.438323  
1 1 1 -17 4   12 o 106.474 3.3835 109577.60  6948.43   109577.60  6948.43   0.0000     0.0000    106.474 3.3835 ?       ?      0.000000       3.383507  
1 1 1 -17 4   13 o 154.597 4.3637 230966.91  13015.36  230966.91  13015.36  0.0000     0.0000    154.597 4.3637 ?       ?      0.000000       4.363742  
1 1 1 -17 4   14 o 190.890 5.5318 352152.91  20371.49  352152.91  20371.49  0.0000     0.0000    190.890 5.5318 ?       ?      0.000000       5.531817  
1 1 1 -17 4   15 f 48.298  2.4031 22580.33   2234.41   22580.33   2234.41   0.0000     0.0000    48.298  2.4031 ?       ?      0.000000       2.403090  
1 1 1 -17 4   16 o 60.199  3.6238 35119.05   4193.38   35119.05   4193.38   0.0000     0.0000    60.199  3.6238 ?       ?      0.000000       3.623795  
1 1 1 -17 4   17 o 94.846  3.1238 86958.38   5713.96   86958.38   5713.96   0.0000     0.0000    94.846  3.1238 ?       ?      0.000000       3.123775  
1 1 1 -17 4   18 o 21.969  2.3016 4711.36    961.999   4711.36    961.999   0.0000     0.0000    21.969  2.3016 ?       ?      0.000000       2.301596  
1 1 1 -17 4   19 o 40.281  1.8527 15700.65   1437.34   15700.65   1437.34   0.0000     0.0000    40.281  1.8527 ?       ?      0.000000       1.852661  
1 1 1 -17 4   20 o 75.630  2.7813 55307.04   4055.39   55307.04   4055.39   0.0000     0.0000    75.630  2.7813 ?       ?      0.000000       2.781288  
1 1 1 -17 4   21 o 34.441  2.2544 11503.24   1491.23   11503.24   1491.23   0.0000     0.0000    34.441  2.2544 ?       ?      0.000000       2.254383  
1 1 1 -17 4   22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 4   23 o 35.036  2.2816 11903.46   1535.36   11903.46   1535.36   0.0000     0.0000    35.036  2.2816 ?       ?      0.000000       2.281558  
1 1 1 -17 4   24 f 55.509  2.4780 29812.21   2649.71   29812.21   2649.71   0.0000     0.0000    55.509  2.4780 ?       ?      0.000000       2.477989  
1 1 1 -17 4   25 o 27.497  2.2688 7350.35    1194.07   7350.35    1194.07   0.0000     0.0000    27.497  2.2688 ?       ?      0.000000       2.268800  
1 1 1 -17 4   26 o 47.544  2.3761 21880.94   2174.76   21880.94   2174.76   0.0000     0.0000    47.544  2.3761 ?       ?      0.000000       2.376124  
1 1 1 -17 4   27 o 29.819  1.7089 8614.03    979.955   8614.03    979.955   0.0000     0.0000    29.819  1.7089 ?       ?      0.000000       1.708864  
1 1 1 -17 5   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 5   2  o 150.706 4.4705 219505.00  12996.75  237179.30  17461.57  197551.59  19460.90  156.618 5.7831 142.859 7.0758 13.75912       9.138453  
1 1 1 -17 5   3  f 29.574  1.7708 8475.83    1006.74   12213.14   1939.45   7097.38    1177.86   35.449  2.8571 27.015  2.2789 8.434011       3.654655  
1 1 1 -17 5   4  o 187.978 5.5098 341497.69  19980.47  357397.50  30557.92  329623.59  26407.55  192.210 8.2515 184.611 7.4221 7.598618       11.09838  
1 1 1 -17 5   5  o 157.256 4.4260 238977.00  13428.12  238367.59  18981.46  239587.50  18999.00  156.992 6.2733 157.394 6.2630 -0.4022522     8.864505  
1 1 1 -17 5   6  o 138.213 4.0115 184612.50  10696.12  182630.50  15114.36  186601.00  15138.86  137.408 5.7081 138.898 5.6556 -1.490341      8.035430  
1 1 1 -17 5   7  o 295.453 7.6435 843462.12  43575.98  884185.62  61607.53  802690.50  61643.98  302.418 10.565 288.106 11.100 14.31171       15.32404  
1 1 1 -17 5   8  o 217.059 5.7853 455264.81  24229.40  493260.69  34253.26  417214.31  34277.86  225.879 7.8643 207.688 8.5646 18.19102       11.62752  
1 1 1 -17 5   9  f 237.337 6.2545 544289.88  28642.26  553865.88  40505.14  534712.81  40507.39  239.337 8.7782 235.151 8.9361 4.186264       12.52642  
1 1 1 -17 5   10 o 100.600 3.2378 97824.35   6282.23   107392.80  8890.58   88282.46   8878.24   105.369 4.3786 95.495  4.8298 9.873611       6.519115  
1 1 1 -17 5   11 o 130.293 5.8674 164255.20  14725.79  164255.20  14725.79  0.0000     0.0000    130.293 5.8674 ?       ?      0.000000       5.867387  
1 1 1 -17 5   12 o 130.794 3.8540 165331.59  9724.17   165331.59  9724.17   0.0000     0.0000    130.794 3.8540 ?       ?      0.000000       3.853959  
1 1 1 -17 5   13 o 68.325  3.7996 45217.42   4993.86   45217.42   4993.86   0.0000     0.0000    68.325  3.7996 ?       ?      0.000000       3.799600  
1 1 1 -17 5   14 o 128.234 3.7965 158923.70  9391.63   158923.70  9391.63   0.0000     0.0000    128.234 3.7965 ?       ?      0.000000       3.796519  
1 1 1 -17 5   15 o 59.734  2.8852 34534.79   3318.53   34534.79   3318.53   0.0000     0.0000    59.734  2.8852 ?       ?      0.000000       2.885223  
1 1 1 -17 5   16 o 56.712  2.5027 31116.93   2734.31   31116.93   2734.31   0.0000     0.0000    56.712  2.5027 ?       ?      0.000000       2.502726  
1 1 1 -17 5   17 f 113.391 3.4856 124270.40  7623.76   124270.40  7623.76   0.0000     0.0000    113.391 3.4856 ?       ?      0.000000       3.485591  
1 1 1 -17 5   18 o 83.435  2.9177 67301.63   4694.06   67301.63   4694.06   0.0000     0.0000    83.435  2.9177 ?       ?      0.000000       2.917700  
1 1 1 -17 5   19 f 44.928  2.3594 19544.53   2039.98   19544.53   2039.98   0.0000     0.0000    44.928  2.3594 ?       ?      0.000000       2.359429  
1 1 1 -17 5   20 o 52.236  3.4759 26464.30   3486.49   26464.30   3486.49   0.0000     0.0000    52.236  3.4759 ?       ?      0.000000       3.475890  
1 1 1 -17 5   21 o 107.261 3.3542 111201.10  6939.50   111201.10  6939.50   0.0000     0.0000    107.261 3.3542 ?       ?      0.000000       3.354210  
1 1 1 -17 5   22 o 89.697  3.0235 77775.68   5229.87   77775.68   5229.87   0.0000     0.0000    89.697  3.0235 ?       ?      0.000000       3.023479  
1 1 1 -17 5   23 o 65.064  2.6128 40942.83   3276.31   40942.83   3276.31   0.0000     0.0000    65.064  2.6128 ?       ?      0.000000       2.612766  
1 1 1 -17 5   24 o 79.515  2.8449 61130.43   4361.57   61130.43   4361.57   0.0000     0.0000    79.515  2.8449 ?       ?      0.000000       2.844870  
1 1 1 -17 5   25 o 50.168  2.4023 24358.78   2320.72   24358.78   2320.72   0.0000     0.0000    50.168  2.4023 ?       ?      0.000000       2.402294  
1 1 1 -17 5   26 o 56.651  2.4839 31048.84   2710.85   31048.84   2710.85   0.0000     0.0000    56.651  2.4839 ?       ?      0.000000       2.483863  
1 1 1 -17 5   27 o 28.290  2.2578 7777.10    1223.28   7777.10    1223.28   0.0000     0.0000    28.290  2.2578 ?       ?      0.000000       2.257778  
1 1 1 -17 6   1  o 307.747 11.248 915730.00  66737.59  0.0000     0.0000    915730.00  66737.59  ?       ?      307.747 11.248 0.000000       11.24807  
1 1 1 -17 6   2  o 82.957  2.9197 66533.41   4670.29   60019.48   6574.60   73168.38   6635.40   78.720  4.3415 86.958  3.9616 -8.238106      5.877289  
1 1 1 -17 6   3  o 156.908 4.4213 237920.41  13384.07  247048.09  18896.79  228732.30  18959.25  159.835 6.1333 153.776 6.3981 6.058899       8.863029  
1 1 1 -17 6   4  o 92.713  3.0493 83089.64   5452.26   79601.77   7571.91   86845.39   7857.32   90.691  4.3358 94.738  4.3058 -4.046936      6.110591  
1 1 1 -17 6   5  o 120.055 3.8236 139316.80  8853.75   135312.30  12518.83  143324.20  12523.36  118.250 5.4970 121.715 5.3408 -3.464737      7.664272  
1 1 1 -17 6   6  o 114.330 3.5167 126337.10  7755.41   125059.20  10961.60  127617.90  10974.03  113.694 5.0046 114.855 4.9592 -1.161369      7.045548  
1 1 1 -17 6   7  o 222.475 5.9098 478264.69  25368.87  474905.50  35864.41  481628.59  35889.60  221.611 8.3951 223.179 8.3416 -1.567368      11.83474  
1 1 1 -17 6   8  o 209.809 7.9486 425669.69  32148.22  425669.69  32148.22  0.0000     0.0000    209.809 7.9486 ?       ?      0.000000       7.948556  
1 1 1 -17 6   9  o 200.519 5.3959 388529.41  20876.23  370121.59  29518.25  406950.09  29528.64  195.625 7.8291 205.156 7.4654 -9.530396      10.81796  
1 1 1 -17 6   10 o 159.205 4.4609 244935.59  13701.73  259859.91  19383.84  230031.91  19370.51  163.933 6.1335 154.208 6.5191 9.725037       8.950895  
1 1 1 -17 6   11 o 96.514  3.1613 90041.34   5884.29   86063.45   8328.56   94006.05   8314.75   94.297  4.5872 98.571  4.3788 -4.274521      6.341640  
1 1 1 -17 6   12 o 74.658  2.7847 53895.38   4007.96   53895.38   4007.96   0.0000     0.0000    74.658  2.7847 ?       ?      0.000000       2.784720  
1 1 1 -17 6   13 o 101.875 3.2725 100318.80  6430.07   100318.80  6430.07   0.0000     0.0000    101.875 3.2725 ?       ?      0.000000       3.272521  
1 1 1 -17 6   14 o 59.403  2.5524 34135.83   2921.27   34135.83   2921.27   0.0000     0.0000    59.403  2.5524 ?       ?      0.000000       2.552417  
1 1 1 -17 6   15 o 57.714  2.5207 32224.88   2802.71   32224.88   2802.71   0.0000     0.0000    57.714  2.5207 ?       ?      0.000000       2.520668  
1 1 1 -17 6   16 o 89.911  3.0351 78148.28   5262.50   78148.28   5262.50   0.0000     0.0000    89.911  3.0351 ?       ?      0.000000       3.035096  
1 1 1 -17 6   17 o 104.784 3.3145 106127.00  6698.78   106127.00  6698.78   0.0000     0.0000    104.784 3.3145 ?       ?      0.000000       3.314489  
1 1 1 -17 6   18 o 88.409  3.0073 75561.30   5127.17   75561.30   5127.17   0.0000     0.0000    88.409  3.0073 ?       ?      0.000000       3.007338  
1 1 1 -17 6   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 6   20 o 55.984  2.4811 30323.16   2675.86   30323.16   2675.86   0.0000     0.0000    55.984  2.4811 ?       ?      0.000000       2.481145  
1 1 1 -17 6   21 o 64.238  2.5965 39911.15   3214.46   39911.15   3214.46   0.0000     0.0000    64.238  2.5965 ?       ?      0.000000       2.596456  
1 1 1 -17 6   22 o 68.649  2.6694 45574.17   3532.18   45574.17   3532.18   0.0000     0.0000    68.649  2.6694 ?       ?      0.000000       2.669380  
1 1 1 -17 6   23 o 47.887  2.3910 22197.90   2204.18   22197.90   2204.18   0.0000     0.0000    47.887  2.3910 ?       ?      0.000000       2.390990  
1 1 1 -17 6   24 o 19.123  2.3711 3585.19    856.905   3585.19    856.905   0.0000     0.0000    19.123  2.3711 ?       ?      0.000000       2.371132  
1 1 1 -17 6   25 o 38.862  2.3049 14634.57   1722.08   14634.57   1722.08   0.0000     0.0000    38.862  2.3049 ?       ?      0.000000       2.304894  
1 1 1 -17 6   26 o 15.209  2.5137 2293.06    712.563   2293.06    712.563   0.0000     0.0000    15.209  2.5137 ?       ?      0.000000       2.513706  
1 1 1 -17 7   1  o 98.212  3.1862 93235.79   6035.28   84315.45   8459.31   102483.40  8613.10   93.326  4.7088 102.930 4.3428 -9.603920      6.405646  
1 1 1 -17 7   2  o 35.823  2.2968 12442.49   1580.62   14676.55   2226.17   10171.29   2244.60   38.872  2.9884 32.247  3.6694 6.624180       4.732382  
1 1 1 -17 7   3  o 99.605  3.2314 95899.75   6207.61   103347.20  8752.26   88360.95   8805.76   103.361 4.3947 95.540  4.7878 7.821060       6.498941  
1 1 1 -17 7   4  o 112.451 3.4810 122220.00  7550.57   128187.70  10658.17  116207.40  10698.17  115.119 4.8047 109.586 5.0688 5.533119       6.984092  
1 1 1 -17 7   5  o 117.365 3.6509 133137.09  8264.93   138849.30  11434.85  126888.60  11959.54  119.812 4.9526 114.505 5.4237 5.307175       7.344741  
1 1 1 -17 7   6  o 159.849 4.4838 246921.80  13827.93  255318.59  19554.93  238523.59  19556.36  162.488 6.2433 157.036 6.4623 5.452194       8.985570  
1 1 1 -17 7   7  o 176.531 4.8550 301139.31  16535.80  293581.50  23379.77  308704.09  23390.54  174.228 6.9625 178.673 6.7912 -4.444534      9.726093  
1 1 1 -17 7   8  o 157.560 4.4296 239901.91  13464.94  229714.50  19034.49  250106.00  19050.12  154.106 6.4098 160.822 6.1450 -6.716156      8.879534  
1 1 1 -17 7   9  o 147.008 4.1967 208849.70  11902.23  211422.50  16830.71  206275.91  16833.87  147.853 5.9063 146.036 5.9816 1.816650       8.406176  
1 1 1 -17 7   10 o 99.894  3.2238 96457.08   6211.10   100704.20  8790.44   92222.72   8777.23   102.025 4.4723 97.616  4.6695 4.408699       6.465696  
1 1 1 -17 7   11 o 43.340  1.8890 18171.96   1577.24   17927.08   1917.65   18684.00   2773.00   43.026  2.3164 43.864  3.2976 -0.8387604     4.029903  
1 1 1 -17 7   12 f 199.052 5.3692 382868.31  20620.85  382868.31  20620.85  0.0000     0.0000    199.052 5.3692 ?       ?      0.000000       5.369164  
1 1 1 -17 7   13 o 148.834 4.4405 214085.91  12749.06  214085.91  12749.06  0.0000     0.0000    148.834 4.4405 ?       ?      0.000000       4.440516  
1 1 1 -17 7   14 o 65.706  2.6452 41754.88   3349.65   41754.88   3349.65   0.0000     0.0000    65.706  2.6452 ?       ?      0.000000       2.645183  
1 1 1 -17 7   15 o 21.704  2.3018 4599.82    950.122   4599.82    950.122   0.0000     0.0000    21.704  2.3018 ?       ?      0.000000       2.301822  
1 1 1 -17 7   16 o 53.177  2.4613 27364.22   2520.83   27364.22   2520.83   0.0000     0.0000    53.177  2.4613 ?       ?      0.000000       2.461312  
1 1 1 -17 7   17 o 78.854  2.7016 60110.63   4107.96   60110.63   4107.96   0.0000     0.0000    78.854  2.7016 ?       ?      0.000000       2.701575  
1 1 1 -17 7   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 7   19 o 97.226  3.1689 91375.05   5942.06   91375.05   5942.06   0.0000     0.0000    97.226  3.1689 ?       ?      0.000000       3.168873  
1 1 1 -17 7   20 f 45.290  2.3526 19859.99   2050.66   19859.99   2050.66   0.0000     0.0000    45.290  2.3526 ?       ?      0.000000       2.352612  
1 1 1 -17 7   21 o 45.778  2.3556 20288.76   2075.51   20288.76   2075.51   0.0000     0.0000    45.778  2.3556 ?       ?      0.000000       2.355617  
1 1 1 -17 7   22 o 45.066  2.3586 19664.41   2045.61   19664.41   2045.61   0.0000     0.0000    45.066  2.3586 ?       ?      0.000000       2.358640  
1 1 1 -17 7   23 o 69.712  2.6872 46995.30   3611.00   46995.30   3611.00   0.0000     0.0000    69.712  2.6872 ?       ?      0.000000       2.687245  
1 1 1 -17 7   24 o 52.769  2.4487 26946.32   2488.66   26946.32   2488.66   0.0000     0.0000    52.769  2.4487 ?       ?      0.000000       2.448719  
1 1 1 -17 7   25 o 33.055  2.2717 10600.51   1441.33   10600.51   1441.33   0.0000     0.0000    33.055  2.2717 ?       ?      0.000000       2.271650  
1 1 1 -17 7   26 o 57.769  2.5087 32284.99   2792.15   32284.99   2792.15   0.0000     0.0000    57.769  2.5087 ?       ?      0.000000       2.508730  
1 1 1 -17 8   1  o 179.216 4.9221 310369.50  17019.56  304300.59  24062.76  316445.00  24075.84  177.382 7.0383 180.898 6.9042 -3.515610      9.859339  
1 1 1 -17 8   2  o 50.224  3.4730 24473.50   3347.79   0.0000     0.0000    24473.50   3347.79   ?       ?      50.224  3.4730 0.000000       3.472957  
1 1 1 -17 8   3  o 126.212 3.7569 153951.20  9146.86   144473.00  12906.61  163515.09  12964.81  122.196 5.4832 130.028 5.1733 -7.831688      7.538471  
1 1 1 -17 8   4  o 110.600 3.4411 118230.40  7340.96   114440.10  10357.77  122056.00  10405.75  108.753 4.9446 112.326 4.8080 -3.573578      6.896848  
1 1 1 -17 8   5  o 82.184  2.8048 65295.15   4445.18   71968.27   6555.40   59614.93   6048.08   86.242  3.9464 78.472  4.0042 7.769844       5.622077  
1 1 1 -17 8   6  o 178.210 4.8941 306895.81  16827.78  310995.50  23797.74  302795.69  23798.41  179.332 6.8842 176.945 6.9780 2.387161       9.802333  
1 1 1 -17 8   7  o 80.031  2.8755 61926.83   4437.07   63148.52   6276.44   60706.27   6273.50   80.768  4.0367 79.183  4.1166 1.585342       5.765532  
1 1 1 -17 8   8  o 208.082 5.5769 418389.31  22390.66  413589.91  31665.30  423188.50  31665.04  206.807 7.9432 209.200 7.8516 -2.392975      11.16884  
1 1 1 -17 8   9  o 121.842 3.7694 143486.30  8858.83   144977.70  12900.97  142155.50  12186.11  122.410 5.4711 121.222 5.2176 1.188499       7.560195  
1 1 1 -17 8   10 f 157.888 4.4342 240903.09  13507.28  231695.20  19110.42  250095.00  19093.94  154.770 6.4076 160.818 6.1593 -6.047913      8.887896  
1 1 1 -17 8   11 o 97.488  4.5101 91967.45   8468.26   91967.45   8468.26   0.0000     0.0000    97.488  4.5101 ?       ?      0.000000       4.510142  
1 1 1 -17 8   12 f 172.445 6.7432 287584.50  22413.60  287584.50  22413.60  0.0000     0.0000    172.445 6.7432 ?       ?      0.000000       6.743243  
1 1 1 -17 8   13 o 208.867 5.5998 421550.09  22567.32  421550.09  22567.32  0.0000     0.0000    208.867 5.5998 ?       ?      0.000000       5.599813  
1 1 1 -17 8   14 f 31.220  2.2813 9461.69    1365.95   9461.69    1365.95   0.0000     0.0000    31.220  2.2813 ?       ?      0.000000       2.281309  
1 1 1 -17 8   15 o 48.614  2.4113 22876.24   2256.78   22876.24   2256.78   0.0000     0.0000    48.614  2.4113 ?       ?      0.000000       2.411336  
1 1 1 -17 8   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 8   17 o 61.613  2.5682 36719.79   3049.10   36719.79   3049.10   0.0000     0.0000    61.613  2.5682 ?       ?      0.000000       2.568156  
1 1 1 -17 8   18 o 54.183  2.4666 28406.46   2574.23   28406.46   2574.23   0.0000     0.0000    54.183  2.4666 ?       ?      0.000000       2.466605  
1 1 1 -17 8   19 o 90.958  2.9948 79974.80   5253.40   79974.80   5253.40   0.0000     0.0000    90.958  2.9948 ?       ?      0.000000       2.994757  
1 1 1 -17 8   20 o 21.965  2.2377 4707.02    935.982   4707.02    935.982   0.0000     0.0000    21.965  2.2377 ?       ?      0.000000       2.237732  
1 1 1 -17 8   21 o 54.896  2.4685 29157.61   2610.32   29157.61   2610.32   0.0000     0.0000    54.896  2.4685 ?       ?      0.000000       2.468534  
1 1 1 -17 8   22 o 30.465  2.2357 9010.05    1306.18   9010.05    1306.18   0.0000     0.0000    30.465  2.2357 ?       ?      0.000000       2.235688  
1 1 1 -17 8   23 o 104.993 3.3177 106550.50  6718.58   106550.50  6718.58   0.0000     0.0000    104.993 3.3177 ?       ?      0.000000       3.317658  
1 1 1 -17 8   24 o 27.735  2.2729 7477.81    1206.77   7477.81    1206.77   0.0000     0.0000    27.735  2.2729 ?       ?      0.000000       2.272918  
1 1 1 -17 8   25 o 33.891  2.2783 11141.17   1482.53   11141.17   1482.53   0.0000     0.0000    33.891  2.2783 ?       ?      0.000000       2.278340  
1 1 1 -17 9   1  o 141.661 4.0961 193938.20  11194.10  207531.20  15833.92  180355.80  15827.78  146.495 5.6071 136.535 6.0175 9.960449       8.224931  
1 1 1 -17 9   2  o 112.205 3.4821 121687.00  7536.23   126893.60  10651.08  116467.10  10664.60  114.534 4.8262 109.709 5.0470 4.824966       6.983172  
1 1 1 -17 9   3  o 114.597 3.5267 126928.00  7795.79   129894.40  11006.93  123942.10  11042.99  115.878 4.9298 113.181 5.0650 2.697029       7.068055  
1 1 1 -17 9   4  o 176.680 4.8622 301650.09  16574.30  311491.00  23413.37  291765.00  23465.92  179.479 6.7670 173.685 7.0103 5.793930       9.743580  
1 1 1 -17 9   5  o 81.471  2.8966 64173.57   4550.18   63343.31   6424.21   65009.39   6445.69   80.888  4.1261 81.950  4.0857 -1.061638      5.806674  
1 1 1 -17 9   6  o 120.644 3.6458 140672.41  8484.69   142098.70  11995.76  139244.50  12002.57  121.201 5.1366 119.973 5.1927 1.228020       7.304032  
1 1 1 -17 9   7  o 93.276  3.0661 84101.97   5515.58   90527.29   7933.39   78090.73   7673.50   96.732  4.2572 89.819  4.4375 6.912422       6.149418  
1 1 1 -17 9   8  o 61.650  2.5857 36764.62   3071.71   38893.21   4348.94   34645.55   4339.18   63.365  3.5683 59.780  3.7779 3.584671       5.196640  
1 1 1 -17 9   9  o 114.157 3.5130 125955.40  7735.62   121507.20  10948.38  130389.80  10931.29  112.062 5.0721 116.102 4.8863 -4.039871      7.042871  
1 1 1 -17 9   10 o 94.868  3.1328 86999.38   5731.75   83628.26   8117.35   90351.58   8094.53   92.952  4.5356 96.634  4.3486 -3.681389      6.283473  
1 1 1 -17 9   11 o 45.368  2.3685 19928.50   2067.99   16113.03   2936.07   23684.80   2913.22   40.674  3.7811 49.431  3.0668 -8.756828      4.868474  
1 1 1 -17 9   12 o 216.613 6.2436 453449.41  26091.18  463888.91  40375.61  445964.31  34188.42  218.974 9.5708 214.748 8.2591 4.226013       12.64166  
1 1 1 -17 9   13 o 62.692  2.6019 38016.51   3143.26   38016.51   3143.26   0.0000     0.0000    62.692  2.6019 ?       ?      0.000000       2.601851  
1 1 1 -17 9   14 o 81.927  2.9085 64892.68   4594.48   64892.68   4594.48   0.0000     0.0000    81.927  2.9085 ?       ?      0.000000       2.908517  
1 1 1 -17 9   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 9   16 f 85.572  4.2104 70877.76   6936.66   70877.76   6936.66   0.0000     0.0000    85.572  4.2104 ?       ?      0.000000       4.210430  
1 1 1 -17 9   17 o 31.416  2.2502 9579.33    1356.17   9579.33    1356.17   0.0000     0.0000    31.416  2.2502 ?       ?      0.000000       2.250164  
1 1 1 -17 9   18 o 29.832  2.2434 8641.89    1283.01   8641.89    1283.01   0.0000     0.0000    29.832  2.2434 ?       ?      0.000000       2.243446  
1 1 1 -17 9   19 o 49.480  2.4084 23696.82   2294.49   23696.82   2294.49   0.0000     0.0000    49.480  2.4084 ?       ?      0.000000       2.408418  
1 1 1 -17 9   20 o 57.190  2.5049 31642.78   2759.86   31642.78   2759.86   0.0000     0.0000    57.190  2.5049 ?       ?      0.000000       2.504901  
1 1 1 -17 9   21 f 43.284  2.3346 18143.54   1944.27   18143.54   1944.27   0.0000     0.0000    43.284  2.3346 ?       ?      0.000000       2.334564  
1 1 1 -17 9   22 o 55.115  2.4751 29390.77   2627.75   29390.77   2627.75   0.0000     0.0000    55.115  2.4751 ?       ?      0.000000       2.475120  
1 1 1 -17 9   23 o 50.019  2.4191 24215.37   2329.89   24215.37   2329.89   0.0000     0.0000    50.019  2.4191 ?       ?      0.000000       2.419113  
1 1 1 -17 9   24 o 93.051  3.0932 83699.05   5550.71   83699.05   5550.71   0.0000     0.0000    93.051  3.0932 ?       ?      0.000000       3.093162  
1 1 1 -17 9   25 o 29.047  2.2666 8196.81    1261.42   8196.81    1261.42   0.0000     0.0000    29.047  2.2666 ?       ?      0.000000       2.266593  
1 1 1 -17 10  1  o 202.504 5.4567 396263.09  21320.42  385270.31  30156.90  407248.19  30146.36  199.594 7.8389 205.225 7.6196 -5.630814      10.93186  
1 1 1 -17 10  2  f 85.014  2.9729 69872.73   4873.31   66456.30   6894.09   73284.81   6889.70   82.847  4.3239 87.021  4.1113 -4.173645      5.966470  
1 1 1 -17 10  3  o 231.447 6.1243 517614.41  27349.90  501767.00  38668.33  533478.81  38688.89  227.786 8.8068 234.894 8.5430 -7.107941      12.26955  
1 1 1 -17 10  4  o 81.437  2.9026 64120.39   4557.71   66873.52   6431.69   61343.35   6459.56   83.123  4.0185 79.593  4.2175 3.529800       5.825401  
1 1 1 -17 10  5  f 189.014 5.1400 345230.00  18744.93  347485.00  26488.28  342967.91  26530.44  189.562 7.2489 188.322 7.3087 1.240234       10.29389  
1 1 1 -17 10  6  o 261.868 7.4349 662697.38  37561.81  661421.62  58704.00  663581.88  48876.85  261.462 11.655 261.970 9.6776 -0.5080261     15.14933  
1 1 1 -17 10  7  o 146.415 4.3640 207184.30  12325.81  188973.30  18369.23  222098.80  16623.82  139.728 6.8280 151.554 5.6899 -11.82632      8.888036  
1 1 1 -17 10  8  o 103.938 3.3142 104420.40  6643.90   105447.00  9402.29   103396.60  9389.53   104.396 4.6755 103.372 4.7158 1.023842       6.640706  
1 1 1 -17 10  9  o 106.206 3.3582 109027.10  6879.15   103001.80  9740.05   115024.10  9717.18   103.165 4.9028 109.045 4.6248 -5.879585      6.739894  
1 1 1 -17 10  10 o 48.897  3.4116 23199.20   3201.36   0.0000     0.0000    23199.20   3201.36   ?       ?      48.897  3.4116 0.000000       3.411580  
1 1 1 -17 10  11 o 79.296  2.8514 60793.66   4359.49   63245.31   6184.44   58372.19   6146.25   80.833  3.9739 77.642  4.1138 3.191681       5.719670  
1 1 1 -17 10  12 o 104.525 3.3308 105603.30  6714.87   109369.10  9561.24   101938.20  9432.60   106.324 4.6678 102.636 4.7719 3.687500       6.675308  
1 1 1 -17 10  13 o 21.180  2.2864 4382.13    920.393   4382.13    920.393   0.0000     0.0000    21.180  2.2864 ?       ?      0.000000       2.286363  
1 1 1 -17 10  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 10  15 o 139.968 4.0489 189330.70  10932.89  189330.70  10932.89  0.0000     0.0000    139.968 4.0489 ?       ?      0.000000       4.048862  
1 1 1 -17 10  16 o 116.068 3.6140 130211.50  8091.04   130211.50  8091.04   0.0000     0.0000    116.068 3.6140 ?       ?      0.000000       3.614016  
1 1 1 -17 10  17 o 25.800  2.2347 6475.46    1102.46   6475.46    1102.46   0.0000     0.0000    25.800  2.2347 ?       ?      0.000000       2.234697  
1 1 1 -17 10  18 o 65.057  2.6245 40934.75   3290.59   40934.75   3290.59   0.0000     0.0000    65.057  2.6245 ?       ?      0.000000       2.624484  
1 1 1 -17 10  19 o 36.951  2.2874 13234.76   1624.28   13234.76   1624.28   0.0000     0.0000    36.951  2.2874 ?       ?      0.000000       2.287370  
1 1 1 -17 10  20 o 45.500  2.3635 20044.69   2069.69   20044.69   2069.69   0.0000     0.0000    45.500  2.3635 ?       ?      0.000000       2.363479  
1 1 1 -17 10  21 o 33.419  2.2563 10833.39   1447.70   10833.39   1447.70   0.0000     0.0000    33.419  2.2563 ?       ?      0.000000       2.256349  
1 1 1 -17 10  22 o 37.040  2.2810 13297.67   1623.72   13297.67   1623.72   0.0000     0.0000    37.040  2.2810 ?       ?      0.000000       2.281013  
1 1 1 -17 10  23 o 104.241 3.3131 105030.30  6661.12   105030.30  6661.12   0.0000     0.0000    104.241 3.3131 ?       ?      0.000000       3.313071  
1 1 1 -17 10  24 o 42.260  2.3415 17297.80   1903.53   17297.80   1903.53   0.0000     0.0000    42.260  2.3415 ?       ?      0.000000       2.341536  
1 1 1 -17 11  1  o 72.169  2.7582 50365.85   3837.14   54558.20   5429.35   46182.20   5423.72   75.074  3.7568 69.036  4.0864 6.037201       5.550817  
1 1 1 -17 11  2  o 146.666 4.2059 207880.20  11900.67  208445.80  16838.70  207315.59  16821.51  146.805 5.9517 146.405 5.9619 0.3996124      8.424214  
1 1 1 -17 11  3  o 18.498  2.3118 3355.73    807.902   3606.54    1143.37   3105.63    1141.73   19.065  3.2200 17.627  3.4776 1.437845       4.739415  
1 1 1 -17 11  4  o 81.787  2.9129 64672.66   4593.47   68138.87   6490.48   61194.31   6501.83   83.907  4.0171 79.494  4.2506 4.413193       5.848474  
1 1 1 -17 11  5  o 202.696 5.4562 397012.81  21338.81  405025.91  30161.02  388982.00  30194.28  204.663 7.6444 200.556 7.8107 4.106705       10.92902  
1 1 1 -17 11  6  o 128.113 3.8003 158622.41  9391.90   156305.70  13269.30  160948.00  13295.04  127.114 5.4178 128.994 5.3485 -1.880119      7.613085  
1 1 1 -17 11  7  o 125.557 5.3101 152494.80  12846.72  0.0000     0.0000    152494.80  12846.72  ?       ?      125.557 5.3101 0.000000       5.310123  
1 1 1 -17 11  8  o 64.756  2.6302 40557.75   3282.45   43949.22   4646.11   37178.00   4638.07   67.369  3.5840 61.928  3.8979 5.441654       5.295136  
1 1 1 -17 11  9  o 105.059 3.3343 106683.90  6756.43   113726.10  9567.68   99678.82   9542.43   108.428 4.5794 101.484 4.8832 6.944031       6.694561  
1 1 1 -17 11  10 o 197.018 7.5310 375357.50  28601.37  0.0000     0.0000    375357.50  28601.37  ?       ?      197.018 7.5310 0.000000       7.530987  
1 1 1 -17 11  11 o 45.540  2.3770 20079.90   2083.25   17487.28   2959.51   22626.28   2932.99   42.399  3.6499 48.303  3.1615 -5.904247      4.828733  
1 1 1 -17 11  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 11  13 o 131.463 3.8739 167026.20  9824.53   167026.20  9824.53   0.0000     0.0000    131.463 3.8739 ?       ?      0.000000       3.873934  
1 1 1 -17 11  14 o 118.567 3.6057 135871.30  8246.76   135871.30  8246.76   0.0000     0.0000    118.567 3.6057 ?       ?      0.000000       3.605746  
1 1 1 -17 11  15 o 110.954 3.4485 118988.90  7380.28   118988.90  7380.28   0.0000     0.0000    110.954 3.4485 ?       ?      0.000000       3.448476  
1 1 1 -17 11  16 o 157.592 4.4297 239998.50  13468.15  239998.50  13468.15  0.0000     0.0000    157.592 4.4297 ?       ?      0.000000       4.429722  
1 1 1 -17 11  17 o 44.778  2.3595 19415.12   2033.22   19415.12   2033.22   0.0000     0.0000    44.778  2.3595 ?       ?      0.000000       2.359512  
1 1 1 -17 11  18 o 16.320  2.3339 2623.92    714.636   2623.92    714.636   0.0000     0.0000    16.320  2.3339 ?       ?      0.000000       2.333884  
1 1 1 -17 11  19 o 70.986  2.7152 48727.61   3715.35   48727.61   3715.35   0.0000     0.0000    70.986  2.7152 ?       ?      0.000000       2.715194  
1 1 1 -17 11  20 o 14.001  2.3908 1946.11    623.248   1946.11    623.248   0.0000     0.0000    14.001  2.3908 ?       ?      0.000000       2.390800  
1 1 1 -17 11  21 o 45.986  2.3692 20473.72   2096.92   20473.72   2096.92   0.0000     0.0000    45.986  2.3692 ?       ?      0.000000       2.369172  
1 1 1 -17 11  22 o 21.278  2.2684 4421.67    917.815   4421.67    917.815   0.0000     0.0000    21.278  2.2684 ?       ?      0.000000       2.268439  
1 1 1 -17 11  23 o 31.474  2.2647 9615.04    1367.36   9615.04    1367.36   0.0000     0.0000    31.474  2.2647 ?       ?      0.000000       2.264710  
1 1 1 -17 12  1  o 121.401 3.6717 142443.70  8598.41   146414.00  12154.98  138466.80  12164.99  123.031 5.1270 119.633 5.2784 3.398148       7.358500  
1 1 1 -17 12  2  f 36.844  1.7995 13139.01   1276.56   12046.25   1507.75   15905.33   2398.94   35.250  2.2262 40.468  3.0930 -5.217312      3.810887  
1 1 1 -17 12  3  f 158.805 4.7339 243732.70  14501.99  251125.00  21809.81  237873.91  19416.09  161.114 7.0264 156.823 6.4246 4.290817       9.520807  
1 1 1 -17 12  4  o 169.377 4.7047 277233.19  15374.35  274791.81  21745.98  279672.91  21739.24  168.562 6.6935 170.057 6.6321 -1.495239      9.422747  
1 1 1 -17 12  5  o 202.374 7.7193 396040.09  30113.57  396040.09  30113.57  0.0000     0.0000    202.374 7.7193 ?       ?      0.000000       7.719256  
1 1 1 -17 12  6  o 138.286 4.0174 184809.70  10717.50  183880.50  15149.49  185740.70  15164.18  137.879 5.7018 138.576 5.6783 -0.6978149     8.046962  
1 1 1 -17 12  7  o 93.311  3.1109 84167.96   5598.19   87483.54   7912.81   80845.33   7921.26   95.086  4.3204 91.391  4.5020 3.695198       6.239659  
1 1 1 -17 12  8  o 40.057  2.3253 15545.76   1791.06   13537.36   2530.85   17560.82   2535.04   37.273  3.5591 42.532  3.1078 -5.258892      4.724976  
1 1 1 -17 12  9  o 159.491 4.4762 245819.00  13773.65  250428.91  19487.08  241216.70  19470.70  160.921 6.2826 157.924 6.3974 2.996719       8.966499  
1 1 1 -17 12  10 o 212.662 8.0562 437321.81  33026.51  437321.81  33026.51  0.0000     0.0000    212.662 8.0562 ?       ?      0.000000       8.056189  
1 1 1 -17 12  11 o 130.786 5.4456 165452.30  13724.16  0.0000     0.0000    165452.30  13724.16  ?       ?      130.786 5.4456 0.000000       5.445615  
1 1 1 -17 12  12 f 91.428  3.0719 80806.66   5416.31   81451.34   7692.55   80172.86   7627.50   91.740  4.3543 91.016  4.3521 0.7243576      6.156345  
1 1 1 -17 12  13 o 51.860  2.4671 26028.45   2463.81   26028.45   2463.81   0.0000     0.0000    51.860  2.4671 ?       ?      0.000000       2.467128  
1 1 1 -17 12  14 o 72.880  2.7645 51361.29   3883.86   51361.29   3883.86   0.0000     0.0000    72.880  2.7645 ?       ?      0.000000       2.764496  
1 1 1 -17 12  15 o 76.207  2.8112 56153.32   4130.18   56153.32   4130.18   0.0000     0.0000    76.207  2.8112 ?       ?      0.000000       2.811199  
1 1 1 -17 12  16 o 36.281  2.2862 12761.10   1593.73   12761.10   1593.73   0.0000     0.0000    36.281  2.2862 ?       ?      0.000000       2.286209  
1 1 1 -17 12  17 o 50.717  2.4285 24894.09   2371.65   24894.09   2371.65   0.0000     0.0000    50.717  2.4285 ?       ?      0.000000       2.428479  
1 1 1 -17 12  18 o 114.608 3.5203 126951.30  7782.23   126951.30  7782.23   0.0000     0.0000    114.608 3.5203 ?       ?      0.000000       3.520268  
1 1 1 -17 12  19 o 36.526  2.2835 12932.88   1602.69   12932.88   1602.69   0.0000     0.0000    36.526  2.2835 ?       ?      0.000000       2.283472  
1 1 1 -17 12  20 o 68.419  2.6738 45270.89   3526.13   45270.89   3526.13   0.0000     0.0000    68.419  2.6738 ?       ?      0.000000       2.673793  
1 1 1 -17 12  21 f 33.830  2.2606 11100.46   1468.47   11100.46   1468.47   0.0000     0.0000    33.830  2.2606 ?       ?      0.000000       2.260642  
1 1 1 -17 12  22 o 36.370  2.2775 12823.20   1591.69   12823.20   1591.69   0.0000     0.0000    36.370  2.2775 ?       ?      0.000000       2.277535  
1 1 1 -17 13  1  o 49.270  2.4302 23497.81   2305.25   18685.94   3248.08   28381.63   3272.27   43.819  3.8783 54.124  3.1442 -10.30459      4.992664  
1 1 1 -17 13  2  o 94.801  3.1521 86877.96   5762.93   89641.52   8149.17   84113.28   8150.85   96.250  4.3957 93.222  4.5411 3.028496       6.320140  
1 1 1 -17 13  3  o 124.583 3.7403 150006.50  8988.76   157051.91  12722.59  142984.41  12701.47  127.427 5.1807 121.566 5.4238 5.861336       7.500519  
1 1 1 -17 13  4  o 71.518  3.8972 49535.57   5362.27   0.0000     0.0000    49535.57   5362.27   ?       ?      71.518  3.8972 0.000000       3.897157  
1 1 1 -17 13  5  o 89.479  3.0550 77400.49   5271.44   78534.46   7461.35   76270.41   7448.54   90.082  4.3014 88.768  4.3583 1.313744       6.123446  
1 1 1 -17 13  6  o 238.005 6.2806 547363.88  28842.88  531079.31  40792.95  563643.88  40787.02  234.346 9.0305 241.444 8.7619 -7.098145      12.58252  
1 1 1 -17 13  7  o 67.615  2.6755 44214.84   3486.80   41950.97   4931.44   46478.05   4930.72   65.798  3.8984 69.280  3.6987 -3.482079      5.373821  
1 1 1 -17 13  8  o 131.488 3.8720 167088.00  9821.41   169493.80  13885.99  164679.70  13893.16  132.376 5.4433 130.476 5.5262 1.900177       7.756833  
1 1 1 -17 13  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 13  10 o 91.481  3.0761 80900.62   5426.75   80002.77   7689.96   81791.31   7659.30   90.917  4.3927 91.933  4.3262 -1.016159      6.165392  
1 1 1 -17 13  11 o 100.139 3.2318 96929.97   6241.69   103985.40  8859.39   89976.48   8795.14   103.679 4.4350 96.414  4.7381 7.264488       6.489872  
1 1 1 -17 13  12 o 48.012  2.4007 22314.21   2218.85   26505.27   3165.59   18266.51   3110.97   52.297  3.1489 43.332  3.7546 8.965946       4.900285  
1 1 1 -17 13  13 o 90.196  3.0671 78645.59   5334.73   78645.59   5334.73   0.0000     0.0000    90.196  3.0671 ?       ?      0.000000       3.067103  
1 1 1 -17 13  14 o 51.701  2.4671 25869.76   2456.17   25869.76   2456.17   0.0000     0.0000    51.701  2.4671 ?       ?      0.000000       2.467071  
1 1 1 -17 13  15 o 48.621  2.4216 22883.20   2266.60   22883.20   2266.60   0.0000     0.0000    48.621  2.4216 ?       ?      0.000000       2.421553  
1 1 1 -17 13  16 o 69.357  2.6984 46519.26   3607.39   46519.26   3607.39   0.0000     0.0000    69.357  2.6984 ?       ?      0.000000       2.698390  
1 1 1 -17 13  17 o 96.042  3.1595 89164.51   5852.11   89164.51   5852.11   0.0000     0.0000    96.042  3.1595 ?       ?      0.000000       3.159460  
1 1 1 -17 13  18 o 68.610  2.6840 45523.35   3549.38   45523.35   3549.38   0.0000     0.0000    68.610  2.6840 ?       ?      0.000000       2.683958  
1 1 1 -17 13  19 o 67.601  2.6649 44195.22   3472.27   44195.22   3472.27   0.0000     0.0000    67.601  2.6649 ?       ?      0.000000       2.664926  
1 1 1 -17 13  20 o 15.717  2.3311 2437.27    686.151   2437.27    686.151   0.0000     0.0000    15.717  2.3311 ?       ?      0.000000       2.331115  
1 1 1 -17 13  21 o 29.184  3.1716 8321.29    1758.84   8321.29    1758.84   0.0000     0.0000    29.184  3.1716 ?       ?      0.000000       3.171642  
1 1 1 -17 13  22 o 60.173  2.5545 35025.78   2961.70   35025.78   2961.70   0.0000     0.0000    60.173  2.5545 ?       ?      0.000000       2.554450  
1 1 1 -17 14  1  o 66.063  2.6602 42210.98   3386.99   45148.81   4774.84   39235.75   4805.14   68.282  3.6340 63.623  3.9300 4.659451       5.352627  
1 1 1 -17 14  2  o 75.114  2.8036 54557.07   4059.89   53463.33   5730.46   55659.32   5752.70   74.301  4.0084 75.820  3.9423 -1.518417      5.622230  
1 1 1 -17 14  3  o 161.871 4.5394 253209.91  14176.59  250188.09  20049.12  256231.41  20048.34  160.836 6.4680 162.773 6.3902 -1.937073      9.092252  
1 1 1 -17 14  4  o 174.018 4.8116 292631.81  16154.67  296155.81  22857.93  289115.19  22834.40  174.999 6.7763 172.900 6.8521 2.098801       9.636922  
1 1 1 -17 14  5  o 136.898 4.0003 181119.91  10564.62  182326.91  14955.86  179917.80  14925.43  137.296 5.6527 136.383 5.6792 0.9127502      8.012870  
1 1 1 -17 14  6  o 39.411  2.3366 15050.69   1770.46   15080.15   2509.78   15021.52   2497.87   39.378  3.3315 39.302  3.3221 0.7636642E-01  4.704821  
1 1 1 -17 14  7  o 81.347  3.7644 64033.92   5897.71   64033.92   5897.71   0.0000     0.0000    81.347  3.7644 ?       ?      0.000000       3.764367  
1 1 1 -17 14  8  o 70.577  3.8618 48241.25   5243.46   0.0000     0.0000    48241.25   5243.46   ?       ?      70.577  3.8618 0.000000       3.861763  
1 1 1 -17 14  9  o 136.182 4.1283 179242.30  10844.74  174946.59  16024.98  182871.80  14730.25  134.460 6.1879 137.505 5.5585 -3.045044      8.317840  
1 1 1 -17 14  10 o 87.630  3.0041 74236.05   5076.37   76347.75   7191.17   72138.52   7167.03   88.820  4.2043 86.326  4.3127 2.494148       6.022872  
1 1 1 -17 14  11 o 74.546  2.7753 53734.04   3988.47   53589.33   5663.69   53876.41   5617.70   74.392  3.9565 74.594  3.9133 -0.2018280     5.564884  
1 1 1 -17 14  12 o 153.085 4.3271 226471.00  12779.81  235120.00  18107.87  217887.50  18039.10  155.927 6.0247 150.087 6.2372 5.840378       8.671781  
1 1 1 -17 14  13 o 51.297  2.4640 25467.22   2433.86   25467.22   2433.86   0.0000     0.0000    51.297  2.4640 ?       ?      0.000000       2.464033  
1 1 1 -17 14  14 o 88.556  3.0384 75813.79   5188.52   75813.79   5188.52   0.0000     0.0000    88.556  3.0384 ?       ?      0.000000       3.038357  
1 1 1 -17 14  15 o 136.735 3.9881 180687.80  10520.03  180687.80  10520.03  0.0000     0.0000    136.735 3.9881 ?       ?      0.000000       3.988150  
1 1 1 -17 14  16 o 102.947 3.2962 102440.60  6544.79   102440.60  6544.79   0.0000     0.0000    102.947 3.2962 ?       ?      0.000000       3.296191  
1 1 1 -17 14  17 o 40.213  2.3290 15667.25   1800.97   15667.25   1800.97   0.0000     0.0000    40.213  2.3290 ?       ?      0.000000       2.329007  
1 1 1 -17 14  18 o 51.396  2.4565 25565.69   2431.17   25565.69   2431.17   0.0000     0.0000    51.396  2.4565 ?       ?      0.000000       2.456470  
1 1 1 -17 14  19 o 34.516  2.2861 11554.17   1515.29   11554.17   1515.29   0.0000     0.0000    34.516  2.2861 ?       ?      0.000000       2.286124  
1 1 1 -17 14  20 o 83.641  2.9292 67634.82   4724.10   67634.82   4724.10   0.0000     0.0000    83.641  2.9292 ?       ?      0.000000       2.929150  
1 1 1 -17 14  21 o 46.009  2.3923 20495.74   2118.33   20495.74   2118.33   0.0000     0.0000    46.009  2.3923 ?       ?      0.000000       2.392287  
1 1 1 -17 15  1  o 138.118 4.2250 184377.41  11256.19  200265.80  16641.71  170978.80  15282.35  143.889 6.0020 132.933 5.9681 10.95511       8.464173  
1 1 1 -17 15  2  o 106.698 3.3765 110039.00  6948.80   110637.80  9807.20   109435.40  9847.09   106.936 4.7608 106.350 4.8069 0.5859146      6.765503  
1 1 1 -17 15  3  o 116.545 3.5743 131279.59  8035.31   134773.50  11351.68  127770.90  11375.66  118.036 4.9911 114.916 5.1388 3.119492       7.163714  
1 1 1 -17 15  4  o 11.087  2.4065 1233.30    500.472   1100.00    690.677   1380.67    726.208   10.608  3.1459 11.756  3.1395 -1.148061      4.444499  
1 1 1 -17 15  5  o 51.675  3.5186 25903.94   3490.39   25903.94   3490.39   0.0000     0.0000    51.675  3.5186 ?       ?      0.000000       3.518554  
1 1 1 -17 15  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 15  7  o 78.180  2.8621 59098.05   4313.92   58133.46   6122.18   60049.29   6079.66   77.483  4.1061 78.757  4.0104 -1.274849      5.739618  
1 1 1 -17 15  8  o 79.038  2.8683 60400.61   4370.85   65794.02   6201.60   55077.17   6161.25   82.453  3.9057 75.405  4.2482 7.048447       5.770760  
1 1 1 -17 15  9  o 115.832 3.5514 129678.30  7934.96   140926.20  11240.92  118506.90  11202.62  120.711 4.8317 110.658 5.2572 10.05352       7.140259  
1 1 1 -17 15  10 o 204.968 5.5047 405961.81  21769.89  409633.19  30811.62  402302.00  30763.00  205.821 7.7656 203.966 7.8243 1.854980       11.02384  
1 1 1 -17 15  11 o 70.868  2.7130 48565.99   3706.21   53004.96   5265.04   44205.93   5218.03   73.998  3.6960 67.542  4.0186 6.455673       5.459785  
1 1 1 -17 15  12 o 82.864  2.9124 66384.21   4653.43   70199.26   6607.11   62628.99   6555.10   85.169  4.0284 80.424  4.2354 4.744781       5.845242  
1 1 1 -17 15  13 o 54.655  2.5031 28904.92   2635.06   28904.92   2635.06   0.0000     0.0000    54.655  2.5031 ?       ?      0.000000       2.503135  
1 1 1 -17 15  14 o 119.734 3.6384 138558.20  8403.38   138558.20  8403.38   0.0000     0.0000    119.734 3.6384 ?       ?      0.000000       3.638420  
1 1 1 -17 15  15 o 49.936  2.4427 24135.72   2348.54   24135.72   2348.54   0.0000     0.0000    49.936  2.4427 ?       ?      0.000000       2.442737  
1 1 1 -17 15  16 o 46.440  2.3946 20880.71   2140.36   20880.71   2140.36   0.0000     0.0000    46.440  2.3946 ?       ?      0.000000       2.394584  
1 1 1 -17 15  17 o 42.182  2.3508 17234.64   1907.44   17234.64   1907.44   0.0000     0.0000    42.182  2.3508 ?       ?      0.000000       2.350789  
1 1 1 -17 15  18 o 13.379  2.4450 1782.90    608.478   1782.90    608.478   0.0000     0.0000    13.379  2.4450 ?       ?      0.000000       2.445018  
1 1 1 -17 15  19 o 37.478  2.3224 13614.62   1672.63   13614.62   1672.63   0.0000     0.0000    37.478  2.3224 ?       ?      0.000000       2.322412  
1 1 1 -17 15  20 o 111.496 3.4602 120152.80  7441.63   120152.80  7441.63   0.0000     0.0000    111.496 3.4602 ?       ?      0.000000       3.460240  
1 1 1 -17 16  1  o 12.679  2.4729 1606.09    583.771   2260.52    830.119   965.787    821.108   15.039  2.9637 10.355  3.4783 4.684204       4.569702  
1 1 1 -17 16  2  o 58.952  2.5598 33621.69   2907.32   36966.86   4094.25   30219.33   4129.10   61.778  3.4454 55.810  3.8547 5.968124       5.170060  
1 1 1 -17 16  3  o 73.022  2.7735 51561.94   3904.03   44966.73   5495.27   58282.81   5547.37   68.112  4.1981 77.602  3.7123 -9.490379      5.604040  
1 1 1 -17 16  4  o 113.599 5.1458 124863.30  11259.77  124863.30  11259.77  0.0000     0.0000    113.599 5.1458 ?       ?      0.000000       5.145841  
1 1 1 -17 16  5  o 134.570 5.5983 175165.80  14517.25  0.0000     0.0000    175165.80  14517.25  ?       ?      134.570 5.5983 0.000000       5.598285  
1 1 1 -17 16  6  o 140.014 4.2261 189469.41  11414.24  180187.00  16903.08  197250.20  15475.57  136.452 6.4325 142.815 5.6220 -6.362610      8.543096  
1 1 1 -17 16  7  o 58.582  2.5627 33201.88   2892.26   36062.89   4109.93   30394.97   4070.89   61.012  3.5028 55.977  3.7880 5.035183       5.159368  
1 1 1 -17 16  8  o 54.241  2.5014 28469.52   2613.18   32250.97   3719.86   24785.14   3671.81   57.695  3.3530 50.522  3.7910 7.173618       5.061045  
1 1 1 -17 16  9  o 75.971  2.8209 55807.52   4131.50   55624.98   5872.24   55986.45   5813.83   75.792  4.0264 76.041  3.9728 -0.2493668     5.656353  
1 1 1 -17 16  10 o 90.639  3.0641 79419.21   5355.83   84564.72   7610.78   74371.24   7538.31   93.487  4.2264 87.647  4.4683 5.839638       6.150464  
1 1 1 -17 16  11 o 28.694  2.2564 7999.56    1240.34   6815.17    1772.29   9136.54    1736.47   26.325  3.5786 30.616  2.9743 -4.290705      4.653255  
1 1 1 -17 16  12 o 58.229  2.5287 32802.06   2836.84   32862.94   4040.25   32742.86   3984.14   58.226  3.6108 58.122  3.5666 0.1041603      5.075299  
1 1 1 -17 16  13 o 68.610  2.7055 45525.18   3577.82   45525.18   3577.82   0.0000     0.0000    68.610  2.7055 ?       ?      0.000000       2.705528  
1 1 1 -17 16  14 o 76.418  2.8249 56465.09   4161.80   56465.09   4161.80   0.0000     0.0000    76.418  2.8249 ?       ?      0.000000       2.824920  
1 1 1 -17 16  15 o 57.799  2.5348 32320.34   2822.48   32320.34   2822.48   0.0000     0.0000    57.799  2.5348 ?       ?      0.000000       2.534762  
1 1 1 -17 16  16 o 28.710  2.2563 8008.30    1240.94   8008.30    1240.94   0.0000     0.0000    28.710  2.2563 ?       ?      0.000000       2.256261  
1 1 1 -17 16  17 o 70.430  2.7189 47969.63   3691.23   47969.63   3691.23   0.0000     0.0000    70.430  2.7189 ?       ?      0.000000       2.718927  
1 1 1 -17 16  18 o 53.230  2.4852 27419.21   2547.73   27419.21   2547.73   0.0000     0.0000    53.230  2.4852 ?       ?      0.000000       2.485248  
1 1 1 -17 16  19 o 62.551  2.6014 37845.52   3135.57   37845.52   3135.57   0.0000     0.0000    62.551  2.6014 ?       ?      0.000000       2.601382  
1 1 1 -17 17  1  f 47.516  2.4154 21857.04   2209.19   22170.63   3107.51   21536.61   3141.28   47.797  3.3885 47.099  3.4781 0.6984177      4.855845  
1 1 1 -17 17  2  o 55.509  3.5530 29874.19   3788.82   29874.19   3788.82   0.0000     0.0000    55.509  3.5530 ?       ?      0.000000       3.553039  
1 1 1 -17 17  3  o 77.161  4.0508 57648.71   6015.15   0.0000     0.0000    57648.71   6015.15   ?       ?      77.161  4.0508 0.000000       4.050821  
1 1 1 -17 17  4  o 114.249 3.5285 126158.50  7775.86   122505.50  10975.76  129839.60  11017.82  112.522 5.0638 115.854 4.9357 -3.331421      7.071353  
1 1 1 -17 17  5  o 38.017  2.3371 14008.29   1707.54   13594.76   2402.60   14430.34   2427.25   37.371  3.3650 38.517  3.2947 -1.146450      4.709407  
1 1 1 -17 17  6  o 43.378  2.3834 18224.58   1988.94   17556.03   2808.69   18897.05   2816.92   42.500  3.4518 44.113  3.3312 -1.612892      4.797044  
1 1 1 -17 17  7  o 63.947  2.3585 39539.41   2907.61   39024.82   3756.65   40308.30   4591.96   63.498  3.0725 64.504  3.7018 -1.005127      4.810808  
1 1 1 -17 17  8  o 37.774  2.3273 13830.50   1689.49   16377.67   2406.27   11353.92   2372.69   41.070  3.0557 34.094  3.6608 6.975777       4.768512  
1 1 1 -17 17  9  o 30.271  2.2838 8898.42    1325.25   8910.28    1891.53   8886.99    1857.32   30.198  3.2970 30.164  3.2390 0.3367805E-01  4.621850  
1 1 1 -17 17  10 f 72.296  2.7586 50543.41   3844.52   48346.64   5480.87   52671.20   5394.11   70.644  4.0342 73.758  3.7997 -3.114189      5.541823  
1 1 1 -17 17  11 o 44.799  2.3807 19434.18   2052.33   16772.86   2939.38   21965.78   2866.85   41.513  3.7054 47.592  3.1367 -6.079144      4.854745  
1 1 1 -17 17  12 o 146.560 5.9630 207753.00  16842.34  207753.00  16842.34  0.0000     0.0000    146.560 5.9630 ?       ?      0.000000       5.963016  
1 1 1 -17 17  13 o 43.931  2.3893 18690.64   2019.42   18690.64   2019.42   0.0000     0.0000    43.931  2.3893 ?       ?      0.000000       2.389256  
1 1 1 -17 17  14 o 58.740  2.5621 33380.79   2899.43   33380.79   2899.43   0.0000     0.0000    58.740  2.5621 ?       ?      0.000000       2.562081  
1 1 1 -17 17  15 o 13.297  2.4470 1761.49    605.213   1761.49    605.213   0.0000     0.0000    13.297  2.4470 ?       ?      0.000000       2.447036  
1 1 1 -17 17  16 o 7.2474  2.5050 455.747    426.341   455.747    426.341   0.0000     0.0000    7.2474  2.5050 ?       ?      0.000000       2.504975  
1 1 1 -17 17  17 o 38.278  2.3368 14200.89   1719.17   14200.89   1719.17   0.0000     0.0000    38.278  2.3368 ?       ?      0.000000       2.336755  
1 1 1 -17 17  18 o 38.767  2.3256 14564.06   1733.10   14564.06   1733.10   0.0000     0.0000    38.767  2.3256 ?       ?      0.000000       2.325589  
1 1 1 -17 18  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -17 18  2  o 67.700  3.8492 44399.99   5011.90   0.0000     0.0000    44399.99   5011.90   ?       ?      67.700  3.8492 0.000000       3.849238  
1 1 1 -17 18  3  o 32.132  2.3224 10021.64   1431.44   9043.85    2002.48   11043.36   2046.97   30.406  3.4723 33.668  3.1861 -3.261457      4.712603  
1 1 1 -17 18  4  o 82.534  2.9341 65858.74   4669.28   63891.64   6581.19   67852.57   6625.76   81.234  4.2094 83.726  4.1103 -2.491669      5.883332  
1 1 1 -17 18  5  o 132.557 3.9032 169818.41  9981.26   163625.30  14091.26  176054.59  14140.13  130.053 5.6238 134.919 5.4380 -4.865662      7.822994  
1 1 1 -17 18  6  o 16.794  2.3947 2778.34    754.676   3052.16    1056.74   2493.33    1078.13   17.499  3.2464 15.755  3.6196 1.744349       4.862209  
1 1 1 -17 18  7  o 49.675  2.4427 23885.03   2336.20   19520.00   3302.04   28259.79   3305.72   44.796  3.8544 54.005  3.1837 -9.208748      4.999232  
1 1 1 -17 18  8  o 84.959  2.9719 69782.28   4868.50   67344.48   6897.50   72202.62   6872.77   83.402  4.2969 86.373  4.1322 -2.971611      5.961407  
1 1 1 -17 18  9  o 63.987  2.6321 39601.66   3245.56   35645.70   4610.98   43486.15   4569.14   60.629  3.9597 67.015  3.5431 -6.385750      5.313474  
1 1 1 -17 18  10 o 41.551  2.3494 16724.16   1877.53   18929.10   2678.62   14594.58   2632.45   44.163  3.1616 38.714  3.5608 5.448776       4.761868  
1 1 1 -17 18  11 o 127.843 3.7941 157956.80  9357.04   162717.70  13304.02  153296.41  13162.81  129.704 5.3226 125.882 5.4272 3.821877       7.601637  
1 1 1 -17 18  12 o 21.750  3.4118 4678.30    1385.96   4678.30    1385.96   0.0000     0.0000    21.750  3.4118 ?       ?      0.000000       3.411819  
1 1 1 -17 18  13 o 16.289  2.3954 2616.97    731.032   2616.97    731.032   0.0000     0.0000    16.289  2.3954 ?       ?      0.000000       2.395352  
1 1 1 -17 18  14 o 20.584  2.3057 4142.79    900.841   4142.79    900.841   0.0000     0.0000    20.584  2.3057 ?       ?      0.000000       2.305670  
1 1 1 -17 18  15 o 78.470  2.8688 59537.73   4340.15   59537.73   4340.15   0.0000     0.0000    78.470  2.8688 ?       ?      0.000000       2.868801  
1 1 1 -17 18  16 o 10.491  2.6641 1103.86    540.677   1103.86    540.677   0.0000     0.0000    10.491  2.6641 ?       ?      0.000000       2.664138  
1 1 1 -17 18  17 o 13.549  2.6905 1835.41    679.159   1835.41    679.159   0.0000     0.0000    13.549  2.6905 ?       ?      0.000000       2.690526  
1 1 1 -17 19  1  o 85.110  2.9827 70031.67   4895.00   69087.91   6881.87   70998.09   6964.00   84.481  4.2316 85.644  4.2235 -1.163216      5.978677  
1 1 1 -17 19  2  o 138.735 4.0353 186011.09  10800.20  179576.41  15232.83  192515.41  15315.07  136.248 5.8025 141.087 5.6322 -4.838669      8.086430  
1 1 1 -17 19  3  o 72.450  2.7711 50758.68   3870.07   49137.60   5446.67   52411.62   5499.94   71.225  3.9755 73.571  3.8847 -2.346588      5.558418  
1 1 1 -17 19  4  o 78.168  2.8639 59079.90   4315.96   60594.06   6083.37   57545.34   6124.22   79.116  3.9945 77.087  4.1288 2.028275       5.744817  
1 1 1 -17 19  5  o 39.284  2.3494 14955.03   1774.25   14433.96   2497.53   15485.94   2520.98   38.514  3.3925 39.911  3.3002 -1.397049      4.732963  
1 1 1 -17 19  6  o 6.3621  2.3555 300.411    383.905   424.539    490.940   105.039    615.920   7.3569  2.6735 6.8544  2.8412 0.5025535      3.901289  
1 1 1 -17 19  7  o 94.270  3.1381 85906.70   5705.13   83814.05   8061.41   88006.52   8075.17   93.058  4.4990 95.367  4.3964 -2.309120      6.290419  
1 1 1 -17 19  8  o 29.631  2.2700 8527.59    1289.05   8984.90    1826.34   8073.62    1819.66   30.340  3.1635 28.722  3.3430 1.617603       4.602488  
1 1 1 -17 19  9  o 94.562  3.1401 86439.98   5726.44   80674.38   8113.86   92161.88   8083.06   91.288  4.6174 97.601  4.2989 -6.313263      6.308797  
1 1 1 -17 19  10 o 22.642  2.2520 4999.10    971.676   5953.94    1388.17   4081.85    1360.56   24.653  2.9759 20.256  3.6104 4.396412       4.678781  
1 1 1 -17 19  11 o 46.437  2.3887 20877.34   2134.99   24017.54   3053.43   17873.60   2986.35   49.771  3.1936 42.869  3.6416 6.901367       4.843597  
1 1 1 -17 19  12 o 67.188  2.6939 43659.87   3488.38   43659.87   3488.38   0.0000     0.0000    67.188  2.6939 ?       ?      0.000000       2.693909  
1 1 1 -17 19  13 o 70.078  2.7426 47493.39   3704.54   47493.39   3704.54   0.0000     0.0000    70.078  2.7426 ?       ?      0.000000       2.742580  
1 1 1 -17 19  14 o 108.389 3.4202 113554.40  7150.25   113554.40  7150.25   0.0000     0.0000    108.389 3.4202 ?       ?      0.000000       3.420182  
1 1 1 -17 19  15 o 76.205  2.8355 56152.12   4165.72   56152.12   4165.72   0.0000     0.0000    76.205  2.8355 ?       ?      0.000000       2.835538  
1 1 1 -17 20  1  o 92.411  3.1149 82554.13   5551.01   81071.88   7807.10   84069.65   7894.24   91.522  4.4302 93.204  4.3982 -1.682159      6.242643  
1 1 1 -17 20  2  o 20.003  2.3972 3919.20    907.641   4530.05    1265.00   3271.05    1303.04   21.431  3.1504 18.062  3.8532 3.369541       4.977143  
1 1 1 -17 20  3  o 102.919 3.3111 102385.70  6572.54   104235.50  9259.31   100507.10  9331.06   103.795 4.6309 101.912 4.7542 1.882668       6.636822  
1 1 1 -17 20  4  o 12.265  2.6364 1508.74    605.881   1507.99    859.603   1509.48    854.115   12.333  3.4661 12.333  3.4509 -0.8277893E-03 4.891083  
1 1 1 -17 20  5  o 41.475  2.3717 16664.63   1891.78   18143.34   2665.83   15164.55   2685.03   43.227  3.2164 39.469  3.5609 3.758610       4.798418  
1 1 1 -17 20  6  o 25.923  2.3008 6540.14    1139.89   7438.58    1614.28   5646.67    1609.82   27.584  3.0831 23.916  3.5967 3.667282       4.737218  
1 1 1 -17 20  7  o 7.6568  2.4931 544.400    422.809   834.030    604.137   266.353    591.935   9.3829  2.9730 7.2259  2.8600 2.157044       4.125315  
1 1 1 -17 20  8  o 103.188 3.3049 102920.40  6577.47   95403.39   9306.44   110423.00  9297.46   99.280  4.8688 106.842 4.5162 -7.562347      6.640865  
1 1 1 -17 20  9  o 88.523  3.0273 75756.38   5167.80   71707.01   7319.99   79780.14   7296.82   86.062  4.4190 90.801  4.1723 -4.739220      6.077509  
1 1 1 -17 20  10 o 46.677  2.3864 21093.43   2144.01   24473.81   3061.97   17841.86   3003.07   50.244  3.1718 42.829  3.6660 7.415657       4.847681  
1 1 1 -17 20  11 o 38.017  2.2955 14006.46   1677.48   13420.74   2393.99   14571.44   2351.21   37.128  3.3757 38.717  3.1724 -1.588783      4.632410  
1 1 1 -17 20  12 o 59.408  2.5839 34143.32   2957.41   34143.32   2957.41   0.0000     0.0000    59.408  2.5839 ?       ?      0.000000       2.583921  
1 1 1 -17 20  13 o 71.610  2.7643 49589.40   3815.59   49589.40   3815.59   0.0000     0.0000    71.610  2.7643 ?       ?      0.000000       2.764252  
1 1 1 -17 20  14 o 54.749  2.5173 29005.14   2654.46   29005.14   2654.46   0.0000     0.0000    54.749  2.5173 ?       ?      0.000000       2.517277  
1 1 1 -17 21  1  o 49.941  2.4707 24142.02   2375.50   20920.86   3325.91   27496.48   3394.04   46.396  3.7437 53.260  3.3163 -6.863655      5.001288  
1 1 1 -17 21  2  o 23.443  2.3500 5360.11    1049.61   5380.76    1465.98   5338.38    1503.47   23.370  3.3434 23.261  3.4514 0.1089592      4.805264  
1 1 1 -17 21  3  o 52.512  2.4933 26686.94   2521.25   27090.27   3539.17   26271.35   3592.59   52.852  3.4869 52.036  3.5971 0.8159943      5.009763  
1 1 1 -17 21  4  o 56.289  2.5404 30656.93   2754.49   31999.48   3867.16   29274.35   3924.36   57.460  3.5016 54.935  3.7210 2.525066       5.109478  
1 1 1 -17 21  5  o 43.719  2.3887 18511.26   2009.15   18263.85   2826.85   18763.81   2856.10   43.357  3.4033 43.951  3.3911 -0.5939865     4.804392  
1 1 1 -17 21  6  o 32.728  2.3038 10393.84   1446.77   11914.63   2043.91   8866.67    2048.19   34.994  3.0550 30.089  3.5959 4.905197       4.718452  
1 1 1 -17 21  7  o 57.074  2.5354 31516.27   2787.61   30816.57   3937.24   32219.56   3947.34   56.376  3.6357 57.654  3.5626 -1.278812      5.090271  
1 1 1 -17 21  8  o 47.131  2.4066 21505.09   2183.25   20436.37   3093.95   22565.05   3081.25   45.870  3.5195 48.227  3.3288 -2.356709      4.844368  
1 1 1 -17 21  9  o 68.892  2.6931 45898.16   3576.17   51601.04   5083.34   40309.92   5031.99   73.013  3.6164 64.483  4.0614 8.529343       5.438126  
1 1 1 -17 21  10 o 10.437  2.8382 1085.95    587.065   739.241    795.222   1501.25    870.324   9.5299  3.4105 12.318  3.4965 -2.787929      4.884402  
1 1 1 -17 21  11 o 47.776  2.4053 22096.68   2212.11   21164.76   3154.16   22998.78   3103.27   46.684  3.5245 48.691  3.3201 -2.006119      4.842034  
1 1 1 -17 21  12 o 95.621  3.1756 88386.88   5856.00   88386.88   5856.00   0.0000     0.0000    95.621  3.1756 ?       ?      0.000000       3.175553  
1 1 1 -17 21  13 f 26.310  2.3619 6737.83    1187.33   6737.83    1187.33   0.0000     0.0000    26.310  2.3619 ?       ?      0.000000       2.361918  
1 1 1 -17 22  1  o 10.758  2.8379 1157.77    598.019   1049.39    824.564   1278.04    868.606   10.650  3.4825 11.525  3.5520 -0.8748646     4.974342  
1 1 1 -17 22  2  o 30.522  2.3571 9049.00    1378.59   9959.14    1917.93   8076.11    1982.94   31.961  3.1482 28.688  3.6626 3.272884       4.829663  
1 1 1 -17 22  3  o 14.050  2.6189 1968.11    684.485   2138.82    957.644   1789.80    978.714   14.591  3.4527 13.406  3.6725 1.184413       5.040695  
1 1 1 -17 22  4  o 78.925  2.8800 60228.46   4382.38   63207.83   6171.37   57197.86   6224.21   80.810  3.9666 76.849  4.2099 3.960403       5.784251  
1 1 1 -17 22  5  o 24.215  2.3099 5713.59    1067.15   6617.34    1504.53   4798.58    1513.87   26.000  3.0546 21.993  3.6951 4.006218       4.794254  
1 1 1 -17 22  6  o 60.573  2.5848 35492.86   3016.74   36465.50   4256.57   34511.27   4276.12   61.347  3.6088 59.667  3.7296 1.679733       5.189732  
1 1 1 -17 22  7  o 72.303  2.7546 50552.00   3839.22   54942.87   5428.43   46157.74   5430.53   75.339  3.7427 69.018  4.0927 6.321472       5.545974  
1 1 1 -17 22  8  o 48.470  2.4439 22742.67   2280.26   18980.90   3199.80   26624.23   3250.35   44.174  3.7873 52.410  3.2270 -8.236195      4.975649  
1 1 1 -17 22  9  o 65.049  2.6379 40924.97   3306.96   43784.80   4696.13   38111.89   4657.59   67.240  3.6299 62.706  3.8649 4.534637       5.302237  
1 1 1 -17 22  10 f 37.975  2.3237 13977.29   1696.03   13978.13   2401.48   13976.46   2395.64   37.903  3.3141 37.901  3.3060 0.1575470E-02  4.681116  
1 1 1 -17 22  11 o 32.323  3.2751 10192.01   2016.19   10192.01   2016.19   0.0000     0.0000    32.323  3.2751 ?       ?      0.000000       3.275057  
1 1 1 -17 23  1  o 30.401  2.3493 8977.44    1368.61   9862.63    1909.21   8041.74    1962.92   31.804  3.1498 28.629  3.6319 3.174183       4.807471  
1 1 1 -17 23  2  o 61.206  2.6147 36239.53   3083.47   37286.09   4331.30   35164.09   4390.67   62.034  3.6313 60.227  3.7942 1.807358       5.251904  
1 1 1 -17 23  3  o 60.967  2.6084 35957.53   3064.10   36228.39   4310.93   35680.98   4355.99   61.143  3.6677 60.673  3.7357 0.4695129      5.235235  
1 1 1 -17 23  4  o 44.205  2.4172 18925.17   2055.72   20652.30   2908.03   17199.95   2906.42   46.130  3.2858 42.050  3.6140 4.080254       4.884416  
1 1 1 -17 23  5  o 63.546  2.6391 39059.27   3231.73   39185.63   4552.22   38930.88   4588.72   63.595  3.7229 63.384  3.7657 0.2102890      5.295270  
1 1 1 -17 23  6  o 11.373  2.6294 1299.42    565.984   1437.41    812.551   1169.38    788.821   12.035  3.3654 11.015  3.3831 1.020044       4.771942  
1 1 1 -17 23  7  o 40.435  2.3672 15841.40   1840.41   17481.53   2594.14   14179.36   2611.41   42.429  3.1892 38.152  3.5863 4.277279       4.799271  
1 1 1 -17 23  8  o 54.492  2.5138 28733.09   2638.31   31548.79   3732.83   25922.48   3729.45   57.059  3.4030 51.676  3.7628 5.382362       5.073391  
1 1 1 -17 23  9  o 40.691  2.3439 16041.09   1834.12   15799.34   2605.57   16278.53   2582.27   40.309  3.3782 40.927  3.2950 -0.6177177     4.718994  
1 1 1 -17 24  1  o 29.101  2.3501 8230.88    1309.56   8560.56    1830.44   7885.20    1874.35   29.596  3.2562 28.362  3.4960 1.234520       4.777511  
1 1 1 -17 24  2  f 47.925  2.4551 22236.15   2264.67   24009.07   3177.10   20404.85   3228.97   49.753  3.3257 45.822  3.6798 3.931385       4.959975  
1 1 1 -17 24  3  o 32.377  2.3456 10175.15   1456.67   11002.34   2037.16   9309.73    2083.71   33.606  3.1766 30.845  3.5634 2.760139       4.773788  
1 1 1 -17 24  4  o 42.556  2.3870 17541.93   1953.89   17569.03   2749.26   17514.27   2777.39   42.522  3.3756 42.452  3.4166 0.7001877E-01  4.802903  
1 1 1 -17 24  5  o 35.570  2.4153 12273.54   1649.32   10321.75   2277.03   14427.80   2392.22   32.485  3.6951 38.518  3.2461 -6.032745      4.918480  
1 1 1 -17 24  6  o 51.951  2.5020 26121.64   2502.88   23082.81   3504.05   29287.02   3576.27   48.749  3.7508 54.969  3.3853 -6.220066      5.052624  
1 1 1 -17 24  7  o 33.689  2.3268 11011.19   1504.53   11475.16   2117.29   10537.97   2138.31   34.321  3.2325 32.858  3.4198 1.463299       4.705702  
1 1 1 -17 25  1  o 43.044  2.4087 17947.00   1994.33   19798.16   2786.85   16003.94   2855.20   45.166  3.2160 40.544  3.6868 4.622395       4.892396  
1 1 1 -17 25  2  f 19.512  2.4358 3733.64    897.956   4490.68    1261.27   2955.53    1278.71   21.335  3.1562 17.153  3.9428 4.182217       5.050483  
1 1 1 -17 25  3  o 9.0077  2.8985 760.492    572.513   671.606    736.604   896.117    909.889   9.1275  3.2805 10.348  3.6538 -1.220730      4.910350  
1 1 1 -17 25  4  o 7.3266  2.7352 386.953    519.699   181.442    663.551   713.049    835.852   7.3051  2.9799 9.5691  3.4868 -2.263981      4.586683  
1 1 1 -17 25  5  o 43.771  2.4248 18556.80   2041.69   17299.31   2864.60   19855.11   2910.74   42.178  3.5498 45.221  3.3569 -3.043697      4.885646  
1 1 1 -17 26  1  o 29.590  2.4138 8510.52    1367.33   7868.45    1862.47   9261.15    2013.78   28.334  3.4765 30.777  3.4473 -2.443308      4.895898  
1 1 1 -17 26  2  o 6.6170  2.6496 197.501    513.833   321.509    639.654   -28.0910   862.745   7.6171  2.9858 7.7092  3.2880 -0.9207916E-01 4.441373  
1 1 1 -16 -17 10 o 14.195  3.1759 2023.24    848.834   2023.24    848.834   0.0000     0.0000    14.195  3.1759 ?       ?      0.000000       3.175869  
1 1 1 -16 -17 11 o 10.773  3.4284 1096.22    802.666   1096.22    802.666   0.0000     0.0000    10.773  3.4284 ?       ?      0.000000       3.428417  
1 1 1 -16 -17 12 o 8.5942  3.1290 576.454    672.892   576.454    672.892   0.0000     0.0000    8.5942  3.1290 ?       ?      0.000000       3.128979  
1 1 1 -16 -17 13 o 24.472  2.6421 5850.12    1228.89   5850.12    1228.89   0.0000     0.0000    24.472  2.6421 ?       ?      0.000000       2.642092  
1 1 1 -16 -17 14 o 28.684  2.5811 8009.29    1414.56   8009.29    1414.56   0.0000     0.0000    28.684  2.5811 ?       ?      0.000000       2.581127  
1 1 1 -16 -17 15 o 12.977  3.4974 1680.55    896.172   1680.55    896.172   0.0000     0.0000    12.977  3.4974 ?       ?      0.000000       3.497422  
1 1 1 -16 -17 16 o 31.694  2.5234 9761.33    1531.78   9761.33    1531.78   0.0000     0.0000    31.694  2.5234 ?       ?      0.000000       2.523375  
1 1 1 -16 -17 17 o 18.922  2.9987 3542.38    1059.28   3542.38    1059.28   0.0000     0.0000    18.922  2.9987 ?       ?      0.000000       2.998714  
1 1 1 -16 -17 18 o 12.054  3.4575 1434.18    846.654   1434.18    846.654   0.0000     0.0000    12.054  3.4575 ?       ?      0.000000       3.457511  
1 1 1 -16 -16 6  o 9.5949  3.3939 767.712    785.366   767.712    785.366   0.0000     0.0000    9.5949  3.3939 ?       ?      0.000000       3.393924  
1 1 1 -16 -16 7  o 37.163  2.5003 13396.19   1783.99   13396.19   1783.99   0.0000     0.0000    37.163  2.5003 ?       ?      0.000000       2.500281  
1 1 1 -16 -16 8  o 28.029  2.5969 7651.26    1389.73   7651.26    1389.73   0.0000     0.0000    28.029  2.5969 ?       ?      0.000000       2.596900  
1 1 1 -16 -16 9  o 28.037  2.6040 7656.07    1393.87   7656.07    1393.87   0.0000     0.0000    28.037  2.6040 ?       ?      0.000000       2.604040  
1 1 1 -16 -16 10 f 15.140  3.1599 2296.53    894.002   2296.53    894.002   0.0000     0.0000    15.140  3.1599 ?       ?      0.000000       3.159891  
1 1 1 -16 -16 11 o 12.103  3.5916 1431.78    900.019   1431.78    900.019   0.0000     0.0000    12.103  3.5916 ?       ?      0.000000       3.591603  
1 1 1 -16 -16 12 o 48.556  2.5221 22827.65   2356.96   22827.65   2356.96   0.0000     0.0000    48.556  2.5221 ?       ?      0.000000       2.522132  
1 1 1 -16 -16 13 o 38.659  2.4860 14491.16   1846.20   14491.16   1846.20   0.0000     0.0000    38.659  2.4860 ?       ?      0.000000       2.486005  
1 1 1 -16 -16 14 o 22.546  2.5750 4972.56    1101.13   4972.56    1101.13   0.0000     0.0000    22.546  2.5750 ?       ?      0.000000       2.575032  
1 1 1 -16 -16 15 o 7.7653  3.1231 257.315    717.207   257.315    717.207   0.0000     0.0000    7.7653  3.1231 ?       ?      0.000000       3.123110  
1 1 1 -16 -16 16 f 9.1578  3.3280 657.828    760.706   657.828    760.706   0.0000     0.0000    9.1578  3.3280 ?       ?      0.000000       3.327970  
1 1 1 -16 -16 17 o 10.290  3.4645 951.320    814.569   951.320    814.569   0.0000     0.0000    10.290  3.4645 ?       ?      0.000000       3.464512  
1 1 1 -16 -16 18 o 31.193  2.5309 9456.93    1511.52   9456.93    1511.52   0.0000     0.0000    31.193  2.5309 ?       ?      0.000000       2.530918  
1 1 1 -16 -16 19 o 20.827  2.8656 4267.48    1122.07   4267.48    1122.07   0.0000     0.0000    20.827  2.8656 ?       ?      0.000000       2.865585  
1 1 1 -16 -16 20 o 36.651  2.5273 13032.53   1777.86   13032.53   1777.86   0.0000     0.0000    36.651  2.5273 ?       ?      0.000000       2.527267  
1 1 1 -16 -16 21 o 14.393  3.5679 2079.79    986.740   2079.79    986.740   0.0000     0.0000    14.393  3.5679 ?       ?      0.000000       3.567910  
1 1 1 -16 -15 3  o 33.868  2.3942 11131.41   1555.86   11131.41   1555.86   0.0000     0.0000    33.868  2.3942 ?       ?      0.000000       2.394178  
1 1 1 -16 -15 4  o 33.199  2.4856 10702.23   1582.06   10702.23   1582.06   0.0000     0.0000    33.199  2.4856 ?       ?      0.000000       2.485617  
1 1 1 -16 -15 5  o 12.969  3.1688 1689.13    786.771   1689.13    786.771   0.0000     0.0000    12.969  3.1688 ?       ?      0.000000       3.168822  
1 1 1 -16 -15 6  o 29.984  2.5454 8743.52    1459.99   8743.52    1459.99   0.0000     0.0000    29.984  2.5454 ?       ?      0.000000       2.545402  
1 1 1 -16 -15 7  o 15.729  3.2277 2476.99    947.529   2476.99    947.529   0.0000     0.0000    15.729  3.2277 ?       ?      0.000000       3.227663  
1 1 1 -16 -15 8  o 26.541  2.6238 6868.42    1327.28   6868.42    1327.28   0.0000     0.0000    26.541  2.6238 ?       ?      0.000000       2.623791  
1 1 1 -16 -15 9  o 7.6610  3.0475 284.930    675.294   284.930    675.294   0.0000     0.0000    7.6610  3.0475 ?       ?      0.000000       3.047503  
1 1 1 -16 -15 10 o 29.479  2.6240 8457.59    1478.26   8457.59    1478.26   0.0000     0.0000    29.479  2.6240 ?       ?      0.000000       2.624028  
1 1 1 -16 -15 11 o 39.710  2.4908 15286.48   1900.52   15286.48   1900.52   0.0000     0.0000    39.710  2.4908 ?       ?      0.000000       2.490777  
1 1 1 -16 -15 12 o 49.392  2.5572 23619.72   2430.90   23619.72   2430.90   0.0000     0.0000    49.392  2.5572 ?       ?      0.000000       2.557186  
1 1 1 -16 -15 13 o 27.612  2.5785 7426.02    1359.05   7426.02    1359.05   0.0000     0.0000    27.612  2.5785 ?       ?      0.000000       2.578490  
1 1 1 -16 -15 14 o 6.6282  2.9200 -221.2253  726.907   -221.2253  726.907   0.0000     0.0000    6.6282  2.9200 ?       ?      0.000000       2.919981  
1 1 1 -16 -15 15 o 17.328  3.0997 2987.56    999.198   2987.56    999.198   0.0000     0.0000    17.328  3.0997 ?       ?      0.000000       3.099671  
1 1 1 -16 -15 16 o 19.488  2.9056 3747.90    1060.16   3747.90    1060.16   0.0000     0.0000    19.488  2.9056 ?       ?      0.000000       2.905596  
1 1 1 -16 -15 17 o 32.162  2.5528 10051.22   1572.60   10051.22   1572.60   0.0000     0.0000    32.162  2.5528 ?       ?      0.000000       2.552808  
1 1 1 -16 -15 18 o 8.4267  3.3103 386.774    787.694   386.774    787.694   0.0000     0.0000    8.4267  3.3103 ?       ?      0.000000       3.310312  
1 1 1 -16 -15 19 o 51.111  2.5567 25287.89   2515.63   25287.89   2515.63   0.0000     0.0000    51.111  2.5567 ?       ?      0.000000       2.556732  
1 1 1 -16 -15 20 o 16.100  3.4304 2598.99    1033.94   2598.99    1033.94   0.0000     0.0000    16.100  3.4304 ?       ?      0.000000       3.430388  
1 1 1 -16 -15 21 o 41.122  2.2366 16376.92   1769.52   16376.92   1769.52   0.0000     0.0000    41.122  2.2366 ?       ?      0.000000       2.236603  
1 1 1 -16 -15 22 o 35.092  2.2722 11941.11   1531.64   11941.11   1531.64   0.0000     0.0000    35.092  2.2722 ?       ?      0.000000       2.272239  
1 1 1 -16 -15 23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 -14 1  o 12.159  2.8726 1485.39    663.761   1485.39    663.761   0.0000     0.0000    12.159  2.8726 ?       ?      0.000000       2.872638  
1 1 1 -16 -14 2  o 20.341  2.5879 4059.74    993.590   4059.74    993.590   0.0000     0.0000    20.341  2.5879 ?       ?      0.000000       2.587867  
1 1 1 -16 -14 3  o 29.219  2.4396 8301.47    1364.10   8301.47    1364.10   0.0000     0.0000    29.219  2.4396 ?       ?      0.000000       2.439641  
1 1 1 -16 -14 4  f 29.363  2.3996 8381.06    1348.90   8381.06    1348.90   0.0000     0.0000    29.363  2.3996 ?       ?      0.000000       2.399648  
1 1 1 -16 -14 5  o 31.219  2.4371 9468.60    1457.72   9468.60    1457.72   0.0000     0.0000    31.219  2.4371 ?       ?      0.000000       2.437104  
1 1 1 -16 -14 6  o 15.341  2.9415 2349.36    839.762   2349.36    839.762   0.0000     0.0000    15.341  2.9415 ?       ?      0.000000       2.941470  
1 1 1 -16 -14 7  o 15.717  2.9352 2462.95    858.160   2462.95    858.160   0.0000     0.0000    15.717  2.9352 ?       ?      0.000000       2.935155  
1 1 1 -16 -14 8  o 27.877  2.5669 7567.72    1366.41   7567.72    1366.41   0.0000     0.0000    27.877  2.5669 ?       ?      0.000000       2.566859  
1 1 1 -16 -14 9  o 28.820  2.5043 8080.80    1379.99   8080.80    1379.99   0.0000     0.0000    28.820  2.5043 ?       ?      0.000000       2.504266  
1 1 1 -16 -14 10 o 22.632  2.8434 5023.81    1215.40   5023.81    1215.40   0.0000     0.0000    22.632  2.8434 ?       ?      0.000000       2.843405  
1 1 1 -16 -14 11 o 14.476  3.3880 2105.23    930.296   2105.23    930.296   0.0000     0.0000    14.476  3.3880 ?       ?      0.000000       3.388044  
1 1 1 -16 -14 12 o 33.028  2.5161 10594.37   1592.76   10594.37   1592.76   0.0000     0.0000    33.028  2.5161 ?       ?      0.000000       2.516051  
1 1 1 -16 -14 13 f 51.147  2.5421 25322.68   2503.10   25322.68   2503.10   0.0000     0.0000    51.147  2.5421 ?       ?      0.000000       2.542100  
1 1 1 -16 -14 14 o 58.615  2.6148 33241.56   2952.45   33241.56   2952.45   0.0000     0.0000    58.615  2.6148 ?       ?      0.000000       2.614802  
1 1 1 -16 -14 15 o 44.186  2.4829 18911.66   2110.19   18911.66   2110.19   0.0000     0.0000    44.186  2.4829 ?       ?      0.000000       2.482916  
1 1 1 -16 -14 16 o 40.766  2.4785 16106.62   1942.10   16106.62   1942.10   0.0000     0.0000    40.766  2.4785 ?       ?      0.000000       2.478550  
1 1 1 -16 -14 17 f 36.890  2.4865 13200.20   1761.06   13200.20   1761.06   0.0000     0.0000    36.890  2.4865 ?       ?      0.000000       2.486469  
1 1 1 -16 -14 18 o 47.699  2.5178 22030.41   2311.13   22030.41   2311.13   0.0000     0.0000    47.699  2.5178 ?       ?      0.000000       2.517844  
1 1 1 -16 -14 19 o 44.423  2.5137 19116.35   2147.74   19116.35   2147.74   0.0000     0.0000    44.423  2.5137 ?       ?      0.000000       2.513733  
1 1 1 -16 -14 20 o 30.160  2.5974 8848.39    1498.12   8848.39    1498.12   0.0000     0.0000    30.160  2.5974 ?       ?      0.000000       2.597394  
1 1 1 -16 -14 21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 -14 22 o 16.320  3.2231 2662.50    979.798   2662.50    979.798   0.0000     0.0000    16.320  3.2231 ?       ?      0.000000       3.223072  
1 1 1 -16 -14 23 o 11.879  3.2968 1402.41    782.986   1402.41    782.986   0.0000     0.0000    11.879  3.2968 ?       ?      0.000000       3.296839  
1 1 1 -16 -14 24 o 25.677  2.4118 6422.64    1181.96   6422.64    1181.96   0.0000     0.0000    25.677  2.4118 ?       ?      0.000000       2.411788  
1 1 1 -16 -14 25 o 10.526  4.0185 724.726    1136.15   724.726    1136.15   0.0000     0.0000    10.526  4.0185 ?       ?      0.000000       4.018476  
1 1 1 -16 -13 1  o 83.245  2.9573 66997.60   4746.76   66997.60   4746.76   0.0000     0.0000    83.245  2.9573 ?       ?      0.000000       2.957348  
1 1 1 -16 -13 2  o 42.506  2.4494 17504.28   2002.16   17504.28   2002.16   0.0000     0.0000    42.506  2.4494 ?       ?      0.000000       2.449405  
1 1 1 -16 -13 3  o 30.081  2.4313 8794.42    1400.35   8794.42    1400.35   0.0000     0.0000    30.081  2.4313 ?       ?      0.000000       2.431258  
1 1 1 -16 -13 4  o 34.014  2.4133 11228.14   1574.96   11228.14   1574.96   0.0000     0.0000    34.014  2.4133 ?       ?      0.000000       2.413265  
1 1 1 -16 -13 5  o 30.969  2.4873 9320.79    1475.13   9320.79    1475.13   0.0000     0.0000    30.969  2.4873 ?       ?      0.000000       2.487337  
1 1 1 -16 -13 6  o 11.365  3.2036 1279.80    733.196   1279.80    733.196   0.0000     0.0000    11.365  3.2036 ?       ?      0.000000       3.203589  
1 1 1 -16 -13 7  o 21.602  2.6065 4571.62    1065.45   4571.62    1065.45   0.0000     0.0000    21.602  2.6065 ?       ?      0.000000       2.606519  
1 1 1 -16 -13 8  o 37.440  2.4369 13592.40   1752.39   13592.40   1752.39   0.0000     0.0000    37.440  2.4369 ?       ?      0.000000       2.436893  
1 1 1 -16 -13 9  o 35.251  2.4342 12056.25   1646.96   12056.25   1646.96   0.0000     0.0000    35.251  2.4342 ?       ?      0.000000       2.434189  
1 1 1 -16 -13 10 o 25.671  2.5592 6426.62    1251.88   6426.62    1251.88   0.0000     0.0000    25.671  2.5592 ?       ?      0.000000       2.559221  
1 1 1 -16 -13 11 o 6.7921  2.9813 -203.6687  751.445   -203.6687  751.445   0.0000     0.0000    6.7921  2.9813 ?       ?      0.000000       2.981324  
1 1 1 -16 -13 12 f 6.8284  2.9424 -79.8789   704.223   -79.8789   704.223   0.0000     0.0000    6.8284  2.9424 ?       ?      0.000000       2.942421  
1 1 1 -16 -13 13 f 45.687  2.5078 20216.03   2204.18   20216.03   2204.18   0.0000     0.0000    45.687  2.5078 ?       ?      0.000000       2.507787  
1 1 1 -16 -13 14 o 23.537  2.6794 5418.65    1196.27   5418.65    1196.27   0.0000     0.0000    23.537  2.6794 ?       ?      0.000000       2.679422  
1 1 1 -16 -13 15 o 60.673  2.6261 35612.79   3069.83   35612.79   3069.83   0.0000     0.0000    60.673  2.6261 ?       ?      0.000000       2.626135  
1 1 1 -16 -13 16 f 17.854  3.0020 3162.31    998.373   3162.31    998.373   0.0000     0.0000    17.854  3.0020 ?       ?      0.000000       3.001980  
1 1 1 -16 -13 17 f 28.675  2.2829 7990.00    1253.80   7990.00    1253.80   0.0000     0.0000    28.675  2.2829 ?       ?      0.000000       2.282948  
1 1 1 -16 -13 18 o 52.182  2.0767 26334.76   2088.57   26334.76   2088.57   0.0000     0.0000    52.182  2.0767 ?       ?      0.000000       2.076662  
1 1 1 -16 -13 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 -13 20 o 14.503  3.3460 2113.07    918.115   2113.07    918.115   0.0000     0.0000    14.503  3.3460 ?       ?      0.000000       3.346000  
1 1 1 -16 -13 21 o 28.714  2.5469 8024.14    1397.69   8024.14    1397.69   0.0000     0.0000    28.714  2.5469 ?       ?      0.000000       2.546880  
1 1 1 -16 -13 22 o 28.016  2.5723 7642.77    1376.22   7642.77    1376.22   0.0000     0.0000    28.016  2.5723 ?       ?      0.000000       2.572339  
1 1 1 -16 -13 23 o 15.535  3.3273 2420.12    968.137   2420.12    968.137   0.0000     0.0000    15.535  3.3273 ?       ?      0.000000       3.327252  
1 1 1 -16 -13 24 o 12.693  3.5122 1602.02    890.086   1602.02    890.086   0.0000     0.0000    12.693  3.5122 ?       ?      0.000000       3.512171  
1 1 1 -16 -13 25 o 15.546  3.3054 2422.93    961.768   2422.93    961.768   0.0000     0.0000    15.546  3.3054 ?       ?      0.000000       3.305382  
1 1 1 -16 -13 26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 -12 1  o 119.884 3.6442 138907.70  8427.28   138907.70  8427.28   0.0000     0.0000    119.884 3.6442 ?       ?      0.000000       3.644176  
1 1 1 -16 -12 2  o 14.517  2.9989 2110.51    812.902   2110.51    812.902   0.0000     0.0000    14.517  2.9989 ?       ?      0.000000       2.998895  
1 1 1 -16 -12 3  o 37.886  2.4171 13916.40   1759.25   13916.40   1759.25   0.0000     0.0000    37.886  2.4171 ?       ?      0.000000       2.417056  
1 1 1 -16 -12 4  o 25.049  2.5554 6121.89    1218.88   6121.89    1218.88   0.0000     0.0000    25.049  2.5554 ?       ?      0.000000       2.555387  
1 1 1 -16 -12 5  o 68.922  2.7511 45941.36   3654.36   45941.36   3654.36   0.0000     0.0000    68.922  2.7511 ?       ?      0.000000       2.751052  
1 1 1 -16 -12 6  o 43.092  2.4596 17989.30   2038.36   17989.30   2038.36   0.0000     0.0000    43.092  2.4596 ?       ?      0.000000       2.459563  
1 1 1 -16 -12 7  o 12.147  3.2554 1473.43    779.094   1473.43    779.094   0.0000     0.0000    12.147  3.2554 ?       ?      0.000000       3.255399  
1 1 1 -16 -12 8  o 47.114  2.5163 21494.82   2281.18   21494.82   2281.18   0.0000     0.0000    47.114  2.5163 ?       ?      0.000000       2.516284  
1 1 1 -16 -12 9  o 44.297  2.4687 19006.09   2103.52   19006.09   2103.52   0.0000     0.0000    44.297  2.4687 ?       ?      0.000000       2.468682  
1 1 1 -16 -12 10 o 30.772  2.5577 9206.61    1506.25   9206.61    1506.25   0.0000     0.0000    30.772  2.5577 ?       ?      0.000000       2.557724  
1 1 1 -16 -12 11 o 93.059  3.1353 83716.48   5626.71   83716.48   5626.71   0.0000     0.0000    93.059  3.1353 ?       ?      0.000000       3.135349  
1 1 1 -16 -12 12 o 18.485  2.8570 3377.28    987.093   3377.28    987.093   0.0000     0.0000    18.485  2.8570 ?       ?      0.000000       2.857049  
1 1 1 -16 -12 13 o 44.130  2.4660 18863.12   2093.21   18863.12   2093.21   0.0000     0.0000    44.130  2.4660 ?       ?      0.000000       2.465950  
1 1 1 -16 -12 14 o 34.357  2.4724 11457.35   1629.47   11457.35   1629.47   0.0000     0.0000    34.357  2.4724 ?       ?      0.000000       2.472353  
1 1 1 -16 -12 15 o 16.968  3.0354 2864.67    958.142   2864.67    958.142   0.0000     0.0000    16.968  3.0354 ?       ?      0.000000       3.035397  
1 1 1 -16 -12 16 o 19.549  2.8873 3769.99    1057.31   3769.99    1057.31   0.0000     0.0000    19.549  2.8873 ?       ?      0.000000       2.887337  
1 1 1 -16 -12 17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 -12 18 o 20.075  2.8763 3970.62    1083.26   3970.62    1083.26   0.0000     0.0000    20.075  2.8763 ?       ?      0.000000       2.876265  
1 1 1 -16 -12 19 o 21.286  2.7985 4450.73    1122.59   4450.73    1122.59   0.0000     0.0000    21.286  2.7985 ?       ?      0.000000       2.798522  
1 1 1 -16 -12 20 o 13.683  3.3948 1879.72    892.760   1879.72    892.760   0.0000     0.0000    13.683  3.3948 ?       ?      0.000000       3.394771  
1 1 1 -16 -12 21 o 29.640  2.1947 8529.59    1247.34   8529.59    1247.34   0.0000     0.0000    29.640  2.1947 ?       ?      0.000000       2.194675  
1 1 1 -16 -12 22 o 33.297  2.4899 10765.15   1589.49   10765.15   1589.49   0.0000     0.0000    33.297  2.4899 ?       ?      0.000000       2.489914  
1 1 1 -16 -12 23 o 25.774  2.6353 6481.64    1293.27   6481.64    1293.27   0.0000     0.0000    25.774  2.6353 ?       ?      0.000000       2.635270  
1 1 1 -16 -12 24 o 13.831  3.1700 1921.64    828.579   1921.64    828.579   0.0000     0.0000    13.831  3.1700 ?       ?      0.000000       3.169950  
1 1 1 -16 -12 25 o 8.0203  3.2114 290.248    754.822   290.248    754.822   0.0000     0.0000    8.0203  3.2114 ?       ?      0.000000       3.211414  
1 1 1 -16 -12 26 o 13.829  3.4831 1918.87    929.565   1918.87    929.565   0.0000     0.0000    13.829  3.4831 ?       ?      0.000000       3.483052  
1 1 1 -16 -11 1  o 74.652  2.8140 53889.19   4049.61   53889.19   4049.61   0.0000     0.0000    74.652  2.8140 ?       ?      0.000000       2.813964  
1 1 1 -16 -11 2  o 58.691  2.5952 33326.89   2934.28   33326.89   2934.28   0.0000     0.0000    58.691  2.5952 ?       ?      0.000000       2.595217  
1 1 1 -16 -11 3  o 26.301  2.4452 6737.31    1227.78   6737.31    1227.78   0.0000     0.0000    26.301  2.4452 ?       ?      0.000000       2.445224  
1 1 1 -16 -11 4  o 44.353  2.4531 19053.79   2093.07   19053.79   2093.07   0.0000     0.0000    44.353  2.4531 ?       ?      0.000000       2.453134  
1 1 1 -16 -11 5  o 27.416  2.4712 7316.73    1294.36   7316.73    1294.36   0.0000     0.0000    27.416  2.4712 ?       ?      0.000000       2.471199  
1 1 1 -16 -11 6  o 32.462  2.4425 10233.10   1520.02   10233.10   1520.02   0.0000     0.0000    32.462  2.4425 ?       ?      0.000000       2.442517  
1 1 1 -16 -11 7  o 51.298  2.5276 25471.38   2496.30   25471.38   2496.30   0.0000     0.0000    51.298  2.5276 ?       ?      0.000000       2.527586  
1 1 1 -16 -11 8  o 32.669  2.4590 10364.21   1540.00   10364.21   1540.00   0.0000     0.0000    32.669  2.4590 ?       ?      0.000000       2.458951  
1 1 1 -16 -11 9  o 45.937  2.4819 20435.65   2193.60   20435.65   2193.60   0.0000     0.0000    45.937  2.4819 ?       ?      0.000000       2.481885  
1 1 1 -16 -11 10 o 68.804  2.7432 45784.59   3637.78   45784.59   3637.78   0.0000     0.0000    68.804  2.7432 ?       ?      0.000000       2.743239  
1 1 1 -16 -11 11 o 30.064  2.5099 8788.56    1443.96   8788.56    1443.96   0.0000     0.0000    30.064  2.5099 ?       ?      0.000000       2.509874  
1 1 1 -16 -11 12 o 52.205  2.5309 26378.09   2544.05   26378.09   2544.05   0.0000     0.0000    52.205  2.5309 ?       ?      0.000000       2.530931  
1 1 1 -16 -11 13 o 37.961  2.4477 13972.77   1784.89   13972.77   1784.89   0.0000     0.0000    37.961  2.4477 ?       ?      0.000000       2.447722  
1 1 1 -16 -11 14 o 42.472  2.0701 17460.00   1692.87   17460.00   1692.87   0.0000     0.0000    42.472  2.0701 ?       ?      0.000000       2.070130  
1 1 1 -16 -11 15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 -11 16 o 44.810  2.4881 19448.25   2144.67   19448.25   2144.67   0.0000     0.0000    44.810  2.4881 ?       ?      0.000000       2.488101  
1 1 1 -16 -11 17 o 9.3478  3.4555 651.935    825.588   651.935    825.588   0.0000     0.0000    9.3478  3.4555 ?       ?      0.000000       3.455477  
1 1 1 -16 -11 18 o 33.824  2.1549 11092.02   1400.31   11092.02   1400.31   0.0000     0.0000    33.824  2.1549 ?       ?      0.000000       2.154922  
1 1 1 -16 -11 19 o 71.976  2.7715 50097.50   3845.26   50097.50   3845.26   0.0000     0.0000    71.976  2.7715 ?       ?      0.000000       2.771547  
1 1 1 -16 -11 20 o 21.200  2.7967 4415.00    1117.09   4415.00    1117.09   0.0000     0.0000    21.200  2.7967 ?       ?      0.000000       2.796705  
1 1 1 -16 -11 21 o 13.336  3.4195 1782.71    884.765   1782.71    884.765   0.0000     0.0000    13.336  3.4195 ?       ?      0.000000       3.419519  
1 1 1 -16 -11 22 o 24.042  2.4312 5638.56    1113.32   5638.56    1113.32   0.0000     0.0000    24.042  2.4312 ?       ?      0.000000       2.431193  
1 1 1 -16 -11 23 o 16.206  3.2438 2626.93    979.788   2626.93    979.788   0.0000     0.0000    16.206  3.2438 ?       ?      0.000000       3.243816  
1 1 1 -16 -11 24 o 31.419  2.5109 9593.13    1510.89   9593.13    1510.89   0.0000     0.0000    31.419  2.5109 ?       ?      0.000000       2.510914  
1 1 1 -16 -11 25 o 12.318  3.5184 1499.31    878.537   1499.31    878.537   0.0000     0.0000    12.318  3.5184 ?       ?      0.000000       3.518388  
1 1 1 -16 -11 26 o 8.9488  3.5659 381.771    926.119   381.771    926.119   0.0000     0.0000    8.9488  3.5659 ?       ?      0.000000       3.565881  
1 1 1 -16 -11 27 o 19.680  4.2006 3883.63    1547.87   3883.63    1547.87   0.0000     0.0000    19.680  4.2006 ?       ?      0.000000       4.200552  
1 1 1 -16 -10 1  o 18.235  2.6757 3279.22    914.227   3279.22    914.227   0.0000     0.0000    18.235  2.6757 ?       ?      0.000000       2.675682  
1 1 1 -16 -10 2  o 126.764 3.7913 155304.09  9270.92   155304.09  9270.92   0.0000     0.0000    126.764 3.7913 ?       ?      0.000000       3.791263  
1 1 1 -16 -10 3  o 49.551  2.5001 23769.15   2384.72   23769.15   2384.72   0.0000     0.0000    49.551  2.5001 ?       ?      0.000000       2.500104  
1 1 1 -16 -10 4  o 30.704  2.4277 9160.24    1427.86   9160.24    1427.86   0.0000     0.0000    30.704  2.4277 ?       ?      0.000000       2.427734  
1 1 1 -16 -10 5  o 40.716  2.4387 16064.78   1908.74   16064.78   1908.74   0.0000     0.0000    40.716  2.4387 ?       ?      0.000000       2.438669  
1 1 1 -16 -10 6  o 33.178  2.4379 10686.42   1551.14   10686.42   1551.14   0.0000     0.0000    33.178  2.4379 ?       ?      0.000000       2.437912  
1 1 1 -16 -10 7  o 26.044  2.5109 6610.73    1247.30   6610.73    1247.30   0.0000     0.0000    26.044  2.5109 ?       ?      0.000000       2.510936  
1 1 1 -16 -10 8  o 38.288  2.4399 14212.99   1794.73   14212.99   1794.73   0.0000     0.0000    38.288  2.4399 ?       ?      0.000000       2.439895  
1 1 1 -16 -10 9  o 20.844  2.7258 4266.70    1070.94   4266.70    1070.94   0.0000     0.0000    20.844  2.7258 ?       ?      0.000000       2.725762  
1 1 1 -16 -10 10 o 60.419  2.6312 35316.41   3062.77   35316.41   3062.77   0.0000     0.0000    60.419  2.6312 ?       ?      0.000000       2.631181  
1 1 1 -16 -10 11 o 32.839  2.4906 10473.11   1567.78   10473.11   1567.78   0.0000     0.0000    32.839  2.4906 ?       ?      0.000000       2.490647  
1 1 1 -16 -10 12 o 124.871 3.7462 150701.20  9023.97   150701.20  9023.97   0.0000     0.0000    124.871 3.7462 ?       ?      0.000000       3.746245  
1 1 1 -16 -10 13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 -10 14 o 104.641 3.3389 105839.00  6738.82   105839.00  6738.82   0.0000     0.0000    104.641 3.3389 ?       ?      0.000000       3.338940  
1 1 1 -16 -10 15 o 6.1879  2.5113 142.814    468.412   142.814    468.412   0.0000     0.0000    6.1879  2.5113 ?       ?      0.000000       2.511276  
1 1 1 -16 -10 16 o 27.156  2.3403 7173.79    1215.41   7173.79    1215.41   0.0000     0.0000    27.156  2.3403 ?       ?      0.000000       2.340348  
1 1 1 -16 -10 17 o 47.810  2.1721 22117.26   2000.30   22117.26   2000.30   0.0000     0.0000    47.810  2.1721 ?       ?      0.000000       2.172115  
1 1 1 -16 -10 18 o 43.744  2.4833 18536.48   2089.20   18536.48   2089.20   0.0000     0.0000    43.744  2.4833 ?       ?      0.000000       2.483268  
1 1 1 -16 -10 19 o 65.201  2.6771 41118.40   3363.70   41118.40   3363.70   0.0000     0.0000    65.201  2.6771 ?       ?      0.000000       2.677068  
1 1 1 -16 -10 20 o 28.975  2.5327 8168.77    1402.97   8168.77    1402.97   0.0000     0.0000    28.975  2.5327 ?       ?      0.000000       2.532651  
1 1 1 -16 -10 21 o 46.065  2.4775 20549.38   2195.95   20549.38   2195.95   0.0000     0.0000    46.065  2.4775 ?       ?      0.000000       2.477538  
1 1 1 -16 -10 22 o 52.590  2.5257 26767.70   2557.71   26767.70   2557.71   0.0000     0.0000    52.590  2.5257 ?       ?      0.000000       2.525737  
1 1 1 -16 -10 23 o 56.504  2.3014 30880.50   2506.09   30880.50   2506.09   0.0000     0.0000    56.504  2.3014 ?       ?      0.000000       2.301412  
1 1 1 -16 -10 24 o 23.166  2.7206 5253.44    1193.97   5253.44    1193.97   0.0000     0.0000    23.166  2.7206 ?       ?      0.000000       2.720582  
1 1 1 -16 -10 25 o 7.8264  3.1792 224.898    751.509   224.898    751.509   0.0000     0.0000    7.8264  3.1792 ?       ?      0.000000       3.179172  
1 1 1 -16 -10 26 o 16.354  3.2105 2672.79    977.756   2672.79    977.756   0.0000     0.0000    16.354  3.2105 ?       ?      0.000000       3.210456  
1 1 1 -16 -10 27 o 13.645  3.4276 1868.46    901.938   1868.46    901.938   0.0000     0.0000    13.645  3.4276 ?       ?      0.000000       3.427613  
1 1 1 -16 -10 28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 -9  1  o 83.958  2.9708 68150.98   4809.26   68150.98   4809.26   0.0000     0.0000    83.958  2.9708 ?       ?      0.000000       2.970773  
1 1 1 -16 -9  2  o 113.506 3.5226 124523.90  7712.22   124523.90  7712.22   0.0000     0.0000    113.506 3.5226 ?       ?      0.000000       3.522558  
1 1 1 -16 -9  3  o 63.061  2.6454 38467.05   3214.53   38467.05   3214.53   0.0000     0.0000    63.061  2.6454 ?       ?      0.000000       2.645398  
1 1 1 -16 -9  4  o 57.515  2.5781 32006.21   2856.29   32006.21   2856.29   0.0000     0.0000    57.515  2.5781 ?       ?      0.000000       2.578079  
1 1 1 -16 -9  5  o 28.164  2.4468 7717.16    1317.62   7717.16    1317.62   0.0000     0.0000    28.164  2.4468 ?       ?      0.000000       2.446769  
1 1 1 -16 -9  6  o 51.621  2.5185 25791.79   2503.11   25791.79   2503.11   0.0000     0.0000    51.621  2.5185 ?       ?      0.000000       2.518475  
1 1 1 -16 -9  7  o 42.224  2.4537 17273.83   1992.21   17273.83   1992.21   0.0000     0.0000    42.224  2.4537 ?       ?      0.000000       2.453683  
1 1 1 -16 -9  8  o 24.998  2.5363 6096.18    1207.53   6096.18    1207.53   0.0000     0.0000    24.998  2.5363 ?       ?      0.000000       2.536345  
1 1 1 -16 -9  9  o 35.412  2.4498 12166.73   1665.02   12166.73   1665.02   0.0000     0.0000    35.412  2.4498 ?       ?      0.000000       2.449759  
1 1 1 -16 -9  10 o 83.634  2.9701 67625.74   4789.56   67625.74   4789.56   0.0000     0.0000    83.634  2.9701 ?       ?      0.000000       2.970119  
1 1 1 -16 -9  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 -9  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 -9  13 o 91.214  3.0763 80429.64   5411.29   80429.64   5411.29   0.0000     0.0000    91.214  3.0763 ?       ?      0.000000       3.076321  
1 1 1 -16 -9  14 o 19.729  2.4552 3816.67    915.266   3816.67    915.266   0.0000     0.0000    19.729  2.4552 ?       ?      0.000000       2.455167  
1 1 1 -16 -9  15 o 72.954  2.7625 51465.67   3885.00   51465.67   3885.00   0.0000     0.0000    72.954  2.7625 ?       ?      0.000000       2.762475  
1 1 1 -16 -9  16 o 15.829  2.6253 2484.08    774.429   2484.08    774.429   0.0000     0.0000    15.829  2.6253 ?       ?      0.000000       2.625343  
1 1 1 -16 -9  17 o 35.615  1.9274 12283.93   1320.74   12283.93   1320.74   0.0000     0.0000    35.615  1.9274 ?       ?      0.000000       1.927420  
1 1 1 -16 -9  18 o 71.374  2.5987 49256.03   3576.05   49256.03   3576.05   0.0000     0.0000    71.374  2.5987 ?       ?      0.000000       2.598709  
1 1 1 -16 -9  19 o 21.775  2.7893 4653.50    1146.07   4653.50    1146.07   0.0000     0.0000    21.775  2.7893 ?       ?      0.000000       2.789320  
1 1 1 -16 -9  20 o 65.993  2.6800 42121.89   3408.39   42121.89   3408.39   0.0000     0.0000    65.993  2.6800 ?       ?      0.000000       2.679960  
1 1 1 -16 -9  21 o 23.784  2.6782 5531.46    1208.77   5531.46    1208.77   0.0000     0.0000    23.784  2.6782 ?       ?      0.000000       2.678170  
1 1 1 -16 -9  22 o 83.187  2.9380 66904.27   4712.61   66904.27   4712.61   0.0000     0.0000    83.187  2.9380 ?       ?      0.000000       2.938043  
1 1 1 -16 -9  23 o 8.7104  3.4210 413.952    841.122   413.952    841.122   0.0000     0.0000    8.7104  3.4210 ?       ?      0.000000       3.421042  
1 1 1 -16 -9  24 o 70.334  2.7283 47839.08   3698.78   47839.08   3698.78   0.0000     0.0000    70.334  2.7283 ?       ?      0.000000       2.728278  
1 1 1 -16 -9  25 o 15.848  3.3000 2516.16    977.124   2516.16    977.124   0.0000     0.0000    15.848  3.3000 ?       ?      0.000000       3.299967  
1 1 1 -16 -9  26 o 15.363  3.3288 2367.89    959.066   2367.89    959.066   0.0000     0.0000    15.363  3.3288 ?       ?      0.000000       3.328804  
1 1 1 -16 -9  27 o 35.979  2.1560 12544.28   1491.18   12544.28   1491.18   0.0000     0.0000    35.979  2.1560 ?       ?      0.000000       2.156016  
1 1 1 -16 -9  28 o 16.813  4.3679 2831.29    1430.89   2831.29    1430.89   0.0000     0.0000    16.813  4.3679 ?       ?      0.000000       4.367918  
1 1 1 -16 -8  1  o 93.719  3.1459 84907.41   5685.70   84907.41   5685.70   0.0000     0.0000    93.719  3.1459 ?       ?      0.000000       3.145880  
1 1 1 -16 -8  2  o 108.117 3.4185 112985.30  7128.69   112985.30  7128.69   0.0000     0.0000    108.117 3.4185 ?       ?      0.000000       3.418472  
1 1 1 -16 -8  3  o 70.685  2.7541 48318.25   3752.29   48318.25   3752.29   0.0000     0.0000    70.685  2.7541 ?       ?      0.000000       2.754050  
1 1 1 -16 -8  4  o 96.508  3.1971 90032.79   5950.44   90032.79   5950.44   0.0000     0.0000    96.508  3.1971 ?       ?      0.000000       3.197107  
1 1 1 -16 -8  5  o 67.698  2.7135 44324.70   3540.44   44324.70   3540.44   0.0000     0.0000    67.698  2.7135 ?       ?      0.000000       2.713528  
1 1 1 -16 -8  6  o 78.004  2.8713 58833.32   4317.95   58833.32   4317.95   0.0000     0.0000    78.004  2.8713 ?       ?      0.000000       2.871252  
1 1 1 -16 -8  7  o 33.683  2.4258 11011.84   1567.36   11011.84   1567.36   0.0000     0.0000    33.683  2.4258 ?       ?      0.000000       2.425772  
1 1 1 -16 -8  8  o 70.909  2.7616 48625.00   3774.57   48625.00   3774.57   0.0000     0.0000    70.909  2.7616 ?       ?      0.000000       2.761648  
1 1 1 -16 -8  9  o 99.934  3.2563 96535.34   6276.04   96535.34   6276.04   0.0000     0.0000    99.934  3.2563 ?       ?      0.000000       3.256293  
1 1 1 -16 -8  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 -8  11 o 63.662  2.6229 39200.86   3217.81   39200.86   3217.81   0.0000     0.0000    63.662  2.6229 ?       ?      0.000000       2.622903  
1 1 1 -16 -8  12 o 120.510 3.6448 140360.30  8472.79   140360.30  8472.79   0.0000     0.0000    120.510 3.6448 ?       ?      0.000000       3.644791  
1 1 1 -16 -8  13 o 68.985  2.7007 46023.06   3591.11   46023.06   3591.11   0.0000     0.0000    68.985  2.7007 ?       ?      0.000000       2.700743  
1 1 1 -16 -8  14 o 55.025  2.5053 29296.79   2655.29   29296.79   2655.29   0.0000     0.0000    55.025  2.5053 ?       ?      0.000000       2.505316  
1 1 1 -16 -8  15 o 70.576  2.5372 48158.04   3452.54   48158.04   3452.54   0.0000     0.0000    70.576  2.5372 ?       ?      0.000000       2.537244  
1 1 1 -16 -8  16 o 33.668  2.3281 10998.11   1504.41   10998.11   1504.41   0.0000     0.0000    33.668  2.3281 ?       ?      0.000000       2.328066  
1 1 1 -16 -8  17 o 45.646  2.3990 20174.42   2107.35   20174.42   2107.35   0.0000     0.0000    45.646  2.3990 ?       ?      0.000000       2.399017  
1 1 1 -16 -8  18 o 50.823  2.1195 24984.71   2075.76   24984.71   2075.76   0.0000     0.0000    50.823  2.1195 ?       ?      0.000000       2.119539  
1 1 1 -16 -8  19 o 54.619  2.5505 28869.02   2682.84   28869.02   2682.84   0.0000     0.0000    54.619  2.5505 ?       ?      0.000000       2.550490  
1 1 1 -16 -8  20 o 23.477  2.6867 5391.87    1196.24   5391.87    1196.24   0.0000     0.0000    23.477  2.6867 ?       ?      0.000000       2.686749  
1 1 1 -16 -8  21 o 19.541  2.9039 3767.69    1062.59   3767.69    1062.59   0.0000     0.0000    19.541  2.9039 ?       ?      0.000000       2.903930  
1 1 1 -16 -8  22 o 35.395  2.4575 12155.29   1669.37   12155.29   1669.37   0.0000     0.0000    35.395  2.4575 ?       ?      0.000000       2.457476  
1 1 1 -16 -8  23 o 81.200  2.8177 63743.73   4411.85   63743.73   4411.85   0.0000     0.0000    81.200  2.8177 ?       ?      0.000000       2.817680  
1 1 1 -16 -8  24 f 18.137  3.0372 3262.93    1026.25   3262.93    1026.25   0.0000     0.0000    18.137  3.0372 ?       ?      0.000000       3.037175  
1 1 1 -16 -8  25 o 48.620  2.1914 22872.69   2052.32   22872.69   2052.32   0.0000     0.0000    48.620  2.1914 ?       ?      0.000000       2.191368  
1 1 1 -16 -8  26 f 25.883  2.6167 6535.00    1290.03   6535.00    1290.03   0.0000     0.0000    25.883  2.6167 ?       ?      0.000000       2.616706  
1 1 1 -16 -8  27 o 28.114  2.9085 7713.93    1556.39   7713.93    1556.39   0.0000     0.0000    28.114  2.9085 ?       ?      0.000000       2.908513  
1 1 1 -16 -8  28 o 24.496  2.4467 5852.00    1142.01   5852.00    1142.01   0.0000     0.0000    24.496  2.4467 ?       ?      0.000000       2.446733  
1 1 1 -16 -7  1  o 8.6291  2.9141 666.596    576.309   666.596    576.309   0.0000     0.0000    8.6291  2.9141 ?       ?      0.000000       2.914121  
1 1 1 -16 -7  2  o 107.727 3.4094 112171.30  7084.19   112171.30  7084.19   0.0000     0.0000    107.727 3.4094 ?       ?      0.000000       3.409448  
1 1 1 -16 -7  3  o 98.418  3.2306 93629.54   6131.90   93629.54   6131.90   0.0000     0.0000    98.418  3.2306 ?       ?      0.000000       3.230588  
1 1 1 -16 -7  4  o 65.626  2.6924 41656.07   3404.99   41656.07   3404.99   0.0000     0.0000    65.626  2.6924 ?       ?      0.000000       2.692375  
1 1 1 -16 -7  5  o 101.199 3.2793 98994.13   6400.45   98994.13   6400.45   0.0000     0.0000    101.199 3.2793 ?       ?      0.000000       3.279274  
1 1 1 -16 -7  6  o 71.025  2.7602 48783.60   3778.84   48783.60   3778.84   0.0000     0.0000    71.025  2.7602 ?       ?      0.000000       2.760245  
1 1 1 -16 -7  7  o 74.294  2.8107 53373.15   4025.37   53373.15   4025.37   0.0000     0.0000    74.294  2.8107 ?       ?      0.000000       2.810667  
1 1 1 -16 -7  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 -7  9  o 44.210  2.4649 18931.42   2096.15   18931.42   2096.15   0.0000     0.0000    44.210  2.4649 ?       ?      0.000000       2.464896  
1 1 1 -16 -7  10 o 45.373  2.3855 19933.56   2082.93   19933.56   2082.93   0.0000     0.0000    45.373  2.3855 ?       ?      0.000000       2.385500  
1 1 1 -16 -7  11 o 60.699  2.5790 35640.39   3016.24   35640.39   3016.24   0.0000     0.0000    60.699  2.5790 ?       ?      0.000000       2.578972  
1 1 1 -16 -7  12 o 11.018  2.6589 1219.43    559.228   1219.43    559.228   0.0000     0.0000    11.018  2.6589 ?       ?      0.000000       2.658895  
1 1 1 -16 -7  13 o 66.748  2.6639 43088.53   3426.91   43088.53   3426.91   0.0000     0.0000    66.748  2.6639 ?       ?      0.000000       2.663858  
1 1 1 -16 -7  14 o 75.371  2.7974 54929.07   4064.69   54929.07   4064.69   0.0000     0.0000    75.371  2.7974 ?       ?      0.000000       2.797369  
1 1 1 -16 -7  15 o 94.313  3.1258 85984.94   5685.45   85984.94   5685.45   0.0000     0.0000    94.313  3.1258 ?       ?      0.000000       3.125813  
1 1 1 -16 -7  16 o 9.7780  2.8975 934.930    586.105   934.930    586.105   0.0000     0.0000    9.7780  2.8975 ?       ?      0.000000       2.897528  
1 1 1 -16 -7  17 o 31.799  2.3215 9816.25    1415.85   9816.25    1415.85   0.0000     0.0000    31.799  2.3215 ?       ?      0.000000       2.321521  
1 1 1 -16 -7  18 o 77.475  2.8254 58036.44   4220.24   58036.44   4220.24   0.0000     0.0000    77.475  2.8254 ?       ?      0.000000       2.825359  
1 1 1 -16 -7  19 o 26.792  2.1138 6974.47    1084.83   6974.47    1084.83   0.0000     0.0000    26.792  2.1138 ?       ?      0.000000       2.113752  
1 1 1 -16 -7  20 o 52.629  2.5266 26807.18   2560.44   26807.18   2560.44   0.0000     0.0000    52.629  2.5266 ?       ?      0.000000       2.526559  
1 1 1 -16 -7  21 o 36.671  2.3924 13040.49   1685.07   13040.49   1685.07   0.0000     0.0000    36.671  2.3924 ?       ?      0.000000       2.392446  
1 1 1 -16 -7  22 o 27.059  2.5493 7132.81    1316.46   7132.81    1316.46   0.0000     0.0000    27.059  2.5493 ?       ?      0.000000       2.549268  
1 1 1 -16 -7  23 o 28.184  2.5456 7732.79    1370.61   7732.79    1370.61   0.0000     0.0000    28.184  2.5456 ?       ?      0.000000       2.545552  
1 1 1 -16 -7  24 o 74.047  2.7805 53017.91   3968.98   53017.91   3968.98   0.0000     0.0000    74.047  2.7805 ?       ?      0.000000       2.780456  
1 1 1 -16 -7  25 o 87.105  2.9912 73350.09   5024.37   73350.09   5024.37   0.0000     0.0000    87.105  2.9912 ?       ?      0.000000       2.991244  
1 1 1 -16 -7  26 o 24.356  2.6434 5795.35    1223.44   5795.35    1223.44   0.0000     0.0000    24.356  2.6434 ?       ?      0.000000       2.643441  
1 1 1 -16 -7  27 o 24.762  2.6241 5987.29    1235.82   5987.29    1235.82   0.0000     0.0000    24.762  2.6241 ?       ?      0.000000       2.624146  
1 1 1 -16 -7  28 o 25.519  2.3344 6341.01    1137.73   6341.01    1137.73   0.0000     0.0000    25.519  2.3344 ?       ?      0.000000       2.334371  
1 1 1 -16 -7  29 o 12.080  4.2115 1248.91    1206.34   1248.91    1206.34   0.0000     0.0000    12.080  4.2115 ?       ?      0.000000       4.211515  
1 1 1 -16 -6  1  o 62.457  3.7145 37800.33   4460.09   37800.33   4460.09   0.0000     0.0000    62.457  3.7145 ?       ?      0.000000       3.714483  
1 1 1 -16 -6  2  o 40.737  2.4092 16080.21   1886.87   16080.21   1886.87   0.0000     0.0000    40.737  2.4092 ?       ?      0.000000       2.409178  
1 1 1 -16 -6  3  o 98.284  3.2328 93376.83   6127.67   93376.83   6127.67   0.0000     0.0000    98.284  3.2328 ?       ?      0.000000       3.232751  
1 1 1 -16 -6  4  o 50.882  2.5105 25060.51   2459.35   25060.51   2459.35   0.0000     0.0000    50.882  2.5105 ?       ?      0.000000       2.510538  
1 1 1 -16 -6  5  o 60.126  2.6197 34974.61   3034.63   34974.61   3034.63   0.0000     0.0000    60.126  2.6197 ?       ?      0.000000       2.619723  
1 1 1 -16 -6  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 -6  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 -6  8  o 119.716 3.6275 138515.80  8377.00   138515.80  8377.00   0.0000     0.0000    119.716 3.6275 ?       ?      0.000000       3.627519  
1 1 1 -16 -6  9  o 27.647  2.3015 7431.55    1217.66   7431.55    1217.66   0.0000     0.0000    27.647  2.3015 ?       ?      0.000000       2.301489  
1 1 1 -16 -6  10 o 41.923  3.3492 17079.13   2689.03   17079.13   2689.03   0.0000     0.0000    41.923  3.3492 ?       ?      0.000000       3.349176  
1 1 1 -16 -6  11 o 31.967  2.3053 9918.49    1413.60   9918.49    1413.60   0.0000     0.0000    31.967  2.3053 ?       ?      0.000000       2.305295  
1 1 1 -16 -6  12 o 75.497  2.8011 55112.66   4076.94   55112.66   4076.94   0.0000     0.0000    75.497  2.8011 ?       ?      0.000000       2.801117  
1 1 1 -16 -6  13 o 42.008  3.3648 17148.72   2706.91   17148.72   2706.91   0.0000     0.0000    42.008  3.3648 ?       ?      0.000000       3.364809  
1 1 1 -16 -6  14 o 41.006  2.3561 16289.97   1857.97   16289.97   1857.97   0.0000     0.0000    41.006  2.3561 ?       ?      0.000000       2.356114  
1 1 1 -16 -6  15 o 36.212  2.3324 12714.58   1622.44   12714.58   1622.44   0.0000     0.0000    36.212  2.3324 ?       ?      0.000000       2.332394  
1 1 1 -16 -6  16 o 63.323  2.3513 38772.56   2870.44   38772.56   2870.44   0.0000     0.0000    63.323  2.3513 ?       ?      0.000000       2.351312  
1 1 1 -16 -6  17 o 67.045  2.6625 43473.12   3440.46   43473.12   3440.46   0.0000     0.0000    67.045  2.6625 ?       ?      0.000000       2.662454  
1 1 1 -16 -6  18 o 30.255  2.3255 8890.88    1348.32   8890.88    1348.32   0.0000     0.0000    30.255  2.3255 ?       ?      0.000000       2.325487  
1 1 1 -16 -6  19 o 45.186  2.4061 19771.35   2092.11   19771.35   2092.11   0.0000     0.0000    45.186  2.4061 ?       ?      0.000000       2.406141  
1 1 1 -16 -6  20 o 38.945  2.4350 14702.62   1822.23   14702.62   1822.23   0.0000     0.0000    38.945  2.4350 ?       ?      0.000000       2.435023  
1 1 1 -16 -6  21 o 37.167  2.4492 13396.78   1748.17   13396.78   1748.17   0.0000     0.0000    37.167  2.4492 ?       ?      0.000000       2.449184  
1 1 1 -16 -6  22 o 29.046  2.5123 8207.60    1395.42   8207.60    1395.42   0.0000     0.0000    29.046  2.5123 ?       ?      0.000000       2.512303  
1 1 1 -16 -6  23 o 42.238  2.4421 17284.17   1983.52   17284.17   1983.52   0.0000     0.0000    42.238  2.4421 ?       ?      0.000000       2.442101  
1 1 1 -16 -6  24 o 20.622  2.6500 4174.29    1031.05   4174.29    1031.05   0.0000     0.0000    20.622  2.6500 ?       ?      0.000000       2.650049  
1 1 1 -16 -6  25 o 25.916  2.5856 6549.88    1276.83   6549.88    1276.83   0.0000     0.0000    25.916  2.5856 ?       ?      0.000000       2.585637  
1 1 1 -16 -6  26 o 17.263  4.3357 2990.54    1443.32   2990.54    1443.32   0.0000     0.0000    17.263  4.3357 ?       ?      0.000000       4.335740  
1 1 1 -16 -6  27 o 52.148  2.4954 26319.17   2505.77   26319.17   2505.77   0.0000     0.0000    52.148  2.4954 ?       ?      0.000000       2.495365  
1 1 1 -16 -6  28 o 13.781  3.4317 1906.48    909.811   1906.48    909.811   0.0000     0.0000    13.781  3.4317 ?       ?      0.000000       3.431670  
1 1 1 -16 -6  29 o 17.429  2.9823 3015.98    967.742   3015.98    967.742   0.0000     0.0000    17.429  2.9823 ?       ?      0.000000       2.982334  
1 1 1 -16 -5  1  o 84.192  2.9521 68528.97   4792.46   63781.99   6784.94   73255.34   6770.21   81.157  4.3449 87.007  4.0402 -5.849258      5.933068  
1 1 1 -16 -5  2  o 124.576 3.7275 149988.59  8957.58   172086.91  12681.67  127985.80  12654.24  133.407 4.9308 114.986 5.7164 18.42068       7.549198  
1 1 1 -16 -5  3  o 152.484 6.1237 224877.59  17996.38  224877.59  17996.38  0.0000     0.0000    152.484 6.1237 ?       ?      0.000000       6.123734  
1 1 1 -16 -5  4  o 58.164  2.5886 32731.72   2900.47   32731.72   2900.47   0.0000     0.0000    58.164  2.5886 ?       ?      0.000000       2.588648  
1 1 1 -16 -5  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 -5  6  o 99.571  3.2360 95835.80   6214.36   95835.80   6214.36   0.0000     0.0000    99.571  3.2360 ?       ?      0.000000       3.236003  
1 1 1 -16 -5  7  o 33.423  2.3090 10838.40   1481.21   10838.40   1481.21   0.0000     0.0000    33.423  2.3090 ?       ?      0.000000       2.308951  
1 1 1 -16 -5  8  o 107.963 3.3939 112662.40  7067.53   112662.40  7067.53   0.0000     0.0000    107.963 3.3939 ?       ?      0.000000       3.393925  
1 1 1 -16 -5  9  o 94.075  3.0875 85548.82   5601.74   85548.82   5601.74   0.0000     0.0000    94.075  3.0875 ?       ?      0.000000       3.087510  
1 1 1 -16 -5  10 o 99.569  3.2263 95830.55   6195.68   95830.55   6195.68   0.0000     0.0000    99.569  3.2263 ?       ?      0.000000       3.226330  
1 1 1 -16 -5  11 o 74.135  2.7757 53144.00   3967.02   53144.00   3967.02   0.0000     0.0000    74.135  2.7757 ?       ?      0.000000       2.775743  
1 1 1 -16 -5  12 o 105.134 3.3320 106837.10  6756.69   106837.10  6756.69   0.0000     0.0000    105.134 3.3320 ?       ?      0.000000       3.332036  
1 1 1 -16 -5  13 o 28.293  2.3168 7781.20    1254.81   7781.20    1254.81   0.0000     0.0000    28.293  2.3168 ?       ?      0.000000       2.316818  
1 1 1 -16 -5  14 o 19.191  2.4349 3613.45    882.130   3613.45    882.130   0.0000     0.0000    19.191  2.4349 ?       ?      0.000000       2.434887  
1 1 1 -16 -5  15 o 79.136  2.7356 60544.12   4174.49   60544.12   4174.49   0.0000     0.0000    79.136  2.7356 ?       ?      0.000000       2.735584  
1 1 1 -16 -5  16 o 50.483  2.4468 24666.21   2378.39   24666.21   2378.39   0.0000     0.0000    50.483  2.4468 ?       ?      0.000000       2.446847  
1 1 1 -16 -5  17 o 98.023  3.1885 92879.17   6027.92   92879.17   6027.92   0.0000     0.0000    98.023  3.1885 ?       ?      0.000000       3.188499  
1 1 1 -16 -5  18 o 94.294  3.0879 85948.25   5615.55   85948.25   5615.55   0.0000     0.0000    94.294  3.0879 ?       ?      0.000000       3.087896  
1 1 1 -16 -5  19 o 15.499  2.3419 2371.77    679.107   2371.77    679.107   0.0000     0.0000    15.499  2.3419 ?       ?      0.000000       2.341891  
1 1 1 -16 -5  20 o 36.386  2.4101 12840.48   1684.00   12840.48   1684.00   0.0000     0.0000    36.386  2.4101 ?       ?      0.000000       2.410053  
1 1 1 -16 -5  21 o 37.715  2.4463 13792.88   1772.21   13792.88   1772.21   0.0000     0.0000    37.715  2.4463 ?       ?      0.000000       2.446347  
1 1 1 -16 -5  22 o 30.358  2.1716 8944.77    1264.78   8944.77    1264.78   0.0000     0.0000    30.358  2.1716 ?       ?      0.000000       2.171632  
1 1 1 -16 -5  23 o 24.484  2.6186 5854.89    1218.99   5854.89    1218.99   0.0000     0.0000    24.484  2.6186 ?       ?      0.000000       2.618610  
1 1 1 -16 -5  24 o 48.750  2.4683 23006.70   2316.19   23006.70   2316.19   0.0000     0.0000    48.750  2.4683 ?       ?      0.000000       2.468251  
1 1 1 -16 -5  25 o 94.518  3.1074 86357.45   5664.39   86357.45   5664.39   0.0000     0.0000    94.518  3.1074 ?       ?      0.000000       3.107413  
1 1 1 -16 -5  26 o 64.454  2.6275 40180.73   3263.72   40180.73   3263.72   0.0000     0.0000    64.454  2.6275 ?       ?      0.000000       2.627520  
1 1 1 -16 -5  27 o 51.362  2.4609 25532.04   2433.88   25532.04   2433.88   0.0000     0.0000    51.362  2.4609 ?       ?      0.000000       2.460873  
1 1 1 -16 -5  28 o 24.464  2.3617 5832.68    1101.91   5832.68    1101.91   0.0000     0.0000    24.464  2.3617 ?       ?      0.000000       2.361698  
1 1 1 -16 -5  29 o 40.836  2.4233 16159.18   1902.49   16159.18   1902.49   0.0000     0.0000    40.836  2.4233 ?       ?      0.000000       2.423280  
1 1 1 -16 -4  1  o 88.215  2.9522 75226.47   5022.33   73125.58   6923.09   77560.39   7296.96   86.925  4.1359 89.523  4.2326 -2.598320      5.917852  
1 1 1 -16 -4  2  o 55.377  3.5980 29736.41   3827.03   29736.41   3827.03   0.0000     0.0000    55.377  3.5980 ?       ?      0.000000       3.597991  
1 1 1 -16 -4  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 -4  4  o 125.386 3.9123 151957.80  9462.06   180455.30  13867.76  127135.00  12942.82  136.604 5.2666 114.595 5.8679 22.00912       7.884749  
1 1 1 -16 -4  5  o 82.570  2.9222 65915.70   4652.33   65915.70   4652.33   0.0000     0.0000    82.570  2.9222 ?       ?      0.000000       2.922154  
1 1 1 -16 -4  6  o 57.569  2.5375 32064.02   2814.18   32064.02   2814.18   0.0000     0.0000    57.569  2.5375 ?       ?      0.000000       2.537482  
1 1 1 -16 -4  7  o 102.429 3.2952 101414.20  6509.88   101414.20  6509.88   0.0000     0.0000    102.429 3.2952 ?       ?      0.000000       3.295219  
1 1 1 -16 -4  8  f 154.701 4.3736 231277.20  13053.39  231277.20  13053.39  0.0000     0.0000    154.701 4.3736 ?       ?      0.000000       4.373577  
1 1 1 -16 -4  9  o 144.948 4.1567 203039.50  11623.68  203039.50  11623.68  0.0000     0.0000    144.948 4.1567 ?       ?      0.000000       4.156718  
1 1 1 -16 -4  10 o 15.197  2.5808 2292.22    730.352   2292.22    730.352   0.0000     0.0000    15.197  2.5808 ?       ?      0.000000       2.580771  
1 1 1 -16 -4  11 o 54.866  2.4943 29127.31   2635.95   29127.31   2635.95   0.0000     0.0000    54.866  2.4943 ?       ?      0.000000       2.494267  
1 1 1 -16 -4  12 f 90.231  2.9963 78702.09   5213.93   78702.09   5213.93   0.0000     0.0000    90.231  2.9963 ?       ?      0.000000       2.996293  
1 1 1 -16 -4  13 o 121.703 3.6609 143151.59  8594.58   143151.59  8594.58   0.0000     0.0000    121.703 3.6609 ?       ?      0.000000       3.660895  
1 1 1 -16 -4  14 o 119.206 3.6816 137344.20  8465.31   137344.20  8465.31   0.0000     0.0000    119.206 3.6816 ?       ?      0.000000       3.681591  
1 1 1 -16 -4  15 o 62.004  2.5838 37187.00   3087.13   37187.00   3087.13   0.0000     0.0000    62.004  2.5838 ?       ?      0.000000       2.583799  
1 1 1 -16 -4  16 o 125.681 3.7391 152659.70  9065.40   152659.70  9065.40   0.0000     0.0000    125.681 3.7391 ?       ?      0.000000       3.739127  
1 1 1 -16 -4  17 o 53.695  2.4767 27898.97   2561.29   27898.97   2561.29   0.0000     0.0000    53.695  2.4767 ?       ?      0.000000       2.476669  
1 1 1 -16 -4  18 o 91.474  3.0210 80884.22   5329.50   80884.22   5329.50   0.0000     0.0000    91.474  3.0210 ?       ?      0.000000       3.021045  
1 1 1 -16 -4  19 o 28.939  2.3185 8138.37    1284.89   8138.37    1284.89   0.0000     0.0000    28.939  2.3185 ?       ?      0.000000       2.318465  
1 1 1 -16 -4  20 o 70.702  2.7150 48339.56   3700.20   48339.56   3700.20   0.0000     0.0000    70.702  2.7150 ?       ?      0.000000       2.715011  
1 1 1 -16 -4  21 o 34.688  2.4323 11675.67   1619.06   11675.67   1619.06   0.0000     0.0000    34.688  2.4323 ?       ?      0.000000       2.432304  
1 1 1 -16 -4  22 o 60.441  2.3635 35329.19   2753.51   35329.19   2753.51   0.0000     0.0000    60.441  2.3635 ?       ?      0.000000       2.363525  
1 1 1 -16 -4  23 o 66.467  2.6633 42727.36   3411.76   42727.36   3411.76   0.0000     0.0000    66.467  2.6633 ?       ?      0.000000       2.663328  
1 1 1 -16 -4  24 o 79.616  2.8604 61286.38   4390.83   61286.38   4390.83   0.0000     0.0000    79.616  2.8604 ?       ?      0.000000       2.860360  
1 1 1 -16 -4  25 o 63.929  2.6247 39530.10   3233.52   39530.10   3233.52   0.0000     0.0000    63.929  2.6247 ?       ?      0.000000       2.624656  
1 1 1 -16 -4  26 o 50.683  1.9640 24841.78   1918.76   24841.78   1918.76   0.0000     0.0000    50.683  1.9640 ?       ?      0.000000       1.964033  
1 1 1 -16 -4  27 f 27.349  2.5077 7282.91    1309.73   7282.91    1309.73   0.0000     0.0000    27.349  2.5077 ?       ?      0.000000       2.507703  
1 1 1 -16 -4  28 o 51.603  2.4779 25772.05   2462.15   25772.05   2462.15   0.0000     0.0000    51.603  2.4779 ?       ?      0.000000       2.477887  
1 1 1 -16 -4  29 o 55.909  2.5199 30244.67   2713.86   30244.67   2713.86   0.0000     0.0000    55.909  2.5199 ?       ?      0.000000       2.519945  
1 1 1 -16 -3  1  o 35.079  3.3955 11993.58   2271.55   11993.58   2271.55   0.0000     0.0000    35.079  3.3955 ?       ?      0.000000       3.395475  
1 1 1 -16 -3  2  o 85.784  4.2211 71230.02   6971.54   0.0000     0.0000    71230.02   6971.54   ?       ?      85.784  4.2211 0.000000       4.221124  
1 1 1 -16 -3  3  o 46.937  2.3908 21328.42   2160.02   24757.84   3052.27   17887.95   3057.19   50.538  3.1429 42.879  3.7289 7.659054       4.876750  
1 1 1 -16 -3  4  o 62.543  2.5899 37835.27   3121.44   39194.21   4408.19   36468.69   4420.58   63.609  3.6033 61.341  3.7496 2.267601       5.200252  
1 1 1 -16 -3  5  o 137.962 4.0027 183944.41  10653.43  184596.30  15054.54  183290.50  15077.93  138.149 5.6547 137.658 5.6839 0.4915314      8.017624  
1 1 1 -16 -3  6  o 69.252  2.4938 46368.67   3329.70   46368.67   3329.70   0.0000     0.0000    69.252  2.4938 ?       ?      0.000000       2.493759  
1 1 1 -16 -3  7  o 66.149  3.7508 42387.54   4771.90   42387.54   4771.90   0.0000     0.0000    66.149  3.7508 ?       ?      0.000000       3.750786  
1 1 1 -16 -3  8  o 12.004  2.6994 1447.03    610.571   1447.03    610.571   0.0000     0.0000    12.004  2.6994 ?       ?      0.000000       2.699405  
1 1 1 -16 -3  9  f 188.498 5.1251 343346.41  18639.64  343346.41  18639.64  0.0000     0.0000    188.498 5.1251 ?       ?      0.000000       5.125132  
1 1 1 -16 -3  10 f 89.070  3.0290 76695.34   5202.72   76695.34   5202.72   0.0000     0.0000    89.070  3.0290 ?       ?      0.000000       3.028999  
1 1 1 -16 -3  11 o 59.471  2.5540 34214.21   2926.46   34214.21   2926.46   0.0000     0.0000    59.471  2.5540 ?       ?      0.000000       2.554016  
1 1 1 -16 -3  12 o 142.727 4.2203 196875.00  11619.96  196875.00  11619.96  0.0000     0.0000    142.727 4.2203 ?       ?      0.000000       4.220331  
1 1 1 -16 -3  13 o 88.918  3.0220 76433.63   5181.86   76433.63   5181.86   0.0000     0.0000    88.918  3.0220 ?       ?      0.000000       3.022012  
1 1 1 -16 -3  14 o 81.593  2.8924 64365.33   4550.46   64365.33   4550.46   0.0000     0.0000    81.593  2.8924 ?       ?      0.000000       2.892409  
1 1 1 -16 -3  15 o 97.811  3.1828 92476.27   6004.16   92476.27   6004.16   0.0000     0.0000    97.811  3.1828 ?       ?      0.000000       3.182845  
1 1 1 -16 -3  16 o 116.407 3.5465 130967.20  7963.47   130967.20  7963.47   0.0000     0.0000    116.407 3.5465 ?       ?      0.000000       3.546498  
1 1 1 -16 -3  17 o 208.531 5.9790 420240.50  24053.54  420240.50  24053.54  0.0000     0.0000    208.531 5.9790 ?       ?      0.000000       5.978981  
1 1 1 -16 -3  18 o 160.123 4.7211 247791.09  14583.35  247791.09  14583.35  0.0000     0.0000    160.123 4.7211 ?       ?      0.000000       4.721149  
1 1 1 -16 -3  19 o 81.876  2.8898 64812.07   4562.17   64812.07   4562.17   0.0000     0.0000    81.876  2.8898 ?       ?      0.000000       2.889785  
1 1 1 -16 -3  20 o 49.762  2.4249 23967.75   2323.34   23967.75   2323.34   0.0000     0.0000    49.762  2.4249 ?       ?      0.000000       2.424905  
1 1 1 -16 -3  21 o 51.333  2.4797 25503.77   2450.95   25503.77   2450.95   0.0000     0.0000    51.333  2.4797 ?       ?      0.000000       2.479671  
1 1 1 -16 -3  22 o 107.598 3.3723 111900.70  6998.83   111900.70  6998.83   0.0000     0.0000    107.598 3.3723 ?       ?      0.000000       3.372322  
1 1 1 -16 -3  23 o 44.031  2.4374 18777.49   2064.52   18777.49   2064.52   0.0000     0.0000    44.031  2.4374 ?       ?      0.000000       2.437430  
1 1 1 -16 -3  24 o 100.685 3.2533 97989.21   6317.51   97989.21   6317.51   0.0000     0.0000    100.685 3.2533 ?       ?      0.000000       3.253299  
1 1 1 -16 -3  25 o 26.403  2.5213 6792.84    1270.03   6792.84    1270.03   0.0000     0.0000    26.403  2.5213 ?       ?      0.000000       2.521321  
1 1 1 -16 -3  26 o 73.824  2.7567 52698.94   3923.37   52698.94   3923.37   0.0000     0.0000    73.824  2.7567 ?       ?      0.000000       2.756734  
1 1 1 -16 -3  27 o 51.361  2.4779 25531.55   2450.59   25531.55   2450.59   0.0000     0.0000    51.361  2.4779 ?       ?      0.000000       2.477941  
1 1 1 -16 -3  28 o 52.501  2.4867 26675.70   2514.18   26675.70   2514.18   0.0000     0.0000    52.501  2.4867 ?       ?      0.000000       2.486749  
1 1 1 -16 -3  29 o 48.574  2.1226 22826.64   1986.34   22826.64   1986.34   0.0000     0.0000    48.574  2.1226 ?       ?      0.000000       2.122596  
1 1 1 -16 -2  1  o 114.807 3.5464 127395.20  7853.66   155801.70  11090.41  98820.81   11123.16  126.943 4.5311 101.001 5.7260 25.94183       7.301948  
1 1 1 -16 -2  2  f 140.249 4.0559 190089.91  10973.70  175753.80  15499.33  204499.59  15539.07  134.781 5.9695 145.422 5.5432 -10.64188      8.146254  
1 1 1 -16 -2  3  o 149.758 4.2620 216737.50  12313.87  221621.91  17398.62  211835.30  17430.29  151.380 5.9630 147.989 6.1120 3.391525       8.538954  
1 1 1 -16 -2  4  o 78.313  2.8393 59297.92   4287.05   63555.18   6052.53   55011.64   6073.13   81.036  3.8787 75.363  4.1893 5.673256       5.709168  
1 1 1 -16 -2  5  o 111.369 3.4948 119882.30  7507.12   108550.80  10773.93  130575.60  10466.11  105.895 5.2850 116.193 4.6737 -10.29779      7.055109  
1 1 1 -16 -2  6  o 68.207  2.6752 44991.14   3517.04   47147.14   4968.67   42826.13   4979.04   69.778  3.7004 66.483  3.8950 3.294945       5.372548  
1 1 1 -16 -2  7  o 67.436  3.1939 44010.00   4147.67   44010.00   4147.67   0.0000     0.0000    67.436  3.1939 ?       ?      0.000000       3.193901  
1 1 1 -16 -2  8  o 42.760  1.9640 17692.62   1617.49   17692.62   1617.49   0.0000     0.0000    42.760  1.9640 ?       ?      0.000000       1.963969  
1 1 1 -16 -2  9  o 55.504  3.5395 29868.30   3774.23   29868.30   3774.23   0.0000     0.0000    55.504  3.5395 ?       ?      0.000000       3.539509  
1 1 1 -16 -2  10 o 185.730 5.3538 333369.69  19183.15  333369.69  19183.15  0.0000     0.0000    185.730 5.3538 ?       ?      0.000000       5.353784  
1 1 1 -16 -2  11 o 131.035 3.9800 165948.59  10059.84  165948.59  10059.84  0.0000     0.0000    131.035 3.9800 ?       ?      0.000000       3.979958  
1 1 1 -16 -2  12 o 96.096  4.4657 89361.70   8264.82   89361.70   8264.82   0.0000     0.0000    96.096  4.4657 ?       ?      0.000000       4.465656  
1 1 1 -16 -2  13 o 42.569  1.9306 17533.83   1582.97   17533.83   1582.97   0.0000     0.0000    42.569  1.9306 ?       ?      0.000000       1.930552  
1 1 1 -16 -2  14 o 22.552  1.9078 4946.04    823.115   4946.04    823.115   0.0000     0.0000    22.552  1.9078 ?       ?      0.000000       1.907835  
1 1 1 -16 -2  15 o 54.321  2.1473 28536.81   2248.16   28536.81   2248.16   0.0000     0.0000    54.321  2.1473 ?       ?      0.000000       2.147285  
1 1 1 -16 -2  16 f 95.166  3.1119 87544.78   5711.54   87544.78   5711.54   0.0000     0.0000    95.166  3.1119 ?       ?      0.000000       3.111892  
1 1 1 -16 -2  17 o 90.479  4.3174 79228.40   7522.19   79228.40   7522.19   0.0000     0.0000    90.479  4.3174 ?       ?      0.000000       4.317407  
1 1 1 -16 -2  18 o 120.870 3.7441 141206.30  8729.19   141206.30  8729.19   0.0000     0.0000    120.870 3.7441 ?       ?      0.000000       3.744116  
1 1 1 -16 -2  19 o 159.631 4.7181 246271.09  14528.93  246271.09  14528.93  0.0000     0.0000    159.631 4.7181 ?       ?      0.000000       4.718061  
1 1 1 -16 -2  20 o 62.030  2.5733 37218.29   3075.95   37218.29   3075.95   0.0000     0.0000    62.030  2.5733 ?       ?      0.000000       2.573291  
1 1 1 -16 -2  21 o 121.342 3.6464 142303.50  8535.24   142303.50  8535.24   0.0000     0.0000    121.342 3.6464 ?       ?      0.000000       3.646425  
1 1 1 -16 -2  22 o 47.137  2.4483 21512.40   2221.07   21512.40   2221.07   0.0000     0.0000    47.137  2.4483 ?       ?      0.000000       2.448303  
1 1 1 -16 -2  23 o 111.343 3.5024 119827.40  7521.67   119827.40  7521.67   0.0000     0.0000    111.343 3.5024 ?       ?      0.000000       3.502365  
1 1 1 -16 -2  24 o 40.973  2.4194 16267.30   1905.94   16267.30   1905.94   0.0000     0.0000    40.973  2.4194 ?       ?      0.000000       2.419441  
1 1 1 -16 -2  25 o 34.732  2.3572 11701.86   1571.72   11701.86   1571.72   0.0000     0.0000    34.732  2.3572 ?       ?      0.000000       2.357210  
1 1 1 -16 -2  26 o 67.794  2.6679 44448.77   3486.19   44448.77   3486.19   0.0000     0.0000    67.794  2.6679 ?       ?      0.000000       2.667942  
1 1 1 -16 -2  27 o 96.214  3.1385 89482.73   5823.85   89482.73   5823.85   0.0000     0.0000    96.214  3.1385 ?       ?      0.000000       3.138510  
1 1 1 -16 -2  28 o 26.225  1.7668 6670.93    889.579   6670.93    889.579   0.0000     0.0000    26.225  1.7668 ?       ?      0.000000       1.766799  
1 1 1 -16 -2  29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 -1  1  o 176.655 4.8604 301563.09  16566.02  302669.59  23390.88  300449.59  23465.06  176.912 6.8593 176.260 6.9069 0.6528320      9.734232  
1 1 1 -16 -1  2  o 131.875 3.8785 168073.70  9867.08   157590.41  13928.65  178634.20  13979.81  127.626 5.6653 135.909 5.3367 -8.283363      7.783048  
1 1 1 -16 -1  3  o 76.522  4.0044 56696.50   5897.13   0.0000     0.0000    56696.50   5897.13   ?       ?      76.522  4.0044 0.000000       4.004428  
1 1 1 -16 -1  4  o 96.608  3.1700 90217.70   5906.19   97108.91   8333.32   83262.29   8372.04   100.191 4.3170 92.741  4.6897 7.450020       6.374135  
1 1 1 -16 -1  5  o 208.490 5.5827 420029.00  22457.77  427469.41  31741.07  412570.69  31779.13  210.258 7.8307 206.550 7.9819 3.707550       11.18168  
1 1 1 -16 -1  6  o 29.929  2.2671 8698.81    1300.63   8885.10    1841.62   8513.43    1837.12   30.164  3.2107 29.511  3.2787 0.6523914      4.588971  
1 1 1 -16 -1  7  o 139.002 4.0245 186725.50  10792.17  188879.91  15255.00  184566.80  15269.89  139.745 5.6643 138.135 5.7365 1.610413       8.061774  
1 1 1 -16 -1  8  o 89.901  3.0482 78131.30   5284.54   78131.30   5284.54   0.0000     0.0000    89.901  3.0482 ?       ?      0.000000       3.048199  
1 1 1 -16 -1  9  o 166.767 4.6339 268754.81  14909.48  268754.81  14909.48  0.0000     0.0000    166.767 4.6339 ?       ?      0.000000       4.633863  
1 1 1 -16 -1  10 o 91.253  3.0727 80498.83   5407.25   80498.83   5407.25   0.0000     0.0000    91.253  3.0727 ?       ?      0.000000       3.072683  
1 1 1 -16 -1  11 o 146.095 4.1781 206266.00  11776.12  206266.00  11776.12  0.0000     0.0000    146.095 4.1781 ?       ?      0.000000       4.178134  
1 1 1 -16 -1  12 o 90.746  3.0542 79606.32   5344.93   79606.32   5344.93   0.0000     0.0000    90.746  3.0542 ?       ?      0.000000       3.054243  
1 1 1 -16 -1  13 o 46.883  2.3971 21279.71   2163.18   21279.71   2163.18   0.0000     0.0000    46.883  2.3971 ?       ?      0.000000       2.397123  
1 1 1 -16 -1  14 o 147.522 4.2013 210312.91  11957.15  210312.91  11957.15  0.0000     0.0000    147.522 4.2013 ?       ?      0.000000       4.201297  
1 1 1 -16 -1  15 o 39.438  2.3186 15070.66   1758.16   15070.66   1758.16   0.0000     0.0000    39.438  2.3186 ?       ?      0.000000       2.318630  
1 1 1 -16 -1  16 o 122.783 3.7812 145709.00  8955.24   145709.00  8955.24   0.0000     0.0000    122.783 3.7812 ?       ?      0.000000       3.781186  
1 1 1 -16 -1  17 o 17.035  2.1035 2844.92    677.333   2844.92    677.333   0.0000     0.0000    17.035  2.1035 ?       ?      0.000000       2.103458  
1 1 1 -16 -1  18 o 28.514  1.8191 7882.66    996.485   7882.66    996.485   0.0000     0.0000    28.514  1.8191 ?       ?      0.000000       1.819103  
1 1 1 -16 -1  19 o 55.805  2.2228 30118.06   2390.75   30118.06   2390.75   0.0000     0.0000    55.805  2.2228 ?       ?      0.000000       2.222819  
1 1 1 -16 -1  20 o 39.973  2.3264 15481.18   1788.14   15481.18   1788.14   0.0000     0.0000    39.973  2.3264 ?       ?      0.000000       2.326400  
1 1 1 -16 -1  21 o 135.112 3.9274 176423.70  10236.80  176423.70  10236.80  0.0000     0.0000    135.112 3.9274 ?       ?      0.000000       3.927356  
1 1 1 -16 -1  22 o 20.167  2.7609 4000.59    1047.08   4000.59    1047.08   0.0000     0.0000    20.167  2.7609 ?       ?      0.000000       2.760877  
1 1 1 -16 -1  23 o 90.342  3.0090 78897.22   5242.54   78897.22   5242.54   0.0000     0.0000    90.342  3.0090 ?       ?      0.000000       3.009043  
1 1 1 -16 -1  24 o 49.617  2.1644 23817.04   2068.98   23817.04   2068.98   0.0000     0.0000    49.617  2.1644 ?       ?      0.000000       2.164422  
1 1 1 -16 -1  25 o 38.866  1.8038 14617.67   1350.20   14617.67   1350.20   0.0000     0.0000    38.866  1.8038 ?       ?      0.000000       1.803775  
1 1 1 -16 -1  26 o 61.371  2.3581 36422.75   2789.64   36422.75   2789.64   0.0000     0.0000    61.371  2.3581 ?       ?      0.000000       2.358097  
1 1 1 -16 -1  27 o 24.110  2.2772 5662.88    1047.73   5662.88    1047.73   0.0000     0.0000    24.110  2.2772 ?       ?      0.000000       2.277227  
1 1 1 -16 -1  28 o 19.600  2.3696 3763.74    878.766   3763.74    878.766   0.0000     0.0000    19.600  2.3696 ?       ?      0.000000       2.369618  
1 1 1 -16 -1  29 o 66.395  2.4177 42623.00   3094.90   42623.00   3094.90   0.0000     0.0000    66.395  2.4177 ?       ?      0.000000       2.417730  
1 1 1 -16 0   1  o 115.478 3.5356 128886.50  7875.61   118606.20  11102.96  139296.80  11172.97  110.707 5.2078 120.010 4.8307 -9.303818      7.103283  
1 1 1 -16 0   2  o 45.436  2.3823 19988.85   2083.09   21094.47   2931.58   18861.30   2960.51   46.625  3.2767 44.057  3.5085 2.567722       4.800646  
1 1 1 -16 0   3  o 221.249 5.8843 473009.19  25119.87  477037.69  35497.87  468968.41  35551.93  222.113 8.2901 220.221 8.3747 1.892426       11.78394  
1 1 1 -16 0   4  o 243.251 6.3938 571752.88  30010.21  555496.19  42410.01  588057.12  42471.74  239.675 9.1795 246.618 8.9323 -6.943436      12.80818  
1 1 1 -16 0   5  o 129.046 3.8147 160942.59  9496.39   164805.59  13407.12  157053.20  13452.84  130.534 5.3296 127.415 5.4800 3.118721       7.644271  
1 1 1 -16 0   6  o 126.625 3.7614 154961.20  9188.03   155971.41  12981.47  153947.00  13006.25  126.982 5.3053 126.152 5.3507 0.8301239      7.535012  
1 1 1 -16 0   7  o 180.236 4.9344 313911.41  17159.10  323334.31  24258.67  304476.19  24274.60  182.860 6.8817 177.431 7.0986 5.429001       9.886708  
1 1 1 -16 0   8  o 143.282 4.1146 198400.20  11373.69  192284.91  16076.14  204528.59  16093.51  140.991 5.9174 145.425 5.7416 -4.434219      8.245101  
1 1 1 -16 0   9  o 250.648 7.1042 607125.38  34353.55  607125.38  34353.55  0.0000     0.0000    250.648 7.1042 ?       ?      0.000000       7.104201  
1 1 1 -16 0   10 o 93.492  3.0251 84489.39   5454.79   84489.39   5454.79   0.0000     0.0000    93.492  3.0251 ?       ?      0.000000       3.025148  
1 1 1 -16 0   11 o 62.878  2.3354 38228.67   2830.94   38228.67   2830.94   0.0000     0.0000    62.878  2.3354 ?       ?      0.000000       2.335395  
1 1 1 -16 0   12 o 171.748 4.7413 285046.31  15710.97  285046.31  15710.97  0.0000     0.0000    171.748 4.7413 ?       ?      0.000000       4.741292  
1 1 1 -16 0   13 o 59.127  2.5397 33819.82   2893.20   33819.82   2893.20   0.0000     0.0000    59.127  2.5397 ?       ?      0.000000       2.539664  
1 1 1 -16 0   14 o 80.915  2.8762 63300.08   4487.36   63300.08   4487.36   0.0000     0.0000    80.915  2.8762 ?       ?      0.000000       2.876237  
1 1 1 -16 0   15 o 193.285 5.2256 361004.19  19487.71  361004.19  19487.71  0.0000     0.0000    193.285 5.2256 ?       ?      0.000000       5.225552  
1 1 1 -16 0   16 o 83.283  2.8168 67051.74   4523.87   67051.74   4523.87   0.0000     0.0000    83.283  2.8168 ?       ?      0.000000       2.816752  
1 1 1 -16 0   17 o 86.712  2.9705 72689.37   4967.10   72689.37   4967.10   0.0000     0.0000    86.712  2.9705 ?       ?      0.000000       2.970531  
1 1 1 -16 0   18 o 73.989  2.5979 52925.68   3706.35   52925.68   3706.35   0.0000     0.0000    73.989  2.5979 ?       ?      0.000000       2.597917  
1 1 1 -16 0   19 o 64.913  2.6060 40753.02   3260.23   40753.02   3260.23   0.0000     0.0000    64.913  2.6060 ?       ?      0.000000       2.605984  
1 1 1 -16 0   20 o 49.556  2.4097 23769.83   2299.26   23769.83   2299.26   0.0000     0.0000    49.556  2.4097 ?       ?      0.000000       2.409694  
1 1 1 -16 0   21 f 43.067  2.3454 17962.68   1943.32   17962.68   1943.32   0.0000     0.0000    43.067  2.3454 ?       ?      0.000000       2.345380  
1 1 1 -16 0   22 o 117.164 3.5576 132673.80  8040.33   132673.80  8040.33   0.0000     0.0000    117.164 3.5576 ?       ?      0.000000       3.557583  
1 1 1 -16 0   23 o 73.792  2.7683 52654.30   3938.02   52654.30   3938.02   0.0000     0.0000    73.792  2.7683 ?       ?      0.000000       2.768265  
1 1 1 -16 0   24 o 24.796  2.5528 5999.65    1204.96   5999.65    1204.96   0.0000     0.0000    24.796  2.5528 ?       ?      0.000000       2.552783  
1 1 1 -16 0   25 o 61.768  2.5881 36905.47   3080.47   36905.47   3080.47   0.0000     0.0000    61.768  2.5881 ?       ?      0.000000       2.588131  
1 1 1 -16 0   26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 0   27 o 27.161  2.2606 7172.91    1175.01   7172.91    1175.01   0.0000     0.0000    27.161  2.2606 ?       ?      0.000000       2.260558  
1 1 1 -16 0   28 o 26.765  2.2685 6966.88    1161.54   6966.88    1161.54   0.0000     0.0000    26.765  2.2685 ?       ?      0.000000       2.268527  
1 1 1 -16 0   29 o 29.502  2.2633 8453.84    1279.65   8453.84    1279.65   0.0000     0.0000    29.502  2.2633 ?       ?      0.000000       2.263273  
1 1 1 -16 1   1  o 21.390  2.2753 4467.76    925.485   5536.39    1296.29   3356.76    1321.74   23.771  2.8826 18.300  3.8615 5.470482       4.818729  
1 1 1 -16 1   2  o 93.935  3.0819 85294.27   5583.27   76568.06   7766.08   94629.58   8032.54   88.932  4.5368 98.905  4.2150 -9.972992      6.192662  
1 1 1 -16 1   3  o 126.002 3.7567 153440.30  9131.25   154898.41  12892.62  151972.70  12934.55  126.545 5.2872 125.339 5.3560 1.205780       7.525995  
1 1 1 -16 1   4  o 158.044 4.4429 241377.09  13547.00  245256.20  19130.48  237475.41  19186.35  159.249 6.2324 156.694 6.3535 2.555283       8.899995  
1 1 1 -16 1   5  o 165.585 4.6064 264956.91  14716.08  265358.19  20783.21  264553.50  20840.27  165.646 6.5095 165.393 6.5375 0.2528229      9.225651  
1 1 1 -16 1   6  o 38.569  2.3089 14415.79   1711.90   14296.94   2417.20   14535.39   2424.78   38.337  3.2968 38.660  3.2787 -0.3222694     4.649596  
1 1 1 -16 1   7  o 216.182 8.1555 451916.50  33987.77  451916.50  33987.77  0.0000     0.0000    216.182 8.1555 ?       ?      0.000000       8.155525  
1 1 1 -16 1   8  o 76.728  2.6804 56916.36   3965.67   50663.89   5331.72   64658.37   5932.92   72.334  3.8304 81.743  3.7684 -9.409355      5.373365  
1 1 1 -16 1   9  o 145.800 6.5454 205677.70  18382.97  205677.70  18382.97  0.0000     0.0000    145.800 6.5454 ?       ?      0.000000       6.545431  
1 1 1 -16 1   10 o 179.449 5.2281 311206.81  18098.88  311206.81  18098.88  0.0000     0.0000    179.449 5.2281 ?       ?      0.000000       5.228109  
1 1 1 -16 1   11 o 70.184  2.4950 47623.61   3376.34   47623.61   3376.34   0.0000     0.0000    70.184  2.4950 ?       ?      0.000000       2.495004  
1 1 1 -16 1   12 o 73.551  2.7627 52310.17   3917.20   52310.17   3917.20   0.0000     0.0000    73.551  2.7627 ?       ?      0.000000       2.762686  
1 1 1 -16 1   13 o 159.460 4.4652 245721.59  13737.16  245721.59  13737.16  0.0000     0.0000    159.460 4.4652 ?       ?      0.000000       4.465227  
1 1 1 -16 1   14 o 91.996  3.0719 81812.82   5449.94   81812.82   5449.94   0.0000     0.0000    91.996  3.0719 ?       ?      0.000000       3.071870  
1 1 1 -16 1   15 o 142.986 4.2637 197593.30  11760.36  197593.30  11760.36  0.0000     0.0000    142.986 4.2637 ?       ?      0.000000       4.263666  
1 1 1 -16 1   16 o 128.466 3.7916 159496.91  9396.54   159496.91  9396.54   0.0000     0.0000    128.466 3.7916 ?       ?      0.000000       3.791636  
1 1 1 -16 1   17 o 76.843  2.8006 57093.92   4149.10   57093.92   4149.10   0.0000     0.0000    76.843  2.8006 ?       ?      0.000000       2.800557  
1 1 1 -16 1   18 o 52.467  2.4441 26638.34   2469.63   26638.34   2469.63   0.0000     0.0000    52.467  2.4441 ?       ?      0.000000       2.444073  
1 1 1 -16 1   19 o 62.632  2.5765 37942.40   3109.73   37942.40   3109.73   0.0000     0.0000    62.632  2.5765 ?       ?      0.000000       2.576471  
1 1 1 -16 1   20 o 73.238  3.8931 51938.98   5486.53   51938.98   5486.53   0.0000     0.0000    73.238  3.8931 ?       ?      0.000000       3.893114  
1 1 1 -16 1   21 o 97.261  3.1600 91439.78   5927.67   91439.78   5927.67   0.0000     0.0000    97.261  3.1600 ?       ?      0.000000       3.160037  
1 1 1 -16 1   22 o 81.623  2.8806 64411.28   4533.66   64411.28   4533.66   0.0000     0.0000    81.623  2.8806 ?       ?      0.000000       2.880647  
1 1 1 -16 1   23 o 19.248  2.8285 3653.99    1020.06   3653.99    1020.06   0.0000     0.0000    19.248  2.8285 ?       ?      0.000000       2.828464  
1 1 1 -16 1   24 o 55.060  2.5157 29333.94   2667.90   29333.94   2667.90   0.0000     0.0000    55.060  2.5157 ?       ?      0.000000       2.515685  
1 1 1 -16 1   25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 1   26 o 36.452  1.8315 12863.09   1285.17   12863.09   1285.17   0.0000     0.0000    36.452  1.8315 ?       ?      0.000000       1.831468  
1 1 1 -16 1   27 f 24.220  2.2763 5714.37    1052.25   5714.37    1052.25   0.0000     0.0000    24.220  2.2763 ?       ?      0.000000       2.276342  
1 1 1 -16 1   28 o 64.469  2.5888 40198.06   3216.59   40198.06   3216.59   0.0000     0.0000    64.469  2.5888 ?       ?      0.000000       2.588793  
1 1 1 -16 2   1  o 159.729 4.4748 246552.09  13789.85  234473.20  19457.14  258742.50  19546.74  155.693 6.4853 163.577 6.1988 -7.883636      8.971321  
1 1 1 -16 2   2  o 140.838 4.0699 191690.20  11057.89  194608.30  15610.66  188751.50  15665.92  141.850 5.7102 139.691 5.8198 2.158829       8.153320  
1 1 1 -16 2   3  o 95.704  3.1556 88537.66   5824.28   92983.68   8221.59   84058.62   8252.05   98.034  4.3535 93.189  4.5995 4.845139       6.333113  
1 1 1 -16 2   4  o 253.808 6.6501 622456.38  32567.68  639434.00  46033.72  605443.38  46081.63  257.167 9.2842 250.219 9.5538 6.947800       13.32184  
1 1 1 -16 2   5  o 103.382 3.3211 103309.80  6622.08   112324.10  9366.64   94301.59   9363.45   107.760 4.5109 98.700  4.9279 9.059280       6.680729  
1 1 1 -16 2   6  o 113.822 3.5000 125217.30  7684.45   126016.00  10846.65  124412.40  10888.38  114.132 4.9327 113.400 4.9841 0.7321014      7.012299  
1 1 1 -16 2   7  o 241.836 6.3615 565120.88  29684.85  574796.81  41967.76  555433.31  41993.68  243.818 8.9280 239.665 9.0895 4.153687       12.74077  
1 1 1 -16 2   8  o 67.322  2.6570 43832.48   3447.65   46031.96   4875.03   41631.77   4876.39   68.947  3.6746 65.548  3.8694 3.399117       5.336189  
1 1 1 -16 2   9  o 177.562 5.6003 304742.41  19179.99  316400.09  27125.90  293087.09  27123.31  180.849 7.7850 174.032 8.0923 6.816971       11.22905  
1 1 1 -16 2   10 o 142.404 4.3021 195993.50  11817.62  195993.50  11817.62  0.0000     0.0000    142.404 4.3021 ?       ?      0.000000       4.302053  
1 1 1 -16 2   11 o 55.321  2.4985 29612.17   2662.47   29612.17   2662.47   0.0000     0.0000    55.321  2.4985 ?       ?      0.000000       2.498534  
1 1 1 -16 2   12 o 68.052  3.7800 44856.09   4948.27   44856.09   4948.27   0.0000     0.0000    68.052  3.7800 ?       ?      0.000000       3.779994  
1 1 1 -16 2   13 o 114.754 3.5156 127275.00  7781.84   127275.00  7781.84   0.0000     0.0000    114.754 3.5156 ?       ?      0.000000       3.515582  
1 1 1 -16 2   14 o 48.856  2.4105 23104.56   2267.35   23104.56   2267.35   0.0000     0.0000    48.856  2.4105 ?       ?      0.000000       2.410527  
1 1 1 -16 2   15 o 102.565 3.2949 101681.70  6517.80   101681.70  6517.80   0.0000     0.0000    102.565 3.2949 ?       ?      0.000000       3.294865  
1 1 1 -16 2   16 o 54.836  2.4794 29094.82   2618.91   29094.82   2618.91   0.0000     0.0000    54.836  2.4794 ?       ?      0.000000       2.479428  
1 1 1 -16 2   17 o 146.219 4.1695 206613.70  11761.77  206613.70  11761.77  0.0000     0.0000    146.219 4.1695 ?       ?      0.000000       4.169497  
1 1 1 -16 2   18 o 84.573  4.1612 69233.60   6775.58   69233.60   6775.58   0.0000     0.0000    84.573  4.1612 ?       ?      0.000000       4.161202  
1 1 1 -16 2   19 o 102.270 3.2584 101097.40  6427.33   101097.40  6427.33   0.0000     0.0000    102.270 3.2584 ?       ?      0.000000       3.258408  
1 1 1 -16 2   20 o 100.021 3.2124 96700.63   6196.98   96700.63   6196.98   0.0000     0.0000    100.021 3.2124 ?       ?      0.000000       3.212351  
1 1 1 -16 2   21 o 77.909  2.8115 58686.12   4223.21   58686.12   4223.21   0.0000     0.0000    77.909  2.8115 ?       ?      0.000000       2.811518  
1 1 1 -16 2   22 o 53.764  2.4532 27969.61   2540.42   27969.61   2540.42   0.0000     0.0000    53.764  2.4532 ?       ?      0.000000       2.453182  
1 1 1 -16 2   23 o 39.641  2.4150 15229.81   1840.03   15229.81   1840.03   0.0000     0.0000    39.641  2.4150 ?       ?      0.000000       2.415003  
1 1 1 -16 2   24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 2   25 o 25.856  2.2654 6504.74    1119.75   6504.74    1119.75   0.0000     0.0000    25.856  2.2654 ?       ?      0.000000       2.265384  
1 1 1 -16 2   26 o 50.204  2.4006 24393.19   2320.71   24393.19   2320.71   0.0000     0.0000    50.204  2.4006 ?       ?      0.000000       2.400557  
1 1 1 -16 2   27 o 22.533  2.2895 4953.31    982.484   4953.31    982.484   0.0000     0.0000    22.533  2.2895 ?       ?      0.000000       2.289520  
1 1 1 -16 2   28 o 40.577  2.3102 15949.92   1802.87   15949.92   1802.87   0.0000     0.0000    40.577  2.3102 ?       ?      0.000000       2.310237  
1 1 1 -16 3   1  o 75.793  3.9475 55620.99   5758.17   55620.99   5758.17   0.0000     0.0000    75.793  3.9475 ?       ?      0.000000       3.947506  
1 1 1 -16 3   2  o 68.529  2.4918 45407.01   3292.32   51597.88   5065.51   40879.03   4332.12   73.011  3.6037 64.973  3.4651 8.037781       4.999335  
1 1 1 -16 3   3  o 88.155  2.9347 75123.94   4989.20   74387.97   6861.69   75949.50   7267.37   87.677  4.0635 88.585  4.2605 -0.9081650     5.887602  
1 1 1 -16 3   4  o 219.070 5.8322 463736.41  24652.17  475125.59  34846.16  452324.69  34880.74  221.672 8.1537 216.272 8.3671 5.399826       11.68296  
1 1 1 -16 3   5  o 111.400 3.4995 119949.20  7519.31   112190.10  10779.68  127302.30  10493.89  107.664 5.1998 114.722 4.7468 -7.057777      7.040622  
1 1 1 -16 3   6  o 142.156 4.0940 195294.09  11227.62  201735.50  15853.95  188813.09  15902.67  144.429 5.6952 139.710 5.9074 4.718567       8.205591  
1 1 1 -16 3   7  o 177.056 5.1463 302961.81  17578.05  318820.50  23312.72  282065.19  26760.66  181.586 6.6591 170.719 8.1403 10.86664       10.51703  
1 1 1 -16 3   8  o 78.433  2.8357 59478.77   4288.17   61536.21   6062.73   57419.07   6066.06   79.732  3.9497 77.004  4.0938 2.727760       5.688482  
1 1 1 -16 3   9  o 214.749 5.7255 445626.31  23723.96  456666.59  33550.76  434586.09  33550.75  217.323 8.0078 211.989 8.2107 5.334091       11.46910  
1 1 1 -16 3   10 o 85.716  2.9606 71029.42   4893.44   70339.87   6922.69   71718.04   6918.03   85.245  4.2182 86.080  4.1739 -0.8352356     5.934208  
1 1 1 -16 3   11 o 205.850 5.5242 409463.19  21941.04  409463.19  21941.04  0.0000     0.0000    205.850 5.5242 ?       ?      0.000000       5.524195  
1 1 1 -16 3   12 o 140.935 4.2478 191969.41  11548.27  191969.41  11548.27  0.0000     0.0000    140.935 4.2478 ?       ?      0.000000       4.247802  
1 1 1 -16 3   13 o 298.494 7.7107 860914.38  44411.21  860914.38  44411.21  0.0000     0.0000    298.494 7.7107 ?       ?      0.000000       7.710658  
1 1 1 -16 3   14 o 160.045 4.4771 247527.59  13824.30  247527.59  13824.30  0.0000     0.0000    160.045 4.4771 ?       ?      0.000000       4.477116  
1 1 1 -16 3   15 o 94.231  3.1119 85834.35   5655.22   85834.35   5655.22   0.0000     0.0000    94.231  3.1119 ?       ?      0.000000       3.111873  
1 1 1 -16 3   16 f 119.964 3.7069 139097.50  8577.70   139097.50  8577.70   0.0000     0.0000    119.964 3.7069 ?       ?      0.000000       3.706893  
1 1 1 -16 3   17 o 135.913 4.1211 178533.30  10804.53  178533.30  10804.53  0.0000     0.0000    135.913 4.1211 ?       ?      0.000000       4.121147  
1 1 1 -16 3   18 o 29.292  2.2729 8335.10    1275.69   8335.10    1275.69   0.0000     0.0000    29.292  2.2729 ?       ?      0.000000       2.272865  
1 1 1 -16 3   19 o 99.903  3.2133 96473.23   6191.40   96473.23   6191.40   0.0000     0.0000    99.903  3.2133 ?       ?      0.000000       3.213257  
1 1 1 -16 3   20 o 26.155  1.7760 6636.20    891.774   6636.20    891.774   0.0000     0.0000    26.155  1.7760 ?       ?      0.000000       1.776019  
1 1 1 -16 3   21 o 133.629 3.8907 172572.41  10029.96  172572.41  10029.96  0.0000     0.0000    133.629 3.8907 ?       ?      0.000000       3.890725  
1 1 1 -16 3   22 o 86.776  2.9580 72794.55   4949.88   72794.55   4949.88   0.0000     0.0000    86.776  2.9580 ?       ?      0.000000       2.958035  
1 1 1 -16 3   23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 3   24 o 77.022  2.7885 57358.43   4140.90   57358.43   4140.90   0.0000     0.0000    77.022  2.7885 ?       ?      0.000000       2.788486  
1 1 1 -16 3   25 o 74.078  2.7414 53060.15   3915.01   53060.15   3915.01   0.0000     0.0000    74.078  2.7414 ?       ?      0.000000       2.741360  
1 1 1 -16 3   26 o 126.719 3.7496 155190.30  9165.93   155190.30  9165.93   0.0000     0.0000    126.719 3.7496 ?       ?      0.000000       3.749578  
1 1 1 -16 3   27 o 46.849  2.3591 21246.70   2127.54   21246.70   2127.54   0.0000     0.0000    46.849  2.3591 ?       ?      0.000000       2.359132  
1 1 1 -16 3   28 o 39.579  2.3012 15177.10   1751.34   15177.10   1751.34   0.0000     0.0000    39.579  2.3012 ?       ?      0.000000       2.301208  
1 1 1 -16 4   1  o 34.552  2.2769 11577.72   1510.81   10442.16   2120.19   12749.16   2153.43   32.708  3.4064 36.203  3.1102 -3.495056      4.612657  
1 1 1 -16 4   2  o 97.572  3.1904 92027.34   6003.71   96184.47   8460.13   87809.92   8521.24   99.708  4.4044 95.248  4.6465 4.459869       6.402305  
1 1 1 -16 4   3  o 127.211 3.8917 156405.91  9549.57   147229.09  13962.38  164471.80  13090.05  123.340 5.8786 130.407 5.2082 -7.066582      7.853896  
1 1 1 -16 4   4  o 40.626  2.3321 15989.67   1822.02   17373.27   2571.75   14595.34   2581.71   42.298  3.1714 38.721  3.4899 3.577019       4.715595  
1 1 1 -16 4   5  o 116.548 3.6283 131288.80  8156.52   135738.20  11287.67  126426.80  11799.47  118.460 4.9449 114.299 5.3605 4.161331       7.292911  
1 1 1 -16 4   6  o 80.451  2.7453 62570.81   4259.10   62347.40   5762.29   62839.84   6323.27   80.268  3.7274 80.568  4.0772 -0.3001099     5.524268  
1 1 1 -16 4   7  o 77.102  2.8158 57479.16   4185.71   58544.91   5906.54   56404.01   5932.52   77.765  3.9458 76.322  4.0393 1.443748       5.646760  
1 1 1 -16 4   8  o 219.376 5.8337 465032.91  24692.97  466142.00  34912.70  463922.69  34929.57  219.560 8.2485 219.035 8.2724 0.5249329      11.68203  
1 1 1 -16 4   9  o 126.632 3.7595 154977.30  9183.69   151707.70  12988.84  158245.59  12986.55  125.229 5.3834 127.908 5.2686 -2.679588      7.532521  
1 1 1 -16 4   10 o 63.789  2.6035 39356.25   3200.45   35187.89   4528.50   43515.89   4523.75   60.240  3.9138 67.040  3.5063 -6.799923      5.254727  
1 1 1 -16 4   11 o 196.987 5.3188 374965.41  20215.52  374965.41  20215.52  0.0000     0.0000    196.987 5.3188 ?       ?      0.000000       5.318822  
1 1 1 -16 4   12 o 55.664  2.1704 29964.91   2328.72   29964.91   2328.72   0.0000     0.0000    55.664  2.1704 ?       ?      0.000000       2.170422  
1 1 1 -16 4   13 o 195.458 5.2821 369167.69  19920.02  369167.69  19920.02  0.0000     0.0000    195.458 5.2821 ?       ?      0.000000       5.282078  
1 1 1 -16 4   14 o 180.708 8.0758 315951.69  28112.27  315951.69  28112.27  0.0000     0.0000    180.708 8.0758 ?       ?      0.000000       8.075838  
1 1 1 -16 4   15 f 153.513 4.3315 227737.30  12828.70  227737.30  12828.70  0.0000     0.0000    153.513 4.3315 ?       ?      0.000000       4.331546  
1 1 1 -16 4   16 o 42.294  3.3305 17379.66   2698.38   17379.66   2698.38   0.0000     0.0000    42.294  3.3305 ?       ?      0.000000       3.330518  
1 1 1 -16 4   17 o 143.403 4.1105 198733.59  11371.99  198733.59  11371.99  0.0000     0.0000    143.403 4.1105 ?       ?      0.000000       4.110528  
1 1 1 -16 4   18 o 84.335  2.9280 68760.57   4761.57   68760.57   4761.57   0.0000     0.0000    84.335  2.9280 ?       ?      0.000000       2.928005  
1 1 1 -16 4   19 f 50.134  2.4176 24325.70   2333.76   24325.70   2333.76   0.0000     0.0000    50.134  2.4176 ?       ?      0.000000       2.417579  
1 1 1 -16 4   20 o 60.562  2.5441 35478.54   2968.93   35478.54   2968.93   0.0000     0.0000    60.562  2.5441 ?       ?      0.000000       2.544123  
1 1 1 -16 4   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 4   22 o 40.411  2.2923 15819.84   1781.66   15819.84   1781.66   0.0000     0.0000    40.411  2.2923 ?       ?      0.000000       2.292326  
1 1 1 -16 4   23 o 62.282  2.5650 37519.51   3078.56   37519.51   3078.56   0.0000     0.0000    62.282  2.5650 ?       ?      0.000000       2.565005  
1 1 1 -16 4   24 o 44.045  2.3497 18785.53   1991.45   18785.53   1991.45   0.0000     0.0000    44.045  2.3497 ?       ?      0.000000       2.349735  
1 1 1 -16 4   25 o 106.782 3.3405 110209.40  6880.24   110209.40  6880.24   0.0000     0.0000    106.782 3.3405 ?       ?      0.000000       3.340498  
1 1 1 -16 4   26 o 115.159 3.5105 128172.80  7798.01   128172.80  7798.01   0.0000     0.0000    115.159 3.5105 ?       ?      0.000000       3.510467  
1 1 1 -16 4   27 o 61.485  2.5439 36566.52   3014.18   36566.52   3014.18   0.0000     0.0000    61.485  2.5439 ?       ?      0.000000       2.543944  
1 1 1 -16 5   1  o 110.032 3.4334 117020.70  7286.99   124002.70  10272.81  109949.50  10338.23  113.225 4.7083 106.589 5.0366 6.635529       6.894593  
1 1 1 -16 5   2  o 61.805  2.5838 36949.37   3077.16   40516.77   4329.01   33305.98   4374.87   64.683  3.4783 58.601  3.8877 6.081699       5.216575  
1 1 1 -16 5   3  o 42.701  1.8219 17638.38   1498.93   16496.53   2684.24   18155.79   1806.89   41.192  3.4046 43.308  2.1673 -2.115150      4.035901  
1 1 1 -16 5   4  o 90.025  3.0482 78346.71   5291.88   74248.82   7473.14   82468.19   7494.60   87.577  4.4330 92.319  4.2148 -4.742195      6.116857  
1 1 1 -16 5   5  o 169.112 4.6876 276365.31  15294.42  282909.19  21620.19  269810.00  21638.97  171.043 6.5574 167.024 6.7223 4.019226       9.390866  
1 1 1 -16 5   6  o 91.333  3.0067 80635.48   5296.12   82629.62   7636.03   78787.06   7351.73   92.406  4.2907 90.230  4.2308 2.176094       6.025722  
1 1 1 -16 5   7  o 43.024  1.9211 17910.00   1592.24   16689.51   1931.07   20501.91   2814.11   41.504  2.4197 45.968  3.1898 -4.464314      4.003725  
1 1 1 -16 5   8  o 146.571 4.6402 207650.59  13117.93  207714.91  18552.13  207586.30  18550.99  146.520 6.5732 146.475 6.5748 0.4553223E-01  9.297018  
1 1 1 -16 5   9  o 19.720  1.7384 3784.30    655.290   3951.74    784.919   3399.19    1190.40   20.126  2.0480 18.462  3.4660 1.663870       4.025830  
1 1 1 -16 5   10 o 194.773 5.6228 366623.59  21127.81  353125.19  32428.26  376579.59  27850.04  191.031 8.8138 197.347 7.3201 -6.316238      11.45720  
1 1 1 -16 5   11 o 216.862 8.1806 454763.09  34199.33  454763.09  34199.33  0.0000     0.0000    216.862 8.1806 ?       ?      0.000000       8.180564  
1 1 1 -16 5   12 o 69.058  2.6955 46119.83   3587.90   46119.83   3587.90   0.0000     0.0000    69.058  2.6955 ?       ?      0.000000       2.695458  
1 1 1 -16 5   13 o 175.484 5.1306 297610.00  17368.88  297610.00  17368.88  0.0000     0.0000    175.484 5.1306 ?       ?      0.000000       5.130624  
1 1 1 -16 5   14 o 145.919 4.1705 205768.70  11740.33  205768.70  11740.33  0.0000     0.0000    145.919 4.1705 ?       ?      0.000000       4.170457  
1 1 1 -16 5   15 o 285.165 7.3876 785749.88  40650.07  785749.88  40650.07  0.0000     0.0000    285.165 7.3876 ?       ?      0.000000       7.387557  
1 1 1 -16 5   16 f 96.071  3.1207 89215.19   5782.17   89215.19   5782.17   0.0000     0.0000    96.071  3.1207 ?       ?      0.000000       3.120666  
1 1 1 -16 5   17 o 94.012  4.4092 85529.63   7982.79   85529.63   7982.79   0.0000     0.0000    94.012  4.4092 ?       ?      0.000000       4.409153  
1 1 1 -16 5   18 o 142.252 4.0865 195557.91  11214.65  195557.91  11214.65  0.0000     0.0000    142.252 4.0865 ?       ?      0.000000       4.086464  
1 1 1 -16 5   19 o 58.600  3.5906 33282.84   4043.93   33282.84   4043.93   0.0000     0.0000    58.600  3.5906 ?       ?      0.000000       3.590600  
1 1 1 -16 5   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 5   21 o 54.441  3.5105 28737.78   3671.18   28737.78   3671.18   0.0000     0.0000    54.441  3.5105 ?       ?      0.000000       3.510516  
1 1 1 -16 5   22 o 85.930  2.9444 71383.88   4879.03   71383.88   4879.03   0.0000     0.0000    85.930  2.9444 ?       ?      0.000000       2.944426  
1 1 1 -16 5   23 o 66.328  2.6192 42547.20   3348.41   42547.20   3348.41   0.0000     0.0000    66.328  2.6192 ?       ?      0.000000       2.619182  
1 1 1 -16 5   24 o 43.269  2.3315 18130.43   1941.02   18130.43   1941.02   0.0000     0.0000    43.269  2.3315 ?       ?      0.000000       2.331488  
1 1 1 -16 5   25 o 65.323  2.6061 41268.63   3281.08   41268.63   3281.08   0.0000     0.0000    65.323  2.6061 ?       ?      0.000000       2.606125  
1 1 1 -16 5   26 o 81.800  2.8765 64691.45   4537.01   64691.45   4537.01   0.0000     0.0000    81.800  2.8765 ?       ?      0.000000       2.876480  
1 1 1 -16 5   27 o 83.754  2.9042 67816.63   4690.41   67816.63   4690.41   0.0000     0.0000    83.754  2.9042 ?       ?      0.000000       2.904235  
1 1 1 -16 6   1  o 107.915 3.3925 112561.30  7061.38   120643.80  9962.80   104402.10  10009.96  111.681 4.6293 103.861 5.0053 7.820541       6.817888  
1 1 1 -16 6   2  o 33.553  2.2685 10920.68   1461.29   10076.91   2053.84   11785.70   2079.53   32.129  3.3597 34.796  3.1280 -2.666668      4.590363  
1 1 1 -16 6   3  o 148.036 4.2232 211781.91  12061.22  212055.91  17029.29  211506.09  17085.13  148.072 5.9674 147.878 5.9949 0.1935120      8.458667  
1 1 1 -16 6   4  o 154.972 4.6124 232108.70  13788.93  230088.30  20686.97  233723.91  18497.24  154.207 6.9644 155.457 6.1735 -1.249435      9.306734  
1 1 1 -16 6   5  o 40.764  2.3312 16097.64   1827.54   17047.47   2583.10   15145.70   2585.96   41.894  3.2173 39.456  3.4277 2.438229       4.701119  
1 1 1 -16 6   6  o 26.753  2.2518 6960.14    1152.61   6731.95    1628.37   7189.26    1631.71   26.198  3.2909 27.101  3.1780 -0.9021015     4.574904  
1 1 1 -16 6   7  o 202.183 5.4381 395004.31  21214.25  400832.50  29986.34  389164.31  30016.63  203.599 7.6399 200.605 7.7627 2.994232       10.89162  
1 1 1 -16 6   8  o 71.833  3.8663 49969.35   5343.78   49969.35   5343.78   0.0000     0.0000    71.833  3.8663 ?       ?      0.000000       3.866325  
1 1 1 -16 6   9  o 85.253  2.9532 70265.77   4854.88   68371.65   6867.01   72158.60   6864.66   84.040  4.2448 86.347  4.1286 -2.307442      5.921476  
1 1 1 -16 6   10 o 199.552 5.3739 384793.09  20691.09  374283.50  29268.79  395292.50  29254.46  196.728 7.7188 202.190 7.5051 -5.462265      10.76602  
1 1 1 -16 6   11 o 132.041 3.8744 168495.91  9868.99   163296.80  13965.47  173682.20  13948.26  129.924 5.5789 134.006 5.4008 -4.082489      7.764832  
1 1 1 -16 6   12 o 216.852 5.7793 454394.69  24181.13  454394.69  24181.13  0.0000     0.0000    216.852 5.7793 ?       ?      0.000000       5.779253  
1 1 1 -16 6   13 o 71.491  2.7333 49424.52   3766.75   49424.52   3766.75   0.0000     0.0000    71.491  2.7333 ?       ?      0.000000       2.733275  
1 1 1 -16 6   14 o 105.584 3.3377 107753.60  6797.19   107753.60  6797.19   0.0000     0.0000    105.584 3.3377 ?       ?      0.000000       3.337696  
1 1 1 -16 6   15 o 201.409 5.4150 391985.50  21043.27  391985.50  21043.27  0.0000     0.0000    201.409 5.4150 ?       ?      0.000000       5.415013  
1 1 1 -16 6   16 o 92.180  3.0719 82139.37   5460.96   82139.37   5460.96   0.0000     0.0000    92.180  3.0719 ?       ?      0.000000       3.071932  
1 1 1 -16 6   17 o 110.355 3.4233 117707.00  7286.90   117707.00  7286.90   0.0000     0.0000    110.355 3.4233 ?       ?      0.000000       3.423311  
1 1 1 -16 6   18 o 60.824  2.5483 35785.57   2986.69   35785.57   2986.69   0.0000     0.0000    60.824  2.5483 ?       ?      0.000000       2.548301  
1 1 1 -16 6   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 6   20 f 20.402  2.2452 4068.10    870.023   4068.10    870.023   0.0000     0.0000    20.402  2.2452 ?       ?      0.000000       2.245164  
1 1 1 -16 6   21 o 50.207  2.3999 24396.37   2320.19   24396.37   2320.19   0.0000     0.0000    50.207  2.3999 ?       ?      0.000000       2.399859  
1 1 1 -16 6   22 o 18.415  2.2817 3324.79    794.126   3324.79    794.126   0.0000     0.0000    18.415  2.2817 ?       ?      0.000000       2.281744  
1 1 1 -16 6   23 o 21.604  2.2468 4555.37    923.696   4555.37    923.696   0.0000     0.0000    21.604  2.2468 ?       ?      0.000000       2.246759  
1 1 1 -16 6   24 o 107.505 3.3577 111707.30  6962.53   111707.30  6962.53   0.0000     0.0000    107.505 3.3577 ?       ?      0.000000       3.357694  
1 1 1 -16 6   25 f 51.097  2.4139 25266.94   2375.23   25266.94   2375.23   0.0000     0.0000    51.097  2.4139 ?       ?      0.000000       2.413861  
1 1 1 -16 6   26 o 63.026  2.5685 38420.35   3119.72   38420.35   3119.72   0.0000     0.0000    63.026  2.5685 ?       ?      0.000000       2.568481  
1 1 1 -16 6   27 o 20.133  2.3355 3966.65    891.259   3966.65    891.259   0.0000     0.0000    20.133  2.3355 ?       ?      0.000000       2.335546  
1 1 1 -16 7   1  o 165.099 4.8346 263428.81  15398.02  282543.50  20542.76  238918.70  23262.06  170.944 6.2331 157.111 7.6901 13.83354       9.898966  
1 1 1 -16 7   2  o 22.363  1.5259 4851.47    655.069   5232.85    757.095   3715.57    1306.58   23.217  1.7003 19.300  3.6389 3.916862       4.016543  
1 1 1 -16 7   3  o 74.302  2.7707 53382.86   3968.74   46935.71   5590.21   59934.54   5635.35   69.594  4.1786 78.696  3.7185 -9.102539      5.593571  
1 1 1 -16 7   4  o 129.942 3.8359 163184.80  9615.40   157459.30  13579.99  168941.30  13616.54  127.578 5.5249 132.164 5.3459 -4.585464      7.687850  
1 1 1 -16 7   5  o 115.655 3.5430 129282.20  7904.11   127816.90  11172.76  130750.40  11183.44  114.941 5.0456 116.258 4.9927 -1.316307      7.098276  
1 1 1 -16 7   6  o 84.325  2.8336 68739.16   4608.00   69648.39   6290.79   67686.52   6768.82   84.842  3.8495 83.619  4.2051 1.223083       5.700981  
1 1 1 -16 7   7  o 243.075 9.0562 571323.38  42438.20  0.0000     0.0000    571323.38  42438.20  ?       ?      243.075 9.0562 0.000000       9.056227  
1 1 1 -16 7   8  o 274.015 12.190 726450.88  64346.12  726450.88  64346.12  0.0000     0.0000    274.015 12.190 ?       ?      0.000000       12.19010  
1 1 1 -16 7   9  o 265.198 6.9140 679569.38  35379.79  675297.50  50031.43  683842.31  50037.73  264.270 9.8202 265.941 9.7593 -1.671234      13.84489  
1 1 1 -16 7   10 o 121.509 3.6527 142696.00  8561.72   146997.09  12116.75  138407.20  12099.46  123.277 5.1005 119.608 5.2509 3.669014       7.320323  
1 1 1 -16 7   11 o 217.332 5.7856 456407.69  24261.26  456143.59  34321.75  456671.50  34299.48  217.191 8.1974 217.317 8.1873 -0.1261902     11.58576  
1 1 1 -16 7   12 o 202.471 5.8289 396172.81  22768.00  396172.81  22768.00  0.0000     0.0000    202.471 5.8289 ?       ?      0.000000       5.828877  
1 1 1 -16 7   13 o 106.724 3.3666 110092.60  6930.17   110092.60  6930.17   0.0000     0.0000    106.724 3.3666 ?       ?      0.000000       3.366623  
1 1 1 -16 7   14 o 184.154 7.1206 327951.09  25276.07  327951.09  25276.07  0.0000     0.0000    184.154 7.1206 ?       ?      0.000000       7.120637  
1 1 1 -16 7   15 o 93.469  4.4024 84546.43   7924.30   84546.43   7924.30   0.0000     0.0000    93.469  4.4024 ?       ?      0.000000       4.402373  
1 1 1 -16 7   16 o 96.886  3.1641 90737.82   5912.41   90737.82   5912.41   0.0000     0.0000    96.886  3.1641 ?       ?      0.000000       3.164135  
1 1 1 -16 7   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 7   18 f 69.013  2.6729 46058.47   3555.72   46058.47   3555.72   0.0000     0.0000    69.013  2.6729 ?       ?      0.000000       2.672945  
1 1 1 -16 7   19 o 21.850  2.2383 4658.19    931.136   4658.19    931.136   0.0000     0.0000    21.850  2.2383 ?       ?      0.000000       2.238294  
1 1 1 -16 7   20 o 22.567  2.2290 4965.43    958.774   4965.43    958.774   0.0000     0.0000    22.567  2.2290 ?       ?      0.000000       2.229050  
1 1 1 -16 7   21 o 61.561  2.5563 36657.50   3032.47   36657.50   3032.47   0.0000     0.0000    61.561  2.5563 ?       ?      0.000000       2.556257  
1 1 1 -16 7   22 o 31.848  2.2348 9842.32    1365.81   9842.32    1365.81   0.0000     0.0000    31.848  2.2348 ?       ?      0.000000       2.234833  
1 1 1 -16 7   23 o 44.740  2.3416 19381.19   2016.12   19381.19   2016.12   0.0000     0.0000    44.740  2.3416 ?       ?      0.000000       2.341559  
1 1 1 -16 7   24 o 41.597  2.3164 16759.85   1853.47   16759.85   1853.47   0.0000     0.0000    41.597  2.3164 ?       ?      0.000000       2.316390  
1 1 1 -16 7   25 o 16.166  2.4444 2580.54    739.332   2580.54    739.332   0.0000     0.0000    16.166  2.4444 ?       ?      0.000000       2.444386  
1 1 1 -16 7   26 o 57.527  2.4960 32015.54   2766.33   32015.54   2766.33   0.0000     0.0000    57.527  2.4960 ?       ?      0.000000       2.495958  
1 1 1 -16 8   1  o 149.043 4.2516 214672.00  12224.87  226874.30  17282.71  202453.09  17294.47  153.171 5.8534 144.665 6.2048 8.505859       8.530006  
1 1 1 -16 8   2  o 88.784  3.0267 76203.86   5182.11   72100.64   7312.49   80343.47   7344.83   86.299  4.4022 91.121  4.1850 -4.821938      6.073991  
1 1 1 -16 8   3  o 55.275  2.4925 29561.85   2653.85   31193.60   3737.40   27902.37   3769.02   56.734  3.4271 53.630  3.6610 3.103394       5.014778  
1 1 1 -16 8   4  o 53.817  2.0873 28009.00   2165.23   28502.83   2701.66   27122.21   3620.36   54.269  2.5852 52.878  3.5661 1.390743       4.404590  
1 1 1 -16 8   5  o 110.814 3.4459 118689.30  7365.37   118249.70  10408.05  119130.30  10424.38  110.554 4.8870 110.967 4.8763 -0.4121780     6.903661  
1 1 1 -16 8   6  o 216.133 5.7638 451388.09  24036.67  421953.09  33994.41  480818.09  33991.57  208.871 8.4449 223.007 7.9052 -14.13596      11.56757  
1 1 1 -16 8   7  o 85.190  2.9619 70162.52   4865.50   68850.69   6882.28   71473.27   6879.42   84.335  4.2393 85.934  4.1577 -1.599144      5.937805  
1 1 1 -16 8   8  o 43.769  2.3586 18552.15   1986.26   17170.73   2807.79   19935.94   2810.20   42.024  3.4912 45.323  3.2318 -3.298492      4.757414  
1 1 1 -16 8   9  o 55.351  2.4891 29642.94   2653.85   31537.72   3759.16   27760.30   3747.10   57.047  3.4280 53.494  3.6490 3.553085       5.006586  
1 1 1 -16 8   10 o 125.539 3.7379 152313.70  9052.02   140212.59  12809.11  164386.00  12793.87  120.375 5.5247 130.377 5.0910 -10.00209      7.512752  
1 1 1 -16 8   11 o 124.680 3.7205 150239.09  8948.32   138505.80  12665.91  161931.50  12643.80  119.640 5.4966 129.400 5.0694 -9.759583      7.477376  
1 1 1 -16 8   12 o 130.465 3.8497 164498.80  9689.00   164498.80  9689.00   0.0000     0.0000    130.465 3.8497 ?       ?      0.000000       3.849747  
1 1 1 -16 8   13 o 56.624  3.5651 31082.62   3878.76   31082.62   3878.76   0.0000     0.0000    56.624  3.5651 ?       ?      0.000000       3.565112  
1 1 1 -16 8   14 o 158.073 4.6783 241489.00  14265.78  241489.00  14265.78  0.0000     0.0000    158.073 4.6783 ?       ?      0.000000       4.678268  
1 1 1 -16 8   15 o 40.391  2.3262 15805.15   1806.86   15805.15   1806.86   0.0000     0.0000    40.391  2.3262 ?       ?      0.000000       2.326248  
1 1 1 -16 8   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 8   17 o 86.671  2.9753 72620.76   4972.63   72620.76   4972.63   0.0000     0.0000    86.671  2.9753 ?       ?      0.000000       2.975269  
1 1 1 -16 8   18 o 18.063  1.5912 3175.05    549.404   3175.05    549.404   0.0000     0.0000    18.063  1.5912 ?       ?      0.000000       1.591191  
1 1 1 -16 8   19 o 72.778  2.7342 51216.77   3836.05   51216.77   3836.05   0.0000     0.0000    72.778  2.7342 ?       ?      0.000000       2.734185  
1 1 1 -16 8   20 o 36.566  2.2673 12960.63   1593.24   12960.63   1593.24   0.0000     0.0000    36.566  2.2673 ?       ?      0.000000       2.267323  
1 1 1 -16 8   21 o 58.190  2.5124 32756.79   2816.69   32756.79   2816.69   0.0000     0.0000    58.190  2.5124 ?       ?      0.000000       2.512395  
1 1 1 -16 8   22 o 64.934  2.6045 40779.23   3259.46   40779.23   3259.46   0.0000     0.0000    64.934  2.6045 ?       ?      0.000000       2.604520  
1 1 1 -16 8   23 o 65.217  2.6117 41135.05   3282.75   41135.05   3282.75   0.0000     0.0000    65.217  2.6117 ?       ?      0.000000       2.611733  
1 1 1 -16 8   24 o 76.485  2.7917 56562.09   4116.71   56562.09   4116.71   0.0000     0.0000    76.485  2.7917 ?       ?      0.000000       2.791744  
1 1 1 -16 8   25 o 22.738  2.2849 5042.69    989.756   5042.69    989.756   0.0000     0.0000    22.738  2.2849 ?       ?      0.000000       2.284916  
1 1 1 -16 8   26 o 51.083  2.4217 25253.69   2382.26   25253.69   2382.26   0.0000     0.0000    51.083  2.4217 ?       ?      0.000000       2.421717  
1 1 1 -16 9   1  o 255.201 6.6850 629307.00  32918.58  676405.38  46558.45  582226.88  46549.36  264.512 9.1280 245.356 9.8440 19.15570       13.42474  
1 1 1 -16 9   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 9   3  o 12.172  2.4710 1482.72    560.982   992.345    798.376   1960.94    788.416   10.396  3.4282 13.983  3.0090 -3.586598      4.561397  
1 1 1 -16 9   4  o 77.385  2.8265 57901.96   4216.99   57552.33   5945.98   58255.79   5981.61   77.098  4.0072 77.570  4.0066 -0.4710541     5.666585  
1 1 1 -16 9   5  o 43.482  2.3564 18310.46   1971.40   18355.99   2779.34   18264.36   2796.69   43.472  3.3360 43.361  3.3661 0.1116028      4.739182  
1 1 1 -16 9   6  o 262.413 9.7050 665831.88  49097.74  665831.88  49097.74  0.0000     0.0000    262.413 9.7050 ?       ?      0.000000       9.704988  
1 1 1 -16 9   7  o 194.482 5.2642 365490.31  19753.42  359279.69  27942.08  371695.31  27929.05  192.746 7.5210 196.058 7.3896 -3.312027      10.54379  
1 1 1 -16 9   8  o 183.713 5.0183 326138.69  17787.82  313119.91  25159.73  339149.19  25151.82  179.930 7.2555 187.282 6.9663 -7.352036      10.05838  
1 1 1 -16 9   9  o 51.479  2.4418 25646.70   2420.68   27886.91   3429.33   23422.04   3417.40   53.637  3.3270 49.117  3.6284 4.520374       4.922833  
1 1 1 -16 9   10 f 235.947 8.8102 538311.50  40074.38  0.0000     0.0000    538311.50  40074.38  ?       ?      235.947 8.8102 0.000000       8.810208  
1 1 1 -16 9   11 o 59.318  2.5366 34038.09   2899.07   37052.46   4113.48   31063.22   4086.45   61.849  3.4577 56.594  3.7603 5.255230       5.108330  
1 1 1 -16 9   12 o 217.115 8.1917 455822.59  34285.54  455822.59  34285.54  0.0000     0.0000    217.115 8.1917 ?       ?      0.000000       8.191657  
1 1 1 -16 9   13 o 161.599 4.5203 252357.59  14093.14  252357.59  14093.14  0.0000     0.0000    161.599 4.5203 ?       ?      0.000000       4.520292  
1 1 1 -16 9   14 o 48.709  2.0145 22949.12   1890.95   22949.12   1890.95   0.0000     0.0000    48.709  2.0145 ?       ?      0.000000       2.014539  
1 1 1 -16 9   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 9   16 o 106.643 3.3557 109924.80  6902.58   109924.80  6902.58   0.0000     0.0000    106.643 3.3557 ?       ?      0.000000       3.355749  
1 1 1 -16 9   17 f 81.213  2.8813 63767.81   4511.84   63767.81   4511.84   0.0000     0.0000    81.213  2.8813 ?       ?      0.000000       2.881275  
1 1 1 -16 9   18 o 99.330  3.2141 95371.53   6157.39   95371.53   6157.39   0.0000     0.0000    99.330  3.2141 ?       ?      0.000000       3.214082  
1 1 1 -16 9   19 o 76.799  2.8023 57027.52   4149.29   57027.52   4149.29   0.0000     0.0000    76.799  2.8023 ?       ?      0.000000       2.802329  
1 1 1 -16 9   20 o 66.549  2.6340 42831.02   3378.58   42831.02   3378.58   0.0000     0.0000    66.549  2.6340 ?       ?      0.000000       2.634047  
1 1 1 -16 9   21 f 70.416  2.6935 47948.21   3656.03   47948.21   3656.03   0.0000     0.0000    70.416  2.6935 ?       ?      0.000000       2.693476  
1 1 1 -16 9   22 f 136.392 3.9620 179780.70  10424.93  179780.70  10424.93  0.0000     0.0000    136.392 3.9620 ?       ?      0.000000       3.962010  
1 1 1 -16 9   23 o 22.162  2.2306 4790.83    941.733   4790.83    941.733   0.0000     0.0000    22.162  2.2306 ?       ?      0.000000       2.230605  
1 1 1 -16 9   24 o 40.740  2.3010 16077.36   1803.02   16077.36   1803.02   0.0000     0.0000    40.740  2.3010 ?       ?      0.000000       2.301033  
1 1 1 -16 9   25 o 55.890  2.4793 30221.86   2669.36   30221.86   2669.36   0.0000     0.0000    55.890  2.4793 ?       ?      0.000000       2.479280  
1 1 1 -16 10  1  o 197.686 5.3438 377631.69  20382.48  387383.91  28832.57  367889.41  28817.81  200.156 7.4722 195.040 7.6657 5.115982       10.70501  
1 1 1 -16 10  2  o 63.940  2.6260 39544.14   3235.71   41839.46   4578.50   37253.85   4573.47   65.726  3.6211 61.995  3.8388 3.730957       5.277204  
1 1 1 -16 10  3  o 186.211 5.0787 335067.31  18246.58  344959.81  25795.96  325161.69  25813.17  188.877 7.0846 183.360 7.3043 5.516602       10.17562  
1 1 1 -16 10  4  o 112.435 3.5226 122189.00  7639.43   139411.70  10635.27  103829.80  10980.56  120.069 4.5950 103.549 5.5108 16.51999       7.175186  
1 1 1 -16 10  5  o 106.016 3.3521 108637.50  6854.40   110735.70  9677.01   106524.90  9710.25   106.986 4.6951 104.923 4.8049 2.062798       6.717957  
1 1 1 -16 10  6  o 225.385 5.9805 490858.91  26008.06  516342.91  36774.14  465356.09  36787.75  231.096 8.2531 219.357 8.7013 11.73904       11.99278  
1 1 1 -16 10  7  o 114.552 3.5821 126831.80  7914.76   131917.80  10994.20  121360.20  11403.34  116.781 4.8856 111.984 5.2878 4.797325       7.199342  
1 1 1 -16 10  8  o 73.186  2.7617 51793.47   3896.30   46916.09   5516.65   56648.11   5503.78   69.582  4.1238 76.502  3.7366 -6.920029      5.564859  
1 1 1 -16 10  9  o 173.009 4.7750 289246.19  15938.93  296263.00  22554.91  282246.81  22527.21  175.034 6.6848 170.831 6.8421 4.203018       9.565620  
1 1 1 -16 10  10 o 81.706  2.8937 64543.10   4558.78   69746.79   6465.22   59397.38   6429.11   84.897  3.9542 78.314  4.2670 6.582748       5.817479  
1 1 1 -16 10  11 o 139.102 4.0221 186993.80  10793.43  196101.50  15285.68  177937.00  15242.86  142.400 5.5691 135.623 5.8334 6.777008       8.064943  
1 1 1 -16 10  12 f 126.251 5.6924 154223.20  13843.40  154223.20  13843.40  0.0000     0.0000    126.251 5.6924 ?       ?      0.000000       5.692430  
1 1 1 -16 10  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 10  14 o 93.161  3.1075 83897.76   5583.03   83897.76   5583.03   0.0000     0.0000    93.161  3.1075 ?       ?      0.000000       3.107525  
1 1 1 -16 10  15 o 56.468  2.1618 30834.47   2353.10   30834.47   2353.10   0.0000     0.0000    56.468  2.1618 ?       ?      0.000000       2.161785  
1 1 1 -16 10  16 o 67.214  2.6556 43691.00   3440.22   43691.00   3440.22   0.0000     0.0000    67.214  2.6556 ?       ?      0.000000       2.655553  
1 1 1 -16 10  17 o 62.939  2.5907 38315.97   3142.19   38315.97   3142.19   0.0000     0.0000    62.939  2.5907 ?       ?      0.000000       2.590654  
1 1 1 -16 10  18 o 76.218  2.7983 56168.84   4111.93   56168.84   4111.93   0.0000     0.0000    76.218  2.7983 ?       ?      0.000000       2.798329  
1 1 1 -16 10  19 o 63.560  2.5974 39074.46   3181.57   39074.46   3181.57   0.0000     0.0000    63.560  2.5974 ?       ?      0.000000       2.597426  
1 1 1 -16 10  20 f 55.051  2.4727 29322.44   2622.17   29322.44   2622.17   0.0000     0.0000    55.051  2.4727 ?       ?      0.000000       2.472741  
1 1 1 -16 10  21 f 127.709 3.7788 157623.09  9309.50   157623.09  9309.50   0.0000     0.0000    127.709 3.7788 ?       ?      0.000000       3.778806  
1 1 1 -16 10  22 o 48.708  2.3931 22963.53   2244.16   22963.53   2244.16   0.0000     0.0000    48.708  2.3931 ?       ?      0.000000       2.393095  
1 1 1 -16 10  23 o 38.368  2.2822 14265.30   1683.43   14265.30   1683.43   0.0000     0.0000    38.368  2.2822 ?       ?      0.000000       2.282228  
1 1 1 -16 10  24 o 53.086  2.4396 27269.54   2494.36   27269.54   2494.36   0.0000     0.0000    53.086  2.4396 ?       ?      0.000000       2.439556  
1 1 1 -16 11  1  o 75.211  2.6416 54688.02   3830.84   59428.61   5794.65   51007.58   5105.76   78.357  3.8410 72.589  3.6539 5.768280       5.301386  
1 1 1 -16 11  2  o 117.909 3.6005 134369.30  8189.06   134407.50  11590.69  134331.30  11571.50  117.870 5.1039 117.837 5.0969 0.3320313E-01  7.213073  
1 1 1 -16 11  3  o 64.681  2.6377 40464.64   3287.85   39144.80   4652.23   41781.64   4647.23   63.556  3.8077 65.677  3.6787 -2.120537      5.294484  
1 1 1 -16 11  4  o 100.582 3.2529 97789.16   6310.22   101065.60  8917.01   94502.45   8931.00   102.206 4.5289 98.817  4.6933 3.388702       6.522141  
1 1 1 -16 11  5  o 164.895 6.5062 262959.91  20678.02  262959.91  20678.02  0.0000     0.0000    164.895 6.5062 ?       ?      0.000000       6.506169  
1 1 1 -16 11  6  o 208.065 5.5762 418319.59  22386.06  421117.19  31647.96  415518.19  31669.40  208.686 7.8669 207.290 7.9256 1.396179       11.16704  
1 1 1 -16 11  7  o 163.842 4.5710 259411.80  14449.13  265420.19  20434.44  253403.80  20433.89  165.670 6.3989 161.864 6.5504 3.805450       9.157183  
1 1 1 -16 11  8  f 160.986 4.5088 250446.59  14003.95  253120.41  19812.26  247776.91  19796.91  161.782 6.3536 160.060 6.4175 1.721954       9.030665  
1 1 1 -16 11  9  o 23.515  2.2565 5388.58    1012.18   6304.32    1439.35   4492.70    1423.66   25.376  2.9947 21.278  3.5922 4.097181       4.676786  
1 1 1 -16 11  10 o 158.303 4.4443 242169.70  13573.66  251856.70  19224.01  232538.80  19168.21  161.383 6.1796 155.052 6.4153 6.331680       8.907456  
1 1 1 -16 11  11 o 149.717 6.0413 216794.09  17431.51  216794.09  17431.51  0.0000     0.0000    149.717 6.0413 ?       ?      0.000000       6.041259  
1 1 1 -16 11  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 11  13 o 76.185  2.8142 56122.43   4133.38   56122.43   4133.38   0.0000     0.0000    76.185  2.8142 ?       ?      0.000000       2.814170  
1 1 1 -16 11  14 o 75.382  2.7980 54945.97   4066.20   54945.97   4066.20   0.0000     0.0000    75.382  2.7980 ?       ?      0.000000       2.797976  
1 1 1 -16 11  15 f 91.104  3.0647 80234.98   5384.40   80234.98   5384.40   0.0000     0.0000    91.104  3.0647 ?       ?      0.000000       3.064710  
1 1 1 -16 11  16 o 101.239 3.2533 99070.34   6352.42   99070.34   6352.42   0.0000     0.0000    101.239 3.2533 ?       ?      0.000000       3.253311  
1 1 1 -16 11  17 o 114.273 3.5105 126210.10  7737.92   126210.10  7737.92   0.0000     0.0000    114.273 3.5105 ?       ?      0.000000       3.510487  
1 1 1 -16 11  18 o 125.360 3.7373 151880.41  9037.75   151880.41  9037.75   0.0000     0.0000    125.360 3.7373 ?       ?      0.000000       3.737296  
1 1 1 -16 11  19 o 72.021  2.7286 50158.64   3788.31   50158.64   3788.31   0.0000     0.0000    72.021  2.7286 ?       ?      0.000000       2.728603  
1 1 1 -16 11  20 o 37.404  2.2819 13559.50   1640.48   13559.50   1640.48   0.0000     0.0000    37.404  2.2819 ?       ?      0.000000       2.281909  
1 1 1 -16 11  21 o 51.504  2.4304 25671.33   2410.63   25671.33   2410.63   0.0000     0.0000    51.504  2.4304 ?       ?      0.000000       2.430446  
1 1 1 -16 11  22 o 70.291  2.6963 47779.23   3653.41   47779.23   3653.41   0.0000     0.0000    70.291  2.6963 ?       ?      0.000000       2.696338  
1 1 1 -16 11  23 o 72.403  3.8288 50760.50   5334.56   50760.50   5334.56   0.0000     0.0000    72.403  3.8288 ?       ?      0.000000       3.828764  
1 1 1 -16 11  24 o 40.116  2.3260 15592.00   1794.31   15592.00   1794.31   0.0000     0.0000    40.116  2.3260 ?       ?      0.000000       2.326015  
1 1 1 -16 12  1  o 131.321 4.0117 166675.59  10162.16  164259.70  14922.52  168764.91  13877.26  130.291 5.9463 132.090 5.4518 -1.799683      8.067210  
1 1 1 -16 12  2  f 170.700 6.7037 281795.69  22056.36  0.0000     0.0000    281795.69  22056.36  ?       ?      170.700 6.7037 0.000000       6.703732  
1 1 1 -16 12  3  o 240.511 8.9792 559339.00  41633.34  0.0000     0.0000    559339.00  41633.34  ?       ?      240.511 8.9792 0.000000       8.979239  
1 1 1 -16 12  4  o 42.355  3.3510 17431.02   2718.65   0.0000     0.0000    17431.02   2718.65   ?       ?      42.355  3.3510 0.000000       3.350952  
1 1 1 -16 12  5  o 83.243  2.9359 66994.23   4712.43   68303.79   6661.02   65682.01   6667.74   84.004  4.1185 82.368  4.2056 1.636345       5.886347  
1 1 1 -16 12  6  o 208.748 5.5933 421073.00  22528.44  418805.91  31851.30  423342.59  31868.75  208.109 7.9397 209.236 7.9010 -1.127213      11.20107  
1 1 1 -16 12  7  o 171.536 4.7425 284341.00  15695.53  279920.00  22192.54  288765.41  22201.13  170.127 6.7682 172.802 6.6652 -2.675262      9.499076  
1 1 1 -16 12  8  o 126.073 3.7570 153612.70  9137.10   145607.59  12921.73  161618.00  12921.89  122.676 5.4679 129.269 5.1866 -6.592949      7.536517  
1 1 1 -16 12  9  o 73.586  2.7694 52360.26   3928.52   44244.51   5559.79   60452.53   5551.75   67.555  4.2836 79.040  3.6469 -11.48459      5.625798  
1 1 1 -16 12  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 12  11 o 45.622  2.3773 20152.12   2087.31   21155.15   2976.02   19180.96   2928.37   46.689  3.3223 44.436  3.4391 2.252293       4.781783  
1 1 1 -16 12  12 o 52.415  2.4477 26586.42   2470.84   28619.00   3524.04   24621.03   3465.30   54.336  3.3750 50.368  3.5860 3.968372       4.924378  
1 1 1 -16 12  13 o 30.440  2.2789 8997.66    1329.96   8997.66    1329.96   0.0000     0.0000    30.440  2.2789 ?       ?      0.000000       2.278883  
1 1 1 -16 12  14 f 78.442  2.7061 59485.19   4093.30   59485.19   4093.30   0.0000     0.0000    78.442  2.7061 ?       ?      0.000000       2.706131  
1 1 1 -16 12  15 o 182.584 4.9907 322142.91  17581.15  322142.91  17581.15  0.0000     0.0000    182.584 4.9907 ?       ?      0.000000       4.990716  
1 1 1 -16 12  16 o 45.596  2.3686 20129.48   2078.59   20129.48   2078.59   0.0000     0.0000    45.596  2.3686 ?       ?      0.000000       2.368639  
1 1 1 -16 12  17 o 68.794  2.6809 45767.21   3554.90   45767.21   3554.90   0.0000     0.0000    68.794  2.6809 ?       ?      0.000000       2.680908  
1 1 1 -16 12  18 f 9.7661  2.4788 956.640    468.228   956.640    468.228   0.0000     0.0000    9.7661  2.4788 ?       ?      0.000000       2.478760  
1 1 1 -16 12  19 o 54.772  2.4741 29026.51   2610.22   29026.51   2610.22   0.0000     0.0000    54.772  2.4741 ?       ?      0.000000       2.474087  
1 1 1 -16 12  20 o 64.792  2.6162 40602.33   3266.84   40602.33   3266.84   0.0000     0.0000    64.792  2.6162 ?       ?      0.000000       2.616195  
1 1 1 -16 12  21 o 66.544  2.6421 42825.00   3388.55   42825.00   3388.55   0.0000     0.0000    66.544  2.6421 ?       ?      0.000000       2.642051  
1 1 1 -16 12  22 o 35.361  2.2761 12124.12   1546.10   12124.12   1546.10   0.0000     0.0000    35.361  2.2761 ?       ?      0.000000       2.276113  
1 1 1 -16 12  23 o 56.340  2.4953 30710.46   2708.23   30710.46   2708.23   0.0000     0.0000    56.340  2.4953 ?       ?      0.000000       2.495263  
1 1 1 -16 13  1  o 127.086 3.7835 156091.80  9275.54   148507.70  13101.71  163712.80  13133.54  123.894 5.4895 130.104 5.2378 -6.210175      7.587420  
1 1 1 -16 13  2  o 230.867 6.1145 515022.41  27237.45  522434.69  38518.20  507609.09  38520.93  232.445 8.5954 229.113 8.7219 3.331253       12.24549  
1 1 1 -16 13  3  o 72.626  2.7673 51005.45   3874.17   52943.07   5488.20   49080.90   5469.65   73.946  3.8565 71.183  3.9949 2.763496       5.552587  
1 1 1 -16 13  4  o 61.768  3.6837 36971.30   4374.20   0.0000     0.0000    36971.30   4374.20   ?       ?      61.768  3.6837 0.000000       3.683706  
1 1 1 -16 13  5  o 88.998  2.9684 76568.05   5094.78   82084.74   7416.43   71638.20   7010.88   92.105  4.1804 86.030  4.2328 6.075775       5.949141  
1 1 1 -16 13  6  o 189.260 5.1488 346129.59  18801.45  362286.91  26593.50  329982.50  26585.04  193.568 7.1262 184.710 7.4682 8.857239       10.32257  
1 1 1 -16 13  7  o 108.675 3.4059 114152.60  7139.34   119487.80  10099.07  108822.80  10094.04  111.140 4.7159 106.045 4.9425 5.095604       6.831398  
1 1 1 -16 13  8  o 192.295 8.5864 357767.19  31806.09  357767.19  31806.09  0.0000     0.0000    192.295 8.5864 ?       ?      0.000000       8.586365  
1 1 1 -16 13  9  o 116.352 5.0389 130965.80  11295.54  0.0000     0.0000    130965.80  11295.54  ?       ?      116.352 5.0389 0.000000       5.038903  
1 1 1 -16 13  10 o 180.482 4.9411 314770.09  17206.07  324228.00  24356.19  305348.00  24309.98  183.112 6.8999 177.685 7.0987 5.426971       9.899469  
1 1 1 -16 13  11 o 56.146  2.4995 30499.31   2703.35   33005.91   3850.06   28061.70   3796.71   58.364  3.4309 53.783  3.6775 4.581345       5.029451  
1 1 1 -16 13  12 o 57.105  2.5141 31548.84   2765.76   32660.30   3940.19   30469.31   3883.18   58.051  3.5313 56.058  3.6061 1.993156       5.047175  
1 1 1 -16 13  13 o 47.043  2.4138 21425.98   2185.64   21425.98   2185.64   0.0000     0.0000    47.043  2.4138 ?       ?      0.000000       2.413809  
1 1 1 -16 13  14 o 181.755 4.9797 319226.81  17462.81  319226.81  17462.81  0.0000     0.0000    181.755 4.9797 ?       ?      0.000000       4.979744  
1 1 1 -16 13  15 o 117.950 3.5915 134461.09  8171.45   134461.09  8171.45   0.0000     0.0000    117.950 3.5915 ?       ?      0.000000       3.591520  
1 1 1 -16 13  16 o 17.671  2.3069 3066.41    768.455   3066.41    768.455   0.0000     0.0000    17.671  2.3069 ?       ?      0.000000       2.306854  
1 1 1 -16 13  17 o 106.201 3.3530 109016.60  6868.26   109016.60  6868.26   0.0000     0.0000    106.201 3.3530 ?       ?      0.000000       3.352982  
1 1 1 -16 13  18 f 63.605  2.6028 39129.66   3190.38   39129.66   3190.38   0.0000     0.0000    63.605  2.6028 ?       ?      0.000000       2.602804  
1 1 1 -16 13  19 o 66.113  2.6370 42273.61   3360.15   42273.61   3360.15   0.0000     0.0000    66.113  2.6370 ?       ?      0.000000       2.637011  
1 1 1 -16 13  20 o 49.600  2.4062 23811.19   2297.95   23811.19   2297.95   0.0000     0.0000    49.600  2.4062 ?       ?      0.000000       2.406181  
1 1 1 -16 13  21 o 36.491  2.2903 12908.90   1605.89   12908.90   1605.89   0.0000     0.0000    36.491  2.2903 ?       ?      0.000000       2.290296  
1 1 1 -16 13  22 o 140.216 4.0437 190000.09  10938.36  190000.09  10938.36  0.0000     0.0000    140.216 4.0437 ?       ?      0.000000       4.043707  
1 1 1 -16 14  1  o 37.739  2.3134 13804.35   1677.98   11186.02   2364.60   16460.32   2381.53   33.837  3.6777 41.177  3.0157 -7.340576      4.756044  
1 1 1 -16 14  2  o 158.734 4.4673 243491.80  13680.92  251712.09  19333.45  235247.30  19362.08  161.335 6.2167 155.952 6.4427 5.383087       8.952989  
1 1 1 -16 14  3  f 79.924  2.8862 61761.38   4447.48   59891.02   6289.83   63631.56   6289.54   78.646  4.1560 81.078  4.0295 -2.431786      5.788736  
1 1 1 -16 14  4  o 71.145  2.7453 48947.82   3764.88   47325.32   5334.00   50558.62   5314.74   69.895  3.9679 72.259  3.8222 -2.363503      5.509377  
1 1 1 -16 14  5  o 24.447  2.2612 5820.44    1055.49   5135.63    1499.34   6493.23    1486.13   22.796  3.5189 25.752  3.0472 -2.956314      4.654916  
1 1 1 -16 14  6  o 49.917  2.4513 24118.01   2355.87   21890.00   3332.83   26343.00   3330.57   47.472  3.6637 52.126  3.3259 -4.653969      4.948178  
1 1 1 -16 14  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 14  8  o 12.164  2.5628 1483.03    583.026   1192.94    829.972   1765.62    819.179   11.165  3.4773 13.259  3.2296 -2.093849      4.745710  
1 1 1 -16 14  9  o 141.264 4.0777 192852.91  11112.85  200518.59  15721.49  185198.00  15710.39  143.993 5.6646 138.365 5.8929 5.628571       8.173984  
1 1 1 -16 14  10 o 53.222  2.4621 27409.86   2523.71   31224.32   3581.99   23649.94   3556.29   56.770  3.2812 49.347  3.7600 7.423775       4.990366  
1 1 1 -16 14  11 o 36.625  2.2906 13003.51   1612.07   10005.13   2295.02   15923.71   2264.91   31.965  3.7915 40.504  2.9150 -8.538910      4.782515  
1 1 1 -16 14  12 o 135.893 5.6218 178621.70  14721.91  178621.70  14721.91  0.0000     0.0000    135.893 5.6218 ?       ?      0.000000       5.621827  
1 1 1 -16 14  13 f 122.400 3.6910 144796.41  8714.85   144796.41  8714.85   0.0000     0.0000    122.400 3.6910 ?       ?      0.000000       3.691008  
1 1 1 -16 14  14 o 169.546 4.7067 277787.00  15396.18  277787.00  15396.18  0.0000     0.0000    169.546 4.7067 ?       ?      0.000000       4.706681  
1 1 1 -16 14  15 o 14.564  2.4151 2102.99    655.508   2102.99    655.508   0.0000     0.0000    14.564  2.4151 ?       ?      0.000000       2.415135  
1 1 1 -16 14  16 o 48.460  2.4103 22731.95   2248.60   22731.95   2248.60   0.0000     0.0000    48.460  2.4103 ?       ?      0.000000       2.410270  
1 1 1 -16 14  17 o 58.402  2.5370 32997.36   2854.64   32997.36   2854.64   0.0000     0.0000    58.402  2.5370 ?       ?      0.000000       2.537045  
1 1 1 -16 14  18 f 60.785  2.5689 35741.18   3008.83   35741.18   3008.83   0.0000     0.0000    60.785  2.5689 ?       ?      0.000000       2.568920  
1 1 1 -16 14  19 o 15.460  2.3423 2360.29    677.448   2360.29    677.448   0.0000     0.0000    15.460  2.3423 ?       ?      0.000000       2.342278  
1 1 1 -16 14  20 o 35.018  2.2848 11891.32   1536.69   11891.32   1536.69   0.0000     0.0000    35.018  2.2848 ?       ?      0.000000       2.284774  
1 1 1 -16 14  21 o 99.405  3.2150 95514.87   6163.76   95514.87   6163.76   0.0000     0.0000    99.405  3.2150 ?       ?      0.000000       3.214984  
1 1 1 -16 15  1  o 117.813 3.6598 134155.00  8316.75   146873.80  11503.56  120226.90  12037.95  123.236 4.8430 111.443 5.6114 11.79334       7.412299  
1 1 1 -16 15  2  o 89.330  3.0462 77143.95   5247.42   73701.58   7402.27   80621.33   7439.82   87.254  4.4072 91.276  4.2321 -4.022484      6.110143  
1 1 1 -16 15  3  f 55.075  2.6765 29358.55   2838.29   29358.55   2838.29   0.0000     0.0000    55.075  2.6765 ?       ?      0.000000       2.676547  
1 1 1 -16 15  4  o 101.376 3.2779 99339.50   6408.91   94223.99   9059.05   104465.20  9068.10   98.668  4.7683 103.914 4.5296 -5.246391      6.576778  
1 1 1 -16 15  5  f 78.649  4.0788 59889.89   6173.98   59889.89   6173.98   0.0000     0.0000    78.649  4.0788 ?       ?      0.000000       4.078760  
1 1 1 -16 15  6  o 59.488  3.6483 34300.09   4171.15   0.0000     0.0000    34300.09   4171.15   ?       ?      59.488  3.6483 0.000000       3.648272  
1 1 1 -16 15  7  f 65.555  2.6626 41565.52   3363.87   37395.35   4777.48   45665.76   4737.25   62.102  4.0048 68.676  3.5842 -6.573654      5.374510  
1 1 1 -16 15  8  o 114.672 3.5381 127094.40  7825.99   114053.10  11091.58  140023.50  11043.81  108.551 5.3070 120.326 4.7620 -11.77500      7.130238  
1 1 1 -16 15  9  o 82.241  2.9155 65391.60   4623.26   71746.22   6557.80   59112.11   6518.92   86.108  3.9541 78.121  4.3380 7.986382       5.869643  
1 1 1 -16 15  10 o 83.108  2.9252 66776.73   4687.62   65297.21   6651.71   68236.46   6607.09   82.126  4.2080 83.964  4.0869 -1.838753      5.865996  
1 1 1 -16 15  11 o 24.257  2.2765 5731.66    1053.96   3511.73    1489.15   7959.88    1491.92   18.700  4.2236 28.581  2.7364 -9.880579      5.032541  
1 1 1 -16 15  12 o 90.516  4.3381 79295.92   7561.17   79295.92   7561.17   0.0000     0.0000    90.516  4.3381 ?       ?      0.000000       4.338081  
1 1 1 -16 15  13 o 101.364 3.2737 99316.08   6400.07   99316.08   6400.07   0.0000     0.0000    101.364 3.2737 ?       ?      0.000000       3.273719  
1 1 1 -16 15  14 o 30.025  2.2747 8754.67    1309.13   8754.67    1309.13   0.0000     0.0000    30.025  2.2747 ?       ?      0.000000       2.274667  
1 1 1 -16 15  15 o 36.700  2.3010 13056.84   1622.63   13056.84   1622.63   0.0000     0.0000    36.700  2.3010 ?       ?      0.000000       2.300982  
1 1 1 -16 15  16 o 51.067  2.4465 25239.29   2405.74   25239.29   2405.74   0.0000     0.0000    51.067  2.4465 ?       ?      0.000000       2.446484  
1 1 1 -16 15  17 o 35.389  2.2895 12143.87   1556.37   12143.87   1556.37   0.0000     0.0000    35.389  2.2895 ?       ?      0.000000       2.289537  
1 1 1 -16 15  18 o 47.371  2.3968 21724.21   2185.57   21724.21   2185.57   0.0000     0.0000    47.371  2.3968 ?       ?      0.000000       2.396805  
1 1 1 -16 15  19 o 38.228  2.3301 14163.58   1712.07   14163.58   1712.07   0.0000     0.0000    38.228  2.3301 ?       ?      0.000000       2.330113  
1 1 1 -16 15  20 o 64.449  2.6198 40174.19   3253.92   40174.19   3253.92   0.0000     0.0000    64.449  2.6198 ?       ?      0.000000       2.619798  
1 1 1 -16 16  1  o 225.020 5.9809 489269.00  25967.55  512411.00  36697.05  466059.81  36750.33  230.213 8.2676 219.524 8.6858 10.68918       11.99147  
1 1 1 -16 16  2  o 101.169 3.2675 98934.86   6375.72   96571.51   8992.47   101323.80  9040.99   99.896  4.6742 102.334 4.5864 -2.437637      6.548506  
1 1 1 -16 16  3  o 77.184  4.0132 57680.32   5961.41   57680.32   5961.41   0.0000     0.0000    77.184  4.0132 ?       ?      0.000000       4.013152  
1 1 1 -16 16  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 16  5  o 101.029 3.2612 98660.38   6354.55   84407.41   8947.23   113167.60  9026.69   93.363  4.9804 108.172 4.3298 -14.80900      6.599294  
1 1 1 -16 16  6  o 82.762  2.9405 66222.77   4692.33   64008.98   6646.12   68423.06   6625.84   81.307  4.2473 84.079  4.0929 -2.771805      5.898454  
1 1 1 -16 16  7  f 140.967 4.0864 192044.80  11112.87  186945.50  15747.05  197104.09  15685.06  139.018 5.8787 142.758 5.7007 -3.740952      8.188845  
1 1 1 -16 16  8  o 136.287 3.9842 179505.20  10474.96  179160.09  14852.35  179846.70  14775.61  136.096 5.6633 136.359 5.6230 -0.2626495     7.980660  
1 1 1 -16 16  9  o 52.860  2.4760 27040.23   2520.55   30990.62   3592.40   23209.79   3537.44   56.556  3.3035 48.881  3.7765 7.674229       5.017507  
1 1 1 -16 16  10 o 36.729  2.3061 13077.78   1627.48   14844.82   2317.84   11359.42   2285.71   39.087  3.0959 34.118  3.5195 4.969055       4.687366  
1 1 1 -16 16  11 f 75.607  2.7934 55273.66   4071.76   57435.77   5798.29   53170.13   5719.21   77.025  3.9108 74.097  4.0117 2.928490       5.602497  
1 1 1 -16 16  12 o 111.350 4.9105 119957.00  10533.64  119957.00  10533.64  0.0000     0.0000    111.350 4.9105 ?       ?      0.000000       4.910514  
1 1 1 -16 16  13 o 90.454  3.0713 79096.09   5357.28   79096.09   5357.28   0.0000     0.0000    90.454  3.0713 ?       ?      0.000000       3.071268  
1 1 1 -16 16  14 o 78.317  2.8529 59303.85   4307.71   59303.85   4307.71   0.0000     0.0000    78.317  2.8529 ?       ?      0.000000       2.852921  
1 1 1 -16 16  15 o 79.054  2.8579 60424.05   4356.02   60424.05   4356.02   0.0000     0.0000    79.054  2.8579 ?       ?      0.000000       2.857948  
1 1 1 -16 16  16 o 49.857  2.4262 24058.65   2329.06   24058.65   2329.06   0.0000     0.0000    49.857  2.4262 ?       ?      0.000000       2.426241  
1 1 1 -16 16  17 o 64.264  2.6203 39944.03   3245.14   39944.03   3245.14   0.0000     0.0000    64.264  2.6203 ?       ?      0.000000       2.620295  
1 1 1 -16 16  18 o 73.311  2.7648 51969.88   3907.36   51969.88   3907.36   0.0000     0.0000    73.311  2.7648 ?       ?      0.000000       2.764813  
1 1 1 -16 16  19 o 23.484  2.2774 5375.44    1019.92   5375.44    1019.92   0.0000     0.0000    23.484  2.2774 ?       ?      0.000000       2.277427  
1 1 1 -16 17  1  o 123.236 3.7037 146779.80  8804.49   130864.90  12416.42  162875.30  12486.73  116.284 5.5450 129.780 4.9914 -13.49607      7.460635  
1 1 1 -16 17  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -16 17  3  o 89.629  4.3493 77753.59   7505.84   0.0000     0.0000    77753.59   7505.84   ?       ?      89.629  4.3493 0.000000       4.349290  
1 1 1 -16 17  4  o 170.164 4.7189 279815.00  15492.28  262338.59  21888.93  297357.00  21929.93  164.684 6.8977 175.365 6.4866 -10.68108      9.468592  
1 1 1 -16 17  5  o 84.440  2.9641 68933.52   4826.14   65541.90   6812.28   72350.98   6838.19   82.275  4.3024 86.464  4.1070 -4.188759      5.947908  
1 1 1 -16 17  6  o 62.499  2.6093 37783.88   3142.48   38295.99   4436.76   37268.35   4451.56   62.869  3.6702 62.013  3.7343 0.8559952      5.236013  
1 1 1 -16 17  7  o 44.155  2.3840 18880.60   2025.37   17965.49   2871.29   19786.86   2857.37   42.993  3.4882 45.147  3.3000 -2.154545      4.801803  
1 1 1 -16 17  8  o 64.296  2.6340 39985.43   3263.67   45654.39   4640.13   34435.13   4591.31   68.671  3.5105 59.582  4.0136 9.088810       5.332195  
1 1 1 -16 17  9  o 37.195  2.3306 13411.03   1665.65   11014.27   2368.09   15757.84   2343.29   33.569  3.7150 40.283  3.0345 -6.714062      4.796751  
1 1 1 -16 17  10 o 105.348 3.3392 107273.30  6785.09   115045.30  9654.91   99689.39   9537.30   109.056 4.5946 101.490 4.8803 7.566040       6.702785  
1 1 1 -16 17  11 o 16.002  2.3419 2525.06    702.283   3990.08    1013.51   1171.97    974.023   20.152  2.6698 11.360  3.7880 8.791874       4.634289  
1 1 1 -16 17  12 o 70.342  2.7405 47851.30   3715.75   47851.30   3715.75   0.0000     0.0000    70.342  2.7405 ?       ?      0.000000       2.740510  
1 1 1 -16 17  13 o 80.362  2.9015 62440.38   4495.56   62440.38   4495.56   0.0000     0.0000    80.362  2.9015 ?       ?      0.000000       2.901464  
1 1 1 -16 17  14 o 99.596  3.2403 95882.59   6224.06   95882.59   6224.06   0.0000     0.0000    99.596  3.2403 ?       ?      0.000000       3.240277  
1 1 1 -16 17  15 o 32.435  2.2793 10208.52   1418.62   10208.52   1418.62   0.0000     0.0000    32.435  2.2793 ?       ?      0.000000       2.279279  
1 1 1 -16 17  16 o 48.488  2.4229 22759.02   2261.59   22759.02   2261.59   0.0000     0.0000    48.488  2.4229 ?       ?      0.000000       2.422857  
1 1 1 -16 17  17 o 89.042  3.0362 76647.56   5213.37   76647.56   5213.37   0.0000     0.0000    89.042  3.0362 ?       ?      0.000000       3.036183  
1 1 1 -16 17  18 o 70.147  2.7112 47584.10   3665.91   47584.10   3665.91   0.0000     0.0000    70.147  2.7112 ?       ?      0.000000       2.711212  
1 1 1 -16 18  1  o 52.620  3.5684 26859.37   3604.73   0.0000     0.0000    26859.37   3604.73   ?       ?      52.620  3.5684 0.000000       3.568356  
1 1 1 -16 18  2  o 90.151  3.0680 78567.90   5333.55   72727.05   7511.83   84505.99   7574.10   86.669  4.5035 93.455  4.2074 -6.786598      6.163052  
1 1 1 -16 18  3  o 161.217 4.5238 251166.91  14070.58  249417.91  19871.64  252925.50  19926.08  160.589 6.4204 161.718 6.3928 -1.128128      9.060334  
1 1 1 -16 18  4  o 92.893  3.1184 83416.92   5586.35   83068.84   7881.96   83768.25   7918.76   92.646  4.4181 93.036  4.4200 -0.3899918     6.249441  
1 1 1 -16 18  5  o 95.613  3.1661 88371.29   5838.13   85841.00   8239.06   90922.95   8273.77   94.177  4.5435 96.936  4.4314 -2.759125      6.346688  
1 1 1 -16 18  6  o 126.616 3.7792 154940.50  9230.72   162043.91  13047.36  147822.20  13061.08  129.438 5.2303 123.607 5.4852 5.831200       7.579116  
1 1 1 -16 18  7  o 34.842  2.2987 11773.42   1538.09   11256.98   2174.52   12290.49   2175.85   33.978  3.3577 35.532  3.2053 -1.554188      4.641968  
1 1 1 -16 18  8  o 85.914  2.9861 71359.55   4946.87   69256.22   7005.40   73451.55   6986.50   84.580  4.3029 87.117  4.1647 -2.537292      5.988324  
1 1 1 -16 18  9  o 57.562  2.5330 32056.28   2808.95   32168.75   3993.63   31946.17   3951.60   57.606  3.6079 57.407  3.5822 0.1988144      5.084204  
1 1 1 -16 18  10 o 63.579  2.6121 39098.64   3200.46   40144.99   4567.01   38088.91   4486.35   64.373  3.6891 62.695  3.7221 1.677643       5.240555  
1 1 1 -16 18  11 o 106.749 3.3658 110144.40  6930.03   112780.00  9865.39   107576.90  9736.97   107.969 4.7429 105.441 4.7942 2.527176       6.743909  
1 1 1 -16 18  12 o 59.885  2.5928 34693.81   2991.53   34693.81   2991.53   0.0000     0.0000    59.885  2.5928 ?       ?      0.000000       2.592833  
1 1 1 -16 18  13 o 13.768  2.4524 1885.56    628.130   1885.56    628.130   0.0000     0.0000    13.768  2.4524 ?       ?      0.000000       2.452377  
1 1 1 -16 18  14 o 53.102  2.4932 27288.11   2549.64   27288.11   2549.64   0.0000     0.0000    53.102  2.4932 ?       ?      0.000000       2.493191  
1 1 1 -16 18  15 o 95.834  3.1752 88780.07   5868.48   88780.07   5868.48   0.0000     0.0000    95.834  3.1752 ?       ?      0.000000       3.175238  
1 1 1 -16 18  16 o 13.763  2.5833 1888.99    661.413   1888.99    661.413   0.0000     0.0000    13.763  2.5833 ?       ?      0.000000       2.583325  
1 1 1 -16 18  17 o 64.406  2.6364 40121.89   3272.28   40121.89   3272.28   0.0000     0.0000    64.406  2.6364 ?       ?      0.000000       2.636408  
1 1 1 -16 19  1  o 73.644  2.7877 52444.76   3957.62   50495.76   5562.23   54443.15   5632.26   72.204  4.0046 74.987  3.9027 -2.782829      5.591803  
1 1 1 -16 19  2  o 68.873  2.7139 45875.15   3602.69   44417.46   5062.74   47370.57   5127.83   67.711  3.8880 69.938  3.8110 -2.226105      5.444255  
1 1 1 -16 19  3  o 82.973  2.9428 66561.29   4707.98   65572.09   6631.50   67566.51   6685.00   82.300  4.1861 83.547  4.1563 -1.246895      5.899034  
1 1 1 -16 19  4  f 36.851  2.3358 13165.42   1653.79   14538.29   2327.98   11766.71   2349.78   38.675  3.1440 34.727  3.5538 3.947803       4.744922  
1 1 1 -16 19  5  o 67.789  2.6951 44442.47   3521.18   46734.48   4968.15   42129.02   4991.34   69.470  3.7166 65.935  3.9378 3.534889       5.414759  
1 1 1 -16 19  6  o 76.549  2.8295 56659.42   4175.78   57864.58   5899.93   55449.74   5910.98   77.310  3.9649 75.670  4.0597 1.639732       5.674675  
1 1 1 -16 19  7  o 51.591  2.4584 25759.02   2442.33   23079.00   3453.66   28440.01   3454.30   48.749  3.6960 54.169  3.3179 -5.420322      4.966811  
1 1 1 -16 19  8  o 45.357  2.3863 19919.56   2082.84   17274.46   2954.44   22533.16   2936.80   42.137  3.6671 48.203  3.1724 -6.065807      4.848927  
1 1 1 -16 19  9  o 30.792  2.2736 9205.42    1342.48   8211.71    1898.51   10199.20   1898.58   28.956  3.4637 32.354  3.0755 -3.398472      4.632078  
1 1 1 -16 19  10 o 37.380  2.2969 13543.02   1650.12   11184.69   2353.18   15824.55   2314.55   33.837  3.6593 40.372  2.9899 -6.535141      4.725419  
1 1 1 -16 19  11 o 53.091  2.4614 27275.32   2516.75   30139.69   3593.95   24519.03   3525.50   55.768  3.3525 50.258  3.6574 5.510193       4.961392  
1 1 1 -16 19  12 o 8.7676  2.5595 755.222    460.231   755.222    460.231   0.0000     0.0000    8.7676  2.5595 ?       ?      0.000000       2.559505  
1 1 1 -16 19  13 o 41.215  2.3736 16457.25   1881.26   16457.25   1881.26   0.0000     0.0000    41.215  2.3736 ?       ?      0.000000       2.373558  
1 1 1 -16 19  14 o 91.235  3.0911 80467.30   5438.43   80467.30   5438.43   0.0000     0.0000    91.235  3.0911 ?       ?      0.000000       3.091084  
1 1 1 -16 19  15 o 44.357  2.4015 19054.20   2049.54   19054.20   2049.54   0.0000     0.0000    44.357  2.4015 ?       ?      0.000000       2.401542  
1 1 1 -16 19  16 o 63.154  2.6333 38579.89   3204.65   38579.89   3204.65   0.0000     0.0000    63.154  2.6333 ?       ?      0.000000       2.633302  
1 1 1 -16 20  1  f 81.671  2.9232 64489.16   4603.12   61732.79   6474.15   67307.07   6546.02   79.846  4.2135 83.390  4.0771 -3.543427      5.863124  
1 1 1 -16 20  2  o 136.093 3.9798 178995.09  10448.54  173129.50  14734.81  184927.50  14818.48  133.779 5.7165 138.277 5.5605 -4.497513      7.974752  
1 1 1 -16 20  3  o 57.374  2.5496 31848.02   2817.91   31704.02   3959.82   31995.77   4010.93   57.187  3.6038 57.449  3.6339 -0.2616692     5.117854  
1 1 1 -16 20  4  o 83.137  2.9476 66824.29   4725.04   72837.87   6660.05   60730.00   6704.61   86.760  3.9856 79.183  4.4017 7.577316       5.938008  
1 1 1 -16 20  5  o 77.891  2.8552 58661.96   4287.66   60604.69   6046.38   56696.86   6081.10   79.124  3.9696 76.515  4.1306 2.608643       5.728878  
1 1 1 -16 20  6  o 95.473  3.1620 88111.73   5822.04   83750.04   8226.19   92489.16   8241.03   93.017  4.5936 97.771  4.3756 -4.753937      6.344072  
1 1 1 -16 20  7  o 94.793  3.1460 86862.30   5751.19   88637.08   8138.44   85091.88   8128.40   95.708  4.4151 93.766  4.5020 1.941811       6.305588  
1 1 1 -16 20  8  o 57.656  2.5401 32160.65   2821.38   33151.23   4000.90   31180.77   3979.24   58.485  3.5591 56.708  3.6529 1.777378       5.100124  
1 1 1 -16 20  9  o 46.978  2.3985 21366.00   2168.84   20390.15   3090.04   22313.53   3044.86   45.818  3.5192 47.957  3.3079 -2.139507      4.829778  
1 1 1 -16 20  10 o 68.698  2.6801 45640.00   3548.88   46993.41   5048.57   44317.98   4989.69   69.660  3.7668 67.638  3.8356 2.021851       5.375937  
1 1 1 -16 20  11 o 67.260  2.6563 43751.20   3443.62   45485.23   4897.30   42055.30   4843.17   68.533  3.7141 65.884  3.8229 2.648697       5.329997  
1 1 1 -16 20  12 o 42.463  2.3867 17465.99   1949.37   17465.99   1949.37   0.0000     0.0000    42.463  2.3867 ?       ?      0.000000       2.386734  
1 1 1 -16 20  13 o 31.155  2.3242 9424.42    1388.28   9424.42    1388.28   0.0000     0.0000    31.155  2.3242 ?       ?      0.000000       2.324155  
1 1 1 -16 20  14 o 11.975  2.6224 1439.15    589.651   1439.15    589.651   0.0000     0.0000    11.975  2.6224 ?       ?      0.000000       2.622409  
1 1 1 -16 20  15 o 50.904  2.4599 25079.31   2411.11   25079.31   2411.11   0.0000     0.0000    50.904  2.4599 ?       ?      0.000000       2.459937  
1 1 1 -16 21  1  o 85.764  3.0022 71111.87   4964.91   74746.91   6988.10   67406.61   7055.27   87.886  4.1288 83.435  4.3941 4.450340       6.029523  
1 1 1 -16 21  2  o 106.857 3.3886 110367.20  6983.94   108604.20  9841.21   112155.90  9912.73   105.943 4.8226 107.667 4.7793 -1.723885      6.789664  
1 1 1 -16 21  3  o 36.896  2.3426 13197.77   1660.56   13023.18   2329.65   13378.10   2367.59   36.573  3.3350 37.071  3.3429 -0.4984016     4.722019  
1 1 1 -16 21  4  o 64.053  2.6417 39684.38   3260.77   42239.06   4592.02   37086.04   4631.09   66.040  3.6143 61.851  3.8969 4.189350       5.315000  
1 1 1 -16 21  5  o 104.246 3.3318 105042.40  6699.11   104719.90  9451.55   105368.10  9496.57   104.033 4.7167 104.354 4.7245 -0.3217621     6.675910  
1 1 1 -16 21  6  o 48.168  2.4295 22460.90   2252.70   24448.18   3175.24   20446.97   3196.46   50.210  3.2927 45.873  3.6379 4.337570       4.906803  
1 1 1 -16 21  7  o 85.151  2.9690 70097.41   4874.84   69105.86   6895.49   71088.13   6892.65   84.491  4.2395 85.701  4.1772 -1.209297      5.951645  
1 1 1 -16 21  8  o 31.025  2.2715 9344.06    1351.54   8485.06    1921.19   10185.71   1901.69   29.443  3.4438 32.332  3.0829 -2.889107      4.622128  
1 1 1 -16 21  9  o 40.571  2.3273 15946.14   1815.83   14915.15   2587.09   16947.21   2549.26   39.150  3.4573 41.773  3.1840 -2.623001      4.700111  
1 1 1 -16 21  10 o 44.114  2.3683 18845.19   2010.20   20434.94   2855.44   17283.18   2830.42   45.889  3.2430 42.161  3.5080 3.727333       4.777322  
1 1 1 -16 21  11 o 52.321  2.4934 26493.27   2512.13   26493.27   2512.13   0.0000     0.0000    52.321  2.4934 ?       ?      0.000000       2.493383  
1 1 1 -16 21  12 o 61.349  2.6098 36407.94   3085.02   36407.94   3085.02   0.0000     0.0000    61.349  2.6098 ?       ?      0.000000       2.609850  
1 1 1 -16 21  13 o 65.396  2.6604 41364.04   3352.91   41364.04   3352.91   0.0000     0.0000    65.396  2.6604 ?       ?      0.000000       2.660402  
1 1 1 -16 22  1  o 33.618  2.3491 10966.57   1515.56   10665.47   2119.16   11281.81   2168.32   33.064  3.3657 34.017  3.3438 -0.9537201     4.744318  
1 1 1 -16 22  2  o 86.885  3.0201 72980.98   5059.85   72990.96   7125.58   72970.84   7186.22   86.838  4.2619 86.825  4.2991 0.1383972E-01  6.053644  
1 1 1 -16 22  3  o 39.777  2.3693 15331.98   1811.80   15189.96   2548.19   15477.18   2576.57   39.519  3.3710 39.893  3.3761 -0.3741493     4.770899  
1 1 1 -16 22  4  o 60.463  2.5940 35364.84   3021.88   37156.27   4258.62   33548.01   4288.70   61.929  3.5760 58.821  3.7957 3.108070       5.214873  
1 1 1 -16 22  5  o 60.410  2.5857 35303.27   3009.66   31626.62   4242.08   39029.61   4270.66   57.099  3.8698 63.480  3.4971 -6.380962      5.215860  
1 1 1 -16 22  6  o 60.246  2.5784 35111.98   2992.96   36947.59   4229.45   33270.73   4235.93   61.755  3.5615 58.578  3.7643 3.176746       5.182100  
1 1 1 -16 22  7  o 49.555  2.4360 23769.46   2324.17   26466.32   3287.49   21074.63   3286.25   52.251  3.2744 46.572  3.6838 5.679054       4.928675  
1 1 1 -16 22  8  o 11.806  2.6775 1399.88    596.370   1102.09    811.087   1750.33    879.898   10.809  3.4471 13.218  3.4209 -2.408825      4.856398  
1 1 1 -16 22  9  o 22.424  2.3184 4907.52    989.537   4305.19    1402.53   5504.54    1396.32   20.815  3.6204 23.670  3.1313 -2.855139      4.786716  
1 1 1 -16 22  10 o 41.312  2.3533 16533.24   1869.72   15721.52   2664.89   17320.21   2623.95   40.201  3.4663 42.228  3.2424 -2.026791      4.746393  
1 1 1 -16 22  11 f 62.670  2.6251 37991.18   3170.13   37991.18   3170.13   0.0000     0.0000    62.670  2.6251 ?       ?      0.000000       2.625123  
1 1 1 -16 22  12 o 30.762  2.3323 9189.94    1375.26   9189.94    1375.26   0.0000     0.0000    30.762  2.3323 ?       ?      0.000000       2.332344  
1 1 1 -16 23  1  o 49.499  2.4699 23717.98   2353.57   23921.93   3297.75   23506.26   3360.03   49.653  3.4607 49.211  3.5596 0.4424400      4.964616  
1 1 1 -16 23  2  o 67.417  2.7016 43957.61   3510.25   45578.17   4934.54   42297.44   4994.48   68.602  3.7388 66.068  3.9322 2.533936       5.425944  
1 1 1 -16 23  3  o 70.781  2.7486 48449.19   3749.99   47683.05   5277.29   49230.61   5329.67   70.163  3.9102 71.297  3.8854 -1.134315      5.512352  
1 1 1 -16 23  4  o 45.070  2.4091 19670.16   2089.23   20197.31   2944.27   19135.55   2965.06   45.611  3.3663 44.380  3.4876 1.231121       4.847165  
1 1 1 -16 23  5  o 46.871  2.4282 21270.22   2190.45   21501.93   3086.50   21035.09   3109.16   47.065  3.4191 46.543  3.4843 0.5212975      4.881680  
1 1 1 -16 23  6  o 93.739  3.1346 84943.46   5666.62   75106.92   8003.29   94831.91   8024.37   88.068  4.7230 99.012  4.2062 -10.94387      6.324405  
1 1 1 -16 23  7  o 50.218  2.4621 24409.44   2380.52   26573.05   3352.64   22209.49   3380.67   52.353  3.3333 47.817  3.6894 4.536297       4.972221  
1 1 1 -16 23  8  o 41.214  2.3653 16455.42   1874.69   14357.24   2667.50   18503.15   2635.23   38.388  3.6417 43.661  3.1464 -5.273941      4.812703  
1 1 1 -16 23  9  o 44.127  2.3688 18856.10   2011.23   17209.55   2865.04   20455.84   2824.02   42.066  3.5601 45.915  3.2049 -3.848484      4.790177  
1 1 1 -16 23  10 o 46.423  2.3875 20864.79   2133.23   24328.07   3055.07   17569.56   2980.02   50.094  3.1743 42.498  3.6668 7.595623       4.849885  
1 1 1 -16 24  1  o 35.200  2.3529 12017.78   1590.30   12114.81   2218.86   11915.29   2280.46   35.267  3.2960 34.961  3.4214 0.3062172      4.750739  
1 1 1 -16 24  2  o 83.551  2.9592 67491.37   4767.21   68409.49   6698.79   66549.24   6785.75   84.068  4.1388 82.909  4.2523 1.159454       5.933898  
1 1 1 -16 24  3  o 16.528  2.4984 2697.45    772.604   3183.22    1098.95   2222.69    1086.41   17.872  3.3057 14.886  3.7744 2.986334       5.017341  
1 1 1 -16 24  4  o 38.579  2.3549 14424.92   1746.11   16751.17   2462.56   12072.75   2476.23   41.536  3.0922 35.165  3.7018 6.370827       4.823317  
1 1 1 -16 24  5  o 19.598  2.6110 3774.52    963.668   4269.29    1301.47   3174.04    1433.78   20.763  3.3605 17.775  4.2370 2.988106       5.407930  
1 1 1 -16 24  6  o 17.961  2.4804 3174.14    837.427   3780.69    1154.64   2500.99    1216.38   19.538  3.1686 15.789  3.9885 3.748676       5.093968  
1 1 1 -16 24  7  o 12.547  2.9208 1581.67    694.471   816.809    950.591   2457.19    1017.03   10.222  3.7194 15.646  3.4580 -5.424175      5.078568  
1 1 1 -16 24  8  o 67.263  2.6708 43756.34   3462.51   45068.34   4907.73   42456.03   4885.81   68.216  3.7397 66.197  3.8382 2.018280       5.358832  
1 1 1 -16 25  1  o 42.411  2.4025 17424.00   1959.72   18476.64   2740.06   16321.69   2803.97   43.620  3.2766 40.957  3.5810 2.663338       4.853827  
1 1 1 -16 25  2  o 38.245  2.3580 14177.32   1733.10   13968.43   2426.21   14394.96   2476.51   37.886  3.3505 38.463  3.3679 -0.5770264     4.750669  
1 1 1 -16 25  3  o 50.083  2.4785 24279.95   2389.81   22923.47   3330.92   25718.89   3430.68   48.592  3.5745 51.492  3.4702 -2.899883      4.981891  
1 1 1 -16 25  4  f 47.336  2.4445 21693.69   2227.05   20589.32   3104.67   22864.27   3196.39   46.042  3.5183 48.540  3.4320 -2.497284      4.914944  
1 1 1 -16 25  5  o 15.275  2.7417 2322.05    779.074   2658.24    1011.84   1832.57    1220.93   16.296  3.3279 13.770  4.2051 2.525328       5.362579  
1 1 1 -16 25  6  o 67.396  2.6787 43928.78   3479.48   43152.16   4905.24   44715.30   4936.37   66.741  3.8217 67.945  3.7769 -1.204453      5.373113  
1 1 1 -16 26  1  f 10.599  3.0216 1110.45    648.539   1138.22    831.838   1067.41    1035.64   10.974  3.4899 11.179  3.9019 -0.2042856     5.234866  
1 1 1 -16 26  2  o 57.615  2.5715 32117.51   2854.00   30227.06   3972.19   34134.85   4103.34   55.827  3.7053 59.348  3.5971 -3.520645      5.164107  
1 1 1 -16 26  3  o 56.594  2.5520 30990.55   2782.03   30172.28   3881.30   31855.19   3989.72   55.782  3.6225 57.322  3.6226 -1.540932      5.123055  
1 1 1 -15 -18 10 o 17.699  2.9811 3107.94    982.768   3107.94    982.768   0.0000     0.0000    17.699  2.9811 ?       ?      0.000000       2.981070  
1 1 1 -15 -18 11 o 6.7410  2.9032 -74.6630   684.845   -74.6630   684.845   0.0000     0.0000    6.7410  2.9032 ?       ?      0.000000       2.903184  
1 1 1 -15 -18 12 o 9.7411  3.3913 814.036    782.044   814.036    782.044   0.0000     0.0000    9.7411  3.3913 ?       ?      0.000000       3.391254  
1 1 1 -15 -18 13 o 30.722  2.5123 9174.99    1477.56   9174.99    1477.56   0.0000     0.0000    30.722  2.5123 ?       ?      0.000000       2.512261  
1 1 1 -15 -18 14 o 14.923  3.4541 2237.08    975.734   2237.08    975.734   0.0000     0.0000    14.923  3.4541 ?       ?      0.000000       3.454085  
1 1 1 -15 -18 15 o 20.819  2.8064 4261.11    1099.63   4261.11    1099.63   0.0000     0.0000    20.819  2.8064 ?       ?      0.000000       2.806376  
1 1 1 -15 -18 16 o 6.9906  2.9559 21.837     687.110   21.837     687.110   0.0000     0.0000    6.9906  2.9559 ?       ?      0.000000       2.955923  
1 1 1 -15 -18 17 o 14.000  3.4439 1968.13    924.584   1968.13    924.584   0.0000     0.0000    14.000  3.4439 ?       ?      0.000000       3.443857  
1 1 1 -15 -18 18 o 33.189  2.5334 10697.91   1611.51   10697.91   1611.51   0.0000     0.0000    33.189  2.5334 ?       ?      0.000000       2.533431  
1 1 1 -15 -17 6  o 34.274  2.5079 11403.88   1648.50   11403.88   1648.50   0.0000     0.0000    34.274  2.5079 ?       ?      0.000000       2.507888  
1 1 1 -15 -17 7  o 20.059  2.7615 3958.55    1041.40   3958.55    1041.40   0.0000     0.0000    20.059  2.7615 ?       ?      0.000000       2.761507  
1 1 1 -15 -17 8  o 21.946  2.7525 4723.60    1140.98   4723.60    1140.98   0.0000     0.0000    21.946  2.7525 ?       ?      0.000000       2.752522  
1 1 1 -15 -17 9  o 7.2907  2.9875 164.341    670.705   164.341    670.705   0.0000     0.0000    7.2907  2.9875 ?       ?      0.000000       2.987511  
1 1 1 -15 -17 10 o 27.480  2.5480 7354.56    1336.82   7354.56    1336.82   0.0000     0.0000    27.480  2.5480 ?       ?      0.000000       2.547996  
1 1 1 -15 -17 11 o 15.920  3.1809 2534.87    943.740   2534.87    943.740   0.0000     0.0000    15.920  3.1809 ?       ?      0.000000       3.180857  
1 1 1 -15 -17 12 o 19.292  3.0342 3681.23    1093.17   3681.23    1093.17   0.0000     0.0000    19.292  3.0342 ?       ?      0.000000       3.034203  
1 1 1 -15 -17 13 o 16.361  3.1610 2672.99    962.603   2672.99    962.603   0.0000     0.0000    16.361  3.1610 ?       ?      0.000000       3.161019  
1 1 1 -15 -17 14 o 14.959  3.2730 2245.44    919.180   2245.44    919.180   0.0000     0.0000    14.959  3.2730 ?       ?      0.000000       3.273000  
1 1 1 -15 -17 15 o 12.758  3.3902 1627.09    849.469   1627.09    849.469   0.0000     0.0000    12.758  3.3902 ?       ?      0.000000       3.390204  
1 1 1 -15 -17 16 o 16.210  3.1598 2625.01    953.609   2625.01    953.609   0.0000     0.0000    16.210  3.1598 ?       ?      0.000000       3.159791  
1 1 1 -15 -17 17 o 17.363  3.1467 3001.52    1016.30   3001.52    1016.30   0.0000     0.0000    17.363  3.1467 ?       ?      0.000000       3.146677  
1 1 1 -15 -17 18 o 7.1405  3.0655 -63.4519   758.952   -63.4519   758.952   0.0000     0.0000    7.1405  3.0655 ?       ?      0.000000       3.065468  
1 1 1 -15 -17 19 o 9.7062  3.5073 749.741    843.351   749.741    843.351   0.0000     0.0000    9.7062  3.5073 ?       ?      0.000000       3.507336  
1 1 1 -15 -17 20 o 9.5571  3.4949 704.258    840.812   704.258    840.812   0.0000     0.0000    9.5571  3.4949 ?       ?      0.000000       3.494877  
1 1 1 -15 -17 21 o 27.093  2.1434 7132.26    1112.34   7132.26    1112.34   0.0000     0.0000    27.093  2.1434 ?       ?      0.000000       2.143375  
1 1 1 -15 -17 22 o 23.864  2.3872 5554.26    1085.43   5554.26    1085.43   0.0000     0.0000    23.864  2.3872 ?       ?      0.000000       2.387156  
1 1 1 -15 -16 3  o 15.290  3.0104 2336.61    857.273   2336.61    857.273   0.0000     0.0000    15.290  3.0104 ?       ?      0.000000       3.010416  
1 1 1 -15 -16 4  o 11.735  3.0970 1377.35    711.963   1377.35    711.963   0.0000     0.0000    11.735  3.0970 ?       ?      0.000000       3.097003  
1 1 1 -15 -16 5  o 58.667  2.6099 33300.72   2949.62   33300.72   2949.62   0.0000     0.0000    58.667  2.6099 ?       ?      0.000000       2.609919  
1 1 1 -15 -16 6  o 17.306  2.9130 2971.54    939.045   2971.54    939.045   0.0000     0.0000    17.306  2.9130 ?       ?      0.000000       2.912978  
1 1 1 -15 -16 7  o 31.875  2.5611 9874.10    1563.30   9874.10    1563.30   0.0000     0.0000    31.875  2.5611 ?       ?      0.000000       2.561110  
1 1 1 -15 -16 8  o 6.9365  2.9229 37.936     668.110   37.936     668.110   0.0000     0.0000    6.9365  2.9229 ?       ?      0.000000       2.922941  
1 1 1 -15 -16 9  o 16.182  3.0247 2610.95    910.519   2610.95    910.519   0.0000     0.0000    16.182  3.0247 ?       ?      0.000000       3.024727  
1 1 1 -15 -16 10 o 30.025  2.5134 8765.83    1443.99   8765.83    1443.99   0.0000     0.0000    30.025  2.5134 ?       ?      0.000000       2.513358  
1 1 1 -15 -16 11 o 58.168  2.6354 32738.12   2952.74   32738.12   2952.74   0.0000     0.0000    58.168  2.6354 ?       ?      0.000000       2.635378  
1 1 1 -15 -16 12 o 36.345  2.4454 12812.97   1706.41   12812.97   1706.41   0.0000     0.0000    36.345  2.4454 ?       ?      0.000000       2.445374  
1 1 1 -15 -16 13 o 44.204  2.4804 18927.17   2108.92   18927.17   2108.92   0.0000     0.0000    44.204  2.4804 ?       ?      0.000000       2.480362  
1 1 1 -15 -16 14 o 16.528  3.2936 2731.68    1014.34   2731.68    1014.34   0.0000     0.0000    16.528  3.2936 ?       ?      0.000000       3.293558  
1 1 1 -15 -16 15 o 42.376  2.4754 17398.73   2017.00   17398.73   2017.00   0.0000     0.0000    42.376  2.4754 ?       ?      0.000000       2.475442  
1 1 1 -15 -16 16 o 12.713  3.4511 1611.59    868.853   1611.59    868.853   0.0000     0.0000    12.713  3.4511 ?       ?      0.000000       3.451077  
1 1 1 -15 -16 17 o 27.445  2.6389 7340.36    1381.47   7340.36    1381.47   0.0000     0.0000    27.445  2.6389 ?       ?      0.000000       2.638949  
1 1 1 -15 -16 18 o 9.4790  3.4792 685.364    834.464   685.364    834.464   0.0000     0.0000    9.4790  3.4792 ?       ?      0.000000       3.479167  
1 1 1 -15 -16 19 o 28.320  2.3716 7798.75    1285.19   7798.75    1285.19   0.0000     0.0000    28.320  2.3716 ?       ?      0.000000       2.371623  
1 1 1 -15 -16 20 o 14.030  3.3977 1977.18    910.717   1977.18    910.717   0.0000     0.0000    14.030  3.3977 ?       ?      0.000000       3.397743  
1 1 1 -15 -16 21 o 18.624  2.8563 3426.83    994.585   3426.83    994.585   0.0000     0.0000    18.624  2.8563 ?       ?      0.000000       2.856340  
1 1 1 -15 -16 22 o 12.536  3.2658 1573.65    798.423   1573.65    798.423   0.0000     0.0000    12.536  3.2658 ?       ?      0.000000       3.265798  
1 1 1 -15 -16 23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -16 24 o 18.454  4.2983 3421.40    1503.24   3421.40    1503.24   0.0000     0.0000    18.454  4.2983 ?       ?      0.000000       4.298259  
1 1 1 -15 -15 1  o 36.837  2.4105 13159.15   1705.40   13159.15   1705.40   0.0000     0.0000    36.837  2.4105 ?       ?      0.000000       2.410470  
1 1 1 -15 -15 2  o 8.5776  3.0048 624.604    614.508   624.604    614.508   0.0000     0.0000    8.5776  3.0048 ?       ?      0.000000       3.004782  
1 1 1 -15 -15 3  f 32.550  2.3951 10285.74   1495.00   10285.74   1495.00   0.0000     0.0000    32.550  2.3951 ?       ?      0.000000       2.395066  
1 1 1 -15 -15 4  o 14.267  2.9245 2037.83    778.679   2037.83    778.679   0.0000     0.0000    14.267  2.9245 ?       ?      0.000000       2.924508  
1 1 1 -15 -15 5  o 13.332  3.3507 1783.44    861.551   1783.44    861.551   0.0000     0.0000    13.332  3.3507 ?       ?      0.000000       3.350682  
1 1 1 -15 -15 6  o 17.265  2.8666 2955.59    922.322   2955.59    922.322   0.0000     0.0000    17.265  2.8666 ?       ?      0.000000       2.866644  
1 1 1 -15 -15 7  o 22.084  2.7574 4782.49    1150.43   4782.49    1150.43   0.0000     0.0000    22.084  2.7574 ?       ?      0.000000       2.757390  
1 1 1 -15 -15 8  o 19.857  2.7768 3881.58    1035.79   3881.58    1035.79   0.0000     0.0000    19.857  2.7768 ?       ?      0.000000       2.776810  
1 1 1 -15 -15 9  o 36.652  2.4658 13030.18   1735.22   13030.18   1735.22   0.0000     0.0000    36.652  2.4658 ?       ?      0.000000       2.465839  
1 1 1 -15 -15 10 o 18.722  2.9541 3467.30    1032.70   3467.30    1032.70   0.0000     0.0000    18.722  2.9541 ?       ?      0.000000       2.954104  
1 1 1 -15 -15 11 o 34.915  2.4770 11830.68   1659.40   11830.68   1659.40   0.0000     0.0000    34.915  2.4770 ?       ?      0.000000       2.477049  
1 1 1 -15 -15 12 o 38.534  2.4633 14396.54   1823.54   14396.54   1823.54   0.0000     0.0000    38.534  2.4633 ?       ?      0.000000       2.463326  
1 1 1 -15 -15 13 o 8.4599  3.4075 299.370    855.122   299.370    855.122   0.0000     0.0000    8.4599  3.4075 ?       ?      0.000000       3.407483  
1 1 1 -15 -15 14 o 11.394  3.4359 1261.35    818.662   1261.35    818.662   0.0000     0.0000    11.394  3.4359 ?       ?      0.000000       3.435920  
1 1 1 -15 -15 15 o 31.304  2.4898 9522.48    1492.82   9522.48    1492.82   0.0000     0.0000    31.304  2.4898 ?       ?      0.000000       2.489794  
1 1 1 -15 -15 16 o 13.559  3.4402 1844.05    902.123   1844.05    902.123   0.0000     0.0000    13.559  3.4402 ?       ?      0.000000       3.440192  
1 1 1 -15 -15 17 o 26.203  2.6717 6698.83    1333.09   6698.83    1333.09   0.0000     0.0000    26.203  2.6717 ?       ?      0.000000       2.671698  
1 1 1 -15 -15 18 o 13.238  3.6140 1746.05    949.681   1746.05    949.681   0.0000     0.0000    13.238  3.6140 ?       ?      0.000000       3.614043  
1 1 1 -15 -15 19 o 31.667  2.5627 9746.63    1553.89   9746.63    1553.89   0.0000     0.0000    31.667  2.5627 ?       ?      0.000000       2.562745  
1 1 1 -15 -15 20 o 10.935  3.4743 1130.70    824.590   1130.70    824.590   0.0000     0.0000    10.935  3.4743 ?       ?      0.000000       3.474334  
1 1 1 -15 -15 21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -15 22 o 17.356  4.3731 3022.44    1464.94   3022.44    1464.94   0.0000     0.0000    17.356  4.3731 ?       ?      0.000000       4.373123  
1 1 1 -15 -15 23 o 8.4342  3.3083 392.087    785.757   392.087    785.757   0.0000     0.0000    8.4342  3.3083 ?       ?      0.000000       3.308337  
1 1 1 -15 -15 24 o 11.570  3.5808 1285.28    881.690   1285.28    881.690   0.0000     0.0000    11.570  3.5808 ?       ?      0.000000       3.580829  
1 1 1 -15 -15 25 o 37.254  2.4932 13461.10   1783.39   13461.10   1783.39   0.0000     0.0000    37.254  2.4932 ?       ?      0.000000       2.493177  
1 1 1 -15 -14 1  o 41.024  2.4106 16306.86   1901.42   16306.86   1901.42   0.0000     0.0000    41.024  2.4106 ?       ?      0.000000       2.410626  
1 1 1 -15 -14 2  o 31.917  2.3829 9891.16    1458.15   9891.16    1458.15   0.0000     0.0000    31.917  2.3829 ?       ?      0.000000       2.382874  
1 1 1 -15 -14 3  o 31.942  2.3928 9907.12    1465.30   9907.12    1465.30   0.0000     0.0000    31.942  2.3928 ?       ?      0.000000       2.392796  
1 1 1 -15 -14 4  o 35.231  2.3898 12040.39   1616.35   12040.39   1616.35   0.0000     0.0000    35.231  2.3898 ?       ?      0.000000       2.389790  
1 1 1 -15 -14 5  o 35.376  2.4017 12140.05   1631.07   12140.05   1631.07   0.0000     0.0000    35.376  2.4017 ?       ?      0.000000       2.401669  
1 1 1 -15 -14 6  o 19.271  2.6601 3654.16    963.637   3654.16    963.637   0.0000     0.0000    19.271  2.6601 ?       ?      0.000000       2.660107  
1 1 1 -15 -14 7  o 35.300  2.4681 12090.84   1671.91   12090.84   1671.91   0.0000     0.0000    35.300  2.4681 ?       ?      0.000000       2.468070  
1 1 1 -15 -14 8  o 26.905  2.5016 7050.16    1284.92   7050.16    1284.92   0.0000     0.0000    26.905  2.5016 ?       ?      0.000000       2.501604  
1 1 1 -15 -14 9  o 38.468  2.4773 14347.92   1830.57   14347.92   1830.57   0.0000     0.0000    38.468  2.4773 ?       ?      0.000000       2.477288  
1 1 1 -15 -14 10 o 38.167  2.4835 14125.48   1820.58   14125.48   1820.58   0.0000     0.0000    38.167  2.4835 ?       ?      0.000000       2.483481  
1 1 1 -15 -14 11 o 48.755  2.5188 23014.31   2363.54   23014.31   2363.54   0.0000     0.0000    48.755  2.5188 ?       ?      0.000000       2.518769  
1 1 1 -15 -14 12 o 29.585  2.5317 8513.50    1432.60   8513.50    1432.60   0.0000     0.0000    29.585  2.5317 ?       ?      0.000000       2.531724  
1 1 1 -15 -14 13 o 31.267  2.5090 9500.74    1502.30   9500.74    1502.30   0.0000     0.0000    31.267  2.5090 ?       ?      0.000000       2.508990  
1 1 1 -15 -14 14 o 49.339  2.5155 23566.77   2388.90   23566.77   2388.90   0.0000     0.0000    49.339  2.5155 ?       ?      0.000000       2.515463  
1 1 1 -15 -14 15 o 55.165  2.5671 29448.36   2727.33   29448.36   2727.33   0.0000     0.0000    55.165  2.5671 ?       ?      0.000000       2.567085  
1 1 1 -15 -14 16 o 14.715  3.3731 2175.10    938.037   2175.10    938.037   0.0000     0.0000    14.715  3.3731 ?       ?      0.000000       3.373058  
1 1 1 -15 -14 17 o 46.682  2.5091 21103.69   2253.75   21103.69   2253.75   0.0000     0.0000    46.682  2.5091 ?       ?      0.000000       2.509117  
1 1 1 -15 -14 18 o 32.462  2.5363 10237.44   1577.44   10237.44   1577.44   0.0000     0.0000    32.462  2.5363 ?       ?      0.000000       2.536341  
1 1 1 -15 -14 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -14 20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -14 21 o 62.394  2.6247 37658.04   3155.59   37658.04   3155.59   0.0000     0.0000    62.394  2.6247 ?       ?      0.000000       2.624686  
1 1 1 -15 -14 22 o 12.645  3.2170 1603.63    787.362   1603.63    787.362   0.0000     0.0000    12.645  3.2170 ?       ?      0.000000       3.216972  
1 1 1 -15 -14 23 o 26.597  2.3615 6884.63    1200.36   6884.63    1200.36   0.0000     0.0000    26.597  2.3615 ?       ?      0.000000       2.361457  
1 1 1 -15 -14 24 o 13.301  3.6358 1762.34    960.452   1762.34    960.452   0.0000     0.0000    13.301  3.6358 ?       ?      0.000000       3.635821  
1 1 1 -15 -14 25 o 18.437  3.0348 3369.07    1043.01   3369.07    1043.01   0.0000     0.0000    18.437  3.0348 ?       ?      0.000000       3.034789  
1 1 1 -15 -14 26 o 24.894  3.8806 6127.17    1804.80   6127.17    1804.80   0.0000     0.0000    24.894  3.8806 ?       ?      0.000000       3.880551  
1 1 1 -15 -13 1  o 88.112  3.0434 75056.64   5170.99   75056.64   5170.99   0.0000     0.0000    88.112  3.0434 ?       ?      0.000000       3.043411  
1 1 1 -15 -13 2  o 8.7870  3.0621 661.296    637.705   661.296    637.705   0.0000     0.0000    8.7870  3.0621 ?       ?      0.000000       3.062145  
1 1 1 -15 -13 3  o 25.855  2.4768 6514.22    1221.59   6514.22    1221.59   0.0000     0.0000    25.855  2.4768 ?       ?      0.000000       2.476773  
1 1 1 -15 -13 4  o 31.862  2.4569 9860.96    1500.13   9860.96    1500.13   0.0000     0.0000    31.862  2.4569 ?       ?      0.000000       2.456932  
1 1 1 -15 -13 5  o 108.894 3.4316 114614.00  7207.45   114614.00  7207.45   0.0000     0.0000    108.894 3.4316 ?       ?      0.000000       3.431553  
1 1 1 -15 -13 6  o 39.489  2.4241 15114.45   1839.76   15114.45   1839.76   0.0000     0.0000    39.489  2.4241 ?       ?      0.000000       2.424093  
1 1 1 -15 -13 7  o 66.346  2.6978 42574.86   3449.43   42574.86   3449.43   0.0000     0.0000    66.346  2.6978 ?       ?      0.000000       2.697775  
1 1 1 -15 -13 8  o 34.282  2.4211 11404.74   1592.60   11404.74   1592.60   0.0000     0.0000    34.282  2.4211 ?       ?      0.000000       2.421131  
1 1 1 -15 -13 9  o 33.930  2.5148 11177.49   1636.13   11177.49   1636.13   0.0000     0.0000    33.930  2.5148 ?       ?      0.000000       2.514808  
1 1 1 -15 -13 10 o 38.184  2.4447 14136.49   1793.32   14136.49   1793.32   0.0000     0.0000    38.184  2.4447 ?       ?      0.000000       2.444744  
1 1 1 -15 -13 11 o 34.011  2.4654 11228.47   1608.33   11228.47   1608.33   0.0000     0.0000    34.011  2.4654 ?       ?      0.000000       2.465360  
1 1 1 -15 -13 12 o 44.556  2.4888 19229.43   2133.07   19229.43   2133.07   0.0000     0.0000    44.556  2.4888 ?       ?      0.000000       2.488842  
1 1 1 -15 -13 13 o 14.247  3.3715 2039.27    913.089   2039.27    913.089   0.0000     0.0000    14.247  3.3715 ?       ?      0.000000       3.371475  
1 1 1 -15 -13 14 o 16.233  3.1949 2633.79    965.932   2633.79    965.932   0.0000     0.0000    16.233  3.1949 ?       ?      0.000000       3.194911  
1 1 1 -15 -13 15 o 49.800  2.5208 24009.01   2416.50   24009.01   2416.50   0.0000     0.0000    49.800  2.5208 ?       ?      0.000000       2.520808  
1 1 1 -15 -13 16 o 11.814  3.6176 1347.15    902.840   1347.15    902.840   0.0000     0.0000    11.814  3.6176 ?       ?      0.000000       3.617648  
1 1 1 -15 -13 17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -13 18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -13 19 o 11.421  3.4716 1263.11    833.422   1263.11    833.422   0.0000     0.0000    11.421  3.4716 ?       ?      0.000000       3.471585  
1 1 1 -15 -13 20 o 27.849  2.5771 7553.06    1370.31   7553.06    1370.31   0.0000     0.0000    27.849  2.5771 ?       ?      0.000000       2.577107  
1 1 1 -15 -13 21 o 34.371  2.4969 11467.49   1646.05   11467.49   1646.05   0.0000     0.0000    34.371  2.4969 ?       ?      0.000000       2.496856  
1 1 1 -15 -13 22 o 37.276  2.1685 13462.76   1554.31   13462.76   1554.31   0.0000     0.0000    37.276  2.1685 ?       ?      0.000000       2.168465  
1 1 1 -15 -13 23 o 16.993  3.1946 2879.78    1009.87   2879.78    1009.87   0.0000     0.0000    16.993  3.1946 ?       ?      0.000000       3.194592  
1 1 1 -15 -13 24 o 39.255  2.1354 14923.25   1612.73   14923.25   1612.73   0.0000     0.0000    39.255  2.1354 ?       ?      0.000000       2.135400  
1 1 1 -15 -13 25 o 52.001  2.2499 26160.23   2254.16   26160.23   2254.16   0.0000     0.0000    52.001  2.2499 ?       ?      0.000000       2.249932  
1 1 1 -15 -13 26 o 12.095  4.2741 1222.06    1245.32   1222.06    1245.32   0.0000     0.0000    12.095  4.2741 ?       ?      0.000000       4.274134  
1 1 1 -15 -13 27 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -12 1  o 81.408  2.9223 64075.61   4586.83   64075.61   4586.83   0.0000     0.0000    81.408  2.9223 ?       ?      0.000000       2.922276  
1 1 1 -15 -12 2  o 43.404  2.4563 18249.24   2050.48   18249.24   2050.48   0.0000     0.0000    43.404  2.4563 ?       ?      0.000000       2.456256  
1 1 1 -15 -12 3  o 78.035  2.8844 58880.60   4339.41   58880.60   4339.41   0.0000     0.0000    78.035  2.8844 ?       ?      0.000000       2.884426  
1 1 1 -15 -12 4  o 54.545  2.5476 28790.60   2676.14   28790.60   2676.14   0.0000     0.0000    54.545  2.5476 ?       ?      0.000000       2.547583  
1 1 1 -15 -12 5  o 56.953  2.5771 31384.86   2827.17   31384.86   2827.17   0.0000     0.0000    56.953  2.5771 ?       ?      0.000000       2.577107  
1 1 1 -15 -12 6  o 33.344  2.4693 10794.70   1578.82   10794.70   1578.82   0.0000     0.0000    33.344  2.4693 ?       ?      0.000000       2.469327  
1 1 1 -15 -12 7  o 39.542  2.4664 15156.84   1874.06   15156.84   1874.06   0.0000     0.0000    39.542  2.4664 ?       ?      0.000000       2.466377  
1 1 1 -15 -12 8  o 38.710  2.4292 14526.13   1806.85   14526.13   1806.85   0.0000     0.0000    38.710  2.4292 ?       ?      0.000000       2.429219  
1 1 1 -15 -12 9  o 45.452  2.4758 20007.41   2165.00   20007.41   2165.00   0.0000     0.0000    45.452  2.4758 ?       ?      0.000000       2.475819  
1 1 1 -15 -12 10 o 29.121  2.4864 8248.15    1384.92   8248.15    1384.92   0.0000     0.0000    29.121  2.4864 ?       ?      0.000000       2.486365  
1 1 1 -15 -12 11 o 51.538  2.5171 25709.13   2497.73   25709.13   2497.73   0.0000     0.0000    51.538  2.5171 ?       ?      0.000000       2.517122  
1 1 1 -15 -12 12 o 34.409  2.4380 11489.87   1609.58   11489.87   1609.58   0.0000     0.0000    34.409  2.4380 ?       ?      0.000000       2.438007  
1 1 1 -15 -12 13 o 76.250  2.8428 56219.23   4178.89   56219.23   4178.89   0.0000     0.0000    76.250  2.8428 ?       ?      0.000000       2.842835  
1 1 1 -15 -12 14 o 41.186  2.4822 16438.89   1965.17   16438.89   1965.17   0.0000     0.0000    41.186  2.4822 ?       ?      0.000000       2.482227  
1 1 1 -15 -12 15 o 82.395  4.1870 65724.09   6640.58   65724.09   6640.58   0.0000     0.0000    82.395  4.1870 ?       ?      0.000000       4.186973  
1 1 1 -15 -12 16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -12 17 o 47.932  2.4712 22243.41   2279.78   22243.41   2279.78   0.0000     0.0000    47.932  2.4712 ?       ?      0.000000       2.471195  
1 1 1 -15 -12 18 o 10.810  3.4491 1102.01    811.987   1102.01    811.987   0.0000     0.0000    10.810  3.4491 ?       ?      0.000000       3.449149  
1 1 1 -15 -12 19 o 41.768  2.4656 16904.08   1979.92   16904.08   1979.92   0.0000     0.0000    41.768  2.4656 ?       ?      0.000000       2.465552  
1 1 1 -15 -12 20 o 50.146  2.4754 24340.42   2389.82   24340.42   2389.82   0.0000     0.0000    50.146  2.4754 ?       ?      0.000000       2.475391  
1 1 1 -15 -12 21 o 37.941  2.1197 13943.55   1546.99   13943.55   1546.99   0.0000     0.0000    37.941  2.1197 ?       ?      0.000000       2.119712  
1 1 1 -15 -12 22 o 32.561  2.5029 10298.06   1561.82   10298.06   1561.82   0.0000     0.0000    32.561  2.5029 ?       ?      0.000000       2.502917  
1 1 1 -15 -12 23 o 26.867  2.6012 7035.31    1332.78   7035.31    1332.78   0.0000     0.0000    26.867  2.6012 ?       ?      0.000000       2.601196  
1 1 1 -15 -12 24 o 11.949  3.5436 1395.73    876.336   1395.73    876.336   0.0000     0.0000    11.949  3.5436 ?       ?      0.000000       3.543603  
1 1 1 -15 -12 25 o 31.861  2.1530 9846.75    1316.95   9846.75    1316.95   0.0000     0.0000    31.861  2.1530 ?       ?      0.000000       2.152988  
1 1 1 -15 -12 26 o 35.274  3.5158 12134.00   2363.17   12134.00   2363.17   0.0000     0.0000    35.274  3.5158 ?       ?      0.000000       3.515821  
1 1 1 -15 -12 27 o 24.174  2.4474 5700.78    1126.85   5782.48    1749.39   5642.84    1473.19   24.168  3.8793 23.953  3.2701 0.2155495      5.073699  
1 1 1 -15 -12 28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -11 1  o 39.001  3.3837 14798.16   2523.36   14798.16   2523.36   0.0000     0.0000    39.001  3.3837 ?       ?      0.000000       3.383672  
1 1 1 -15 -11 2  o 35.268  2.4149 12066.77   1634.85   12066.77   1634.85   0.0000     0.0000    35.268  2.4149 ?       ?      0.000000       2.414894  
1 1 1 -15 -11 3  o 33.423  2.3908 10841.77   1532.99   10841.77   1532.99   0.0000     0.0000    33.423  2.3908 ?       ?      0.000000       2.390817  
1 1 1 -15 -11 4  o 51.204  2.5082 25377.27   2472.65   25377.27   2472.65   0.0000     0.0000    51.204  2.5082 ?       ?      0.000000       2.508157  
1 1 1 -15 -11 5  o 66.101  2.6936 42260.21   3431.33   42260.21   3431.33   0.0000     0.0000    66.101  2.6936 ?       ?      0.000000       2.693631  
1 1 1 -15 -11 6  o 76.394  2.8507 56431.14   4198.30   56431.14   4198.30   0.0000     0.0000    76.394  2.8507 ?       ?      0.000000       2.850683  
1 1 1 -15 -11 7  o 62.582  2.6475 37886.00   3192.56   37886.00   3192.56   0.0000     0.0000    62.582  2.6475 ?       ?      0.000000       2.647523  
1 1 1 -15 -11 8  o 44.600  2.4712 19266.00   2120.19   19266.00   2120.19   0.0000     0.0000    44.600  2.4712 ?       ?      0.000000       2.471243  
1 1 1 -15 -11 9  o 11.865  3.3641 1393.29    806.110   1393.29    806.110   0.0000     0.0000    11.865  3.3641 ?       ?      0.000000       3.364085  
1 1 1 -15 -11 10 o 54.179  2.5495 28406.51   2660.08   28406.51   2660.08   0.0000     0.0000    54.179  2.5495 ?       ?      0.000000       2.549505  
1 1 1 -15 -11 11 o 83.741  2.9615 67797.70   4781.90   67797.70   4781.90   0.0000     0.0000    83.741  2.9615 ?       ?      0.000000       2.961549  
1 1 1 -15 -11 12 o 21.422  2.6854 4500.76    1086.61   4500.76    1086.61   0.0000     0.0000    21.422  2.6854 ?       ?      0.000000       2.685389  
1 1 1 -15 -11 13 o 63.518  2.6522 39025.14   3246.14   39025.14   3246.14   0.0000     0.0000    63.518  2.6522 ?       ?      0.000000       2.652164  
1 1 1 -15 -11 14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -11 15 o 27.143  2.3474 7167.25    1218.42   7167.25    1218.42   0.0000     0.0000    27.143  2.3474 ?       ?      0.000000       2.347437  
1 1 1 -15 -11 16 o 27.915  2.3543 7578.09    1257.40   7578.09    1257.40   0.0000     0.0000    27.915  2.3543 ?       ?      0.000000       2.354316  
1 1 1 -15 -11 17 o 18.790  2.5098 3469.88    888.002   3469.88    888.002   0.0000     0.0000    18.790  2.5098 ?       ?      0.000000       2.509837  
1 1 1 -15 -11 18 o 18.061  2.9364 3231.27    989.058   3231.27    989.058   0.0000     0.0000    18.061  2.9364 ?       ?      0.000000       2.936350  
1 1 1 -15 -11 19 o 79.563  2.8840 61205.03   4424.06   61205.03   4424.06   0.0000     0.0000    79.563  2.8840 ?       ?      0.000000       2.884042  
1 1 1 -15 -11 20 o 42.277  2.4700 17317.46   2007.89   17317.46   2007.89   0.0000     0.0000    42.277  2.4700 ?       ?      0.000000       2.470036  
1 1 1 -15 -11 21 o 37.871  2.4627 13907.20   1791.39   13907.20   1791.39   0.0000     0.0000    37.871  2.4627 ?       ?      0.000000       2.462742  
1 1 1 -15 -11 22 o 49.533  2.2041 23737.89   2103.15   23737.89   2103.15   0.0000     0.0000    49.533  2.2041 ?       ?      0.000000       2.204128  
1 1 1 -15 -11 23 o 24.559  2.6748 5893.24    1248.17   5893.24    1248.17   0.0000     0.0000    24.559  2.6748 ?       ?      0.000000       2.674808  
1 1 1 -15 -11 24 o 20.390  2.8943 4095.11    1107.73   4095.11    1107.73   0.0000     0.0000    20.390  2.8943 ?       ?      0.000000       2.894258  
1 1 1 -15 -11 25 o 21.907  2.4857 4693.67    1033.07   4693.67    1033.07   0.0000     0.0000    21.907  2.4857 ?       ?      0.000000       2.485741  
1 1 1 -15 -11 26 o 23.084  3.9224 5288.91    1686.07   5288.91    1686.07   0.0000     0.0000    23.084  3.9224 ?       ?      0.000000       3.922397  
1 1 1 -15 -11 27 o 43.612  2.4768 18425.48   2077.53   21288.97   2921.56   15496.34   2954.85   46.842  3.2498 39.871  3.8868 6.970581       5.066342  
1 1 1 -15 -11 28 o 18.446  4.2699 3418.12    1490.98   0.0000     0.0000    3418.12    1490.98   ?       ?      18.446  4.2699 0.000000       4.269887  
1 1 1 -15 -10 1  o 18.634  2.6573 3420.73    929.237   3420.73    929.237   0.0000     0.0000    18.634  2.6573 ?       ?      0.000000       2.657349  
1 1 1 -15 -10 2  o 37.875  2.3903 13906.94   1739.43   13906.94   1739.43   0.0000     0.0000    37.875  2.3903 ?       ?      0.000000       2.390262  
1 1 1 -15 -10 3  f 65.172  2.6716 41082.14   3355.36   41082.14   3355.36   0.0000     0.0000    65.172  2.6716 ?       ?      0.000000       2.671584  
1 1 1 -15 -10 4  o 33.020  2.4084 10584.00   1525.25   10584.00   1525.25   0.0000     0.0000    33.020  2.4084 ?       ?      0.000000       2.408435  
1 1 1 -15 -10 5  o 45.376  2.4613 19940.48   2148.77   19940.48   2148.77   0.0000     0.0000    45.376  2.4613 ?       ?      0.000000       2.461267  
1 1 1 -15 -10 6  o 53.869  2.5420 28083.16   2637.03   28083.16   2637.03   0.0000     0.0000    53.869  2.5420 ?       ?      0.000000       2.541975  
1 1 1 -15 -10 7  o 148.087 4.2398 211927.09  12112.64  211927.09  12112.64  0.0000     0.0000    148.087 4.2398 ?       ?      0.000000       4.239756  
1 1 1 -15 -10 8  o 66.455  2.7001 42713.80   3458.01   42713.80   3458.01   0.0000     0.0000    66.455  2.7001 ?       ?      0.000000       2.700074  
1 1 1 -15 -10 9  o 92.031  3.1123 81877.83   5523.62   81877.83   5523.62   0.0000     0.0000    92.031  3.1123 ?       ?      0.000000       3.112319  
1 1 1 -15 -10 10 o 45.135  2.4840 19730.92   2156.82   19730.92   2156.82   0.0000     0.0000    45.135  2.4840 ?       ?      0.000000       2.483961  
1 1 1 -15 -10 11 o 138.313 4.0225 184882.30  10733.26  184882.30  10733.26  0.0000     0.0000    138.313 4.0225 ?       ?      0.000000       4.022531  
1 1 1 -15 -10 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -10 13 o 92.022  3.1024 81860.79   5505.55   81860.79   5505.55   0.0000     0.0000    92.022  3.1024 ?       ?      0.000000       3.102421  
1 1 1 -15 -10 14 o 43.618  2.3862 18426.15   2002.37   18426.15   2002.37   0.0000     0.0000    43.618  2.3862 ?       ?      0.000000       2.386183  
1 1 1 -15 -10 15 o 6.1392  2.5410 88.692     491.614   88.692     491.614   0.0000     0.0000    6.1392  2.5410 ?       ?      0.000000       2.540950  
1 1 1 -15 -10 16 o 28.525  2.3418 7909.96    1278.72   7909.96    1278.72   0.0000     0.0000    28.525  2.3418 ?       ?      0.000000       2.341833  
1 1 1 -15 -10 17 o 26.075  2.3621 6619.01    1176.58   6619.01    1176.58   0.0000     0.0000    26.075  2.3621 ?       ?      0.000000       2.362112  
1 1 1 -15 -10 18 o 89.051  3.0281 76661.08   5199.98   76661.08   5199.98   0.0000     0.0000    89.051  3.0281 ?       ?      0.000000       3.028085  
1 1 1 -15 -10 19 o 130.424 3.9803 164407.70  10013.75  164407.70  10013.75  0.0000     0.0000    130.424 3.9803 ?       ?      0.000000       3.980308  
1 1 1 -15 -10 20 o 54.678  2.5481 28930.93   2683.20   28930.93   2683.20   0.0000     0.0000    54.678  2.5481 ?       ?      0.000000       2.548052  
1 1 1 -15 -10 21 o 99.535  3.2272 95764.92   6195.23   95764.92   6195.23   0.0000     0.0000    99.535  3.2272 ?       ?      0.000000       3.227207  
1 1 1 -15 -10 22 f 36.926  2.1431 13210.73   1521.75   13210.73   1521.75   0.0000     0.0000    36.926  2.1431 ?       ?      0.000000       2.143144  
1 1 1 -15 -10 23 o 73.437  2.7756 52149.56   3929.29   52149.56   3929.29   0.0000     0.0000    73.437  2.7756 ?       ?      0.000000       2.775564  
1 1 1 -15 -10 24 o 40.785  2.4574 16120.10   1926.54   16120.10   1926.54   0.0000     0.0000    40.785  2.4574 ?       ?      0.000000       2.457368  
1 1 1 -15 -10 25 o 7.7133  3.2478 51.322     823.855   51.322     823.855   0.0000     0.0000    7.7133  3.2478 ?       ?      0.000000       3.247789  
1 1 1 -15 -10 26 o 33.441  3.4770 10915.22   2212.78   10915.22   2212.78   0.0000     0.0000    33.441  3.4770 ?       ?      0.000000       3.477011  
1 1 1 -15 -10 27 o 41.027  3.4424 16368.02   2702.41   16368.02   2702.41   0.0000     0.0000    41.027  3.4424 ?       ?      0.000000       3.442435  
1 1 1 -15 -10 28 o 23.404  2.4548 5347.10    1093.00   4942.74    1677.69   5645.28    1440.69   22.280  4.0482 23.968  3.1917 -1.688276      5.155099  
1 1 1 -15 -10 29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -9  1  o 35.623  2.3995 12308.98   1641.12   12308.98   1641.12   0.0000     0.0000    35.623  2.3995 ?       ?      0.000000       2.399517  
1 1 1 -15 -9  2  o 37.577  2.3868 13689.65   1723.10   13689.65   1723.10   0.0000     0.0000    37.577  2.3868 ?       ?      0.000000       2.386766  
1 1 1 -15 -9  3  f 86.270  3.0063 71951.95   5000.92   71951.95   5000.92   0.0000     0.0000    86.270  3.0063 ?       ?      0.000000       3.006261  
1 1 1 -15 -9  4  o 76.481  2.8545 56560.31   4208.77   56560.31   4208.77   0.0000     0.0000    76.481  2.8545 ?       ?      0.000000       2.854529  
1 1 1 -15 -9  5  o 68.419  2.7284 45273.94   3597.93   45273.94   3597.93   0.0000     0.0000    68.419  2.7284 ?       ?      0.000000       2.728447  
1 1 1 -15 -9  6  o 30.761  2.4459 9194.79    1441.05   9194.79    1441.05   0.0000     0.0000    30.761  2.4459 ?       ?      0.000000       2.445880  
1 1 1 -15 -9  7  o 77.531  2.8640 58122.91   4280.85   58122.91   4280.85   0.0000     0.0000    77.531  2.8640 ?       ?      0.000000       2.863977  
1 1 1 -15 -9  8  o 90.299  3.0833 78826.88   5369.06   78826.88   5369.06   0.0000     0.0000    90.299  3.0833 ?       ?      0.000000       3.083343  
1 1 1 -15 -9  9  o 59.996  2.6204 34823.15   3028.83   34823.15   3028.83   0.0000     0.0000    59.996  2.6204 ?       ?      0.000000       2.620434  
1 1 1 -15 -9  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -9  11 o 41.441  2.4679 16641.42   1966.12   16641.42   1966.12   0.0000     0.0000    41.441  2.4679 ?       ?      0.000000       2.467892  
1 1 1 -15 -9  12 o 22.241  2.3880 4831.68    1009.66   4831.68    1009.66   0.0000     0.0000    22.241  2.3880 ?       ?      0.000000       2.387975  
1 1 1 -15 -9  13 o 104.025 3.3280 104597.70  6677.08   104597.70  6677.08   0.0000     0.0000    104.025 3.3280 ?       ?      0.000000       3.327953  
1 1 1 -15 -9  14 o 33.448  2.3309 10855.34   1496.24   10855.34   1496.24   0.0000     0.0000    33.448  2.3309 ?       ?      0.000000       2.330925  
1 1 1 -15 -9  15 o 106.780 3.3670 110207.50  6934.48   110207.50  6934.48   0.0000     0.0000    106.780 3.3670 ?       ?      0.000000       3.366953  
1 1 1 -15 -9  16 o 59.227  2.5577 33935.46   2918.67   33935.46   2918.67   0.0000     0.0000    59.227  2.5577 ?       ?      0.000000       2.557744  
1 1 1 -15 -9  17 o 56.827  2.5236 31243.92   2762.61   31243.92   2762.61   0.0000     0.0000    56.827  2.5236 ?       ?      0.000000       2.523593  
1 1 1 -15 -9  18 o 27.777  1.8046 7481.72    962.812   7481.72    962.812   0.0000     0.0000    27.777  1.8046 ?       ?      0.000000       1.804608  
1 1 1 -15 -9  19 o 46.557  2.4554 20988.05   2199.84   20988.05   2199.84   0.0000     0.0000    46.557  2.4554 ?       ?      0.000000       2.455365  
1 1 1 -15 -9  20 o 32.149  2.1400 10024.43   1321.08   10024.43   1321.08   0.0000     0.0000    32.149  2.1400 ?       ?      0.000000       2.139975  
1 1 1 -15 -9  21 f 68.042  2.6887 44774.73   3526.08   44774.73   3526.08   0.0000     0.0000    68.042  2.6887 ?       ?      0.000000       2.688687  
1 1 1 -15 -9  22 o 56.504  2.2916 30879.85   2495.47   30879.85   2495.47   0.0000     0.0000    56.504  2.2916 ?       ?      0.000000       2.291627  
1 1 1 -15 -9  23 o 50.379  2.4996 24567.46   2424.31   24567.46   2424.31   0.0000     0.0000    50.379  2.4996 ?       ?      0.000000       2.499599  
1 1 1 -15 -9  24 o 30.897  2.2050 9265.08    1307.08   9265.08    1307.08   0.0000     0.0000    30.897  2.2050 ?       ?      0.000000       2.205038  
1 1 1 -15 -9  25 o 34.147  2.4689 11318.12   1617.13   11318.12   1617.13   0.0000     0.0000    34.147  2.4689 ?       ?      0.000000       2.468898  
1 1 1 -15 -9  26 o 27.772  3.0814 7539.18    1624.90   7539.18    1624.90   0.0000     0.0000    27.772  3.0814 ?       ?      0.000000       3.081444  
1 1 1 -15 -9  27 o 15.003  4.3284 2218.45    1323.25   2218.45    1323.25   0.0000     0.0000    15.003  4.3284 ?       ?      0.000000       4.328424  
1 1 1 -15 -9  28 o 13.793  4.3211 1814.68    1279.71   1814.68    1279.71   0.0000     0.0000    13.793  4.3211 ?       ?      0.000000       4.321130  
1 1 1 -15 -9  29 o 28.088  3.5052 7736.29    1860.04   0.0000     0.0000    7736.29    1860.04   ?       ?      28.088  3.5052 0.000000       3.505157  
1 1 1 -15 -8  1  o 115.832 3.5698 129679.30  7976.01   129679.30  7976.01   0.0000     0.0000    115.832 3.5698 ?       ?      0.000000       3.569814  
1 1 1 -15 -8  2  o 56.864  2.5701 31286.94   2815.11   31286.94   2815.11   0.0000     0.0000    56.864  2.5701 ?       ?      0.000000       2.570108  
1 1 1 -15 -8  3  o 44.740  2.4688 19387.26   2124.85   19387.26   2124.85   0.0000     0.0000    44.740  2.4688 ?       ?      0.000000       2.468812  
1 1 1 -15 -8  4  o 82.778  2.9512 66249.36   4710.28   66249.36   4710.28   0.0000     0.0000    82.778  2.9512 ?       ?      0.000000       2.951191  
1 1 1 -15 -8  5  o 123.621 3.7231 147700.00  8878.34   147700.00  8878.34   0.0000     0.0000    123.621 3.7231 ?       ?      0.000000       3.723092  
1 1 1 -15 -8  6  o 70.227  2.7506 47695.73   3723.29   47695.73   3723.29   0.0000     0.0000    70.227  2.7506 ?       ?      0.000000       2.750623  
1 1 1 -15 -8  7  o 86.333  3.0080 72057.17   5007.48   72057.17   5007.48   0.0000     0.0000    86.333  3.0080 ?       ?      0.000000       3.008000  
1 1 1 -15 -8  8  o 52.524  3.5987 26763.55   3628.22   26763.55   3628.22   0.0000     0.0000    52.524  3.5987 ?       ?      0.000000       3.598664  
1 1 1 -15 -8  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -8  10 o 51.487  2.4614 25655.88   2440.29   25655.88   2440.29   0.0000     0.0000    51.487  2.4614 ?       ?      0.000000       2.461352  
1 1 1 -15 -8  11 o 120.808 3.6483 141053.80  8502.02   141053.80  8502.02   0.0000     0.0000    120.808 3.6483 ?       ?      0.000000       3.648344  
1 1 1 -15 -8  12 o 45.521  2.4031 20064.43   2105.08   20064.43   2105.08   0.0000     0.0000    45.521  2.4031 ?       ?      0.000000       2.403095  
1 1 1 -15 -8  13 o 29.773  2.3312 8611.81    1329.69   8611.81    1329.69   0.0000     0.0000    29.773  2.3312 ?       ?      0.000000       2.331180  
1 1 1 -15 -8  14 o 101.234 3.2572 99061.27   6359.74   99061.27   6359.74   0.0000     0.0000    101.234 3.2572 ?       ?      0.000000       3.257225  
1 1 1 -15 -8  15 o 95.961  3.1573 89015.02   5843.16   89015.02   5843.16   0.0000     0.0000    95.961  3.1573 ?       ?      0.000000       3.157280  
1 1 1 -15 -8  16 o 37.394  2.3446 13554.92   1684.63   13554.92   1684.63   0.0000     0.0000    37.394  2.3446 ?       ?      0.000000       2.344610  
1 1 1 -15 -8  17 o 72.498  2.7455 50824.00   3836.92   50824.00   3836.92   0.0000     0.0000    72.498  2.7455 ?       ?      0.000000       2.745457  
1 1 1 -15 -8  18 o 63.222  2.6047 38660.68   3173.36   38660.68   3173.36   0.0000     0.0000    63.222  2.6047 ?       ?      0.000000       2.604676  
1 1 1 -15 -8  19 o 92.411  3.0833 82552.26   5494.98   82552.26   5494.98   0.0000     0.0000    92.411  3.0833 ?       ?      0.000000       3.083343  
1 1 1 -15 -8  20 o 161.478 4.7119 251998.41  14678.23  251998.41  14678.23  0.0000     0.0000    161.478 4.7119 ?       ?      0.000000       4.711883  
1 1 1 -15 -8  21 o 61.513  2.6132 36603.09   3097.24   36603.09   3097.24   0.0000     0.0000    61.513  2.6132 ?       ?      0.000000       2.613170  
1 1 1 -15 -8  22 o 36.814  2.4017 13142.06   1698.18   13142.06   1698.18   0.0000     0.0000    36.814  2.4017 ?       ?      0.000000       2.401713  
1 1 1 -15 -8  23 o 20.016  2.8800 3948.13    1081.27   3948.13    1081.27   0.0000     0.0000    20.016  2.8800 ?       ?      0.000000       2.880025  
1 1 1 -15 -8  24 o 31.021  2.1898 9338.46    1303.45   9338.46    1303.45   0.0000     0.0000    31.021  2.1898 ?       ?      0.000000       2.189817  
1 1 1 -15 -8  25 o 43.221  2.4538 18095.92   2039.72   18095.92   2039.72   0.0000     0.0000    43.221  2.4538 ?       ?      0.000000       2.453785  
1 1 1 -15 -8  26 o 42.269  2.1202 17295.46   1725.23   17295.46   1725.23   0.0000     0.0000    42.269  2.1202 ?       ?      0.000000       2.120246  
1 1 1 -15 -8  27 o 36.903  2.1267 13193.63   1509.23   13193.63   1509.23   0.0000     0.0000    36.903  2.1267 ?       ?      0.000000       2.126709  
1 1 1 -15 -8  28 o 41.316  2.7085 16553.71   2149.19   16553.71   2149.19   0.0000     0.0000    41.316  2.7085 ?       ?      0.000000       2.708510  
1 1 1 -15 -8  29 f 54.526  3.5460 28829.55   3713.69   28829.55   3713.69   0.0000     0.0000    54.526  3.5460 ?       ?      0.000000       3.545973  
1 1 1 -15 -7  1  o 54.525  2.5400 28769.25   2667.23   28769.25   2667.23   0.0000     0.0000    54.525  2.5400 ?       ?      0.000000       2.539994  
1 1 1 -15 -7  2  o 114.362 3.5420 126408.60  7813.30   126408.60  7813.30   0.0000     0.0000    114.362 3.5420 ?       ?      0.000000       3.542001  
1 1 1 -15 -7  3  o 106.964 3.3953 110588.70  7004.84   110588.70  7004.84   0.0000     0.0000    106.964 3.3953 ?       ?      0.000000       3.395331  
1 1 1 -15 -7  4  o 219.683 5.8652 466338.41  24861.09  466338.41  24861.09  0.0000     0.0000    219.683 5.8652 ?       ?      0.000000       5.865206  
1 1 1 -15 -7  5  o 89.670  3.0694 77732.23   5307.48   77732.23   5307.48   0.0000     0.0000    89.670  3.0694 ?       ?      0.000000       3.069397  
1 1 1 -15 -7  6  o 76.464  2.8468 56535.05   4196.44   56535.05   4196.44   0.0000     0.0000    76.464  2.8468 ?       ?      0.000000       2.846766  
1 1 1 -15 -7  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -7  8  o 76.992  2.8500 57317.76   4230.26   57317.76   4230.26   0.0000     0.0000    76.992  2.8500 ?       ?      0.000000       2.849971  
1 1 1 -15 -7  9  o 111.029 3.4979 119152.40  7490.94   119152.40  7490.94   0.0000     0.0000    111.029 3.4979 ?       ?      0.000000       3.497942  
1 1 1 -15 -7  10 o 46.997  2.4130 21383.66   2182.74   21383.66   2182.74   0.0000     0.0000    46.997  2.4130 ?       ?      0.000000       2.413010  
1 1 1 -15 -7  11 o 119.072 3.6126 137030.20  8297.68   137030.20  8297.68   0.0000     0.0000    119.072 3.6126 ?       ?      0.000000       3.612612  
1 1 1 -15 -7  12 o 26.142  2.3301 6651.35    1164.02   6651.35    1164.02   0.0000     0.0000    26.142  2.3301 ?       ?      0.000000       2.330055  
1 1 1 -15 -7  13 o 111.782 3.4613 120770.50  7463.15   120770.50  7463.15   0.0000     0.0000    111.782 3.4613 ?       ?      0.000000       3.461335  
1 1 1 -15 -7  14 o 92.815  3.0560 83273.82   5470.22   83273.82   5470.22   0.0000     0.0000    92.815  3.0560 ?       ?      0.000000       3.055964  
1 1 1 -15 -7  15 o 38.315  2.3449 14228.22   1726.74   14228.22   1726.74   0.0000     0.0000    38.315  2.3449 ?       ?      0.000000       2.344875  
1 1 1 -15 -7  16 o 59.808  2.2712 34589.30   2618.47   34589.30   2618.47   0.0000     0.0000    59.808  2.2712 ?       ?      0.000000       2.271169  
1 1 1 -15 -7  17 o 88.904  2.9597 76405.01   5074.50   76405.01   5074.50   0.0000     0.0000    88.904  2.9597 ?       ?      0.000000       2.959708  
1 1 1 -15 -7  18 o 18.939  2.5231 3524.79    899.895   3524.79    899.895   0.0000     0.0000    18.939  2.5231 ?       ?      0.000000       2.523111  
1 1 1 -15 -7  19 o 125.883 3.7421 153149.30  9087.28   153149.30  9087.28   0.0000     0.0000    125.883 3.7421 ?       ?      0.000000       3.742147  
1 1 1 -15 -7  20 o 102.302 3.2788 101161.50  6469.50   101161.50  6469.50   0.0000     0.0000    102.302 3.2788 ?       ?      0.000000       3.278819  
1 1 1 -15 -7  21 o 85.374  2.9665 70464.45   4883.58   70464.45   4883.58   0.0000     0.0000    85.374  2.9665 ?       ?      0.000000       2.966509  
1 1 1 -15 -7  22 o 48.849  1.9589 23078.59   1844.22   23078.59   1844.22   0.0000     0.0000    48.849  1.9589 ?       ?      0.000000       1.958886  
1 1 1 -15 -7  23 o 35.210  2.4570 12029.00   1660.21   12029.00   1660.21   0.0000     0.0000    35.210  2.4570 ?       ?      0.000000       2.457019  
1 1 1 -15 -7  24 o 73.084  2.6335 51641.94   3710.89   51641.94   3710.89   0.0000     0.0000    73.084  2.6335 ?       ?      0.000000       2.633533  
1 1 1 -15 -7  25 o 60.544  2.5908 35459.46   3022.24   35459.46   3022.24   0.0000     0.0000    60.544  2.5908 ?       ?      0.000000       2.590812  
1 1 1 -15 -7  26 o 28.366  2.5345 7831.66    1373.81   7831.66    1373.81   0.0000     0.0000    28.366  2.5345 ?       ?      0.000000       2.534489  
1 1 1 -15 -7  27 o 48.729  2.4719 22987.07   2318.59   22987.07   2318.59   0.0000     0.0000    48.729  2.4719 ?       ?      0.000000       2.471908  
1 1 1 -15 -7  28 o 31.173  2.4804 9442.68    1480.94   9442.68    1480.94   0.0000     0.0000    31.173  2.4804 ?       ?      0.000000       2.480422  
1 1 1 -15 -7  29 o 22.545  2.5689 4971.44    1098.52   4971.44    1098.52   0.0000     0.0000    22.545  2.5689 ?       ?      0.000000       2.568894  
1 1 1 -15 -6  1  o 54.092  2.5015 28313.34   2606.03   36019.41   3705.95   20775.18   3665.35   60.994  3.1569 46.198  4.1525 14.79583       5.216298  
1 1 1 -15 -6  2  o 112.449 3.4968 122217.00  7584.58   122217.00  7584.58   0.0000     0.0000    112.449 3.4968 ?       ?      0.000000       3.496827  
1 1 1 -15 -6  3  o 136.367 3.9962 179718.09  10512.76  179718.09  10512.76  0.0000     0.0000    136.367 3.9962 ?       ?      0.000000       3.996191  
1 1 1 -15 -6  4  o 109.309 3.4399 115490.00  7252.60   115490.00  7252.60   0.0000     0.0000    109.309 3.4399 ?       ?      0.000000       3.439914  
1 1 1 -15 -6  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -6  6  o 120.345 3.6598 139978.20  8496.05   139978.20  8496.05   0.0000     0.0000    120.345 3.6598 ?       ?      0.000000       3.659846  
1 1 1 -15 -6  7  o 47.078  2.4088 21457.49   2182.80   21457.49   2182.80   0.0000     0.0000    47.078  2.4088 ?       ?      0.000000       2.408847  
1 1 1 -15 -6  8  o 25.164  2.3102 6166.01    1110.18   6166.01    1110.18   0.0000     0.0000    25.164  2.3102 ?       ?      0.000000       2.310220  
1 1 1 -15 -6  9  o 96.662  3.1449 90317.36   5862.90   90317.36   5862.90   0.0000     0.0000    96.662  3.1449 ?       ?      0.000000       3.144891  
1 1 1 -15 -6  10 o 71.509  2.7340 49448.28   3768.68   49448.28   3768.68   0.0000     0.0000    71.509  2.7340 ?       ?      0.000000       2.734018  
1 1 1 -15 -6  11 o 67.407  2.6713 43943.24   3470.50   43943.24   3470.50   0.0000     0.0000    67.407  2.6713 ?       ?      0.000000       2.671270  
1 1 1 -15 -6  12 o 12.768  2.7833 1635.82    666.919   1635.82    666.919   0.0000     0.0000    12.768  2.7833 ?       ?      0.000000       2.783350  
1 1 1 -15 -6  13 o 44.112  1.9734 18826.73   1676.82   18826.73   1676.82   0.0000     0.0000    44.112  1.9734 ?       ?      0.000000       1.973355  
1 1 1 -15 -6  14 o 27.849  2.3446 7542.26    1249.33   7542.26    1249.33   0.0000     0.0000    27.849  2.3446 ?       ?      0.000000       2.344646  
1 1 1 -15 -6  15 o 91.162  3.0641 80337.56   5386.79   80337.56   5386.79   0.0000     0.0000    91.162  3.0641 ?       ?      0.000000       3.064108  
1 1 1 -15 -6  16 o 105.266 3.3562 107105.80  6814.13   107105.80  6814.13   0.0000     0.0000    105.266 3.3562 ?       ?      0.000000       3.356216  
1 1 1 -15 -6  17 o 20.064  2.4836 3946.68    941.795   3946.68    941.795   0.0000     0.0000    20.064  2.4836 ?       ?      0.000000       2.483554  
1 1 1 -15 -6  18 o 123.186 3.7934 146666.59  9013.61   146666.59  9013.61   0.0000     0.0000    123.186 3.7934 ?       ?      0.000000       3.793385  
1 1 1 -15 -6  19 o 77.199  2.6871 57616.25   3999.95   57616.25   3999.95   0.0000     0.0000    77.199  2.6871 ?       ?      0.000000       2.687065  
1 1 1 -15 -6  20 o 63.937  2.3848 39528.73   2939.53   39528.73   2939.53   0.0000     0.0000    63.937  2.3848 ?       ?      0.000000       2.384822  
1 1 1 -15 -6  21 o 47.874  2.4776 22190.21   2282.90   22190.21   2282.90   0.0000     0.0000    47.874  2.4776 ?       ?      0.000000       2.477633  
1 1 1 -15 -6  22 o 45.736  2.1604 20243.79   1902.78   20243.79   1902.78   0.0000     0.0000    45.736  2.1604 ?       ?      0.000000       2.160355  
1 1 1 -15 -6  23 o 61.958  2.6070 37132.94   3112.43   37132.94   3112.43   0.0000     0.0000    61.958  2.6070 ?       ?      0.000000       2.607032  
1 1 1 -15 -6  24 o 19.489  2.9086 3748.57    1061.29   3748.57    1061.29   0.0000     0.0000    19.489  2.9086 ?       ?      0.000000       2.908618  
1 1 1 -15 -6  25 o 22.940  2.4545 5139.45    1070.48   5139.45    1070.48   0.0000     0.0000    22.940  2.4545 ?       ?      0.000000       2.454464  
1 1 1 -15 -6  26 o 67.258  2.6688 43749.61   3459.66   43749.61   3459.66   0.0000     0.0000    67.258  2.6688 ?       ?      0.000000       2.668829  
1 1 1 -15 -6  27 o 31.545  2.1742 9654.25    1316.43   9654.25    1316.43   0.0000     0.0000    31.545  2.1742 ?       ?      0.000000       2.174207  
1 1 1 -15 -6  28 o 64.686  2.6283 40470.71   3276.50   40470.71   3276.50   0.0000     0.0000    64.686  2.6283 ?       ?      0.000000       2.628289  
1 1 1 -15 -6  29 o 16.947  3.1352 2862.19    988.312   2862.19    988.312   0.0000     0.0000    16.947  3.1352 ?       ?      0.000000       3.135193  
1 1 1 -15 -6  30 o 15.100  3.3283 2288.61    944.403   2288.61    944.403   0.0000     0.0000    15.100  3.3283 ?       ?      0.000000       3.328284  
1 1 1 -15 -5  1  o 116.289 3.5575 130703.20  7979.95   141028.20  11294.91  120413.20  11275.82  120.754 4.8533 111.547 5.2491 9.207573       7.148920  
1 1 1 -15 -5  2  o 114.685 3.5801 127126.40  7919.43   113152.10  11423.54  140057.00  10988.63  108.112 5.4894 120.342 4.7375 -12.23011      7.250991  
1 1 1 -15 -5  3  o 161.509 6.3996 252276.50  19921.32  252276.50  19921.32  0.0000     0.0000    161.509 6.3996 ?       ?      0.000000       6.399575  
1 1 1 -15 -5  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -5  5  o 61.326  2.5900 36380.44   3060.51   36380.44   3060.51   0.0000     0.0000    61.326  2.5900 ?       ?      0.000000       2.589974  
1 1 1 -15 -5  6  o 45.952  1.9768 20427.51   1750.14   20427.51   1750.14   0.0000     0.0000    45.952  1.9768 ?       ?      0.000000       1.976761  
1 1 1 -15 -5  7  o 44.079  2.3846 18816.50   2022.36   18816.50   2022.36   0.0000     0.0000    44.079  2.3846 ?       ?      0.000000       2.384595  
1 1 1 -15 -5  8  o 172.257 4.7590 286736.81  15816.23  286736.81  15816.23  0.0000     0.0000    172.257 4.7590 ?       ?      0.000000       4.758976  
1 1 1 -15 -5  9  o 149.968 4.4535 217360.50  12883.85  217360.50  12883.85  0.0000     0.0000    149.968 4.4535 ?       ?      0.000000       4.453470  
1 1 1 -15 -5  10 o 45.889  2.3950 20388.80   2115.10   20388.80   2115.10   0.0000     0.0000    45.889  2.3950 ?       ?      0.000000       2.394985  
1 1 1 -15 -5  11 o 167.101 4.6391 269832.09  14956.14  269832.09  14956.14  0.0000     0.0000    167.101 4.6391 ?       ?      0.000000       4.639065  
1 1 1 -15 -5  12 o 22.654  2.3719 5009.99    1022.36   5009.99    1022.36   0.0000     0.0000    22.654  2.3719 ?       ?      0.000000       2.371926  
1 1 1 -15 -5  13 o 70.501  2.7126 48065.00   3686.41   48065.00   3686.41   0.0000     0.0000    70.501  2.7126 ?       ?      0.000000       2.712633  
1 1 1 -15 -5  14 o 18.306  2.0018 3274.41    696.167   3274.41    696.167   0.0000     0.0000    18.306  2.0018 ?       ?      0.000000       2.001833  
1 1 1 -15 -5  15 o 104.588 3.3150 105729.80  6687.27   105729.80  6687.27   0.0000     0.0000    104.588 3.3150 ?       ?      0.000000       3.315027  
1 1 1 -15 -5  16 o 217.076 5.7809 455336.19  24213.15  455336.19  24213.15  0.0000     0.0000    217.076 5.7809 ?       ?      0.000000       5.780908  
1 1 1 -15 -5  17 o 57.858  2.5294 32386.19   2819.43   32386.19   2819.43   0.0000     0.0000    57.858  2.5294 ?       ?      0.000000       2.529399  
1 1 1 -15 -5  18 o 76.713  2.8060 56901.16   4150.04   56901.16   4150.04   0.0000     0.0000    76.713  2.8060 ?       ?      0.000000       2.805983  
1 1 1 -15 -5  19 o 30.461  3.3321 9066.54    1928.19   9066.54    1928.19   0.0000     0.0000    30.461  3.3321 ?       ?      0.000000       3.332096  
1 1 1 -15 -5  20 o 32.436  2.3108 10210.55   1438.00   10210.55   1438.00   0.0000     0.0000    32.436  2.3108 ?       ?      0.000000       2.310773  
1 1 1 -15 -5  21 o 67.477  2.6741 44034.70   3477.83   44034.70   3477.83   0.0000     0.0000    67.477  2.6741 ?       ?      0.000000       2.674132  
1 1 1 -15 -5  22 o 99.916  3.2318 96499.89   6227.84   96499.89   6227.84   0.0000     0.0000    99.916  3.2318 ?       ?      0.000000       3.231789  
1 1 1 -15 -5  23 o 40.439  2.0974 15833.39   1632.41   15833.39   1632.41   0.0000     0.0000    40.439  2.0974 ?       ?      0.000000       2.097406  
1 1 1 -15 -5  24 o 53.170  2.5031 27358.79   2563.07   27358.79   2563.07   0.0000     0.0000    53.170  2.5031 ?       ?      0.000000       2.503130  
1 1 1 -15 -5  25 o 76.690  2.8098 56867.32   4154.35   56867.32   4154.35   0.0000     0.0000    76.690  2.8098 ?       ?      0.000000       2.809755  
1 1 1 -15 -5  26 o 52.963  2.1983 27133.13   2243.57   27133.13   2243.57   0.0000     0.0000    52.963  2.1983 ?       ?      0.000000       2.198260  
1 1 1 -15 -5  27 o 19.796  2.8608 3862.41    1061.99   3862.41    1061.99   0.0000     0.0000    19.796  2.8608 ?       ?      0.000000       2.860775  
1 1 1 -15 -5  28 o 10.890  3.4571 1122.10    816.597   1122.10    816.597   0.0000     0.0000    10.890  3.4571 ?       ?      0.000000       3.457138  
1 1 1 -15 -5  29 f 20.877  2.6713 4277.27    1052.37   4277.27    1052.37   0.0000     0.0000    20.877  2.6713 ?       ?      0.000000       2.671329  
1 1 1 -15 -5  30 o 32.896  2.4586 10507.70   1550.66   10507.70   1550.66   0.0000     0.0000    32.896  2.4586 ?       ?      0.000000       2.458644  
1 1 1 -15 -4  1  o 52.148  3.5412 26380.30   3545.20   26380.30   3545.20   0.0000     0.0000    52.148  3.5412 ?       ?      0.000000       3.541226  
1 1 1 -15 -4  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -4  3  o 74.365  2.6054 53464.48   3735.94   57300.70   5022.40   48712.39   5589.87   76.959  3.3876 70.908  4.0995 6.051064       5.318041  
1 1 1 -15 -4  4  o 75.045  2.6244 54447.27   3797.70   51789.91   5075.04   57828.88   5725.02   73.147  3.6037 77.292  3.8475 -4.145142      5.271646  
1 1 1 -15 -4  5  o 139.759 4.0459 188766.00  10908.56  188766.00  10908.56  0.0000     0.0000    139.759 4.0459 ?       ?      0.000000       4.045897  
1 1 1 -15 -4  6  o 68.225  2.6903 45015.81   3537.75   45015.81   3537.75   0.0000     0.0000    68.225  2.6903 ?       ?      0.000000       2.690319  
1 1 1 -15 -4  7  o 83.452  2.9421 67330.27   4734.22   67330.27   4734.22   0.0000     0.0000    83.452  2.9421 ?       ?      0.000000       2.942137  
1 1 1 -15 -4  8  o 39.351  2.3434 15005.37   1772.82   15005.37   1772.82   0.0000     0.0000    39.351  2.3434 ?       ?      0.000000       2.343427  
1 1 1 -15 -4  9  o 72.283  2.5790 50515.14   3594.34   50515.14   3594.34   0.0000     0.0000    72.283  2.5790 ?       ?      0.000000       2.579002  
1 1 1 -15 -4  10 o 77.246  3.9918 57770.47   5934.74   57770.47   5934.74   0.0000     0.0000    77.246  3.9918 ?       ?      0.000000       3.991844  
1 1 1 -15 -4  11 o 61.025  2.5754 36023.47   3028.31   36023.47   3028.31   0.0000     0.0000    61.025  2.5754 ?       ?      0.000000       2.575381  
1 1 1 -15 -4  12 o 60.432  2.5651 35327.68   2986.79   35327.68   2986.79   0.0000     0.0000    60.432  2.5651 ?       ?      0.000000       2.565059  
1 1 1 -15 -4  13 o 19.273  2.0078 3625.55    736.356   3625.55    736.356   0.0000     0.0000    19.273  2.0078 ?       ?      0.000000       2.007808  
1 1 1 -15 -4  14 o 26.667  2.3301 6919.06    1187.94   6919.06    1187.94   0.0000     0.0000    26.667  2.3301 ?       ?      0.000000       2.330088  
1 1 1 -15 -4  15 o 52.889  2.4698 27068.88   2515.66   27068.88   2515.66   0.0000     0.0000    52.889  2.4698 ?       ?      0.000000       2.469799  
1 1 1 -15 -4  16 o 85.954  2.9664 71424.41   4916.63   71424.41   4916.63   0.0000     0.0000    85.954  2.9664 ?       ?      0.000000       2.966362  
1 1 1 -15 -4  17 o 39.442  2.3469 15074.75   1779.58   15074.75   1779.58   0.0000     0.0000    39.442  2.3469 ?       ?      0.000000       2.346926  
1 1 1 -15 -4  18 o 48.821  2.4188 23071.24   2273.46   23071.24   2273.46   0.0000     0.0000    48.821  2.4188 ?       ?      0.000000       2.418849  
1 1 1 -15 -4  19 o 119.655 3.7034 138381.41  8547.52   138381.41  8547.52   0.0000     0.0000    119.655 3.7034 ?       ?      0.000000       3.703415  
1 1 1 -15 -4  20 f 64.794  3.7203 40672.75   4635.74   40672.75   4635.74   0.0000     0.0000    64.794  3.7203 ?       ?      0.000000       3.720329  
1 1 1 -15 -4  21 o 120.911 3.6297 141293.91  8465.98   141293.91  8465.98   0.0000     0.0000    120.911 3.6297 ?       ?      0.000000       3.629722  
1 1 1 -15 -4  22 o 99.739  3.2175 96156.67   6189.26   96156.67   6189.26   0.0000     0.0000    99.739  3.2175 ?       ?      0.000000       3.217463  
1 1 1 -15 -4  23 o 36.212  2.0914 12704.56   1456.39   12704.56   1456.39   0.0000     0.0000    36.212  2.0914 ?       ?      0.000000       2.091422  
1 1 1 -15 -4  24 o 77.305  2.7080 57776.13   4036.55   57776.13   4036.55   0.0000     0.0000    77.305  2.7080 ?       ?      0.000000       2.707968  
1 1 1 -15 -4  25 o 50.220  2.4680 24412.00   2386.27   24412.00   2386.27   0.0000     0.0000    50.220  2.4680 ?       ?      0.000000       2.467997  
1 1 1 -15 -4  26 o 30.880  2.4570 9265.92    1453.16   9265.92    1453.16   0.0000     0.0000    30.880  2.4570 ?       ?      0.000000       2.456980  
1 1 1 -15 -4  27 o 50.621  2.4712 24802.57   2408.55   24802.57   2408.55   0.0000     0.0000    50.621  2.4712 ?       ?      0.000000       2.471202  
1 1 1 -15 -4  28 o 14.168  3.3567 2016.55    904.241   2016.55    904.241   0.0000     0.0000    14.168  3.3567 ?       ?      0.000000       3.356727  
1 1 1 -15 -4  29 o 42.350  2.4259 17375.49   1975.76   17375.49   1975.76   0.0000     0.0000    42.350  2.4259 ?       ?      0.000000       2.425874  
1 1 1 -15 -4  30 o 44.360  1.9480 19038.29   1664.79   19038.29   1664.79   0.0000     0.0000    44.360  1.9480 ?       ?      0.000000       1.948026  
1 1 1 -15 -3  1  o 44.441  3.3802 19180.67   2879.28   0.0000     0.0000    19180.67   2879.28   ?       ?      44.441  3.3802 0.000000       3.380224  
1 1 1 -15 -3  2  o 115.096 3.5311 128035.70  7839.46   128935.60  11073.27  127131.40  11100.10  115.447 4.9783 114.633 5.0263 0.8141708      7.074404  
1 1 1 -15 -3  3  o 24.380  2.2522 5788.20    1048.39   6462.54    1482.44   5113.49    1482.86   25.690  3.0473 22.750  3.4860 2.940117       4.630115  
1 1 1 -15 -3  4  o 106.805 3.3599 110259.50  6921.70   113729.30  9776.63   106772.50  9800.93   108.426 4.6801 105.043 4.8444 3.382370       6.735812  
1 1 1 -15 -3  5  o 128.874 3.8099 160512.30  9471.68   164174.30  13385.06  156839.41  13404.92  130.283 5.3311 127.329 5.4641 2.954262       7.633955  
1 1 1 -15 -3  6  o 56.425  2.5174 30804.22   2736.31   30804.22   2736.31   0.0000     0.0000    56.425  2.5174 ?       ?      0.000000       2.517425  
1 1 1 -15 -3  7  o 69.194  2.7033 46302.35   3605.47   46302.35   3605.47   0.0000     0.0000    69.194  2.7033 ?       ?      0.000000       2.703322  
1 1 1 -15 -3  8  o 63.691  2.6197 39236.06   3215.41   39236.06   3215.41   0.0000     0.0000    63.691  2.6197 ?       ?      0.000000       2.619740  
1 1 1 -15 -3  9  o 99.056  3.2187 94845.21   6149.17   94845.21   6149.17   0.0000     0.0000    99.056  3.2187 ?       ?      0.000000       3.218733  
1 1 1 -15 -3  10 o 182.325 4.9843 321228.91  17533.54  321228.91  17533.54  0.0000     0.0000    182.325 4.9843 ?       ?      0.000000       4.984278  
1 1 1 -15 -3  11 o 125.866 3.7451 153109.09  9093.27   153109.09  9093.27   0.0000     0.0000    125.866 3.7451 ?       ?      0.000000       3.745117  
1 1 1 -15 -3  12 o 54.338  2.4805 28570.28   2596.13   28570.28   2596.13   0.0000     0.0000    54.338  2.4805 ?       ?      0.000000       2.480494  
1 1 1 -15 -3  13 o 61.754  2.5782 36888.10   3067.96   36888.10   3067.96   0.0000     0.0000    61.754  2.5782 ?       ?      0.000000       2.578164  
1 1 1 -15 -3  14 o 64.802  2.3823 40603.21   2976.24   40603.21   2976.24   0.0000     0.0000    64.802  2.3823 ?       ?      0.000000       2.382272  
1 1 1 -15 -3  15 o 109.166 3.4011 115185.90  7161.56   115185.90  7161.56   0.0000     0.0000    109.166 3.4011 ?       ?      0.000000       3.401098  
1 1 1 -15 -3  16 o 150.107 4.2567 217747.20  12327.37  217747.20  12327.37  0.0000     0.0000    150.107 4.2567 ?       ?      0.000000       4.256744  
1 1 1 -15 -3  17 o 115.966 3.5996 129980.60  8051.69   129980.60  8051.69   0.0000     0.0000    115.966 3.5996 ?       ?      0.000000       3.599590  
1 1 1 -15 -3  18 o 127.964 3.7795 158252.59  9329.92   158252.59  9329.92   0.0000     0.0000    127.964 3.7795 ?       ?      0.000000       3.779535  
1 1 1 -15 -3  19 o 84.772  2.9367 69474.38   4800.53   69474.38   4800.53   0.0000     0.0000    84.772  2.9367 ?       ?      0.000000       2.936729  
1 1 1 -15 -3  20 o 54.029  2.1568 28231.85   2245.94   28231.85   2245.94   0.0000     0.0000    54.029  2.1568 ?       ?      0.000000       2.156844  
1 1 1 -15 -3  21 o 96.826  3.1457 90623.79   5874.33   90623.79   5874.33   0.0000     0.0000    96.826  3.1457 ?       ?      0.000000       3.145670  
1 1 1 -15 -3  22 o 45.740  2.4083 20257.71   2119.79   20257.71   2119.79   0.0000     0.0000    45.740  2.4083 ?       ?      0.000000       2.408254  
1 1 1 -15 -3  23 o 65.833  2.6480 41917.30   3359.80   41917.30   3359.80   0.0000     0.0000    65.833  2.6480 ?       ?      0.000000       2.648041  
1 1 1 -15 -3  24 o 84.821  2.9389 69555.30   4806.80   69555.30   4806.80   0.0000     0.0000    84.821  2.9389 ?       ?      0.000000       2.938856  
1 1 1 -15 -3  25 o 25.574  2.5489 6378.28    1242.13   6378.28    1242.13   0.0000     0.0000    25.574  2.5489 ?       ?      0.000000       2.548871  
1 1 1 -15 -3  26 f 28.628  2.4857 7973.62    1360.69   7973.62    1360.69   0.0000     0.0000    28.628  2.4857 ?       ?      0.000000       2.485723  
1 1 1 -15 -3  27 o 71.113  2.5774 48895.43   3533.78   48895.43   3533.78   0.0000     0.0000    71.113  2.5774 ?       ?      0.000000       2.577388  
1 1 1 -15 -3  28 o 53.458  2.4896 27654.21   2563.13   27654.21   2563.13   0.0000     0.0000    53.458  2.4896 ?       ?      0.000000       2.489571  
1 1 1 -15 -3  29 o 64.812  2.3512 40613.97   2938.00   40613.97   2938.00   0.0000     0.0000    64.812  2.3512 ?       ?      0.000000       2.351204  
1 1 1 -15 -3  30 o 36.412  2.2765 12852.14   1592.80   12852.14   1592.80   0.0000     0.0000    36.412  2.2765 ?       ?      0.000000       2.276508  
1 1 1 -15 -2  1  o 89.159  3.0391 76848.08   5225.27   83908.66   7366.97   69699.88   7412.54   93.128  4.1063 84.839  4.5407 8.289429       6.122069  
1 1 1 -15 -2  2  o 166.839 4.6406 268985.00  14937.54  277074.91  21101.60  260859.30  21148.23  169.271 6.4670 164.227 6.6820 5.043930       9.299011  
1 1 1 -15 -2  3  o 159.987 4.4836 247349.91  13839.19  249715.41  19546.27  244972.09  19596.97  160.690 6.3109 159.151 6.3890 1.538971       8.980368  
1 1 1 -15 -2  4  o 156.579 4.4060 236925.00  13309.80  243429.91  18803.15  230392.70  18842.72  158.658 6.1484 154.337 6.3353 4.321167       8.828324  
1 1 1 -15 -2  5  o 114.420 3.5682 126538.30  7875.02   115835.30  11350.01  136473.80  10935.47  109.394 5.3890 118.788 4.7766 -9.394157      7.201235  
1 1 1 -15 -2  6  o 98.787  3.2055 94331.70   6107.35   96278.02   8629.73   92378.74   8644.48   99.753  4.4912 97.703  4.5943 2.049850       6.424818  
1 1 1 -15 -2  7  o 54.944  2.4963 29210.59   2641.90   29210.59   2641.90   0.0000     0.0000    54.944  2.4963 ?       ?      0.000000       2.496317  
1 1 1 -15 -2  8  o 107.264 3.3774 111208.50  6987.45   111208.50  6987.45   0.0000     0.0000    107.264 3.3774 ?       ?      0.000000       3.377355  
1 1 1 -15 -2  9  o 149.284 4.2490 215366.50  12237.50  215366.50  12237.50  0.0000     0.0000    149.284 4.2490 ?       ?      0.000000       4.249048  
1 1 1 -15 -2  10 o 86.795  2.9112 72824.13   4872.86   72824.13   4872.86   0.0000     0.0000    86.795  2.9112 ?       ?      0.000000       2.911224  
1 1 1 -15 -2  11 o 63.358  2.3480 38814.62   2867.96   38814.62   2867.96   0.0000     0.0000    63.358  2.3480 ?       ?      0.000000       2.347989  
1 1 1 -15 -2  12 o 161.295 4.5048 251408.59  14018.34  251408.59  14018.34  0.0000     0.0000    161.295 4.5048 ?       ?      0.000000       4.504757  
1 1 1 -15 -2  13 o 63.397  3.6812 38940.43   4487.58   38940.43   4487.58   0.0000     0.0000    63.397  3.6812 ?       ?      0.000000       3.681166  
1 1 1 -15 -2  14 o 127.017 3.8808 155929.50  9508.34   155929.50  9508.34   0.0000     0.0000    127.017 3.8808 ?       ?      0.000000       3.880818  
1 1 1 -15 -2  15 o 56.982  2.2396 31401.28   2459.75   31401.28   2459.75   0.0000     0.0000    56.982  2.2396 ?       ?      0.000000       2.239590  
1 1 1 -15 -2  16 o 277.571 7.7801 744540.88  41663.86  744540.88  41663.86  0.0000     0.0000    277.571 7.7801 ?       ?      0.000000       7.780088  
1 1 1 -15 -2  17 o 164.151 4.5651 260389.91  14457.71  260389.91  14457.71  0.0000     0.0000    164.151 4.5651 ?       ?      0.000000       4.565071  
1 1 1 -15 -2  18 o 96.547  3.1516 90102.60   5868.35   90102.60   5868.35   0.0000     0.0000    96.547  3.1516 ?       ?      0.000000       3.151598  
1 1 1 -15 -2  19 o 23.423  2.3674 5351.75    1056.20   5351.75    1056.20   0.0000     0.0000    23.423  2.3674 ?       ?      0.000000       2.367395  
1 1 1 -15 -2  20 o 110.770 3.4222 118592.20  7311.98   118592.20  7311.98   0.0000     0.0000    110.770 3.4222 ?       ?      0.000000       3.422201  
1 1 1 -15 -2  21 o 87.733  2.9161 74406.02   4933.96   74406.02   4933.96   0.0000     0.0000    87.733  2.9161 ?       ?      0.000000       2.916118  
1 1 1 -15 -2  22 o 95.618  3.1262 88378.42   5765.10   88378.42   5765.10   0.0000     0.0000    95.618  3.1262 ?       ?      0.000000       3.126224  
1 1 1 -15 -2  23 o 84.078  2.9285 68342.42   4747.79   68342.42   4747.79   0.0000     0.0000    84.078  2.9285 ?       ?      0.000000       2.928489  
1 1 1 -15 -2  24 o 88.628  2.9611 75931.91   5061.08   75931.91   5061.08   0.0000     0.0000    88.628  2.9611 ?       ?      0.000000       2.961103  
1 1 1 -15 -2  25 o 18.060  2.7691 3222.63    935.056   3222.63    935.056   0.0000     0.0000    18.060  2.7691 ?       ?      0.000000       2.769093  
1 1 1 -15 -2  26 o 56.041  2.5126 30386.51   2712.42   30386.51   2712.42   0.0000     0.0000    56.041  2.5126 ?       ?      0.000000       2.512630  
1 1 1 -15 -2  27 o 58.264  2.5421 32841.90   2853.53   32841.90   2853.53   0.0000     0.0000    58.264  2.5421 ?       ?      0.000000       2.542133  
1 1 1 -15 -2  28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -2  29 o 51.072  2.3988 25241.58   2359.29   25241.58   2359.29   0.0000     0.0000    51.072  2.3988 ?       ?      0.000000       2.398759  
1 1 1 -15 -2  30 o 8.0290  2.7398 569.609    509.547   569.609    509.547   0.0000     0.0000    8.0290  2.7398 ?       ?      0.000000       2.739791  
1 1 1 -15 -1  1  o 137.389 3.9985 182419.41  10597.89  190822.70  14959.68  173952.91  15015.83  140.469 5.5254 134.094 5.8122 6.374969       8.019469  
1 1 1 -15 -1  2  o 109.846 3.4324 116625.40  7272.46   129081.60  10263.27  104064.00  10306.50  115.528 4.6094 103.684 5.1634 11.84373       6.921504  
1 1 1 -15 -1  3  o 98.671  3.2081 94110.02   6105.08   96009.13   8607.97   92187.86   8660.06   99.613  4.4861 97.601  4.6075 2.012238       6.430728  
1 1 1 -15 -1  4  o 107.162 4.7607 111105.60  9827.85   111105.60  9827.85   0.0000     0.0000    107.162 4.7607 ?       ?      0.000000       4.760740  
1 1 1 -15 -1  5  o 79.081  2.8472 60465.49   4341.19   60825.96   6127.87   60102.29   6150.95   79.266  4.0161 78.790  4.0561 0.4762039      5.707990  
1 1 1 -15 -1  6  o 134.030 4.0540 173619.91  10481.37  161423.30  15458.10  183999.30  14260.07  129.146 6.2162 137.937 5.3634 -8.790863      8.210167  
1 1 1 -15 -1  7  o 77.833  2.8270 58573.52   4242.24   58939.44   5992.95   58206.02   6005.93   78.025  3.9904 77.535  4.0248 0.4900284      5.667651  
1 1 1 -15 -1  8  o 89.229  3.0344 76968.74   5221.34   76968.74   5221.34   0.0000     0.0000    89.229  3.0344 ?       ?      0.000000       3.034437  
1 1 1 -15 -1  9  o 60.369  2.5647 35253.74   2983.17   35253.74   2983.17   0.0000     0.0000    60.369  2.5647 ?       ?      0.000000       2.564651  
1 1 1 -15 -1  10 o 148.266 4.4030 212453.00  12593.22  212453.00  12593.22  0.0000     0.0000    148.266 4.4030 ?       ?      0.000000       4.402998  
1 1 1 -15 -1  11 o 283.951 7.3622 779075.81  40338.08  779075.81  40338.08  0.0000     0.0000    283.951 7.3622 ?       ?      0.000000       7.362206  
1 1 1 -15 -1  12 o 206.126 5.8803 410599.41  23383.91  410599.41  23383.91  0.0000     0.0000    206.126 5.8803 ?       ?      0.000000       5.880291  
1 1 1 -15 -1  13 o 126.251 3.7469 154046.41  9125.56   154046.41  9125.56   0.0000     0.0000    126.251 3.7469 ?       ?      0.000000       3.746931  
1 1 1 -15 -1  14 o 152.042 4.2971 223395.70  12604.63  223395.70  12604.63  0.0000     0.0000    152.042 4.2971 ?       ?      0.000000       4.297066  
1 1 1 -15 -1  15 o 80.924  4.0697 63394.38   6339.76   63394.38   6339.76   0.0000     0.0000    80.924  4.0697 ?       ?      0.000000       4.069699  
1 1 1 -15 -1  16 o 89.745  3.0271 77859.89   5238.88   77859.89   5238.88   0.0000     0.0000    89.745  3.0271 ?       ?      0.000000       3.027055  
1 1 1 -15 -1  17 o 159.357 4.4569 245405.41  13702.65  245405.41  13702.65  0.0000     0.0000    159.357 4.4569 ?       ?      0.000000       4.456861  
1 1 1 -15 -1  18 o 150.269 4.2549 218215.70  12335.22  218215.70  12335.22  0.0000     0.0000    150.269 4.2549 ?       ?      0.000000       4.254861  
1 1 1 -15 -1  19 o 162.835 4.5328 256230.09  14240.39  256230.09  14240.39  0.0000     0.0000    162.835 4.5328 ?       ?      0.000000       4.532815  
1 1 1 -15 -1  20 o 109.395 3.3966 115667.60  7167.19   115667.60  7167.19   0.0000     0.0000    109.395 3.3966 ?       ?      0.000000       3.396637  
1 1 1 -15 -1  21 o 85.453  2.8617 70589.00   4715.98   70589.00   4715.98   0.0000     0.0000    85.453  2.8617 ?       ?      0.000000       2.861739  
1 1 1 -15 -1  22 o 65.756  2.6152 41817.31   3314.39   41817.31   3314.39   0.0000     0.0000    65.756  2.6152 ?       ?      0.000000       2.615202  
1 1 1 -15 -1  23 o 107.608 3.3641 111922.20  6982.50   111922.20  6982.50   0.0000     0.0000    107.608 3.3641 ?       ?      0.000000       3.364100  
1 1 1 -15 -1  24 o 64.656  2.6240 40432.71   3269.64   40432.71   3269.64   0.0000     0.0000    64.656  2.6240 ?       ?      0.000000       2.624002  
1 1 1 -15 -1  25 o 16.682  2.9999 2769.53    930.918   2769.53    930.918   0.0000     0.0000    16.682  2.9999 ?       ?      0.000000       2.999900  
1 1 1 -15 -1  26 o 26.294  2.4867 6735.42    1247.72   6735.42    1247.72   0.0000     0.0000    26.294  2.4867 ?       ?      0.000000       2.486730  
1 1 1 -15 -1  27 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 -1  28 o 10.994  2.7882 1212.40    592.767   1212.40    592.767   0.0000     0.0000    10.994  2.7882 ?       ?      0.000000       2.788207  
1 1 1 -15 -1  29 o 53.696  2.4216 27897.20   2504.64   27897.20   2504.64   0.0000     0.0000    53.696  2.4216 ?       ?      0.000000       2.421564  
1 1 1 -15 0   1  o 260.386 7.2995 655204.62  36670.32  602736.38  57254.89  691697.00  47749.11  249.557 11.914 267.484 9.2575 -17.92738      15.08814  
1 1 1 -15 0   2  o 85.060  2.8652 69943.16   4699.90   66188.39   6417.78   74285.83   6901.93   82.694  4.0308 87.615  4.0904 -4.921051      5.742664  
1 1 1 -15 0   3  o 248.161 7.0503 595136.62  33754.45  584504.50  52591.53  602584.31  44016.85  245.783 11.109 249.642 9.1455 -3.859589      14.38890  
1 1 1 -15 0   4  f 170.050 6.6560 279650.50  21816.29  279650.50  21816.29  0.0000     0.0000    170.050 6.6560 ?       ?      0.000000       6.656030  
1 1 1 -15 0   5  o 88.823  3.0200 76269.59   5172.86   77441.73   7296.57   75085.18   7334.65   89.454  4.2357 88.075  4.3254 1.379021       6.053925  
1 1 1 -15 0   6  o 138.422 4.0088 185172.30  10705.20  182294.80  15127.80  188058.70  15151.11  137.281 5.7186 139.441 5.6379 -2.160400      8.030456  
1 1 1 -15 0   7  o 150.197 4.2638 218007.30  12355.07  222488.80  17464.63  213517.41  17480.79  151.676 5.9740 148.577 6.1053 3.099655       8.541835  
1 1 1 -15 0   8  o 37.836  1.8984 13858.14   1382.69   11657.63   1660.51   18834.05   2496.98   34.656  2.4978 44.066  2.9512 -9.409512      3.866317  
1 1 1 -15 0   9  o 225.789 5.9867 492616.69  26081.66  492616.69  26081.66  0.0000     0.0000    225.789 5.9867 ?       ?      0.000000       5.986691  
1 1 1 -15 0   10 o 65.167  2.6338 41073.79   3307.80   41073.79   3307.80   0.0000     0.0000    65.167  2.6338 ?       ?      0.000000       2.633769  
1 1 1 -15 0   11 f 245.950 6.4583 584512.12  30649.36  584512.12  30649.36  0.0000     0.0000    245.950 6.4583 ?       ?      0.000000       6.458333  
1 1 1 -15 0   12 o 76.386  2.6526 56409.70   3907.13   56409.70   3907.13   0.0000     0.0000    76.386  2.6526 ?       ?      0.000000       2.652603  
1 1 1 -15 0   13 o 138.829 4.0124 186262.70  10746.32  186262.70  10746.32  0.0000     0.0000    138.829 4.0124 ?       ?      0.000000       4.012398  
1 1 1 -15 0   14 o 64.557  2.6112 40308.88   3248.83   40308.88   3248.83   0.0000     0.0000    64.557  2.6112 ?       ?      0.000000       2.611250  
1 1 1 -15 0   15 o 64.363  3.6968 40133.44   4575.78   40133.44   4575.78   0.0000     0.0000    64.363  3.6968 ?       ?      0.000000       3.696821  
1 1 1 -15 0   16 o 96.453  3.1306 89926.77   5823.61   89926.77   5823.61   0.0000     0.0000    96.453  3.1306 ?       ?      0.000000       3.130562  
1 1 1 -15 0   17 o 140.617 4.0466 191087.50  10977.55  191087.50  10977.55  0.0000     0.0000    140.617 4.0466 ?       ?      0.000000       4.046607  
1 1 1 -15 0   18 o 160.647 4.4842 249393.09  13898.46  249393.09  13898.46  0.0000     0.0000    160.647 4.4842 ?       ?      0.000000       4.484239  
1 1 1 -15 0   19 o 108.118 3.3715 112984.40  7030.98   112984.40  7030.98   0.0000     0.0000    108.118 3.3715 ?       ?      0.000000       3.371469  
1 1 1 -15 0   20 o 20.684  1.9432 4167.77    767.122   4167.77    767.122   0.0000     0.0000    20.684  1.9432 ?       ?      0.000000       1.943153  
1 1 1 -15 0   21 o 36.405  2.2938 12848.03   1604.46   12848.03   1604.46   0.0000     0.0000    36.405  2.2938 ?       ?      0.000000       2.293794  
1 1 1 -15 0   22 f 50.661  2.4183 24838.91   2359.13   24838.91   2359.13   0.0000     0.0000    50.661  2.4183 ?       ?      0.000000       2.418272  
1 1 1 -15 0   23 f 84.778  2.9342 69483.73   4796.73   69483.73   4796.73   0.0000     0.0000    84.778  2.9342 ?       ?      0.000000       2.934195  
1 1 1 -15 0   24 o 91.988  3.0650 81798.94   5437.31   81798.94   5437.31   0.0000     0.0000    91.988  3.0650 ?       ?      0.000000       3.064985  
1 1 1 -15 0   25 o 34.785  2.0378 11724.09   1362.94   11724.09   1362.94   0.0000     0.0000    34.785  2.0378 ?       ?      0.000000       2.037772  
1 1 1 -15 0   26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 0   27 o 92.148  3.0477 82082.29   5416.19   82082.29   5416.19   0.0000     0.0000    92.148  3.0477 ?       ?      0.000000       3.047718  
1 1 1 -15 0   28 o 51.914  2.4093 26079.48   2408.86   26079.48   2408.86   0.0000     0.0000    51.914  2.4093 ?       ?      0.000000       2.409272  
1 1 1 -15 0   29 o 55.946  2.4614 30281.64   2652.85   30281.64   2652.85   0.0000     0.0000    55.946  2.4614 ?       ?      0.000000       2.461376  
1 1 1 -15 1   1  o 117.120 3.5732 132575.30  8072.53   136157.80  11384.33  128952.30  11448.51  118.642 4.9797 115.447 5.1479 3.195038       7.162294  
1 1 1 -15 1   2  o 89.446  3.0388 77343.06   5241.51   80436.20   7394.98   74220.24   7430.38   91.172  4.2113 87.561  4.4083 3.611160       6.096570  
1 1 1 -15 1   3  o 75.554  2.7947 55195.49   4070.71   56794.39   5740.36   53578.07   5773.50   76.594  3.8935 74.380  4.0344 2.213676       5.606803  
1 1 1 -15 1   4  o 103.139 3.3041 102823.60  6572.72   104059.80  9305.08   101592.60  9285.41   103.706 4.6580 102.465 4.7050 1.241455       6.620689  
1 1 1 -15 1   5  o 86.971  2.9868 73124.29   5009.13   74214.47   7061.64   72020.20   7106.52   87.569  4.1878 86.257  4.2795 1.311775       5.987644  
1 1 1 -15 1   6  o 117.237 3.5681 132840.30  8069.15   136310.41  11396.01  129351.20  11427.05  118.709 4.9820 115.627 5.1301 3.081940       7.151154  
1 1 1 -15 1   7  o 100.137 3.2224 96924.76   6223.61   106629.60  8818.63   87294.88   8784.49   104.994 4.3586 94.960  4.8058 10.03454       6.487924  
1 1 1 -15 1   8  o 151.318 4.4737 221290.09  13058.99  199308.80  19550.20  238999.70  17548.01  143.495 7.0766 157.219 5.7894 -13.72412      9.143108  
1 1 1 -15 1   9  o 254.706 9.4349 627296.69  46329.30  627296.69  46329.30  0.0000     0.0000    254.706 9.4349 ?       ?      0.000000       9.434924  
1 1 1 -15 1   10 o 55.273  2.4947 29559.83   2656.04   29559.83   2656.04   0.0000     0.0000    55.273  2.4947 ?       ?      0.000000       2.494687  
1 1 1 -15 1   11 o 57.090  2.5163 31533.11   2767.49   31533.11   2767.49   0.0000     0.0000    57.090  2.5163 ?       ?      0.000000       2.516303  
1 1 1 -15 1   12 o 107.176 3.3929 111028.10  7013.83   111028.10  7013.83   0.0000     0.0000    107.176 3.3929 ?       ?      0.000000       3.392922  
1 1 1 -15 1   13 o 185.475 5.0481 332424.31  18065.11  332424.31  18065.11  0.0000     0.0000    185.475 5.0481 ?       ?      0.000000       5.048116  
1 1 1 -15 1   14 o 264.281 6.8888 674881.69  35129.31  674881.69  35129.31  0.0000     0.0000    264.281 6.8888 ?       ?      0.000000       6.888805  
1 1 1 -15 1   15 o 225.858 6.4127 492969.31  27942.67  492969.31  27942.67  0.0000     0.0000    225.858 6.4127 ?       ?      0.000000       6.412730  
1 1 1 -15 1   16 o 132.047 3.8656 168510.80  9847.18   168510.80  9847.18   0.0000     0.0000    132.047 3.8656 ?       ?      0.000000       3.865643  
1 1 1 -15 1   17 o 90.763  3.0381 79634.41   5317.67   79634.41   5317.67   0.0000     0.0000    90.763  3.0381 ?       ?      0.000000       3.038066  
1 1 1 -15 1   18 o 120.367 3.7124 140032.80  8619.23   140032.80  8619.23   0.0000     0.0000    120.367 3.7124 ?       ?      0.000000       3.712355  
1 1 1 -15 1   19 o 51.082  2.4237 25252.85   2384.13   25252.85   2384.13   0.0000     0.0000    51.082  2.4237 ?       ?      0.000000       2.423666  
1 1 1 -15 1   20 o 28.803  2.2803 8061.21    1258.09   8061.21    1258.09   0.0000     0.0000    28.803  2.2803 ?       ?      0.000000       2.280307  
1 1 1 -15 1   21 o 26.933  2.2796 7054.73    1174.58   7054.73    1174.58   0.0000     0.0000    26.933  2.2796 ?       ?      0.000000       2.279583  
1 1 1 -15 1   22 o 85.320  2.9391 70374.04   4835.55   70374.04   4835.55   0.0000     0.0000    85.320  2.9391 ?       ?      0.000000       2.939116  
1 1 1 -15 1   23 o 111.198 3.4824 119515.10  7469.19   119515.10  7469.19   0.0000     0.0000    111.198 3.4824 ?       ?      0.000000       3.482418  
1 1 1 -15 1   24 o 43.389  2.3285 18230.54   1943.93   18230.54   1943.93   0.0000     0.0000    43.389  2.3285 ?       ?      0.000000       2.328466  
1 1 1 -15 1   25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 1   26 o 67.780  2.6280 44427.64   3433.47   44427.64   3433.47   0.0000     0.0000    67.780  2.6280 ?       ?      0.000000       2.628007  
1 1 1 -15 1   27 o 24.118  2.2844 5666.91    1051.29   5666.91    1051.29   0.0000     0.0000    24.118  2.2844 ?       ?      0.000000       2.284360  
1 1 1 -15 1   28 o 70.859  2.6788 48552.33   3659.11   48552.33   3659.11   0.0000     0.0000    70.859  2.6788 ?       ?      0.000000       2.678760  
1 1 1 -15 1   29 o 35.321  2.2670 12096.24   1538.18   12096.24   1538.18   0.0000     0.0000    35.321  2.2670 ?       ?      0.000000       2.266957  
1 1 1 -15 2   1  o 152.031 4.3160 223362.91  12659.00  237105.20  17862.95  209498.20  17942.38  156.589 5.9176 147.160 6.3282 9.429031       8.663916  
1 1 1 -15 2   2  o 95.446  3.1450 88061.77   5789.22   80252.48   8166.16   95952.06   8208.40   91.046  4.6599 99.593  4.2778 -8.546509      6.325627  
1 1 1 -15 2   3  o 73.794  2.5965 52647.83   3694.53   56837.51   5587.62   49393.35   4924.67   76.628  3.7875 71.431  3.5813 5.196640       5.212625  
1 1 1 -15 2   4  o 188.183 7.2539 342456.50  26312.83  0.0000     0.0000    342456.50  26312.83  ?       ?      188.183 7.2539 0.000000       7.253898  
1 1 1 -15 2   5  f 44.011  2.3560 18756.75   1995.13   19677.59   2810.47   17821.26   2832.75   45.025  3.2541 42.821  3.4548 2.203735       4.746017  
1 1 1 -15 2   6  o 179.657 8.0275 312287.19  27781.51  312287.19  27781.51  0.0000     0.0000    179.657 8.0275 ?       ?      0.000000       8.027499  
1 1 1 -15 2   7  o 178.942 4.9033 309420.50  16928.43  311982.69  23929.94  306853.91  23950.90  179.616 6.9116 178.128 6.9759 1.487183       9.820045  
1 1 1 -15 2   8  f 143.327 4.1137 198523.00  11374.82  210745.41  16083.04  186290.20  16089.81  147.625 5.6517 138.767 6.0182 8.858124       8.255958  
1 1 1 -15 2   9  o 37.235  1.7190 13416.34   1232.81   14372.28   1472.66   11177.47   2253.74   38.529  1.9859 33.843  3.4987 4.686344       4.023040  
1 1 1 -15 2   10 o 72.051  2.5768 50191.63   3579.74   50191.63   3579.74   0.0000     0.0000    72.051  2.5768 ?       ?      0.000000       2.576815  
1 1 1 -15 2   11 o 67.389  2.6665 43919.49   3463.43   43919.49   3463.43   0.0000     0.0000    67.389  2.6665 ?       ?      0.000000       2.666523  
1 1 1 -15 2   12 o 138.594 4.0136 185630.70  10731.31  185630.70  10731.31  0.0000     0.0000    138.594 4.0136 ?       ?      0.000000       4.013636  
1 1 1 -15 2   13 o 284.213 7.3650 780513.38  40390.70  780513.38  40390.70  0.0000     0.0000    284.213 7.3650 ?       ?      0.000000       7.365008  
1 1 1 -15 2   14 o 103.264 3.2827 103071.10  6538.29   103071.10  6538.29   0.0000     0.0000    103.264 3.2827 ?       ?      0.000000       3.282744  
1 1 1 -15 2   15 o 147.175 4.1901 209324.91  11897.28  209324.91  11897.28  0.0000     0.0000    147.175 4.1901 ?       ?      0.000000       4.190110  
1 1 1 -15 2   16 o 55.409  2.4831 29704.69   2650.26   29704.69   2650.26   0.0000     0.0000    55.409  2.4831 ?       ?      0.000000       2.483054  
1 1 1 -15 2   17 f 39.404  1.8367 15025.18   1393.85   15025.18   1393.85   0.0000     0.0000    39.404  1.8367 ?       ?      0.000000       1.836730  
1 1 1 -15 2   18 o 62.069  2.5674 37263.59   3070.79   37263.59   3070.79   0.0000     0.0000    62.069  2.5674 ?       ?      0.000000       2.567370  
1 1 1 -15 2   19 o 68.860  2.6639 45854.56   3535.86   45854.56   3535.86   0.0000     0.0000    68.860  2.6639 ?       ?      0.000000       2.663908  
1 1 1 -15 2   20 o 35.160  1.7631 11967.33   1193.36   11967.33   1193.36   0.0000     0.0000    35.160  1.7631 ?       ?      0.000000       1.763099  
1 1 1 -15 2   21 o 35.072  2.2858 11928.10   1539.80   11928.10   1539.80   0.0000     0.0000    35.072  2.2858 ?       ?      0.000000       2.285817  
1 1 1 -15 2   22 o 30.121  1.7452 8790.02    1010.85   8790.02    1010.85   0.0000     0.0000    30.121  1.7452 ?       ?      0.000000       1.745233  
1 1 1 -15 2   23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 2   24 o 25.104  1.6808 6112.57    810.182   6112.57    810.182   0.0000     0.0000    25.104  1.6808 ?       ?      0.000000       1.680822  
1 1 1 -15 2   25 o 83.739  2.9001 67790.79   4682.80   67790.79   4682.80   0.0000     0.0000    83.739  2.9001 ?       ?      0.000000       2.900060  
1 1 1 -15 2   26 o 101.524 3.2292 99626.64   6323.18   99626.64   6323.18   0.0000     0.0000    101.524 3.2292 ?       ?      0.000000       3.229163  
1 1 1 -15 2   27 o 64.594  2.5843 40352.72   3217.19   40352.72   3217.19   0.0000     0.0000    64.594  2.5843 ?       ?      0.000000       2.584257  
1 1 1 -15 2   28 o 87.005  2.9547 73179.47   4957.45   73179.47   4957.45   0.0000     0.0000    87.005  2.9547 ?       ?      0.000000       2.954710  
1 1 1 -15 2   29 o 61.738  2.5424 36866.95   3024.84   36866.95   3024.84   0.0000     0.0000    61.738  2.5424 ?       ?      0.000000       2.542450  
1 1 1 -15 3   1  o 81.503  2.8908 64222.82   4542.83   59314.55   6391.31   69234.51   6458.30   78.261  4.2447 84.583  3.9647 -6.322800      5.808309  
1 1 1 -15 3   2  o 126.992 3.8779 155868.80  9499.37   170197.80  13001.21  139458.50  13913.40  132.666 5.0839 120.026 6.0217 12.63920       7.880786  
1 1 1 -15 3   3  o 168.211 4.6667 273428.41  15145.29  270105.81  21400.56  276762.19  21436.82  167.118 6.6441 169.171 6.5740 -2.052597      9.346786  
1 1 1 -15 3   4  o 126.158 3.7522 153820.80  9131.63   147248.50  12896.52  160428.91  12931.69  123.369 5.4263 128.791 5.2100 -5.422302      7.522518  
1 1 1 -15 3   5  o 102.454 3.2810 101461.90  6483.36   114359.70  9145.86   88433.50   9192.03   108.740 4.3641 95.569  4.9978 13.17081       6.634979  
1 1 1 -15 3   6  o 96.556  3.1637 90119.77   5891.41   94947.19   8312.34   85247.06   8351.23   99.065  4.3555 93.846  4.6222 5.219818       6.350940  
1 1 1 -15 3   7  o 77.394  2.6684 57907.35   3982.30   60039.07   5953.61   56181.37   5357.15   78.755  3.9269 76.190  3.6515 2.564934       5.362246  
1 1 1 -15 3   8  o 28.816  2.2492 8066.94    1241.74   8670.57    1762.92   7472.59    1749.34   29.804  3.1085 27.617  3.3483 2.187479       4.568821  
1 1 1 -15 3   9  o 106.024 3.3604 108653.50  6871.93   122468.90  9646.87   94420.80   9791.50   112.532 4.4477 98.752  5.1521 13.77998       6.806319  
1 1 1 -15 3   10 o 189.794 7.2899 348342.41  26670.28  348342.41  26670.28  0.0000     0.0000    189.794 7.2899 ?       ?      0.000000       7.289922  
1 1 1 -15 3   11 o 156.292 4.4037 236058.00  13278.61  236058.00  13278.61  0.0000     0.0000    156.292 4.4037 ?       ?      0.000000       4.403712  
1 1 1 -15 3   12 o 134.986 3.9373 176094.50  10252.94  176094.50  10252.94  0.0000     0.0000    134.986 3.9373 ?       ?      0.000000       3.937265  
1 1 1 -15 3   13 o 151.389 4.4867 221498.50  13103.02  221498.50  13103.02  0.0000     0.0000    151.389 4.4867 ?       ?      0.000000       4.486692  
1 1 1 -15 3   14 o 246.356 6.4630 586442.88  30722.16  586442.88  30722.16  0.0000     0.0000    246.356 6.4630 ?       ?      0.000000       6.462993  
1 1 1 -15 3   15 o 129.997 3.8222 163320.50  9585.21   163320.50  9585.21   0.0000     0.0000    129.997 3.8222 ?       ?      0.000000       3.822177  
1 1 1 -15 3   16 o 102.272 3.2606 101101.50  6431.69   101101.50  6431.69   0.0000     0.0000    102.272 3.2606 ?       ?      0.000000       3.260560  
1 1 1 -15 3   17 o 106.769 3.3459 110184.00  6890.49   110184.00  6890.49   0.0000     0.0000    106.769 3.3459 ?       ?      0.000000       3.345881  
1 1 1 -15 3   18 o 45.039  2.3598 19640.79   2045.39   19640.79   2045.39   0.0000     0.0000    45.039  2.3598 ?       ?      0.000000       2.359830  
1 1 1 -15 3   19 o 37.172  2.2950 13393.20   1639.45   13393.20   1639.45   0.0000     0.0000    37.172  2.2950 ?       ?      0.000000       2.294960  
1 1 1 -15 3   20 o 58.946  2.5187 33612.32   2860.65   33612.32   2860.65   0.0000     0.0000    58.946  2.5187 ?       ?      0.000000       2.518742  
1 1 1 -15 3   21 o 159.835 4.4602 246877.09  13753.97  246877.09  13753.97  0.0000     0.0000    159.835 4.4602 ?       ?      0.000000       4.460171  
1 1 1 -15 3   22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 3   23 o 21.582  2.2381 4546.19    919.318   4546.19    919.318   0.0000     0.0000    21.582  2.2381 ?       ?      0.000000       2.238089  
1 1 1 -15 3   24 o 8.8369  2.6251 762.974    480.590   762.974    480.590   0.0000     0.0000    8.8369  2.6251 ?       ?      0.000000       2.625071  
1 1 1 -15 3   25 o 55.509  2.4616 29811.54   2632.31   29811.54   2632.31   0.0000     0.0000    55.509  2.4616 ?       ?      0.000000       2.461630  
1 1 1 -15 3   26 o 95.897  3.1243 88894.02   5778.48   88894.02   5778.48   0.0000     0.0000    95.897  3.1243 ?       ?      0.000000       3.124335  
1 1 1 -15 3   27 o 72.736  2.7167 51156.96   3809.41   51156.96   3809.41   0.0000     0.0000    72.736  2.7167 ?       ?      0.000000       2.716701  
1 1 1 -15 3   28 o 31.737  2.2485 9774.98    1369.21   9774.98    1369.21   0.0000     0.0000    31.737  2.2485 ?       ?      0.000000       2.248488  
1 1 1 -15 4   1  o 82.053  2.9103 65092.60   4604.41   75925.97   6482.11   54059.70   6541.53   88.592  3.7975 74.684  4.5571 13.90804       5.932001  
1 1 1 -15 4   2  o 102.596 3.2820 101742.20  6494.31   100443.50  9157.51   103056.20  9211.41   101.884 4.6666 103.205 4.6335 -1.320824      6.576147  
1 1 1 -15 4   3  o 172.021 5.0553 285982.50  16776.12  284425.69  25440.54  287180.41  22315.48  171.454 7.7030 172.325 6.7183 -0.8711700     10.22117  
1 1 1 -15 4   4  o 194.983 5.6167 367411.31  21127.62  383147.41  27856.25  346099.50  32417.78  199.065 7.2582 189.112 8.9013 9.952438       11.48539  
1 1 1 -15 4   5  o 20.564  2.2716 4132.98    887.076   3818.04    1255.34   4447.10    1253.69   19.597  3.4424 21.230  3.1535 -1.632238      4.668514  
1 1 1 -15 4   6  o 61.024  2.2975 36009.58   2702.73   39677.78   4304.64   33622.52   3472.50   64.007  3.4957 58.929  3.0618 5.077843       4.646967  
1 1 1 -15 4   7  o 32.223  2.2604 10075.58   1397.73   9171.95    1975.82   10980.79   1977.55   30.632  3.3970 33.581  3.0837 -2.948872      4.587914  
1 1 1 -15 4   8  o 82.798  2.9085 66278.34   4643.43   62809.55   6563.64   69753.80   6569.97   80.540  4.2348 84.898  4.0186 -4.357780      5.837986  
1 1 1 -15 4   9  o 124.345 3.7104 149431.20  8900.12   154276.30  12589.48  144590.50  12583.88  126.295 5.1726 122.252 5.3429 4.042984       7.436604  
1 1 1 -15 4   10 o 193.801 5.2403 362934.09  19594.71  368288.59  27710.01  357578.81  27712.20  195.158 7.3655 192.290 7.4767 2.866928       10.49533  
1 1 1 -15 4   11 o 115.558 3.6008 129067.90  8025.86   129067.90  8025.86   0.0000     0.0000    115.558 3.6008 ?       ?      0.000000       3.600754  
1 1 1 -15 4   12 o 40.648  2.3364 16007.07   1826.35   16007.07   1826.35   0.0000     0.0000    40.648  2.3364 ?       ?      0.000000       2.336402  
1 1 1 -15 4   13 o 145.669 4.1660 205064.70  11707.64  205064.70  11707.64  0.0000     0.0000    145.669 4.1660 ?       ?      0.000000       4.165986  
1 1 1 -15 4   14 o 192.811 5.5486 359272.81  20639.11  359272.81  20639.11  0.0000     0.0000    192.811 5.5486 ?       ?      0.000000       5.548563  
1 1 1 -15 4   15 o 167.948 4.6504 272573.41  15068.85  272573.41  15068.85  0.0000     0.0000    167.948 4.6504 ?       ?      0.000000       4.650430  
1 1 1 -15 4   16 o 116.032 3.5337 130123.60  7909.18   130123.60  7909.18   0.0000     0.0000    116.032 3.5337 ?       ?      0.000000       3.533712  
1 1 1 -15 4   17 o 140.589 4.0477 191014.20  10978.51  191014.20  10978.51  0.0000     0.0000    140.589 4.0477 ?       ?      0.000000       4.047744  
1 1 1 -15 4   18 o 117.178 3.5532 132706.00  8031.42   132706.00  8031.42   0.0000     0.0000    117.178 3.5532 ?       ?      0.000000       3.553194  
1 1 1 -15 4   19 o 37.389  1.8145 13530.17   1306.26   13530.17   1306.26   0.0000     0.0000    37.389  1.8145 ?       ?      0.000000       1.814500  
1 1 1 -15 4   20 o 77.203  2.7920 57627.64   4155.81   57627.64   4155.81   0.0000     0.0000    77.203  2.7920 ?       ?      0.000000       2.791965  
1 1 1 -15 4   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 4   22 o 47.522  2.3584 21860.66   2157.66   21860.66   2157.66   0.0000     0.0000    47.522  2.3584 ?       ?      0.000000       2.358380  
1 1 1 -15 4   23 o 46.843  2.3498 21241.71   2118.98   21241.71   2118.98   0.0000     0.0000    46.843  2.3498 ?       ?      0.000000       2.349835  
1 1 1 -15 4   24 o 83.024  4.1225 66723.41   6589.18   66723.41   6589.18   0.0000     0.0000    83.024  4.1225 ?       ?      0.000000       4.122468  
1 1 1 -15 4   25 o 56.875  2.4785 31294.45   2715.83   31294.45   2715.83   0.0000     0.0000    56.875  2.4785 ?       ?      0.000000       2.478531  
1 1 1 -15 4   26 o 28.204  2.2451 7729.93    1212.81   7729.93    1212.81   0.0000     0.0000    28.204  2.2451 ?       ?      0.000000       2.245131  
1 1 1 -15 4   27 o 31.833  2.2505 9833.66    1374.62   9833.66    1374.62   0.0000     0.0000    31.833  2.2505 ?       ?      0.000000       2.250547  
1 1 1 -15 4   28 o 37.786  2.2808 13836.78   1656.59   13836.78   1656.59   0.0000     0.0000    37.786  2.2808 ?       ?      0.000000       2.280784  
1 1 1 -15 5   1  o 181.362 4.9584 317847.00  17350.31  308342.31  24498.88  327411.19  24575.39  178.555 7.1190 184.009 6.9280 -5.454193      9.933610  
1 1 1 -15 5   2  o 329.471 8.4607 1048869.00 53789.08  1060541.00 76033.00  1037174.00 76105.55  331.195 11.907 327.516 12.053 3.679047       16.94249  
1 1 1 -15 5   3  o 106.277 3.3554 109172.30  6878.08   110222.90  9708.71   108113.70  9745.53   106.736 4.7217 105.705 4.7864 1.031105       6.723380  
1 1 1 -15 5   4  o 88.067  3.0106 74977.09   5112.82   75649.49   7222.61   74301.71   7238.66   88.410  4.2426 87.615  4.2911 0.7953033      6.034348  
1 1 1 -15 5   5  o 74.633  2.7748 53859.76   3992.45   51915.07   5638.06   55815.68   5654.33   73.215  4.0027 75.930  3.8687 -2.715538      5.566776  
1 1 1 -15 5   6  o 20.113  2.2881 3956.69    872.974   3843.72    1240.97   4067.36    1228.28   19.672  3.3887 20.270  3.2472 -0.5980148     4.693376  
1 1 1 -15 5   7  o 153.954 4.3485 229049.80  12915.96  237313.70  18248.02  220753.30  18283.88  156.653 6.0431 151.070 6.2807 5.582764       8.715893  
1 1 1 -15 5   8  o 139.667 4.2151 188529.91  11356.27  188955.30  15369.21  188018.20  16853.63  139.771 5.7058 139.399 6.2765 0.3721313      8.482393  
1 1 1 -15 5   9  o 113.190 3.4830 123830.40  7604.67   118722.10  10758.10  128932.10  10751.16  110.769 5.0423 115.452 4.8327 -4.683197      6.984233  
1 1 1 -15 5   10 o 285.085 7.3888 785306.12  40645.24  731740.88  57485.14  838856.12  57476.97  275.069 10.843 294.569 10.119 -19.50049      14.83071  
1 1 1 -15 5   11 o 52.945  2.4649 27126.09   2513.42   27126.09   2513.42   0.0000     0.0000    52.945  2.4649 ?       ?      0.000000       2.464937  
1 1 1 -15 5   12 o 36.504  3.2778 12970.63   2286.16   12970.63   2286.16   0.0000     0.0000    36.504  3.2778 ?       ?      0.000000       3.277809  
1 1 1 -15 5   13 o 104.400 3.3144 105351.70  6674.04   105351.70  6674.04   0.0000     0.0000    104.400 3.3144 ?       ?      0.000000       3.314420  
1 1 1 -15 5   14 o 140.574 4.0521 190972.00  10989.17  190972.00  10989.17  0.0000     0.0000    140.574 4.0521 ?       ?      0.000000       4.052134  
1 1 1 -15 5   15 o 123.790 3.6952 148101.70  8823.99   148101.70  8823.99   0.0000     0.0000    123.790 3.6952 ?       ?      0.000000       3.695174  
1 1 1 -15 5   16 o 176.139 4.8344 299803.50  16429.31  299803.50  16429.31  0.0000     0.0000    176.139 4.8344 ?       ?      0.000000       4.834433  
1 1 1 -15 5   17 o 119.189 3.6822 137304.20  8465.54   137304.20  8465.54   0.0000     0.0000    119.189 3.6822 ?       ?      0.000000       3.682231  
1 1 1 -15 5   18 o 73.952  2.7508 52880.79   3921.70   52880.79   3921.70   0.0000     0.0000    73.952  2.7508 ?       ?      0.000000       2.750761  
1 1 1 -15 5   19 o 91.314  2.9981 80601.80   5279.85   80601.80   5279.85   0.0000     0.0000    91.314  2.9981 ?       ?      0.000000       2.998072  
1 1 1 -15 5   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 5   21 o 33.312  2.2361 10763.24   1430.20   10763.24   1430.20   0.0000     0.0000    33.312  2.2361 ?       ?      0.000000       2.236124  
1 1 1 -15 5   22 o 42.055  2.3021 17128.87   1862.59   17128.87   1862.59   0.0000     0.0000    42.055  2.3021 ?       ?      0.000000       2.302146  
1 1 1 -15 5   23 o 65.859  2.6049 41947.55   3306.54   41947.55   3306.54   0.0000     0.0000    65.859  2.6049 ?       ?      0.000000       2.604881  
1 1 1 -15 5   24 o 115.424 3.5050 128763.20  7803.98   128763.20  7803.98   0.0000     0.0000    115.424 3.5050 ?       ?      0.000000       3.505047  
1 1 1 -15 5   25 o 51.545  2.4076 25711.41   2390.02   25711.41   2390.02   0.0000     0.0000    51.545  2.4076 ?       ?      0.000000       2.407591  
1 1 1 -15 5   26 o 83.257  2.8896 67014.41   4639.01   67014.41   4639.01   0.0000     0.0000    83.257  2.8896 ?       ?      0.000000       2.889558  
1 1 1 -15 5   27 f 74.790  2.7469 54084.15   3960.80   54084.15   3960.80   0.0000     0.0000    74.790  2.7469 ?       ?      0.000000       2.746940  
1 1 1 -15 6   1  o 86.090  2.8834 71645.37   4787.15   75502.72   6983.28   68225.63   6575.25   88.331  4.1049 83.959  4.0673 4.372429       5.778737  
1 1 1 -15 6   2  o 138.841 4.1964 186308.70  11239.06  183335.00  16633.38  188806.91  15245.95  137.649 6.2737 139.718 5.6620 -2.069412      8.450893  
1 1 1 -15 6   3  o 270.549 7.0427 707272.88  36766.04  695398.31  51969.73  719170.69  52020.36  268.171 10.053 272.728 9.8931 -4.557404      14.10420  
1 1 1 -15 6   4  o 284.582 7.3807 782541.38  40529.12  792112.81  57304.57  772961.81  57329.10  286.225 10.384 282.735 10.518 3.490753       14.78022  
1 1 1 -15 6   5  o 17.030  2.3311 2852.72    746.568   3277.53    1056.52   2429.04    1055.10   18.167  3.1240 15.550  3.5866 2.616457       4.756386  
1 1 1 -15 6   6  o 156.206 4.3973 235796.50  13252.08  232848.50  18731.62  238750.59  18750.93  155.161 6.2641 157.121 6.1917 -1.960175      8.807692  
1 1 1 -15 6   7  o 139.496 4.0340 188054.59  10855.88  188802.30  15338.08  187304.09  15367.03  139.715 5.6965 139.157 5.7304 0.5577850      8.080089  
1 1 1 -15 6   8  o 98.713  3.1706 94188.23   6036.45   92519.25   8537.26   95856.89   8536.40   97.780  4.5334 99.535  4.4521 -1.755470      6.353976  
1 1 1 -15 6   9  o 108.798 3.4353 114411.80  7208.91   113606.60  10321.53  115178.60  10072.89  108.355 4.9455 109.111 4.7920 -0.7555161     6.886319  
1 1 1 -15 6   10 o 49.712  2.4123 23918.72   2309.03   24441.94   3274.68   23401.35   3256.31   50.197  3.3981 49.108  3.4557 1.089180       4.846478  
1 1 1 -15 6   11 f 292.966 10.732 829885.19  60617.23  829885.19  60617.23  0.0000     0.0000    292.966 10.732 ?       ?      0.000000       10.73206  
1 1 1 -15 6   12 o 59.925  2.5606 34738.72   2956.53   34738.72   2956.53   0.0000     0.0000    59.925  2.5606 ?       ?      0.000000       2.560612  
1 1 1 -15 6   13 o 85.649  2.7839 70908.72   4598.66   70908.72   4598.66   0.0000     0.0000    85.649  2.7839 ?       ?      0.000000       2.783930  
1 1 1 -15 6   14 o 32.205  2.2808 10064.99   1409.37   10064.99   1409.37   0.0000     0.0000    32.205  2.2808 ?       ?      0.000000       2.280838  
1 1 1 -15 6   15 o 42.897  2.3474 17821.77   1937.24   17821.77   1937.24   0.0000     0.0000    42.897  2.3474 ?       ?      0.000000       2.347399  
1 1 1 -15 6   16 o 33.290  2.2754 10751.19   1454.07   10751.19   1454.07   0.0000     0.0000    33.290  2.2754 ?       ?      0.000000       2.275403  
1 1 1 -15 6   17 o 127.420 3.7709 156912.59  9269.07   156912.59  9269.07   0.0000     0.0000    127.420 3.7709 ?       ?      0.000000       3.770904  
1 1 1 -15 6   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 6   19 o 94.132  3.1007 85654.10   5629.06   85654.10   5629.06   0.0000     0.0000    94.132  3.1007 ?       ?      0.000000       3.100702  
1 1 1 -15 6   20 o 105.186 3.3116 106940.60  6718.71   106940.60  6718.71   0.0000     0.0000    105.186 3.3116 ?       ?      0.000000       3.311627  
1 1 1 -15 6   21 f 20.058  2.2518 3933.70    857.216   3933.70    857.216   0.0000     0.0000    20.058  2.2518 ?       ?      0.000000       2.251833  
1 1 1 -15 6   22 o 104.924 3.2991 106408.40  6676.71   106408.40  6676.71   0.0000     0.0000    104.924 3.2991 ?       ?      0.000000       3.299128  
1 1 1 -15 6   23 o 97.158  3.1500 91246.76   5902.62   91246.76   5902.62   0.0000     0.0000    97.158  3.1500 ?       ?      0.000000       3.149985  
1 1 1 -15 6   24 o 67.180  2.6266 43646.41   3401.18   43646.41   3401.18   0.0000     0.0000    67.180  2.6266 ?       ?      0.000000       2.626604  
1 1 1 -15 6   25 o 35.820  2.2609 12439.11   1556.07   12439.11   1556.07   0.0000     0.0000    35.820  2.2609 ?       ?      0.000000       2.260948  
1 1 1 -15 6   26 o 80.973  2.8545 63390.24   4456.85   63390.24   4456.85   0.0000     0.0000    80.973  2.8545 ?       ?      0.000000       2.854544  
1 1 1 -15 6   27 o 33.733  2.2744 11037.60   1472.99   11037.60   1472.99   0.0000     0.0000    33.733  2.2744 ?       ?      0.000000       2.274379  
1 1 1 -15 7   1  o 269.416 9.9448 701838.38  51653.95  0.0000     0.0000    701838.38  51653.95  ?       ?      269.416 9.9448 0.000000       9.944815  
1 1 1 -15 7   2  o 65.565  2.6344 41576.11   3328.85   44822.05   4689.20   38278.41   4726.44   68.037  3.5814 62.840  3.9141 5.196983       5.305341  
1 1 1 -15 7   3  o 88.450  2.9425 75627.25   5019.29   72085.72   6906.31   79592.03   7307.36   86.302  4.1560 90.693  4.1834 -4.390732      5.896858  
1 1 1 -15 7   4  o 50.920  2.4359 25093.89   2388.43   25524.07   3369.64   24659.54   3385.93   51.299  3.4208 50.414  3.4995 0.8856010      4.893709  
1 1 1 -15 7   5  o 56.185  2.5026 30542.45   2708.65   29173.10   3828.92   31914.22   3832.31   54.845  3.6355 57.385  3.4743 -2.539623      5.028718  
1 1 1 -15 7   6  o 175.474 6.8404 297772.09  23136.28  0.0000     0.0000    297772.09  23136.28  ?       ?      175.474 6.8404 0.000000       6.840441  
1 1 1 -15 7   7  o 196.230 7.5092 372361.09  28404.50  0.0000     0.0000    372361.09  28404.50  ?       ?      196.230 7.5092 0.000000       7.509224  
1 1 1 -15 7   8  o 111.891 3.5078 121009.40  7570.48   130003.60  10538.73  111419.50  10882.06  115.936 4.7168 107.290 5.2681 8.646469       7.071141  
1 1 1 -15 7   9  o 173.187 4.7730 289842.09  15948.66  283183.09  22554.81  296501.09  22554.81  171.115 6.8391 175.105 6.6821 -3.989853      9.561531  
1 1 1 -15 7   10 o 41.439  1.8117 16612.86   1446.38   16990.92   1744.61   15781.76   2586.69   41.892  2.1638 40.288  3.3550 1.603760       3.992241  
1 1 1 -15 7   11 o 179.785 4.9213 312341.81  17070.94  315406.81  24154.03  309282.91  24129.90  180.599 6.9383 178.832 7.0004 1.766861       9.856212  
1 1 1 -15 7   12 o 68.271  2.6817 45076.06   3528.87   45076.06   3528.87   0.0000     0.0000    68.271  2.6817 ?       ?      0.000000       2.681721  
1 1 1 -15 7   13 o 270.721 7.0487 708169.88  36820.66  708169.88  36820.66  0.0000     0.0000    270.721 7.0487 ?       ?      0.000000       7.048713  
1 1 1 -15 7   14 o 162.350 4.5322 254707.91  14196.03  254707.91  14196.03  0.0000     0.0000    162.350 4.5322 ?       ?      0.000000       4.532211  
1 1 1 -15 7   15 o 67.869  2.6627 44546.05   3483.24   44546.05   3483.24   0.0000     0.0000    67.869  2.6627 ?       ?      0.000000       2.662724  
1 1 1 -15 7   16 o 55.478  2.4757 29778.30   2645.78   29778.30   2645.78   0.0000     0.0000    55.478  2.4757 ?       ?      0.000000       2.475716  
1 1 1 -15 7   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 7   18 o 69.488  2.6772 46694.12   3585.91   46694.12   3585.91   0.0000     0.0000    69.488  2.6772 ?       ?      0.000000       2.677155  
1 1 1 -15 7   19 o 71.745  2.7118 49773.73   3750.54   49773.73   3750.54   0.0000     0.0000    71.745  2.7118 ?       ?      0.000000       2.711791  
1 1 1 -15 7   20 o 46.682  2.3574 21095.95   2118.33   21095.95   2118.33   0.0000     0.0000    46.682  2.3574 ?       ?      0.000000       2.357357  
1 1 1 -15 7   21 o 80.778  2.8594 63084.93   4453.57   63084.93   4453.57   0.0000     0.0000    80.778  2.8594 ?       ?      0.000000       2.859387  
1 1 1 -15 7   22 o 41.466  2.3040 16654.42   1837.82   16654.42   1837.82   0.0000     0.0000    41.466  2.3040 ?       ?      0.000000       2.304032  
1 1 1 -15 7   23 o 49.830  2.3891 24030.95   2292.39   24030.95   2292.39   0.0000     0.0000    49.830  2.3891 ?       ?      0.000000       2.389123  
1 1 1 -15 7   24 o 24.810  2.2125 5990.76    1048.94   5990.76    1048.94   0.0000     0.0000    24.810  2.2125 ?       ?      0.000000       2.212471  
1 1 1 -15 7   25 o 65.400  2.5955 41365.14   3271.62   41365.14   3271.62   0.0000     0.0000    65.400  2.5955 ?       ?      0.000000       2.595499  
1 1 1 -15 7   26 o 20.783  2.3098 4222.38    911.453   4222.38    911.453   0.0000     0.0000    20.783  2.3098 ?       ?      0.000000       2.309833  
1 1 1 -15 8   1  o 31.382  2.2592 9558.61    1360.00   9129.50    1919.22   9991.42    1927.46   30.571  3.3032 32.012  3.1589 -1.441210      4.570543  
1 1 1 -15 8   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 8   3  o 110.461 3.4349 117933.30  7318.57   117204.50  10327.54  118668.60  10372.65  110.064 4.8708 110.752 4.8615 -0.6870651     6.881746  
1 1 1 -15 8   4  o 162.505 6.4254 255394.70  20125.15  255394.70  20125.15  0.0000     0.0000    162.505 6.4254 ?       ?      0.000000       6.425391  
1 1 1 -15 8   5  o 178.480 5.2946 307864.81  18229.22  341804.00  27770.60  282168.41  24164.06  187.987 7.6655 170.786 7.3435 17.20068       10.61539  
1 1 1 -15 8   6  o 92.771  3.0969 83197.55   5540.64   88088.76   7840.04   78317.32   7831.25   95.417  4.2654 89.946  4.5229 5.471497       6.216941  
1 1 1 -15 8   7  o 85.382  2.9620 70477.70   4876.72   68004.19   6898.32   72948.91   6895.14   83.811  4.2761 86.820  4.1242 -3.008598      5.940858  
1 1 1 -15 8   8  o 115.448 3.5344 128818.40  7870.72   134589.30  11127.57  123040.60  11134.20  117.959 4.8954 112.765 5.1261 5.193726       7.088142  
1 1 1 -15 8   9  o 60.549  2.5555 35464.48   2981.48   31089.92   4218.50   39830.53   4214.39   56.610  3.8822 64.135  3.4149 -7.525013      5.170382  
1 1 1 -15 8   10 o 243.789 6.9338 574352.81  32611.82  566399.81  50816.31  579921.88  42523.85  241.947 10.904 244.902 9.0064 -2.953979      14.14227  
1 1 1 -15 8   11 o 127.914 3.7866 158131.20  9343.63   152516.50  13227.11  163723.59  13200.70  125.559 5.4680 130.107 5.2646 -4.548187      7.590470  
1 1 1 -15 8   12 o 163.960 6.4739 259986.50  20458.82  259986.50  20458.82  0.0000     0.0000    163.960 6.4739 ?       ?      0.000000       6.473934  
1 1 1 -15 8   13 o 215.473 6.1628 448686.09  25618.63  448686.09  25618.63  0.0000     0.0000    215.473 6.1628 ?       ?      0.000000       6.162809  
1 1 1 -15 8   14 o 149.241 4.4393 215259.09  12780.57  215259.09  12780.57  0.0000     0.0000    149.241 4.4393 ?       ?      0.000000       4.439302  
1 1 1 -15 8   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 8   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 8   17 o 72.300  2.7272 50547.23   3801.15   50547.23   3801.15   0.0000     0.0000    72.300  2.7272 ?       ?      0.000000       2.727249  
1 1 1 -15 8   18 o 76.768  2.7977 56982.23   4140.89   56982.23   4140.89   0.0000     0.0000    76.768  2.7977 ?       ?      0.000000       2.797750  
1 1 1 -15 8   19 o 18.811  2.2848 3467.06    813.007   3467.06    813.007   0.0000     0.0000    18.811  2.2848 ?       ?      0.000000       2.284805  
1 1 1 -15 8   20 o 53.633  2.4443 27833.25   2525.03   27833.25   2525.03   0.0000     0.0000    53.633  2.4443 ?       ?      0.000000       2.444270  
1 1 1 -15 8   21 o 52.521  2.4289 26693.02   2456.90   26693.02   2456.90   0.0000     0.0000    52.521  2.4289 ?       ?      0.000000       2.428851  
1 1 1 -15 8   22 o 64.577  2.5985 40332.61   3233.98   40332.61   3233.98   0.0000     0.0000    64.577  2.5985 ?       ?      0.000000       2.598471  
1 1 1 -15 8   23 f 30.315  2.2193 8921.32    1290.27   8921.32    1290.27   0.0000     0.0000    30.315  2.2193 ?       ?      0.000000       2.219303  
1 1 1 -15 8   24 o 73.855  2.7388 52742.21   3899.60   52742.21   3899.60   0.0000     0.0000    73.855  2.7388 ?       ?      0.000000       2.738816  
1 1 1 -15 8   25 o 62.766  2.5632 38103.79   3100.42   38103.79   3100.42   0.0000     0.0000    62.766  2.5632 ?       ?      0.000000       2.563205  
1 1 1 -15 8   26 o 25.259  2.2592 6210.23    1090.45   6210.23    1090.45   0.0000     0.0000    25.259  2.2592 ?       ?      0.000000       2.259217  
1 1 1 -15 9   1  o 305.549 11.169 902693.50  65797.11  0.0000     0.0000    902693.50  65797.11  ?       ?      305.549 11.169 0.000000       11.16936  
1 1 1 -15 9   2  o 71.349  2.7308 49227.45   3755.85   50507.07   5306.13   47942.57   5317.05   72.222  3.8179 70.353  3.9290 1.868805       5.478462  
1 1 1 -15 9   3  o 66.811  2.6541 43169.61   3417.65   42596.88   4820.62   43748.41   4846.06   66.311  3.7800 67.206  3.7487 -0.8949509     5.323613  
1 1 1 -15 9   4  o 143.329 5.8445 198696.59  16143.66  0.0000     0.0000    198696.59  16143.66  ?       ?      143.329 5.8445 0.000000       5.844530  
1 1 1 -15 9   5  o 56.315  2.5012 30683.64   2713.44   29986.73   3825.81   31389.05   3849.07   55.612  3.5813 56.906  3.5196 -1.294594      5.021313  
1 1 1 -15 9   6  o 71.084  2.7230 48863.45   3731.18   47318.81   5278.37   50406.13   5275.00   69.893  3.9263 72.151  3.7991 -2.257835      5.463471  
1 1 1 -15 9   7  o 31.034  2.2594 9348.88    1344.83   10912.44   1908.25   7806.05    1895.56   33.485  2.9821 28.209  3.5585 5.275358       4.642839  
1 1 1 -15 9   8  o 185.768 5.0635 333475.69  18148.75  325537.00  25671.01  341408.50  25661.39  183.468 7.2596 187.901 7.0844 -4.432770      10.14344  
1 1 1 -15 9   9  o 194.015 5.2486 363737.19  19647.69  363312.19  27792.14  364161.81  27779.91  193.830 7.4384 194.057 7.4263 -0.2273254     10.51094  
1 1 1 -15 9   10 o 158.210 4.6381 241903.00  14155.81  211116.70  21308.42  266223.41  18939.05  147.673 7.4962 165.939 5.9194 -18.26498      9.551572  
1 1 1 -15 9   11 o 54.997  2.4779 29265.75   2625.08   26991.91   3724.62   31510.05   3700.34   52.743  3.6798 57.025  3.3752 -4.282288      4.993240  
1 1 1 -15 9   12 o 146.396 4.1895 207116.09  11832.48  207116.09  11832.48  0.0000     0.0000    146.396 4.1895 ?       ?      0.000000       4.189515  
1 1 1 -15 9   13 o 70.272  2.7155 47753.93   3678.28   47753.93   3678.28   0.0000     0.0000    70.272  2.7155 ?       ?      0.000000       2.715520  
1 1 1 -15 9   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 9   15 o 91.739  3.0718 81356.95   5434.62   81356.95   5434.62   0.0000     0.0000    91.739  3.0718 ?       ?      0.000000       3.071837  
1 1 1 -15 9   16 o 39.637  2.3012 15222.03   1753.95   15222.03   1753.95   0.0000     0.0000    39.637  2.3012 ?       ?      0.000000       2.301196  
1 1 1 -15 9   17 f 32.641  2.2476 10336.70   1408.19   10336.70   1408.19   0.0000     0.0000    32.641  2.2476 ?       ?      0.000000       2.247646  
1 1 1 -15 9   18 f 52.696  2.4392 26870.58   2475.58   26870.58   2475.58   0.0000     0.0000    52.696  2.4392 ?       ?      0.000000       2.439230  
1 1 1 -15 9   19 o 42.033  2.3140 17111.67   1871.15   17111.67   1871.15   0.0000     0.0000    42.033  2.3140 ?       ?      0.000000       2.314030  
1 1 1 -15 9   20 o 103.735 3.2890 104013.80  6580.73   104013.80  6580.73   0.0000     0.0000    103.735 3.2890 ?       ?      0.000000       3.289016  
1 1 1 -15 9   21 o 29.923  2.2238 8693.43    1275.85   8693.43    1275.85   0.0000     0.0000    29.923  2.2238 ?       ?      0.000000       2.223757  
1 1 1 -15 9   22 o 22.081  2.2251 4755.85    935.919   4755.85    935.919   0.0000     0.0000    22.081  2.2251 ?       ?      0.000000       2.225077  
1 1 1 -15 9   23 o 48.887  2.3805 23132.55   2240.70   23132.55   2240.70   0.0000     0.0000    48.887  2.3805 ?       ?      0.000000       2.380472  
1 1 1 -15 9   24 o 80.090  2.8416 62015.51   4388.18   62015.51   4388.18   0.0000     0.0000    80.090  2.8416 ?       ?      0.000000       2.841624  
1 1 1 -15 9   25 o 53.147  2.4272 27331.18   2484.68   27331.18   2484.68   0.0000     0.0000    53.147  2.4272 ?       ?      0.000000       2.427231  
1 1 1 -15 10  1  o 113.594 3.5093 124717.50  7689.23   138556.59  10883.49  110925.40  10864.98  119.695 4.7175 107.051 5.2717 12.64445       7.074272  
1 1 1 -15 10  2  o 114.811 3.5835 127404.90  7935.62   140305.50  11033.65  113580.90  11421.73  120.448 4.7527 108.317 5.4779 12.13062       7.252319  
1 1 1 -15 10  3  o 104.208 3.3185 104964.50  6669.98   106748.30  9426.03   103175.60  9439.52   105.040 4.6583 103.260 4.7463 1.780243       6.650326  
1 1 1 -15 10  4  o 57.382  3.5857 31918.90   3953.68   0.0000     0.0000    31918.90   3953.68   ?       ?      57.382  3.5857 0.000000       3.585663  
1 1 1 -15 10  5  o 138.890 5.6972 186582.09  15248.79  186582.09  15248.79  0.0000     0.0000    138.890 5.6972 ?       ?      0.000000       5.697161  
1 1 1 -15 10  6  o 60.726  2.5650 35671.07   3001.35   33001.73   4242.53   38345.50   4246.57   58.339  3.7861 62.919  3.5087 -4.580608      5.161940  
1 1 1 -15 10  7  o 104.289 3.3157 105127.40  6669.48   113720.60  9441.22   96567.48   9422.93   108.428 4.5186 99.883  4.8999 8.544891       6.665398  
1 1 1 -15 10  8  o 171.519 4.7431 284287.81  15695.89  281064.19  22208.45  287505.09  22186.25  170.475 6.7591 172.424 6.6754 -1.948547      9.499809  
1 1 1 -15 10  9  o 221.339 8.3297 473730.81  35541.81  0.0000     0.0000    473730.81  35541.81  ?       ?      221.339 8.3297 0.000000       8.329652  
1 1 1 -15 10  10 o 219.617 5.8373 466057.09  24735.65  482996.41  35002.43  449158.41  34960.59  223.504 8.1228 215.511 8.4162 7.993301       11.69668  
1 1 1 -15 10  11 f 247.696 6.4998 592838.62  31064.90  581194.88  43952.20  604461.31  43912.63  245.160 9.3002 250.032 9.1094 -4.872925      13.01822  
1 1 1 -15 10  12 o 56.748  2.1692 31141.63   2372.92   31141.63   2372.92   0.0000     0.0000    56.748  2.1692 ?       ?      0.000000       2.169205  
1 1 1 -15 10  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 10  14 o 110.057 3.4297 117072.50  7280.60   117072.50  7280.60   0.0000     0.0000    110.057 3.4297 ?       ?      0.000000       3.429662  
1 1 1 -15 10  15 o 78.443  2.8373 59494.96   4291.15   59494.96   4291.15   0.0000     0.0000    78.443  2.8373 ?       ?      0.000000       2.837286  
1 1 1 -15 10  16 o 53.435  2.4575 27629.24   2529.24   27629.24   2529.24   0.0000     0.0000    53.435  2.4575 ?       ?      0.000000       2.457527  
1 1 1 -15 10  17 o 214.127 5.7139 443048.00  23607.28  443048.00  23607.28  0.0000     0.0000    214.127 5.7139 ?       ?      0.000000       5.713912  
1 1 1 -15 10  18 o 15.844  2.3176 2475.29    688.159   2475.29    688.159   0.0000     0.0000    15.844  2.3176 ?       ?      0.000000       2.317636  
1 1 1 -15 10  19 o 75.634  2.7803 55312.26   4054.15   55312.26   4054.15   0.0000     0.0000    75.634  2.7803 ?       ?      0.000000       2.780303  
1 1 1 -15 10  20 o 77.379  2.8084 57891.66   4189.73   57891.66   4189.73   0.0000     0.0000    77.379  2.8084 ?       ?      0.000000       2.808371  
1 1 1 -15 10  21 o 120.051 3.6177 139290.91  8377.87   139290.91  8377.87   0.0000     0.0000    120.051 3.6177 ?       ?      0.000000       3.617723  
1 1 1 -15 10  22 o 34.841  2.2618 11770.51   1513.59   11770.51   1513.59   0.0000     0.0000    34.841  2.2618 ?       ?      0.000000       2.261774  
1 1 1 -15 10  23 o 39.856  2.2848 15388.83   1751.22   15388.83   1751.22   0.0000     0.0000    39.856  2.2848 ?       ?      0.000000       2.284779  
1 1 1 -15 10  24 o 42.060  3.2212 17182.36   2596.58   17182.36   2596.58   0.0000     0.0000    42.060  3.2212 ?       ?      0.000000       3.221200  
1 1 1 -15 10  25 o 80.432  2.8584 62547.03   4432.88   62547.03   4432.88   0.0000     0.0000    80.432  2.8584 ?       ?      0.000000       2.858365  
1 1 1 -15 11  1  o 35.306  2.2939 12087.37   1555.58   10796.19   2201.70   13374.41   2198.16   33.256  3.4796 37.088  3.0973 -3.831470      4.658395  
1 1 1 -15 11  2  o 230.191 6.0976 512015.00  27082.85  513957.31  38312.72  510075.09  38289.17  230.548 8.6202 229.673 8.6479 0.8746490      12.21046  
1 1 1 -15 11  3  o 111.712 3.5152 120621.80  7574.28   116986.70  10861.10  124063.50  10568.21  109.950 5.1292 113.247 4.8434 -3.296326      7.054560  
1 1 1 -15 11  4  o 186.534 7.2042 336481.50  25903.27  0.0000     0.0000    336481.50  25903.27  ?       ?      186.534 7.2042 0.000000       7.204188  
1 1 1 -15 11  5  o 106.276 3.3554 109169.90  6877.99   105915.40  9712.06   112444.40  9741.89   104.621 4.8198 107.810 4.6902 -3.188759      6.725254  
1 1 1 -15 11  6  o 166.580 4.6304 268152.50  14881.56  261351.09  21036.22  274966.19  21055.19  164.383 6.6401 168.624 6.4777 -4.240555      9.276367  
1 1 1 -15 11  7  f 66.506  2.4344 42766.10   3121.34   39244.96   4071.33   47786.72   4861.54   63.665  3.3229 70.256  3.5950 -6.591320      4.895480  
1 1 1 -15 11  8  f 199.298 5.3730 383813.81  20661.23  395373.00  29231.05  372273.00  29207.74  202.211 7.4983 196.198 7.7237 6.013184       10.76472  
1 1 1 -15 11  9  o 212.811 5.6861 437620.59  23348.01  437389.09  33038.48  437851.50  32999.71  212.678 8.0585 212.791 8.0447 -0.1130829     11.38668  
1 1 1 -15 11  10 o 85.130  4.2052 70148.57   6892.12   70148.57   6892.12   0.0000     0.0000    85.130  4.2052 ?       ?      0.000000       4.205220  
1 1 1 -15 11  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 11  12 o 55.660  2.5055 29975.47   2686.27   29975.47   2686.27   0.0000     0.0000    55.660  2.5055 ?       ?      0.000000       2.505485  
1 1 1 -15 11  13 o 64.892  2.6317 40728.57   3291.22   40728.57   3291.22   0.0000     0.0000    64.892  2.6317 ?       ?      0.000000       2.631699  
1 1 1 -15 11  14 o 24.832  2.2482 6002.92    1066.46   6002.92    1066.46   0.0000     0.0000    24.832  2.2482 ?       ?      0.000000       2.248194  
1 1 1 -15 11  15 o 44.892  2.3590 19513.17   2037.95   19513.17   2037.95   0.0000     0.0000    44.892  2.3590 ?       ?      0.000000       2.358992  
1 1 1 -15 11  16 o 66.840  2.6473 43206.34   3410.45   43206.34   3410.45   0.0000     0.0000    66.840  2.6473 ?       ?      0.000000       2.647333  
1 1 1 -15 11  17 o 72.087  2.7312 50249.67   3795.35   50249.67   3795.35   0.0000     0.0000    72.087  2.7312 ?       ?      0.000000       2.731196  
1 1 1 -15 11  18 o 44.281  2.3474 18987.08   2000.24   18987.08   2000.24   0.0000     0.0000    44.281  2.3474 ?       ?      0.000000       2.347404  
1 1 1 -15 11  19 o 76.753  2.8017 56959.40   4145.85   56959.40   4145.85   0.0000     0.0000    76.753  2.8017 ?       ?      0.000000       2.801688  
1 1 1 -15 11  20 o 105.652 3.3314 107892.00  6788.89   107892.00  6788.89   0.0000     0.0000    105.652 3.3314 ?       ?      0.000000       3.331450  
1 1 1 -15 11  21 o 104.882 3.3145 106324.30  6705.01   106324.30  6705.01   0.0000     0.0000    104.882 3.3145 ?       ?      0.000000       3.314482  
1 1 1 -15 11  22 o 59.940  2.5346 34754.52   2927.30   34754.52   2927.30   0.0000     0.0000    59.940  2.5346 ?       ?      0.000000       2.534555  
1 1 1 -15 11  23 o 132.220 3.8653 168951.80  9859.33   168951.80  9859.33   0.0000     0.0000    132.220 3.8653 ?       ?      0.000000       3.865345  
1 1 1 -15 11  24 o 69.693  2.6812 46969.76   3601.88   46969.76   3601.88   0.0000     0.0000    69.693  2.6812 ?       ?      0.000000       2.681153  
1 1 1 -15 12  1  o 26.503  1.6678 6809.31    849.278   9559.34    1727.27   5932.50    975.317   31.331  2.8871 24.701  2.0634 6.630604       3.548668  
1 1 1 -15 12  2  o 63.793  3.7214 39428.90   4564.77   0.0000     0.0000    39428.90   4564.77   ?       ?      63.793  3.7214 0.000000       3.721427  
1 1 1 -15 12  3  o 201.908 7.7045 394218.69  29986.60  0.0000     0.0000    394218.69  29986.60  ?       ?      201.908 7.7045 0.000000       7.704462  
1 1 1 -15 12  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 12  5  o 133.626 4.0673 172577.20  10483.93  170195.00  15440.31  174615.00  14280.55  132.624 6.0443 134.362 5.5152 -1.737381      8.182384  
1 1 1 -15 12  6  o 47.281  2.3968 21641.52   2181.36   24251.59   3081.67   19020.46   3088.15   50.013  3.2076 44.232  3.6476 5.780289       4.857277  
1 1 1 -15 12  7  o 106.453 3.3578 109534.60  6894.54   115532.70  9749.63   103534.80  9751.07   109.286 4.6300 103.433 4.8955 5.853096       6.738176  
1 1 1 -15 12  8  f 164.712 4.5900 262172.59  14586.15  267236.91  20630.82  257111.00  20625.04  166.235 6.4385 163.046 6.5636 3.189636       9.194340  
1 1 1 -15 12  9  o 162.447 6.4370 255214.00  20154.16  255214.00  20154.16  0.0000     0.0000    162.447 6.4370 ?       ?      0.000000       6.437005  
1 1 1 -15 12  10 o 121.264 5.1657 142250.20  12069.78  0.0000     0.0000    142250.20  12069.78  ?       ?      121.264 5.1657 0.000000       5.165742  
1 1 1 -15 12  11 o 15.840  2.3900 2477.26    708.362   3075.77    1015.16   1909.30    988.909   17.588  3.1021 13.817  3.6516 3.771061       4.791346  
1 1 1 -15 12  12 o 102.626 3.2939 101802.90  6519.74   101802.90  6519.74   0.0000     0.0000    102.626 3.2939 ?       ?      0.000000       3.293872  
1 1 1 -15 12  13 o 53.036  2.4763 27219.46   2529.26   27219.46   2529.26   0.0000     0.0000    53.036  2.4763 ?       ?      0.000000       2.476266  
1 1 1 -15 12  14 o 38.622  2.3133 14455.08   1717.48   14455.08   1717.48   0.0000     0.0000    38.622  2.3133 ?       ?      0.000000       2.313254  
1 1 1 -15 12  15 o 19.092  2.2609 3569.00    817.447   3569.00    817.447   0.0000     0.0000    19.092  2.2609 ?       ?      0.000000       2.260895  
1 1 1 -15 12  16 o 91.932  3.0758 81699.39   5453.17   81699.39   5453.17   0.0000     0.0000    91.932  3.0758 ?       ?      0.000000       3.075847  
1 1 1 -15 12  17 o 37.171  2.2900 13392.05   1635.87   13392.05   1635.87   0.0000     0.0000    37.171  2.2900 ?       ?      0.000000       2.289982  
1 1 1 -15 12  18 o 50.876  2.4247 25050.18   2375.46   25050.18   2375.46   0.0000     0.0000    50.876  2.4247 ?       ?      0.000000       2.424692  
1 1 1 -15 12  19 o 85.603  2.9552 70842.83   4878.21   70842.83   4878.21   0.0000     0.0000    85.603  2.9552 ?       ?      0.000000       2.955243  
1 1 1 -15 12  20 o 61.853  2.5676 37006.04   3060.37   37006.04   3060.37   0.0000     0.0000    61.853  2.5676 ?       ?      0.000000       2.567597  
1 1 1 -15 12  21 o 53.900  2.4564 28110.84   2550.15   28110.84   2550.15   0.0000     0.0000    53.900  2.4564 ?       ?      0.000000       2.456360  
1 1 1 -15 12  22 o 66.950  2.6400 43349.14   3406.73   43349.14   3406.73   0.0000     0.0000    66.950  2.6400 ?       ?      0.000000       2.640023  
1 1 1 -15 12  23 o 11.233  2.7305 1267.37    586.477   1267.37    586.477   0.0000     0.0000    11.233  2.7305 ?       ?      0.000000       2.730493  
1 1 1 -15 13  1  o 55.116  2.1261 29376.41   2258.81   29545.86   2830.23   29079.09   3748.92   55.252  2.6603 54.761  3.5643 0.4905472      4.447582  
1 1 1 -15 13  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 13  3  o 224.376 5.9630 486474.69  25815.90  487972.31  36522.89  484979.31  36495.52  224.643 8.4336 223.951 8.4535 0.6916809      11.94104  
1 1 1 -15 13  4  o 155.479 4.3976 233607.91  13191.02  231657.80  18672.99  235550.41  18636.89  154.764 6.2606 156.063 6.1959 -1.299530      8.808197  
1 1 1 -15 13  5  o 99.963  3.2476 96590.73   6261.20   87311.88   8864.31   105829.40  8845.08   94.967  4.8494 104.598 4.3885 -9.630814      6.540275  
1 1 1 -15 13  6  o 118.850 3.6139 136520.50  8285.02   136302.59  11721.35  136738.00  11712.22  118.699 5.1254 118.890 5.1131 -0.1903305     7.239679  
1 1 1 -15 13  7  o 66.176  3.7597 42422.44   4785.14   42422.44   4785.14   0.0000     0.0000    66.176  3.7597 ?       ?      0.000000       3.759737  
1 1 1 -15 13  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 13  9  o 92.237  3.0894 82242.27   5495.37   82366.77   7776.03   82118.03   7767.23   92.255  4.3770 92.115  4.3788 0.1398010      6.191293  
1 1 1 -15 13  10 o 138.159 4.0049 184468.59  10674.46  193454.91  15123.27  175547.00  15068.82  141.435 5.5476 134.708 5.8060 6.726639       8.030262  
1 1 1 -15 13  11 o 68.943  2.6839 45966.48   3566.58   47761.16   5074.57   44214.54   5013.78   70.229  3.7552 67.558  3.8590 2.671417       5.384532  
1 1 1 -15 13  12 o 136.983 3.9954 181344.41  10558.23  181344.41  10558.23  0.0000     0.0000    136.983 3.9954 ?       ?      0.000000       3.995382  
1 1 1 -15 13  13 o 88.006  3.0250 74875.20   5133.67   74875.20   5133.67   0.0000     0.0000    88.006  3.0250 ?       ?      0.000000       3.025043  
1 1 1 -15 13  14 f 59.330  2.5570 34052.67   2922.86   34052.67   2922.86   0.0000     0.0000    59.330  2.5570 ?       ?      0.000000       2.556977  
1 1 1 -15 13  15 o 85.956  2.9749 71428.38   4930.81   71428.38   4930.81   0.0000     0.0000    85.956  2.9749 ?       ?      0.000000       2.974870  
1 1 1 -15 13  16 o 30.937  2.2599 9291.17    1340.89   9291.17    1340.89   0.0000     0.0000    30.937  2.2599 ?       ?      0.000000       2.259904  
1 1 1 -15 13  17 o 49.673  2.4163 23881.74   2310.97   23881.74   2310.97   0.0000     0.0000    49.673  2.4163 ?       ?      0.000000       2.416290  
1 1 1 -15 13  18 o 84.668  2.9438 69305.02   4806.20   69305.02   4806.20   0.0000     0.0000    84.668  2.9438 ?       ?      0.000000       2.943833  
1 1 1 -15 13  19 o 75.318  2.7789 54851.44   4035.12   54851.44   4035.12   0.0000     0.0000    75.318  2.7789 ?       ?      0.000000       2.778903  
1 1 1 -15 13  20 o 93.785  3.1039 85024.98   5614.02   85024.98   5614.02   0.0000     0.0000    93.785  3.1039 ?       ?      0.000000       3.103899  
1 1 1 -15 13  21 o 79.419  2.8477 60982.68   4360.63   60982.68   4360.63   0.0000     0.0000    79.419  2.8477 ?       ?      0.000000       2.847729  
1 1 1 -15 13  22 o 9.9206  2.6135 984.595    507.604   984.595    507.604   0.0000     0.0000    9.9206  2.6135 ?       ?      0.000000       2.613492  
1 1 1 -15 14  1  o 65.025  2.1681 40874.23   2718.90   39942.92   3846.35   41804.33   3843.84   64.241  3.1096 65.728  3.0364 -1.486671      4.346181  
1 1 1 -15 14  2  o 213.987 5.7216 442470.91  23623.37  467414.41  33393.27  417481.81  33423.72  219.873 7.8770 207.763 8.3472 12.11015       11.47704  
1 1 1 -15 14  3  o 188.247 5.1286 342436.31  18627.30  340375.81  26342.81  344496.91  26343.16  187.608 7.2846 188.744 7.2405 -1.135681      10.27088  
1 1 1 -15 14  4  o 48.819  2.4307 23070.04   2284.48   22895.41   3239.64   23242.76   3221.91   48.570  3.4768 48.942  3.4305 -0.3721695     4.884371  
1 1 1 -15 14  5  o 147.391 4.2239 209941.00  12010.59  205582.20  17003.73  214281.30  16967.40  145.787 6.0526 148.850 5.9143 -3.063263      8.462415  
1 1 1 -15 14  6  o 151.709 6.1206 222602.91  17895.35  222602.91  17895.35  0.0000     0.0000    151.709 6.1206 ?       ?      0.000000       6.120553  
1 1 1 -15 14  7  o 175.429 6.8441 297620.41  23142.66  0.0000     0.0000    297620.41  23142.66  ?       ?      175.429 6.8441 0.000000       6.844100  
1 1 1 -15 14  8  o 110.751 3.4485 118554.70  7366.73   116188.90  10429.74  120910.10  10406.56  109.583 4.9411 111.796 4.8315 -2.213425      6.910651  
1 1 1 -15 14  9  o 54.140  2.4816 28363.00   2587.77   31643.40   3660.72   25086.40   3658.60   57.149  3.3313 50.832  3.7534 6.316360       5.018518  
1 1 1 -15 14  10 o 83.640  2.9298 67632.66   4725.02   62435.22   6699.54   72776.60   6664.97   80.294  4.3366 86.724  3.9902 -6.429619      5.893029  
1 1 1 -15 14  11 o 51.121  2.4340 25291.73   2396.05   26668.98   3416.53   23958.70   3361.21   52.444  3.3915 49.687  3.5258 2.757347       4.892188  
1 1 1 -15 14  12 o 54.660  2.5001 28910.21   2632.09   28910.21   2632.09   0.0000     0.0000    54.660  2.5001 ?       ?      0.000000       2.500061  
1 1 1 -15 14  13 o 103.247 3.3092 103039.00  6589.71   103039.00  6589.71   0.0000     0.0000    103.247 3.3092 ?       ?      0.000000       3.309175  
1 1 1 -15 14  14 o 49.290  2.4283 23516.16   2304.33   23516.16   2304.33   0.0000     0.0000    49.290  2.4283 ?       ?      0.000000       2.428273  
1 1 1 -15 14  15 o 76.149  2.8110 56068.54   4126.77   56068.54   4126.77   0.0000     0.0000    76.149  2.8110 ?       ?      0.000000       2.811011  
1 1 1 -15 14  16 o 96.114  3.1630 89298.84   5863.10   89298.84   5863.10   0.0000     0.0000    96.114  3.1630 ?       ?      0.000000       3.163019  
1 1 1 -15 14  17 o 119.572 3.6212 138184.20  8352.48   138184.20  8352.48   0.0000     0.0000    119.572 3.6212 ?       ?      0.000000       3.621233  
1 1 1 -15 14  18 o 66.881  2.6515 43259.57   3417.88   43259.57   3417.88   0.0000     0.0000    66.881  2.6515 ?       ?      0.000000       2.651481  
1 1 1 -15 14  19 o 68.933  2.6775 45952.33   3557.58   45952.33   3557.58   0.0000     0.0000    68.933  2.6775 ?       ?      0.000000       2.677476  
1 1 1 -15 14  20 o 43.730  2.3558 18519.07   1982.16   18519.07   1982.16   0.0000     0.0000    43.730  2.3558 ?       ?      0.000000       2.355782  
1 1 1 -15 14  21 o 35.123  2.2734 11961.73   1533.74   11961.73   1533.74   0.0000     0.0000    35.123  2.2734 ?       ?      0.000000       2.273379  
1 1 1 -15 14  22 o 63.303  2.5927 38759.16   3162.91   38759.16   3162.91   0.0000     0.0000    63.303  2.5927 ?       ?      0.000000       2.592712  
1 1 1 -15 15  1  o 38.622  2.3101 14454.81   1715.14   14988.79   2411.51   13908.19   2439.89   39.268  3.2079 37.801  3.3778 1.466560       4.658300  
1 1 1 -15 15  2  o 109.712 3.4329 116340.20  7264.48   117833.80  10255.24  114835.80  10291.92  110.362 4.8233 108.943 4.9044 1.419365       6.878745  
1 1 1 -15 15  3  o 109.978 3.4386 116904.60  7294.20   117840.20  10303.48  115964.60  10327.68  110.364 4.8460 109.479 4.8972 0.8858032      6.889575  
1 1 1 -15 15  4  o 39.450  3.3153 15133.54   2502.42   15133.54   2502.42   0.0000     0.0000    39.450  3.3153 ?       ?      0.000000       3.315289  
1 1 1 -15 15  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 15  6  o 38.572  2.3442 14419.06   1737.93   14382.35   2466.75   14455.25   2448.95   38.447  3.3558 38.548  3.3220 -0.1009903     4.721975  
1 1 1 -15 15  7  o 30.185  2.2960 8849.03    1328.41   6703.66    1887.73   10953.67   1869.72   26.066  3.8671 33.554  2.9142 -7.488384      4.842246  
1 1 1 -15 15  8  o 111.582 3.4748 120339.20  7478.61   111338.50  10605.21  129242.70  10547.73  107.257 5.1348 115.595 4.7349 -8.338028      6.984687  
1 1 1 -15 15  9  o 68.674  2.6970 45608.69   3569.94   41451.57   5064.50   49714.21   5032.97   65.395  4.0297 71.660  3.6488 -6.264755      5.436195  
1 1 1 -15 15  10 o 83.686  2.9310 67708.10   4729.72   69156.00   6717.10   66284.31   6660.92   84.527  4.1273 82.747  4.1818 1.780609       5.875567  
1 1 1 -15 15  11 o 36.133  2.2899 12657.34   1589.67   9515.48    2255.44   15758.88   2240.91   31.158  3.8287 40.294  2.8991 -9.136515      4.802504  
1 1 1 -15 15  12 o 91.210  3.0808 80423.66   5418.93   80423.66   5418.93   0.0000     0.0000    91.210  3.0808 ?       ?      0.000000       3.080795  
1 1 1 -15 15  13 o 88.954  3.0403 76494.97   5215.11   76494.97   5215.11   0.0000     0.0000    88.954  3.0403 ?       ?      0.000000       3.040252  
1 1 1 -15 15  14 o 145.245 4.1673 203873.50  11677.12  203873.50  11677.12  0.0000     0.0000    145.245 4.1673 ?       ?      0.000000       4.167287  
1 1 1 -15 15  15 o 43.705  2.3580 18497.79   1982.83   18497.79   1982.83   0.0000     0.0000    43.705  2.3580 ?       ?      0.000000       2.357972  
1 1 1 -15 15  16 o 85.753  2.9738 71091.67   4917.42   71091.67   4917.42   0.0000     0.0000    85.753  2.9738 ?       ?      0.000000       2.973833  
1 1 1 -15 15  17 o 111.465 3.4576 120086.80  7433.96   120086.80  7433.96   0.0000     0.0000    111.465 3.4576 ?       ?      0.000000       3.457621  
1 1 1 -15 15  18 f 25.614  2.2314 6383.03    1092.77   6383.03    1092.77   0.0000     0.0000    25.614  2.2314 ?       ?      0.000000       2.231419  
1 1 1 -15 15  19 o 72.641  2.7482 51025.29   3848.32   51025.29   3848.32   0.0000     0.0000    72.641  2.7482 ?       ?      0.000000       2.748168  
1 1 1 -15 15  20 o 60.421  2.5544 35314.40   2973.87   35314.40   2973.87   0.0000     0.0000    60.421  2.5544 ?       ?      0.000000       2.554376  
1 1 1 -15 15  21 o 40.856  2.3314 16170.46   1831.91   16170.46   1831.91   0.0000     0.0000    40.856  2.3314 ?       ?      0.000000       2.331443  
1 1 1 -15 16  1  o 114.742 3.5333 127249.60  7820.16   132635.50  11041.19  121828.10  11077.64  117.099 4.8932 112.207 5.1256 4.891121       7.086269  
1 1 1 -15 16  2  o 43.256  2.3880 18122.48   1987.16   14639.62   2775.67   21784.54   2846.18   38.756  3.7556 47.395  3.1271 -8.639149      4.886987  
1 1 1 -15 16  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -15 16  4  o 147.208 5.9763 209594.50  16954.74  0.0000     0.0000    209594.50  16954.74  ?       ?      147.208 5.9763 0.000000       5.976306  
1 1 1 -15 16  5  o 36.008  2.3205 12571.57   1605.02   11233.29   2262.99   13926.18   2276.76   33.927  3.5042 37.846  3.1434 -3.918987      4.707486  
1 1 1 -15 16  6  o 30.158  2.2902 8832.93    1323.89   10391.58   1874.66   7282.21    1869.88   32.667  3.0052 27.219  3.6490 5.447960       4.727234  
1 1 1 -15 16  7  o 126.467 3.7763 154576.09  9212.65   156190.50  13060.48  152977.30  12997.07  127.071 5.3340 125.753 5.3641 1.317436       7.564700  
1 1 1 -15 16  8  o 99.596  3.2421 95883.08   6227.50   94526.32   8843.98   97217.39   8770.51   98.832  4.6466 100.237 4.5425 -1.404793      6.498146  
1 1 1 -15 16  9  o 56.628  2.5247 31025.95   2754.04   31353.39   3926.60   30708.90   3863.75   56.869  3.5937 56.281  3.5733 0.5885963      5.067822  
1 1 1 -15 16  10 o 151.624 4.2998 222169.30  12577.96  229761.41  17846.38  214675.91  17730.03  154.138 6.0068 148.977 6.1759 5.160889       8.615336  
1 1 1 -15 16  11 o 17.307  2.3061 2943.41    751.606   2012.31    1075.81   3831.22    1050.51   14.201  3.8339 19.717  2.8407 -5.515696      4.771616  
1 1 1 -15 16  12 o 136.177 3.9802 179215.70  10456.20  179215.70  10456.20  0.0000     0.0000    136.177 3.9802 ?       ?      0.000000       3.980225  
1 1 1 -15 16  13 o 93.627  3.1284 84739.61   5648.68   84739.61   5648.68   0.0000     0.0000    93.627  3.1284 ?       ?      0.000000       3.128433  
1 1 1 -15 16  14 o 120.478 3.6442 140284.80  8469.14   140284.80  8469.14   0.0000     0.0000    120.478 3.6442 ?       ?      0.000000       3.644202  
1 1 1 -15 16  15 o 90.678  3.0595 79487.94   5350.04   79487.94   5350.04   0.0000     0.0000    90.678  3.0595 ?       ?      0.000000       3.059472  
1 1 1 -15 16  16 o 40.220  2.3248 15672.65   1798.08   15672.65   1798.08   0.0000     0.0000    40.220  2.3248 ?       ?      0.000000       2.324814  
1 1 1 -15 16  17 o 40.025  2.3440 15522.24   1803.94   15522.24   1803.94   0.0000     0.0000    40.025  2.3440 ?       ?      0.000000       2.344033  
1 1 1 -15 16  18 o 27.995  2.2599 7616.76    1211.39   7616.76    1211.39   0.0000     0.0000    27.995  2.2599 ?       ?      0.000000       2.259863  
1 1 1 -15 16  19 o 14.568  2.4280 2104.58    659.051   2104.58    659.051   0.0000     0.0000    14.568  2.4280 ?       ?      0.000000       2.427963  
1 1 1 -15 16  20 o 66.332  2.6454 42553.99   3382.00   42553.99   3382.00   0.0000     0.0000    66.332  2.6454 ?       ?      0.000000       2.645397  
1 1 1 -15 17  1  o 103.935 4.6970 104522.80  9403.57   104522.80  9403.57   0.0000     0.0000    103.935 4.6970 ?       ?      0.000000       4.697041  
1 1 1 -15 17  2  o 71.814  3.9298 49947.20   5429.35   0.0000     0.0000    49947.20   5429.35   ?       ?      71.814  3.9298 0.000000       3.929800  
1 1 1 -15 17  3  o 116.072 3.5633 130216.20  7978.14   126848.20  11261.71  133609.50  11303.99  114.501 5.1057 117.524 4.9919 -3.022774      7.140546  
1 1 1 -15 17  4  o 87.296  3.0125 73672.34   5071.09   68082.28   7152.53   79322.43   7190.84   83.852  4.4327 90.542  4.1233 -6.690048      6.053914  
1 1 1 -15 17  5  o 110.904 3.4602 118881.60  7401.98   120191.20  10454.84  117565.30  10481.18  111.461 4.8687 110.231 4.9360 1.229683       6.933169  
1 1 1 -15 17  6  o 127.887 3.8037 158064.91  9383.85   159472.09  13268.94  156656.91  13272.59  128.400 5.3629 127.257 5.4130 1.142509       7.619781  
1 1 1 -15 17  7  f 60.177  2.5731 35030.70   2983.45   34368.20   4229.37   35686.89   4209.17   59.545  3.6961 60.686  3.6078 -1.141232      5.165049  
1 1 1 -15 17  8  o 42.603  2.3615 17579.40   1935.33   21158.34   2749.39   14064.45   2724.70   46.710  3.0648 37.979  3.7644 8.731247       4.854268  
1 1 1 -15 17  9  o 13.859  2.4368 1909.52    628.398   876.644    897.534   2902.66    880.099   10.255  3.6281 17.122  2.7550 -6.867291      4.555607  
1 1 1 -15 17  10 o 95.058  3.1400 87346.80   5756.35   94298.54   8202.30   80600.05   8080.48   98.728  4.3124 91.247  4.6004 7.481071       6.305563  
1 1 1 -15 17  11 o 39.363  2.3276 15013.58   1761.51   13337.60   2521.75   16610.60   2461.64   36.993  3.5743 41.359  3.1046 -4.366116      4.734331  
1 1 1 -15 17  12 o 24.238  2.2801 5723.12    1054.78   5723.12    1054.78   0.0000     0.0000    24.238  2.2801 ?       ?      0.000000       2.280140  
1 1 1 -15 17  13 o 18.995  2.3071 3535.45    828.991   3535.45    828.991   0.0000     0.0000    18.995  2.3071 ?       ?      0.000000       2.307070  
1 1 1 -15 17  14 f 32.368  2.2736 10166.67   1412.17   10166.67   1412.17   0.0000     0.0000    32.368  2.2736 ?       ?      0.000000       2.273561  
1 1 1 -15 17  15 o 14.627  2.3546 2118.32    642.542   2118.32    642.542   0.0000     0.0000    14.627  2.3546 ?       ?      0.000000       2.354572  
1 1 1 -15 17  16 o 42.087  2.3591 17157.56   1909.79   17157.56   1909.79   0.0000     0.0000    42.087  2.3591 ?       ?      0.000000       2.359130  
1 1 1 -15 17  17 o 87.756  3.0094 74449.65   5092.67   74449.65   5092.67   0.0000     0.0000    87.756  3.0094 ?       ?      0.000000       3.009422  
1 1 1 -15 17  18 o 73.896  2.7679 52802.01   3943.10   52802.01   3943.10   0.0000     0.0000    73.896  2.7679 ?       ?      0.000000       2.767933  
1 1 1 -15 17  19 o 84.797  2.9459 69515.34   4816.92   69515.34   4816.92   0.0000     0.0000    84.797  2.9459 ?       ?      0.000000       2.945922  
1 1 1 -15 18  1  o 76.563  2.8303 56680.81   4177.71   54105.51   5879.59   59306.80   5937.17   74.743  4.0889 78.271  3.9405 -3.528076      5.678555  
1 1 1 -15 18  2  o 92.676  3.1138 83028.11   5565.07   80952.11   7840.13   85136.26   7900.60   91.453  4.4525 93.796  4.3736 -2.342857      6.241242  
1 1 1 -15 18  3  o 146.314 4.1962 206885.91  11844.78  200856.50  16722.68  212956.50  16779.57  144.100 6.0224 148.391 5.8668 -4.290573      8.407664  
1 1 1 -15 18  4  o 145.693 4.1844 205132.80  11761.22  205882.70  16613.45  204379.41  16652.37  145.900 5.9085 145.364 5.9444 0.5359650      8.381279  
1 1 1 -15 18  5  o 119.243 3.6266 137426.00  8341.71   132190.30  11783.68  142685.41  11810.28  116.887 5.2335 121.455 5.0462 -4.568298      7.270005  
1 1 1 -15 18  6  o 35.991  2.3070 12559.13   1595.07   13898.62   2250.48   11207.00   2261.08   37.811  3.1094 33.887  3.5056 3.924355       4.685890  
1 1 1 -15 18  7  o 27.065  2.2830 7123.35    1182.14   5290.63    1659.91   9009.58    1683.96   23.097  3.8573 30.408  2.9028 -7.310944      4.827541  
1 1 1 -15 18  8  o 108.740 3.4111 114290.20  7154.48   110209.10  10133.42  118346.40  10102.58  106.720 4.9301 110.606 4.7406 -3.886086      6.839520  
1 1 1 -15 18  9  o 57.183  2.5252 31635.76   2781.80   30401.88   3951.39   32848.23   3916.95   55.991  3.6746 58.220  3.4999 -2.229229      5.074639  
1 1 1 -15 18  10 o 8.5503  2.4839 719.245    434.375   977.963    600.563   435.426    629.022   9.9832  2.9264 7.9472  3.0003 2.035996       4.191118  
1 1 1 -15 18  11 o 26.235  2.2433 6694.86    1125.70   5285.78    1615.23   8025.62    1569.70   23.101  3.7489 28.686  2.8720 -5.585007      4.722575  
1 1 1 -15 18  12 o 97.952  3.2226 92745.78   6087.78   92745.78   6087.78   0.0000     0.0000    97.952  3.2226 ?       ?      0.000000       3.222617  
1 1 1 -15 18  13 o 54.122  2.5075 28345.56   2613.75   28345.56   2613.75   0.0000     0.0000    54.122  2.5075 ?       ?      0.000000       2.507492  
1 1 1 -15 18  14 o 69.219  2.7186 46335.98   3627.11   46335.98   3627.11   0.0000     0.0000    69.219  2.7186 ?       ?      0.000000       2.718644  
1 1 1 -15 18  15 o 45.469  2.4083 20019.46   2107.17   20019.46   2107.17   0.0000     0.0000    45.469  2.4083 ?       ?      0.000000       2.408256  
1 1 1 -15 18  16 o 46.505  2.4085 20938.96   2155.73   20938.96   2155.73   0.0000     0.0000    46.505  2.4085 ?       ?      0.000000       2.408527  
1 1 1 -15 18  17 o 48.311  2.4212 22593.67   2251.75   22593.67   2251.75   0.0000     0.0000    48.311  2.4212 ?       ?      0.000000       2.421185  
1 1 1 -15 19  1  o 33.745  2.3301 11048.16   1509.17   11004.26   2110.06   11094.13   2159.38   33.597  3.2944 33.729  3.3597 -0.1317825     4.705412  
1 1 1 -15 19  2  o 63.695  2.6357 39242.73   3235.19   37762.58   4545.25   40762.60   4605.84   62.421  3.7883 64.868  3.6919 -2.446472      5.289723  
1 1 1 -15 19  3  o 172.139 4.7659 286346.00  15828.42  285753.81  22353.30  286941.50  22416.38  171.895 6.7467 172.252 6.7517 -0.3572083     9.544855  
1 1 1 -15 19  4  o 63.142  2.6244 38563.98   3193.16   39955.39   4501.43   37154.64   4530.32   64.223  3.6443 61.914  3.8073 2.309128       5.270356  
1 1 1 -15 19  5  o 110.805 3.4579 118670.90  7390.54   116809.40  10437.13  120543.00  10466.54  109.876 4.9313 111.624 4.8670 -1.748451      6.928551  
1 1 1 -15 19  6  o 42.242  2.3637 17284.04   1920.60   16477.10   2716.65   18090.38   2715.62   41.164  3.4490 43.159  3.2828 -1.994629      4.761497  
1 1 1 -15 19  7  o 95.475  3.1577 88116.58   5814.29   83127.16   8231.17   93085.38   8214.14   92.669  4.6139 98.088  4.3471 -5.418854      6.339164  
1 1 1 -15 19  8  o 38.567  2.3179 14414.33   1718.42   16068.13   2431.44   12763.87   2428.98   40.673  3.1193 36.186  3.5202 4.486839       4.703343  
1 1 1 -15 19  9  o 98.603  3.2037 93980.84   6092.54   102908.80  8642.46   85160.80   8590.08   103.143 4.3485 93.791  4.7580 9.352066       6.445817  
1 1 1 -15 19  10 o 82.466  2.9081 65749.48   4624.21   65792.26   6578.68   65707.72   6501.26   82.440  4.1454 82.389  4.0988 0.5079651E-01  5.829652  
1 1 1 -15 19  11 o 64.289  3.7348 40043.33   4616.95   40043.33   4616.95   0.0000     0.0000    64.289  3.7348 ?       ?      0.000000       3.734787  
1 1 1 -15 19  12 o 94.474  3.1518 86279.34   5742.39   86279.34   5742.39   0.0000     0.0000    94.474  3.1518 ?       ?      0.000000       3.151804  
1 1 1 -15 19  13 o 60.907  2.5928 35885.82   3042.83   35885.82   3042.83   0.0000     0.0000    60.907  2.5928 ?       ?      0.000000       2.592832  
1 1 1 -15 19  14 o 52.225  2.4758 26395.93   2489.95   26395.93   2489.95   0.0000     0.0000    52.225  2.4758 ?       ?      0.000000       2.475815  
1 1 1 -15 19  15 o 47.075  2.4260 21454.84   2198.02   21454.84   2198.02   0.0000     0.0000    47.075  2.4260 ?       ?      0.000000       2.425957  
1 1 1 -15 19  16 o 39.301  2.3428 14967.68   1770.09   14967.68   1770.09   0.0000     0.0000    39.301  2.3428 ?       ?      0.000000       2.342789  
1 1 1 -15 20  1  o 101.662 3.2858 99902.15   6442.54   100040.30  9081.57   99762.13   9140.99   101.680 4.6370 101.537 4.6742 0.1434860      6.584076  
1 1 1 -15 20  2  o 95.826  3.1757 88765.89   5868.81   87642.44   8267.30   89907.16   8332.60   95.163  4.5113 96.389  4.4887 -1.225479      6.363969  
1 1 1 -15 20  3  o 75.360  2.8140 54914.26   4088.15   54051.18   5756.30   55792.62   5807.05   74.710  4.0043 75.909  3.9751 -1.198929      5.642307  
1 1 1 -15 20  4  o 70.424  2.7317 47961.71   3708.23   44910.50   5224.46   51059.58   5264.23   68.081  3.9911 72.620  3.7665 -4.538353      5.487733  
1 1 1 -15 20  5  o 67.649  2.6913 44260.19   3509.07   48063.39   4945.92   40405.31   4979.41   70.457  3.6473 64.563  4.0135 5.894615       5.423164  
1 1 1 -15 20  6  o 36.748  2.3143 13091.68   1634.06   10560.32   2309.46   15629.45   2312.37   32.862  3.7034 40.120  3.0064 -7.257191      4.770062  
1 1 1 -15 20  7  o 87.697  3.0138 74350.27   5096.60   83127.88   7214.74   65606.95   7200.63   92.696  4.0399 82.302  4.5480 10.39359       6.083196  
1 1 1 -15 20  8  o 62.135  2.5927 37344.50   3104.29   42602.12   4405.09   32157.71   4375.32   66.333  3.4506 57.573  3.9593 8.759983       5.251880  
1 1 1 -15 20  9  o 95.137  3.1365 87493.05   5754.86   98985.59   8171.57   76184.13   8106.03   101.161 4.1918 88.697  4.7496 12.46377       6.334816  
1 1 1 -15 20  10 o 42.133  2.3248 17193.73   1884.30   21443.40   2695.32   13131.20   2635.31   47.030  2.9830 36.683  3.7737 10.34687       4.810297  
1 1 1 -15 20  11 o 60.701  2.6013 35644.14   3042.28   35644.14   3042.28   0.0000     0.0000    60.701  2.6013 ?       ?      0.000000       2.601253  
1 1 1 -15 20  12 o 94.476  3.1555 86282.52   5749.22   86282.52   5749.22   0.0000     0.0000    94.476  3.1555 ?       ?      0.000000       3.155511  
1 1 1 -15 20  13 o 53.669  2.4963 27872.94   2580.19   27872.94   2580.19   0.0000     0.0000    53.669  2.4963 ?       ?      0.000000       2.496269  
1 1 1 -15 20  14 o 87.780  3.0246 74491.38   5119.73   74491.38   5119.73   0.0000     0.0000    87.780  3.0246 ?       ?      0.000000       3.024620  
1 1 1 -15 20  15 o 37.280  2.3196 13472.25   1661.74   13472.25   1661.74   0.0000     0.0000    37.280  2.3196 ?       ?      0.000000       2.319580  
1 1 1 -15 21  1  o 68.212  2.5037 44989.21   3292.55   40989.79   4298.73   50665.66   5121.29   65.063  3.4333 72.343  3.6777 -7.279991      5.031251  
1 1 1 -15 21  2  o 123.107 3.7131 146473.80  8817.66   141921.30  12434.83  151078.30  12505.59  121.117 5.3293 124.976 5.1927 -3.859329      7.440824  
1 1 1 -15 21  3  o 57.497  2.5583 31984.93   2833.56   31882.82   3981.53   32089.71   4033.49   57.348  3.6134 57.532  3.6491 -0.1842575     5.135407  
1 1 1 -15 21  4  o 34.497  2.3148 11543.04   1533.21   12695.84   2162.27   10377.31   2174.36   36.125  3.1302 32.594  3.5096 3.530743       4.702702  
1 1 1 -15 21  5  o 86.222  2.9952 71871.33   4979.76   67930.73   7027.30   75846.09   7057.69   83.762  4.3592 88.530  4.1395 -4.768631      6.011500  
1 1 1 -15 21  6  o 60.221  2.5777 35082.77   2990.96   39093.94   4223.66   31047.98   4236.08   63.535  3.4553 56.570  3.9014 6.965038       5.211485  
1 1 1 -15 21  7  o 20.580  2.2823 4140.12    891.862   3302.22    1272.14   4950.02    1250.70   18.158  3.7518 22.448  2.9568 -4.289633      4.776946  
1 1 1 -15 21  8  o 48.302  2.4150 22584.97   2245.62   24273.61   3195.09   20936.54   3156.83   50.028  3.3260 46.429  3.5476 3.598694       4.862867  
1 1 1 -15 21  9  o 37.628  2.3039 13722.98   1666.18   15392.93   2365.57   12078.83   2347.22   39.806  3.1017 35.195  3.4997 4.611195       4.676386  
1 1 1 -15 21  10 o 56.042  2.4960 30386.53   2694.61   31141.56   3839.31   29653.55   3782.84   56.680  3.5249 55.302  3.5609 1.378410       5.010494  
1 1 1 -15 21  11 o 17.020  2.4468 2854.58    781.157   2854.58    781.157   0.0000     0.0000    17.020  2.4468 ?       ?      0.000000       2.446801  
1 1 1 -15 21  12 o 66.429  2.6806 42679.74   3431.81   42679.74   3431.81   0.0000     0.0000    66.429  2.6806 ?       ?      0.000000       2.680581  
1 1 1 -15 21  13 o 50.924  2.4570 25099.32   2409.25   25099.32   2409.25   0.0000     0.0000    50.924  2.4570 ?       ?      0.000000       2.457020  
1 1 1 -15 21  14 o 32.491  2.3103 10245.27   1440.21   10245.27   1440.21   0.0000     0.0000    32.491  2.3103 ?       ?      0.000000       2.310325  
1 1 1 -15 22  1  o 40.946  2.3825 16244.28   1875.89   15928.95   2630.03   16570.84   2676.41   40.473  3.3961 41.287  3.3864 -0.8138542     4.795941  
1 1 1 -15 22  2  o 127.214 3.7992 156407.41  9323.20   157796.70  13149.21  155002.91  13221.09  127.723 5.3427 126.582 5.4209 1.141045       7.611220  
1 1 1 -15 22  3  o 44.717  2.4070 19363.96   2070.96   18816.92   2914.40   19921.93   2943.36   44.009  3.4568 45.295  3.3894 -1.286594      4.841240  
1 1 1 -15 22  4  o 51.222  2.4767 25394.15   2442.72   25497.78   3440.95   25288.88   3468.28   51.268  3.4963 51.053  3.5396 0.2144127      4.975264  
1 1 1 -15 22  5  o 88.267  3.0346 75320.64   5165.25   73589.45   7295.55   77060.63   7314.02   87.190  4.3464 89.232  4.2565 -2.042007      6.083540  
1 1 1 -15 22  6  o 40.259  2.3643 15704.26   1830.07   19201.87   2598.97   12264.48   2577.39   44.490  3.0432 35.433  3.8272 9.056717       4.889675  
1 1 1 -15 22  7  f 78.348  2.8514 59351.98   4307.22   58651.25   6102.65   60047.52   6080.06   77.830  4.0744 78.756  4.0107 -0.9267426     5.717213  
1 1 1 -15 22  8  o 56.015  2.5122 30358.80   2710.73   31770.34   3846.93   28966.73   3820.30   57.254  3.4959 54.650  3.6405 2.603855       5.047229  
1 1 1 -15 22  9  o 45.798  2.3853 20308.21   2102.42   23706.55   3007.80   17061.58   2939.90   49.448  3.1664 41.874  3.6726 7.573532       4.849103  
1 1 1 -15 22  10 o 23.880  2.2676 5556.22    1033.26   6083.25    1477.92   5052.31    1445.13   24.902  3.1430 22.621  3.4142 2.281538       4.640620  
1 1 1 -15 22  11 o 15.881  2.5572 2497.20    757.672   2497.20    757.672   0.0000     0.0000    15.881  2.5572 ?       ?      0.000000       2.557225  
1 1 1 -15 22  12 o 24.377  2.2882 5788.73    1064.64   5788.73    1064.64   0.0000     0.0000    24.377  2.2882 ?       ?      0.000000       2.288204  
1 1 1 -15 23  1  f 29.678  2.3349 8557.82    1327.48   9053.93    1855.31   8037.42    1900.18   30.453  3.2026 28.637  3.5091 1.816217       4.750838  
1 1 1 -15 23  2  o 7.8464  2.6374 554.181    472.061   614.872    680.640   497.929    655.273   8.7539  3.1525 8.2611  3.0739 0.4928389      4.403054  
1 1 1 -15 23  3  o 35.968  2.3376 12544.83   1614.94   12606.21   2272.16   12482.17   2295.75   35.980  3.3069 35.796  3.3602 0.1839066      4.714511  
1 1 1 -15 23  4  o 34.274  2.3197 11395.06   1526.38   12428.09   2155.55   10356.12   2161.71   35.737  3.1557 32.562  3.4921 3.174442       4.706672  
1 1 1 -15 23  5  o 93.810  3.1386 85072.31   5678.05   93844.41   8021.69   76263.88   8038.29   98.493  4.2271 88.746  4.7070 9.746681       6.326444  
1 1 1 -15 23  6  o 61.872  2.6145 37030.30   3116.98   32415.20   4386.56   41737.04   4429.90   57.804  3.9533 65.651  3.5067 -7.846703      5.284442  
1 1 1 -15 23  7  o 55.225  2.5095 29510.33   2669.43   28128.84   3777.33   30888.64   3772.97   53.849  3.6539 56.452  3.4777 -2.602585      5.044327  
1 1 1 -15 23  8  o 41.335  2.3533 16551.70   1870.82   18333.64   2647.55   14774.61   2643.94   43.458  3.1766 38.955  3.5536 4.503174       4.766399  
1 1 1 -15 23  9  o 68.766  2.6838 45730.25   3557.21   49538.78   5070.48   42039.04   4991.77   71.532  3.6829 65.864  3.9425 5.667320       5.395039  
1 1 1 -15 23  10 o 32.686  2.3124 10367.99   1450.26   10367.99   1450.26   0.0000     0.0000    32.686  2.3124 ?       ?      0.000000       2.312415  
1 1 1 -15 24  1  o 48.964  2.4630 23209.15   2321.58   22786.18   3235.48   23658.03   3333.11   48.453  3.4809 49.373  3.5187 -0.9202690     4.949581  
1 1 1 -15 24  2  o 61.747  2.6140 36881.89   3110.06   36620.37   4356.08   37153.80   4441.74   61.473  3.6862 61.918  3.7319 -0.4449692     5.245513  
1 1 1 -15 24  3  o 21.123  2.3468 4361.45    941.187   4420.74    1328.77   4301.76    1333.32   21.135  3.3685 20.833  3.4335 0.3020973      4.809953  
1 1 1 -15 24  4  o 28.778  2.3701 8051.04    1305.52   8231.65    1819.68   7859.47    1874.08   29.010  3.3071 28.314  3.5019 0.6953754      4.816634  
1 1 1 -15 24  5  o 63.268  2.6343 38719.22   3211.68   39457.39   4502.46   37954.54   4582.61   63.819  3.6687 62.579  3.8099 1.239693       5.289100  
1 1 1 -15 24  6  o 38.354  2.3727 14258.45   1748.85   12336.04   2453.81   16243.00   2493.15   35.559  3.6239 40.890  3.1822 -5.331886      4.822736  
1 1 1 -15 24  7  o 29.743  2.3150 8593.83    1319.28   8673.77    1843.51   8509.92    1888.81   29.794  3.2570 29.494  3.3769 0.2995892      4.691615  
1 1 1 -15 24  8  o 68.070  2.6769 44810.98   3512.12   48195.71   4987.52   41481.68   4946.51   70.553  3.6731 65.425  3.9331 5.127991       5.381554  
1 1 1 -15 24  9  f 24.734  2.2860 5957.83    1079.62   6677.52    1561.99   5299.50    1493.91   26.106  3.1626 23.175  3.4423 2.931139       4.674517  
1 1 1 -15 25  1  o 33.876  2.3423 11134.30   1522.95   11477.18   2126.10   10772.98   2182.55   34.323  3.2461 33.223  3.4520 1.100098       4.738492  
1 1 1 -15 25  2  o 17.943  2.7184 3179.37    912.508   2950.64    1178.72   3521.48    1441.57   17.154  3.6692 18.733  4.0989 -1.579399      5.501237  
1 1 1 -15 25  3  o 25.679  2.3814 6421.92    1167.52   5916.31    1608.96   6984.24    1696.78   24.506  3.4990 26.683  3.3676 -2.176964      4.856312  
1 1 1 -15 25  4  o 18.216  2.5440 3266.17    870.552   2512.27    1189.10   4136.99    1277.99   15.818  3.9141 20.432  3.3552 -4.613379      5.155324  
1 1 1 -15 25  5  o 29.677  2.3359 8557.23    1328.00   6958.81    1846.09   10271.44   1911.79   26.591  3.6946 32.469  3.0860 -5.877569      4.813865  
1 1 1 -15 25  6  f 28.960  2.3304 8150.92    1292.35   7239.31    1796.86   9127.85    1860.11   27.156  3.5082 30.579  3.1970 -3.423334      4.746373  
1 1 1 -15 25  7  o 37.371  2.3133 13537.20   1661.34   12915.72   2348.85   14159.36   2350.13   36.417  3.3784 38.158  3.2192 -1.741131      4.666543  
1 1 1 -15 26  1  o 46.007  2.4546 20496.89   2173.00   19472.64   3012.22   21608.32   3137.79   44.769  3.5121 47.178  3.4682 -2.408787      4.935876  
1 1 1 -15 26  2  o 62.992  2.6498 38382.74   3216.32   38301.98   4475.14   38469.01   4625.71   62.872  3.7021 63.003  3.8198 -0.1303825     5.319380  
1 1 1 -15 26  3  o 33.165  2.3595 10674.41   1501.33   9836.02    2082.02   11582.55   2166.91   31.729  3.4535 34.477  3.2945 -2.748201      4.772892  
1 1 1 -15 26  4  f 22.433  2.4820 4918.81    1057.33   4570.17    1428.88   5340.75    1571.92   21.468  3.5719 23.242  3.6199 -1.773726      5.085462  
1 1 1 -15 27  1  o 22.451  2.5859 4931.62    1100.74   4486.38    1459.83   5518.34    1675.79   21.249  3.6912 23.608  3.8050 -2.358339      5.301258  
1 1 1 -14 -19 10 o 19.134  2.8855 3614.59    1033.10   3614.59    1033.10   0.0000     0.0000    19.134  2.8855 ?       ?      0.000000       2.885477  
1 1 1 -14 -19 11 o 53.759  2.5564 27969.34   2646.44   27969.34   2646.44   0.0000     0.0000    53.759  2.5564 ?       ?      0.000000       2.556390  
1 1 1 -14 -19 12 o 27.790  2.5500 7519.95    1353.29   7519.95    1353.29   0.0000     0.0000    27.790  2.5500 ?       ?      0.000000       2.549991  
1 1 1 -14 -19 13 o 7.0868  2.7532 296.881    539.928   296.881    539.928   0.0000     0.0000    7.0868  2.7532 ?       ?      0.000000       2.753162  
1 1 1 -14 -19 14 o 8.5038  3.1897 512.024    708.437   512.024    708.437   0.0000     0.0000    8.5038  3.1897 ?       ?      0.000000       3.189679  
1 1 1 -14 -19 15 o 9.5417  3.3248 779.920    751.775   779.920    751.775   0.0000     0.0000    9.5417  3.3248 ?       ?      0.000000       3.324780  
1 1 1 -14 -19 16 o 22.304  2.8658 4882.67    1205.91   4882.67    1205.91   0.0000     0.0000    22.304  2.8658 ?       ?      0.000000       2.865819  
1 1 1 -14 -19 17 o 10.281  3.5051 934.987    833.920   934.987    833.920   0.0000     0.0000    10.281  3.5051 ?       ?      0.000000       3.505063  
1 1 1 -14 -19 18 o 16.035  3.3187 2575.23    993.807   2575.23    993.807   0.0000     0.0000    16.035  3.3187 ?       ?      0.000000       3.318706  
1 1 1 -14 -19 19 o 21.819  2.7845 4671.90    1146.64   4671.90    1146.64   0.0000     0.0000    21.819  2.7845 ?       ?      0.000000       2.784523  
1 1 1 -14 -18 6  o 31.238  2.4703 9481.44    1478.16   9481.44    1478.16   0.0000     0.0000    31.238  2.4703 ?       ?      0.000000       2.470325  
1 1 1 -14 -18 7  o 19.192  2.7506 3629.29    990.385   3629.29    990.385   0.0000     0.0000    19.192  2.7506 ?       ?      0.000000       2.750611  
1 1 1 -14 -18 8  o 19.496  2.7906 3744.83    1020.75   3744.83    1020.75   0.0000     0.0000    19.496  2.7906 ?       ?      0.000000       2.790627  
1 1 1 -14 -18 9  o 12.755  3.4430 1623.28    867.679   1623.28    867.679   0.0000     0.0000    12.755  3.4430 ?       ?      0.000000       3.442988  
1 1 1 -14 -18 10 o 9.6525  3.4688 751.258    823.593   751.258    823.593   0.0000     0.0000    9.6525  3.4688 ?       ?      0.000000       3.468839  
1 1 1 -14 -18 11 o 37.274  2.4516 13473.87   1754.95   13473.87   1754.95   0.0000     0.0000    37.274  2.4516 ?       ?      0.000000       2.451568  
1 1 1 -14 -18 12 o 19.084  2.8672 3595.09    1024.04   3595.09    1024.04   0.0000     0.0000    19.084  2.8672 ?       ?      0.000000       2.867160  
1 1 1 -14 -18 13 o 22.673  2.6652 5032.43    1144.75   5032.43    1144.75   0.0000     0.0000    22.673  2.6652 ?       ?      0.000000       2.665234  
1 1 1 -14 -18 14 o 10.728  3.5220 1061.08    842.993   1061.08    842.993   0.0000     0.0000    10.728  3.5220 ?       ?      0.000000       3.521950  
1 1 1 -14 -18 15 o 8.6475  3.1273 593.886    670.681   593.886    670.681   0.0000     0.0000    8.6475  3.1273 ?       ?      0.000000       3.127340  
1 1 1 -14 -18 16 f 5.7957  2.6618 -513.0460  679.860   -513.0460  679.860   0.0000     0.0000    5.7957  2.6618 ?       ?      0.000000       2.661829  
1 1 1 -14 -18 17 o 9.8592  3.4843 812.010    827.593   812.010    827.593   0.0000     0.0000    9.8592  3.4843 ?       ?      0.000000       3.484290  
1 1 1 -14 -18 18 o 19.599  3.0082 3795.11    1102.24   3795.11    1102.24   0.0000     0.0000    19.599  3.0082 ?       ?      0.000000       3.008166  
1 1 1 -14 -18 19 o 7.1810  2.8576 249.362    593.980   249.362    593.980   0.0000     0.0000    7.1810  2.8576 ?       ?      0.000000       2.857620  
1 1 1 -14 -18 20 o 24.494  2.5943 5858.40    1208.57   5858.40    1208.57   0.0000     0.0000    24.494  2.5943 ?       ?      0.000000       2.594299  
1 1 1 -14 -18 21 o 8.7846  3.1870 607.959    697.219   607.959    697.219   0.0000     0.0000    8.7846  3.1870 ?       ?      0.000000       3.186975  
1 1 1 -14 -18 22 o 14.052  3.2621 1983.54    868.166   1983.54    868.166   0.0000     0.0000    14.052  3.2621 ?       ?      0.000000       3.262124  
1 1 1 -14 -17 3  o 21.946  3.6808 4777.54    1504.81   4777.54    1504.81   0.0000     0.0000    21.946  3.6808 ?       ?      0.000000       3.680758  
1 1 1 -14 -17 4  o 14.173  3.0544 2014.85    811.361   2014.85    811.361   0.0000     0.0000    14.173  3.0544 ?       ?      0.000000       3.054417  
1 1 1 -14 -17 5  o 26.881  2.5539 7040.22    1309.91   7040.22    1309.91   0.0000     0.0000    26.881  2.5539 ?       ?      0.000000       2.553940  
1 1 1 -14 -17 6  o 13.339  4.0175 1729.74    1119.78   1729.74    1119.78   0.0000     0.0000    13.339  4.0175 ?       ?      0.000000       4.017512  
1 1 1 -14 -17 7  o 8.7369  3.1977 587.102    704.118   587.102    704.118   0.0000     0.0000    8.7369  3.1977 ?       ?      0.000000       3.197675  
1 1 1 -14 -17 8  o 26.200  2.5354 6690.40    1266.86   6690.40    1266.86   0.0000     0.0000    26.200  2.5354 ?       ?      0.000000       2.535425  
1 1 1 -14 -17 9  o 8.9752  3.3368 589.448    771.870   589.448    771.870   0.0000     0.0000    8.9752  3.3368 ?       ?      0.000000       3.336801  
1 1 1 -14 -17 10 f 26.822  2.5470 7009.34    1303.48   7009.34    1303.48   0.0000     0.0000    26.822  2.5470 ?       ?      0.000000       2.546957  
1 1 1 -14 -17 11 o 31.028  2.4800 9355.82    1473.73   9355.82    1473.73   0.0000     0.0000    31.028  2.4800 ?       ?      0.000000       2.480029  
1 1 1 -14 -17 12 o 29.281  2.4988 8338.95    1399.52   8338.95    1399.52   0.0000     0.0000    29.281  2.4988 ?       ?      0.000000       2.498822  
1 1 1 -14 -17 13 o 31.144  2.4833 9425.29    1481.21   9425.29    1481.21   0.0000     0.0000    31.144  2.4833 ?       ?      0.000000       2.483280  
1 1 1 -14 -17 14 o 20.601  2.7819 4172.38    1078.49   4172.38    1078.49   0.0000     0.0000    20.601  2.7819 ?       ?      0.000000       2.781884  
1 1 1 -14 -17 15 o 23.470  2.7019 5389.26    1202.32   5389.26    1202.32   0.0000     0.0000    23.470  2.7019 ?       ?      0.000000       2.701931  
1 1 1 -14 -17 16 o 21.675  2.8430 4614.15    1161.38   4614.15    1161.38   0.0000     0.0000    21.675  2.8430 ?       ?      0.000000       2.843038  
1 1 1 -14 -17 17 o 48.680  2.5127 22943.41   2354.25   22943.41   2354.25   0.0000     0.0000    48.680  2.5127 ?       ?      0.000000       2.512715  
1 1 1 -14 -17 18 o 16.340  3.1432 2665.81    955.877   2665.81    955.877   0.0000     0.0000    16.340  3.1432 ?       ?      0.000000       3.143190  
1 1 1 -14 -17 19 o 9.9337  3.1806 928.239    690.005   928.239    690.005   0.0000     0.0000    9.9337  3.1806 ?       ?      0.000000       3.180607  
1 1 1 -14 -17 20 o 19.803  2.7561 3859.70    1025.53   3859.70    1025.53   0.0000     0.0000    19.803  2.7561 ?       ?      0.000000       2.756140  
1 1 1 -14 -17 21 f 26.976  2.5361 7088.98    1305.75   7088.98    1305.75   0.0000     0.0000    26.976  2.5361 ?       ?      0.000000       2.536145  
1 1 1 -14 -17 22 o 12.138  3.3183 1467.68    799.965   1467.68    799.965   0.0000     0.0000    12.138  3.3183 ?       ?      0.000000       3.318259  
1 1 1 -14 -17 23 o 18.183  4.2267 3321.49    1455.97   3321.49    1455.97   0.0000     0.0000    18.183  4.2267 ?       ?      0.000000       4.226733  
1 1 1 -14 -17 24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -16 1  f 14.140  3.5390 2006.76    964.050   2006.76    964.050   0.0000     0.0000    14.140  3.5390 ?       ?      0.000000       3.539009  
1 1 1 -14 -16 2  o 19.449  2.6673 3720.85    975.469   3720.85    975.469   0.0000     0.0000    19.449  2.6673 ?       ?      0.000000       2.667319  
1 1 1 -14 -16 3  o 37.588  2.4399 13699.79   1761.54   13699.79   1761.54   0.0000     0.0000    37.588  2.4399 ?       ?      0.000000       2.439897  
1 1 1 -14 -16 4  o 47.701  3.5912 22096.07   3283.97   22096.07   3283.97   0.0000     0.0000    47.701  3.5912 ?       ?      0.000000       3.591205  
1 1 1 -14 -16 5  o 38.044  2.4583 14033.97   1796.47   14033.97   1796.47   0.0000     0.0000    38.044  2.4583 ?       ?      0.000000       2.458308  
1 1 1 -14 -16 6  o 8.6145  3.1371 578.855    676.428   578.855    676.428   0.0000     0.0000    8.6145  3.1371 ?       ?      0.000000       3.137070  
1 1 1 -14 -16 7  o 6.7148  2.9064 -103.8801  693.128   -103.8801  693.128   0.0000     0.0000    6.7148  2.9064 ?       ?      0.000000       2.906383  
1 1 1 -14 -16 8  o 12.086  3.3993 1447.95    826.460   1447.95    826.460   0.0000     0.0000    12.086  3.3993 ?       ?      0.000000       3.399294  
1 1 1 -14 -16 9  o 19.734  2.9053 3841.14    1074.14   3841.14    1074.14   0.0000     0.0000    19.734  2.9053 ?       ?      0.000000       2.905344  
1 1 1 -14 -16 10 o 17.746  2.9293 3121.53    968.909   3121.53    968.909   0.0000     0.0000    17.746  2.9293 ?       ?      0.000000       2.929322  
1 1 1 -14 -16 11 o 20.429  2.7542 4102.84    1058.95   4102.84    1058.95   0.0000     0.0000    20.429  2.7542 ?       ?      0.000000       2.754217  
1 1 1 -14 -16 12 o 55.042  2.5503 29316.53   2703.50   29316.53   2703.50   0.0000     0.0000    55.042  2.5503 ?       ?      0.000000       2.550281  
1 1 1 -14 -16 13 o 26.408  2.5592 6797.30    1288.83   6797.30    1288.83   0.0000     0.0000    26.408  2.5592 ?       ?      0.000000       2.559174  
1 1 1 -14 -16 14 f 20.539  2.8048 4149.04    1083.48   4149.04    1083.48   0.0000     0.0000    20.539  2.8048 ?       ?      0.000000       2.804788  
1 1 1 -14 -16 15 o 22.490  2.8206 4960.91    1198.20   4960.91    1198.20   0.0000     0.0000    22.490  2.8206 ?       ?      0.000000       2.820564  
1 1 1 -14 -16 16 f 31.582  2.5338 9693.20    1532.43   9693.20    1532.43   0.0000     0.0000    31.582  2.5338 ?       ?      0.000000       2.533766  
1 1 1 -14 -16 17 o 14.442  3.4735 2095.13    956.844   2095.13    956.844   0.0000     0.0000    14.442  3.4735 ?       ?      0.000000       3.473463  
1 1 1 -14 -16 18 o 21.389  2.8020 4493.08    1129.60   4493.08    1129.60   0.0000     0.0000    21.389  2.8020 ?       ?      0.000000       2.802008  
1 1 1 -14 -16 19 o 12.223  3.2325 1494.12    774.607   1494.12    774.607   0.0000     0.0000    12.223  3.2325 ?       ?      0.000000       3.232479  
1 1 1 -14 -16 20 o 36.050  2.1256 12592.74   1473.31   12592.74   1473.31   0.0000     0.0000    36.050  2.1256 ?       ?      0.000000       2.125643  
1 1 1 -14 -16 21 o 15.774  2.7710 2473.64    813.364   2473.64    813.364   0.0000     0.0000    15.774  2.7710 ?       ?      0.000000       2.771040  
1 1 1 -14 -16 22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -16 23 o 8.9662  3.1314 686.027    667.100   274.141    1149.71   895.079    819.081   9.5293  3.9089 10.111  3.4730 -0.5813131     5.228862  
1 1 1 -14 -16 24 o 33.060  2.5436 10616.50   1611.52   12340.92   2261.55   8837.71    2296.92   35.595  3.3286 29.979  4.0726 5.615841       5.259802  
1 1 1 -14 -16 25 o 23.757  2.7999 5525.45    1259.95   7001.58    1800.15   4107.88    1764.09   26.689  3.5830 20.223  4.6186 6.465620       5.845435  
1 1 1 -14 -15 1  o 18.776  2.5930 3468.60    915.123   3468.60    915.123   0.0000     0.0000    18.776  2.5930 ?       ?      0.000000       2.592967  
1 1 1 -14 -15 2  o 45.656  2.4646 20186.42   2165.04   20186.42   2165.04   0.0000     0.0000    45.656  2.4646 ?       ?      0.000000       2.464625  
1 1 1 -14 -15 3  o 32.586  2.3762 10307.80   1485.05   10307.80   1485.05   0.0000     0.0000    32.586  2.3762 ?       ?      0.000000       2.376159  
1 1 1 -14 -15 4  o 48.401  2.4736 22680.10   2304.44   22680.10   2304.44   0.0000     0.0000    48.401  2.4736 ?       ?      0.000000       2.473560  
1 1 1 -14 -15 5  o 29.223  2.5454 8308.58    1422.21   8308.58    1422.21   0.0000     0.0000    29.223  2.5454 ?       ?      0.000000       2.545441  
1 1 1 -14 -15 6  o 39.523  2.4357 15140.82   1850.08   15140.82   1850.08   0.0000     0.0000    39.523  2.4357 ?       ?      0.000000       2.435706  
1 1 1 -14 -15 7  o 53.629  2.5621 27834.50   2645.80   27834.50   2645.80   0.0000     0.0000    53.629  2.5621 ?       ?      0.000000       2.562055  
1 1 1 -14 -15 8  o 8.8553  3.3042 566.383    758.201   566.383    758.201   0.0000     0.0000    8.8553  3.3042 ?       ?      0.000000       3.304219  
1 1 1 -14 -15 9  o 26.197  2.5528 6689.66    1275.16   6689.66    1275.16   0.0000     0.0000    26.197  2.5528 ?       ?      0.000000       2.552834  
1 1 1 -14 -15 10 o 30.507  2.4821 9046.19    1449.72   9046.19    1449.72   0.0000     0.0000    30.507  2.4821 ?       ?      0.000000       2.482112  
1 1 1 -14 -15 11 o 13.097  3.3070 1720.89    836.461   1720.89    836.461   0.0000     0.0000    13.097  3.3070 ?       ?      0.000000       3.306993  
1 1 1 -14 -15 12 o 44.994  2.4726 19607.67   2140.26   19607.67   2140.26   0.0000     0.0000    44.994  2.4726 ?       ?      0.000000       2.472589  
1 1 1 -14 -15 13 o 16.684  3.0760 2773.73    954.605   2773.73    954.605   0.0000     0.0000    16.684  3.0760 ?       ?      0.000000       3.075958  
1 1 1 -14 -15 14 o 16.845  3.0434 2824.61    953.615   2824.61    953.615   0.0000     0.0000    16.845  3.0434 ?       ?      0.000000       3.043378  
1 1 1 -14 -15 15 o 47.564  2.5079 21906.00   2295.56   21906.00   2295.56   0.0000     0.0000    47.564  2.5079 ?       ?      0.000000       2.507940  
1 1 1 -14 -15 16 o 17.751  3.1743 3135.04    1048.21   3135.04    1048.21   0.0000     0.0000    17.751  3.1743 ?       ?      0.000000       3.174280  
1 1 1 -14 -15 17 o 19.559  3.0349 3781.41    1109.20   3781.41    1109.20   0.0000     0.0000    19.559  3.0349 ?       ?      0.000000       3.034891  
1 1 1 -14 -15 18 o 48.753  2.4956 23011.43   2341.85   23011.43   2341.85   0.0000     0.0000    48.753  2.4956 ?       ?      0.000000       2.495595  
1 1 1 -14 -15 19 o 6.5793  2.7708 36.604     599.794   36.604     599.794   0.0000     0.0000    6.5793  2.7708 ?       ?      0.000000       2.770783  
1 1 1 -14 -15 20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -15 21 o 22.091  2.6620 4780.85    1112.85   4780.85    1112.85   0.0000     0.0000    22.091  2.6620 ?       ?      0.000000       2.662044  
1 1 1 -14 -15 22 o 15.839  4.4342 2489.38    1409.76   2489.38    1409.76   0.0000     0.0000    15.839  4.4342 ?       ?      0.000000       4.434153  
1 1 1 -14 -15 23 o 5.6724  2.6104 -513.4724  658.307   -1054.1570 1013.51   -118.8912  865.812   6.6718  3.1269 7.5276  3.2532 -0.8557930     4.512325  
1 1 1 -14 -15 24 o 20.672  2.9335 4208.80    1138.25   5148.17    1617.01   3286.15    1602.56   22.783  3.8095 18.099  4.5814 4.683626       5.958328  
1 1 1 -14 -15 25 o 12.258  3.5554 1479.01    890.624   1573.92    1294.70   1393.75    1227.08   13.142  4.3668 12.520  4.2521 0.6211462      6.095017  
1 1 1 -14 -15 26 o 17.787  3.0770 3142.87    1018.73   3431.85    1522.65   2908.68    1370.71   18.482  4.3404 17.020  4.1970 1.462336       6.037750  
1 1 1 -14 -14 1  o 61.231  2.6092 36268.24   3078.32   36268.24   3078.32   0.0000     0.0000    61.231  2.6092 ?       ?      0.000000       2.609228  
1 1 1 -14 -14 2  o 53.281  2.5177 27473.21   2583.31   27473.21   2583.31   0.0000     0.0000    53.281  2.5177 ?       ?      0.000000       2.517715  
1 1 1 -14 -14 3  o 45.850  2.4285 20355.72   2142.69   20355.72   2142.69   0.0000     0.0000    45.850  2.4285 ?       ?      0.000000       2.428549  
1 1 1 -14 -14 4  o 65.988  2.6837 42116.17   3412.87   42116.17   3412.87   0.0000     0.0000    65.988  2.6837 ?       ?      0.000000       2.683686  
1 1 1 -14 -14 5  o 12.397  3.2053 1539.72    773.008   1539.72    773.008   0.0000     0.0000    12.397  3.2053 ?       ?      0.000000       3.205333  
1 1 1 -14 -14 6  o 98.212  3.2221 93238.66   6103.10   93238.66   6103.10   0.0000     0.0000    98.212  3.2221 ?       ?      0.000000       3.222142  
1 1 1 -14 -14 7  o 40.032  2.4717 15533.04   1901.53   15533.04   1901.53   0.0000     0.0000    40.032  2.4717 ?       ?      0.000000       2.471695  
1 1 1 -14 -14 8  o 6.8576  2.8920 33.503     654.840   33.503     654.840   0.0000     0.0000    6.8576  2.8920 ?       ?      0.000000       2.891956  
1 1 1 -14 -14 9  o 7.6816  3.0870 254.483    700.098   254.483    700.098   0.0000     0.0000    7.6816  3.0870 ?       ?      0.000000       3.086962  
1 1 1 -14 -14 10 o 34.016  2.5107 11233.51   1637.66   11233.51   1637.66   0.0000     0.0000    34.016  2.5107 ?       ?      0.000000       2.510655  
1 1 1 -14 -14 11 o 19.259  2.8774 3660.73    1037.43   3660.73    1037.43   0.0000     0.0000    19.259  2.8774 ?       ?      0.000000       2.877371  
1 1 1 -14 -14 12 o 52.690  2.5324 26869.75   2569.31   26869.75   2569.31   0.0000     0.0000    52.690  2.5324 ?       ?      0.000000       2.532381  
1 1 1 -14 -14 13 o 33.502  2.1055 10880.86   1355.38   10880.86   1355.38   0.0000     0.0000    33.502  2.1055 ?       ?      0.000000       2.105503  
1 1 1 -14 -14 14 o 34.941  2.4851 11848.34   1665.97   11848.34   1665.97   0.0000     0.0000    34.941  2.4851 ?       ?      0.000000       2.485126  
1 1 1 -14 -14 15 o 58.708  2.6082 33346.41   2949.68   33346.41   2949.68   0.0000     0.0000    58.708  2.6082 ?       ?      0.000000       2.608163  
1 1 1 -14 -14 16 o 22.536  2.7986 4979.70    1191.85   4979.70    1191.85   0.0000     0.0000    22.536  2.7986 ?       ?      0.000000       2.798603  
1 1 1 -14 -14 17 o 6.3007  2.8440 -403.3108  734.633   -403.3108  734.633   0.0000     0.0000    6.3007  2.8440 ?       ?      0.000000       2.843951  
1 1 1 -14 -14 18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -14 19 o 26.853  2.2991 7013.83    1180.83   7013.83    1180.83   0.0000     0.0000    26.853  2.2991 ?       ?      0.000000       2.299121  
1 1 1 -14 -14 20 o 34.604  2.1483 11606.88   1428.57   11606.88   1428.57   0.0000     0.0000    34.604  2.1483 ?       ?      0.000000       2.148307  
1 1 1 -14 -14 21 o 38.195  2.1417 14131.07   1573.42   14131.07   1573.42   0.0000     0.0000    38.195  2.1417 ?       ?      0.000000       2.141664  
1 1 1 -14 -14 22 o 53.094  3.5591 27342.65   3628.30   27342.65   3628.30   0.0000     0.0000    53.094  3.5591 ?       ?      0.000000       3.559119  
1 1 1 -14 -14 23 o 64.935  2.6912 40785.56   3367.49   41759.40   4685.78   39745.35   4842.81   65.658  3.7105 64.036  3.9350 1.621475       5.408550  
1 1 1 -14 -14 24 o 66.636  2.4836 42936.43   3190.48   41332.05   4820.01   44187.54   4256.41   65.312  3.8383 67.568  3.2716 -2.255783      5.043447  
1 1 1 -14 -14 25 o 42.273  2.5060 17315.78   2036.61   18787.61   2832.05   15739.39   2930.91   43.982  3.3597 40.192  3.8220 3.789768       5.088692  
1 1 1 -14 -14 26 o 21.538  2.6631 4547.88    1084.15   5164.91    1660.06   4088.99    1431.62   22.807  3.9097 20.249  3.8005 2.557665       5.452476  
1 1 1 -14 -14 27 o 15.276  3.4389 2343.32    989.990   2968.91    1433.58   1773.02    1368.78   17.201  4.3217 13.805  4.4850 3.395379       6.228334  
1 1 1 -14 -13 1  o 55.770  2.5600 30096.39   2749.87   30096.39   2749.87   0.0000     0.0000    55.770  2.5600 ?       ?      0.000000       2.560013  
1 1 1 -14 -13 2  o 32.735  2.3721 10401.52   1489.44   10401.52   1489.44   0.0000     0.0000    32.735  2.3721 ?       ?      0.000000       2.372127  
1 1 1 -14 -13 3  o 79.557  2.8957 61196.48   4441.62   61196.48   4441.62   0.0000     0.0000    79.557  2.8957 ?       ?      0.000000       2.895749  
1 1 1 -14 -13 4  o 10.708  3.1089 1128.34    680.683   1128.34    680.683   0.0000     0.0000    10.708  3.1089 ?       ?      0.000000       3.108896  
1 1 1 -14 -13 5  o 65.291  2.6729 41231.96   3363.12   41231.96   3363.12   0.0000     0.0000    65.291  2.6729 ?       ?      0.000000       2.672870  
1 1 1 -14 -13 6  o 102.223 3.2966 101005.70  6499.37   101005.70  6499.37   0.0000     0.0000    102.223 3.2966 ?       ?      0.000000       3.296573  
1 1 1 -14 -13 7  o 70.752  2.7511 48410.20   3751.91   48410.20   3751.91   0.0000     0.0000    70.752  2.7511 ?       ?      0.000000       2.751128  
1 1 1 -14 -13 8  o 17.821  2.9656 3149.35    984.825   3149.35    984.825   0.0000     0.0000    17.821  2.9656 ?       ?      0.000000       2.965635  
1 1 1 -14 -13 9  o 125.373 3.7535 151914.30  9077.80   151914.30  9077.80   0.0000     0.0000    125.373 3.7535 ?       ?      0.000000       3.753490  
1 1 1 -14 -13 10 o 33.922  2.4456 11168.67   1591.36   11168.67   1591.36   0.0000     0.0000    33.922  2.4456 ?       ?      0.000000       2.445625  
1 1 1 -14 -13 11 o 35.941  2.4604 12531.88   1697.48   12531.88   1697.48   0.0000     0.0000    35.941  2.4604 ?       ?      0.000000       2.460428  
1 1 1 -14 -13 12 f 43.998  2.4758 18751.28   2095.17   18751.28   2095.17   0.0000     0.0000    43.998  2.4758 ?       ?      0.000000       2.475801  
1 1 1 -14 -13 13 o 15.081  3.2890 2282.04    930.857   2282.04    930.857   0.0000     0.0000    15.081  3.2890 ?       ?      0.000000       3.288991  
1 1 1 -14 -13 14 o 29.254  2.4860 8323.18    1391.16   8323.18    1391.16   0.0000     0.0000    29.254  2.4860 ?       ?      0.000000       2.485961  
1 1 1 -14 -13 15 f 38.837  2.1672 14610.04   1619.02   14610.04   1619.02   0.0000     0.0000    38.837  2.1672 ?       ?      0.000000       2.167195  
1 1 1 -14 -13 16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -13 17 o 50.240  2.5254 24433.69   2442.41   24433.69   2442.41   0.0000     0.0000    50.240  2.5254 ?       ?      0.000000       2.525444  
1 1 1 -14 -13 18 o 25.915  2.5939 6549.99    1280.75   6549.99    1280.75   0.0000     0.0000    25.915  2.5939 ?       ?      0.000000       2.593878  
1 1 1 -14 -13 19 o 28.487  2.5564 7898.93    1391.45   7898.93    1391.45   0.0000     0.0000    28.487  2.5564 ?       ?      0.000000       2.556432  
1 1 1 -14 -13 20 o 28.585  2.3268 7942.12    1273.36   7942.12    1273.36   0.0000     0.0000    28.585  2.3268 ?       ?      0.000000       2.326778  
1 1 1 -14 -13 21 o 29.597  2.5499 8521.40    1443.30   8521.40    1443.30   0.0000     0.0000    29.597  2.5499 ?       ?      0.000000       2.549924  
1 1 1 -14 -13 22 o 26.965  3.6989 7152.83    1875.54   7152.83    1875.54   0.0000     0.0000    26.965  3.6989 ?       ?      0.000000       3.698936  
1 1 1 -14 -13 23 o 30.478  2.2740 9019.33    1328.80   8160.51    1692.19   10400.64   2146.09   28.907  3.0785 32.637  3.4575 -3.729271      4.629379  
1 1 1 -14 -13 24 o 29.441  2.2334 8418.00    1260.37   7234.65    2002.90   9193.79    1621.70   27.089  3.9444 30.733  2.7618 -3.643991      4.815141  
1 1 1 -14 -13 25 o 14.907  3.4297 2232.31    966.818   2351.91    1385.71   2118.87    1349.58   15.434  4.4221 14.741  4.4039 0.6928596      6.240925  
1 1 1 -14 -13 26 o 16.681  3.2532 2779.80    1010.34   2772.03    1438.55   2787.37    1419.33   16.649  4.4061 16.686  4.3579 -0.3634262E-01 6.197157  
1 1 1 -14 -13 27 o 33.450  2.5215 10865.44   1616.84   10772.68   2249.55   10964.57   2325.47   33.211  3.5631 33.499  3.6538 -0.2881012     5.103484  
1 1 1 -14 -13 28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -12 1  o 35.876  2.4066 12484.24   1657.78   12484.24   1657.78   0.0000     0.0000    35.876  2.4066 ?       ?      0.000000       2.406634  
1 1 1 -14 -12 2  o 44.551  2.4315 19222.35   2084.07   19222.35   2084.07   0.0000     0.0000    44.551  2.4315 ?       ?      0.000000       2.431502  
1 1 1 -14 -12 3  o 114.243 3.5312 126146.20  7781.47   126146.20  7781.47   0.0000     0.0000    114.243 3.5312 ?       ?      0.000000       3.531211  
1 1 1 -14 -12 4  o 20.942  2.6959 4304.81    1065.04   4304.81    1065.04   0.0000     0.0000    20.942  2.6959 ?       ?      0.000000       2.695913  
1 1 1 -14 -12 5  o 96.810  3.1972 90597.02   5969.38   90597.02   5969.38   0.0000     0.0000    96.810  3.1972 ?       ?      0.000000       3.197242  
1 1 1 -14 -12 6  o 25.722  2.4871 6448.49    1220.08   6448.49    1220.08   0.0000     0.0000    25.722  2.4871 ?       ?      0.000000       2.487114  
1 1 1 -14 -12 7  o 74.912  2.8170 54263.96   4068.08   54263.96   4068.08   0.0000     0.0000    74.912  2.8170 ?       ?      0.000000       2.816988  
1 1 1 -14 -12 8  o 55.506  2.5598 29812.83   2736.56   29812.83   2736.56   0.0000     0.0000    55.506  2.5598 ?       ?      0.000000       2.559797  
1 1 1 -14 -12 9  o 93.235  3.1286 84031.57   5625.21   84031.57   5625.21   0.0000     0.0000    93.235  3.1286 ?       ?      0.000000       3.128584  
1 1 1 -14 -12 10 o 83.811  2.9586 67911.51   4781.15   67911.51   4781.15   0.0000     0.0000    83.811  2.9586 ?       ?      0.000000       2.958578  
1 1 1 -14 -12 11 o 36.248  2.4244 12744.35   1687.40   12744.35   1687.40   0.0000     0.0000    36.248  2.4244 ?       ?      0.000000       2.424395  
1 1 1 -14 -12 12 o 97.271  3.1993 91460.14   6001.70   91460.14   6001.70   0.0000     0.0000    97.271  3.1993 ?       ?      0.000000       3.199295  
1 1 1 -14 -12 13 o 34.911  2.4795 11827.65   1660.82   11827.65   1660.82   0.0000     0.0000    34.911  2.4795 ?       ?      0.000000       2.479540  
1 1 1 -14 -12 14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -12 15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -12 16 o 28.021  2.3309 7634.13    1249.94   7634.13    1249.94   0.0000     0.0000    28.021  2.3309 ?       ?      0.000000       2.330903  
1 1 1 -14 -12 17 o 22.493  2.3999 4940.78    1026.37   4940.78    1026.37   0.0000     0.0000    22.493  2.3999 ?       ?      0.000000       2.399867  
1 1 1 -14 -12 18 o 29.363  2.3242 8377.59    1307.23   8377.59    1307.23   0.0000     0.0000    29.363  2.3242 ?       ?      0.000000       2.324206  
1 1 1 -14 -12 19 o 9.2911  3.4909 607.124    849.318   607.124    849.318   0.0000     0.0000    9.2911  3.4909 ?       ?      0.000000       3.490889  
1 1 1 -14 -12 20 o 56.253  2.5616 30618.72   2775.52   30618.72   2775.52   0.0000     0.0000    56.253  2.5616 ?       ?      0.000000       2.561605  
1 1 1 -14 -12 21 o 26.085  2.3865 6625.01    1188.87   6625.01    1188.87   0.0000     0.0000    26.085  2.3865 ?       ?      0.000000       2.386459  
1 1 1 -14 -12 22 o 26.509  3.7144 6917.97    1849.43   6917.97    1849.43   0.0000     0.0000    26.509  3.7144 ?       ?      0.000000       3.714390  
1 1 1 -14 -12 23 o 26.809  2.4769 6999.26    1267.89   7473.21    1696.40   6399.43    1908.41   27.630  3.2407 25.434  4.0187 2.196783       5.162541  
1 1 1 -14 -12 24 o 19.611  2.6659 3781.86    983.516   2780.16    1398.21   4762.90    1383.71   16.659  4.3127 21.956  3.3710 -5.296818      5.473843  
1 1 1 -14 -12 25 o 44.494  2.4966 19176.66   2136.65   18625.36   2962.90   19774.00   3084.12   43.777  3.5347 45.112  3.5691 -1.335506      5.023200  
1 1 1 -14 -12 26 o 10.694  3.6304 1017.36    894.495   1079.20    1223.28   946.305    1311.32   11.668  4.2231 11.566  4.3393 0.1022158      6.055080  
1 1 1 -14 -12 27 o 50.567  3.5264 24810.37   3422.07   24810.37   3422.07   0.0000     0.0000    50.567  3.5264 ?       ?      0.000000       3.526358  
1 1 1 -14 -12 28 o 30.825  2.2851 9225.65    1350.63   10087.03   1736.91   7908.10    2148.13   32.197  2.8219 28.333  4.0402 3.864399       4.928104  
1 1 1 -14 -12 29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -11 1  o 94.295  3.1542 85953.52   5735.79   85953.52   5735.79   0.0000     0.0000    94.295  3.1542 ?       ?      0.000000       3.154177  
1 1 1 -14 -11 2  o 65.643  2.6866 41677.26   3398.58   41677.26   3398.58   0.0000     0.0000    65.643  2.6866 ?       ?      0.000000       2.686584  
1 1 1 -14 -11 3  o 41.657  2.4638 16815.18   1973.25   16815.18   1973.25   0.0000     0.0000    41.657  2.4638 ?       ?      0.000000       2.463790  
1 1 1 -14 -11 4  f 81.216  2.9235 63774.09   4577.84   63774.09   4577.84   0.0000     0.0000    81.216  2.9235 ?       ?      0.000000       2.923469  
1 1 1 -14 -11 5  o 61.623  2.6400 36735.22   3134.55   36735.22   3134.55   0.0000     0.0000    61.623  2.6400 ?       ?      0.000000       2.640034  
1 1 1 -14 -11 6  o 96.473  3.1907 89967.13   5936.42   89967.13   5936.42   0.0000     0.0000    96.473  3.1907 ?       ?      0.000000       3.190719  
1 1 1 -14 -11 7  o 68.160  2.7207 44931.54   3574.17   44931.54   3574.17   0.0000     0.0000    68.160  2.7207 ?       ?      0.000000       2.720749  
1 1 1 -14 -11 8  o 37.221  2.4444 13435.27   1747.34   13435.27   1747.34   0.0000     0.0000    37.221  2.4444 ?       ?      0.000000       2.444378  
1 1 1 -14 -11 9  o 46.298  2.4808 20756.91   2209.98   20756.91   2209.98   0.0000     0.0000    46.298  2.4808 ?       ?      0.000000       2.480776  
1 1 1 -14 -11 10 f 111.108 3.4626 119319.10  7420.67   119319.10  7420.67   0.0000     0.0000    111.108 3.4626 ?       ?      0.000000       3.462578  
1 1 1 -14 -11 11 o 65.396  2.6740 41364.57   3369.98   41364.57   3369.98   0.0000     0.0000    65.396  2.6740 ?       ?      0.000000       2.674012  
1 1 1 -14 -11 12 o 97.818  3.2058 92491.85   6047.90   92491.85   6047.90   0.0000     0.0000    97.818  3.2058 ?       ?      0.000000       3.205849  
1 1 1 -14 -11 13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -11 14 o 49.994  2.4507 24191.90   2358.88   24191.90   2358.88   0.0000     0.0000    49.994  2.4507 ?       ?      0.000000       2.450690  
1 1 1 -14 -11 15 f 47.011  2.4145 21396.83   2184.80   21396.83   2184.80   0.0000     0.0000    47.011  2.4145 ?       ?      0.000000       2.414549  
1 1 1 -14 -11 16 o 8.0328  2.8152 547.363    539.441   547.363    539.441   0.0000     0.0000    8.0328  2.8152 ?       ?      0.000000       2.815179  
1 1 1 -14 -11 17 o 13.856  2.5970 1914.46    669.405   1914.46    669.405   0.0000     0.0000    13.856  2.5970 ?       ?      0.000000       2.597040  
1 1 1 -14 -11 18 o 27.333  1.8444 7246.76    967.883   7246.76    967.883   0.0000     0.0000    27.333  1.8444 ?       ?      0.000000       1.844414  
1 1 1 -14 -11 19 o 93.497  3.1233 84505.23   5631.57   84505.23   5631.57   0.0000     0.0000    93.497  3.1233 ?       ?      0.000000       3.123275  
1 1 1 -14 -11 20 o 91.869  3.0868 81588.49   5468.79   81588.49   5468.79   0.0000     0.0000    91.869  3.0868 ?       ?      0.000000       3.086802  
1 1 1 -14 -11 21 f 26.493  2.3655 6831.66    1197.59   6831.66    1197.59   0.0000     0.0000    26.493  2.3655 ?       ?      0.000000       2.365532  
1 1 1 -14 -11 22 o 25.744  3.7584 6534.86    1813.48   6534.86    1813.48   0.0000     0.0000    25.744  3.7584 ?       ?      0.000000       3.758395  
1 1 1 -14 -11 23 o 15.401  3.3393 2379.54    964.514   3280.36    1363.13   1476.35    1364.93   18.077  4.0097 13.012  4.4828 5.064836       6.014356  
1 1 1 -14 -11 24 o 65.045  2.2918 40903.62   2874.35   39447.54   4052.83   42377.23   4077.17   63.831  3.2989 66.170  3.2001 -2.338821      4.596023  
1 1 1 -14 -11 25 o 15.978  3.3266 2557.56    993.066   3756.43    1403.59   1355.88    1405.23   19.379  3.8858 12.790  4.5383 6.588576       5.974598  
1 1 1 -14 -11 26 o 61.707  2.3871 36823.37   2839.35   36251.24   4342.74   37250.55   3752.52   61.160  3.6940 62.031  3.1427 -0.8706741     4.849927  
1 1 1 -14 -11 27 o 49.904  2.2381 24095.63   2151.52   26166.98   2736.78   20744.19   3481.20   51.985  2.7357 46.182  3.9409 5.802795       4.797335  
1 1 1 -14 -11 28 o 20.451  2.9029 4119.29    1114.30   4198.50    1570.09   4038.90    1581.69   20.487  4.1114 20.076  4.2141 0.4113369      5.887495  
1 1 1 -14 -11 29 o 45.451  3.6372 20075.42   3166.01   0.0000     0.0000    20075.42   3166.01   ?       ?      45.451  3.6372 0.000000       3.637249  
1 1 1 -14 -10 1  o 57.293  2.5688 31759.12   2835.02   31759.12   2835.02   0.0000     0.0000    57.293  2.5688 ?       ?      0.000000       2.568824  
1 1 1 -14 -10 2  o 32.994  2.3664 10565.38   1497.77   10565.38   1497.77   0.0000     0.0000    32.994  2.3664 ?       ?      0.000000       2.366354  
1 1 1 -14 -10 3  o 105.012 3.3557 106591.70  6796.68   106591.70  6796.68   0.0000     0.0000    105.012 3.3557 ?       ?      0.000000       3.355711  
1 1 1 -14 -10 4  o 40.976  2.4261 16269.90   1911.28   16269.90   1911.28   0.0000     0.0000    40.976  2.4261 ?       ?      0.000000       2.426113  
1 1 1 -14 -10 5  o 39.112  2.4237 14827.85   1821.72   14827.85   1821.72   0.0000     0.0000    39.112  2.4237 ?       ?      0.000000       2.423725  
1 1 1 -14 -10 6  o 44.656  2.4533 19313.90   2107.62   19313.90   2107.62   0.0000     0.0000    44.656  2.4533 ?       ?      0.000000       2.453323  
1 1 1 -14 -10 7  o 36.693  2.4343 13057.63   1715.20   13057.63   1715.20   0.0000     0.0000    36.693  2.4343 ?       ?      0.000000       2.434277  
1 1 1 -14 -10 8  o 109.676 3.4414 116264.60  7280.01   116264.60  7280.01   0.0000     0.0000    109.676 3.4414 ?       ?      0.000000       3.441359  
1 1 1 -14 -10 9  o 44.926  2.5079 19549.85   2167.27   19549.85   2167.27   0.0000     0.0000    44.926  2.5079 ?       ?      0.000000       2.507922  
1 1 1 -14 -10 10 o 156.381 4.4106 236325.59  13306.96  236325.59  13306.96  0.0000     0.0000    156.381 4.4106 ?       ?      0.000000       4.410627  
1 1 1 -14 -10 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -10 12 o 156.071 4.4013 235390.50  13252.59  235390.50  13252.59  0.0000     0.0000    156.071 4.4013 ?       ?      0.000000       4.401321  
1 1 1 -14 -10 13 o 51.944  2.1040 26096.94   2106.28   26096.94   2106.28   0.0000     0.0000    51.944  2.1040 ?       ?      0.000000       2.104009  
1 1 1 -14 -10 14 o 63.030  2.6106 38427.14   3170.89   38427.14   3170.89   0.0000     0.0000    63.030  2.6106 ?       ?      0.000000       2.610631  
1 1 1 -14 -10 15 o 91.080  3.0206 80190.05   5305.63   80190.05   5305.63   0.0000     0.0000    91.080  3.0206 ?       ?      0.000000       3.020555  
1 1 1 -14 -10 16 o 58.276  2.5413 32855.22   2853.15   32855.22   2853.15   0.0000     0.0000    58.276  2.5413 ?       ?      0.000000       2.541270  
1 1 1 -14 -10 17 o 79.789  2.8623 61551.96   4403.34   61551.96   4403.34   0.0000     0.0000    79.789  2.8623 ?       ?      0.000000       2.862298  
1 1 1 -14 -10 18 o 37.519  2.3195 13644.85   1672.45   13644.85   1672.45   0.0000     0.0000    37.519  2.3195 ?       ?      0.000000       2.319514  
1 1 1 -14 -10 19 o 25.063  1.8514 6098.48    889.763   6098.48    889.763   0.0000     0.0000    25.063  1.8514 ?       ?      0.000000       1.851365  
1 1 1 -14 -10 20 o 97.990  3.1927 92816.20   6033.79   92816.20   6033.79   0.0000     0.0000    97.990  3.1927 ?       ?      0.000000       3.192705  
1 1 1 -14 -10 21 o 63.718  2.4354 39260.41   2991.33   39260.41   2991.33   0.0000     0.0000    63.718  2.4354 ?       ?      0.000000       2.435420  
1 1 1 -14 -10 22 o 41.425  3.4522 16685.11   2736.67   16685.11   2736.67   0.0000     0.0000    41.425  3.4522 ?       ?      0.000000       3.452182  
1 1 1 -14 -10 23 o 40.543  2.4807 15931.64   1933.02   16607.10   2684.23   15203.98   2786.03   41.332  3.3926 39.508  3.6943 1.823936       5.015763  
1 1 1 -14 -10 24 o 40.886  2.4764 16201.25   1946.22   16660.00   2694.07   15700.53   2814.63   41.398  3.3997 40.156  3.6700 1.241825       5.002671  
1 1 1 -14 -10 25 o 10.496  3.4730 1008.19    819.142   1020.89    1157.46   995.448    1159.42   11.349  4.1078 11.287  4.1076 0.6252670E-01  5.809171  
1 1 1 -14 -10 26 o 31.814  2.2493 9822.22    1373.06   9897.13    1752.91   9703.27    2208.78   31.886  2.8776 31.483  3.7036 0.4025135      4.690135  
1 1 1 -14 -10 27 o 45.595  2.2166 20121.03   1945.95   24503.17   3131.16   17363.37   2483.89   50.270  3.2426 42.294  3.0618 7.975765       4.459660  
1 1 1 -14 -10 28 f 35.139  2.5089 11983.48   1691.38   14481.64   2347.78   9287.99    2438.75   38.596  3.1780 30.727  4.2212 7.869173       5.283776  
1 1 1 -14 -10 29 o 33.019  2.2111 10574.65   1401.81   11329.80   1781.05   9345.25    2272.51   34.146  2.7235 30.865  3.8994 3.280912       4.756335  
1 1 1 -14 -9  1  o 141.730 4.1097 194128.91  11236.91  194128.91  11236.91  0.0000     0.0000    141.730 4.1097 ?       ?      0.000000       4.109731  
1 1 1 -14 -9  2  o 37.303  2.3796 13491.44   1705.32   13491.44   1705.32   0.0000     0.0000    37.303  2.3796 ?       ?      0.000000       2.379570  
1 1 1 -14 -9  3  o 136.941 4.0062 181234.41  10583.53  181234.41  10583.53  0.0000     0.0000    136.941 4.0062 ?       ?      0.000000       4.006204  
1 1 1 -14 -9  4  o 57.474  2.5741 31960.26   2849.81   31960.26   2849.81   0.0000     0.0000    57.474  2.5741 ?       ?      0.000000       2.574061  
1 1 1 -14 -9  5  o 69.486  2.7360 46694.15   3664.29   46694.15   3664.29   0.0000     0.0000    69.486  2.7360 ?       ?      0.000000       2.735996  
1 1 1 -14 -9  6  o 10.934  3.2300 1170.21    729.235   1170.21    729.235   0.0000     0.0000    10.934  3.2300 ?       ?      0.000000       3.229975  
1 1 1 -14 -9  7  o 107.607 3.4010 111921.10  7058.72   111921.10  7058.72   0.0000     0.0000    107.607 3.4010 ?       ?      0.000000       3.400967  
1 1 1 -14 -9  8  o 67.615  2.7187 44217.45   3542.85   44217.45   3542.85   0.0000     0.0000    67.615  2.7187 ?       ?      0.000000       2.718712  
1 1 1 -14 -9  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -9  10 o 73.464  2.7963 52189.54   3960.01   52189.54   3960.01   0.0000     0.0000    73.464  2.7963 ?       ?      0.000000       2.796292  
1 1 1 -14 -9  11 f 72.078  2.7444 50238.41   3813.22   50238.41   3813.22   0.0000     0.0000    72.078  2.7444 ?       ?      0.000000       2.744433  
1 1 1 -14 -9  12 f 106.940 3.3679 110537.80  6946.94   110537.80  6946.94   0.0000     0.0000    106.940 3.3679 ?       ?      0.000000       3.367946  
1 1 1 -14 -9  13 o 54.778  2.5006 29034.50   2638.34   29034.50   2638.34   0.0000     0.0000    54.778  2.5006 ?       ?      0.000000       2.500594  
1 1 1 -14 -9  14 o 91.067  3.0670 80169.56   5386.24   80169.56   5386.24   0.0000     0.0000    91.067  3.0670 ?       ?      0.000000       3.067025  
1 1 1 -14 -9  15 o 67.272  2.4920 43758.11   3231.96   43758.11   3231.96   0.0000     0.0000    67.272  2.4920 ?       ?      0.000000       2.492044  
1 1 1 -14 -9  16 o 8.1714  2.8588 568.125    556.133   568.125    556.133   0.0000     0.0000    8.1714  2.8588 ?       ?      0.000000       2.858791  
1 1 1 -14 -9  17 o 56.627  2.2225 31010.79   2425.81   31010.79   2425.81   0.0000     0.0000    56.627  2.2225 ?       ?      0.000000       2.222534  
1 1 1 -14 -9  18 o 88.422  3.0109 75583.34   5134.01   75583.34   5134.01   0.0000     0.0000    88.422  3.0109 ?       ?      0.000000       3.010923  
1 1 1 -14 -9  19 o 11.758  2.8806 1388.40    648.858   1388.40    648.858   0.0000     0.0000    11.758  2.8806 ?       ?      0.000000       2.880586  
1 1 1 -14 -9  20 o 59.986  2.5528 34808.25   2950.50   34808.25   2950.50   0.0000     0.0000    59.986  2.5528 ?       ?      0.000000       2.552767  
1 1 1 -14 -9  21 o 34.912  2.4713 11828.17   1655.44   11828.17   1655.44   0.0000     0.0000    34.912  2.4713 ?       ?      0.000000       2.471296  
1 1 1 -14 -9  22 o 77.113  3.9779 57572.30   5903.93   57572.30   5903.93   0.0000     0.0000    77.113  3.9779 ?       ?      0.000000       3.977881  
1 1 1 -14 -9  23 o 59.314  2.3980 34027.54   2741.22   40169.91   4231.78   29586.80   3598.18   64.408  3.4143 55.250  3.3885 9.158001       4.810400  
1 1 1 -14 -9  24 o 19.288  2.9613 3675.81    1067.87   3980.97    1496.52   3359.26    1524.24   19.947  4.0238 18.286  4.3749 1.661093       5.943994  
1 1 1 -14 -9  25 o 50.909  2.1334 25069.67   2092.79   21034.19   3317.90   27736.05   2696.97   46.524  3.7239 53.531  2.6167 -7.006947      4.551333  
1 1 1 -14 -9  26 f 34.667  2.4844 11663.96   1652.23   12260.12   2289.70   11016.30   2386.53   35.472  3.3834 33.569  3.7450 1.903057       5.047061  
1 1 1 -14 -9  27 o 55.772  2.5638 30098.71   2753.97   29359.68   3812.45   30905.14   3982.50   55.023  3.6077 56.454  3.6728 -1.431480      5.148277  
1 1 1 -14 -9  28 f 24.804  2.2540 5989.96    1067.93   6905.60    1548.93   5160.32    1474.39   26.565  3.0760 22.862  3.4464 3.703066       4.619454  
1 1 1 -14 -9  29 o 12.004  3.4878 1417.61    856.411   1061.31    1222.82   1760.63    1199.80   11.621  4.2199 13.531  4.1753 -1.909980      5.936435  
1 1 1 -14 -9  30 o 20.977  4.1145 4397.06    1607.23   0.0000     0.0000    4397.06    1607.23   ?       ?      20.977  4.1145 0.000000       4.114528  
1 1 1 -14 -8  1  o 80.836  2.9294 63179.72   4565.55   63179.72   4565.55   0.0000     0.0000    80.836  2.9294 ?       ?      0.000000       2.929397  
1 1 1 -14 -8  2  o 36.600  2.3843 12989.92   1676.15   12989.92   1676.15   0.0000     0.0000    36.600  2.3843 ?       ?      0.000000       2.384346  
1 1 1 -14 -8  3  o 117.373 3.6021 133152.09  8155.32   133152.09  8155.32   0.0000     0.0000    117.373 3.6021 ?       ?      0.000000       3.602100  
1 1 1 -14 -8  4  o 39.778  2.4198 15335.46   1850.12   15335.46   1850.12   0.0000     0.0000    39.778  2.4198 ?       ?      0.000000       2.419816  
1 1 1 -14 -8  5  o 60.865  2.6179 35837.97   3070.03   35837.97   3070.03   0.0000     0.0000    60.865  2.6179 ?       ?      0.000000       2.617934  
1 1 1 -14 -8  6  o 87.408  3.0234 73861.60   5095.83   73861.60   5095.83   0.0000     0.0000    87.408  3.0234 ?       ?      0.000000       3.023360  
1 1 1 -14 -8  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -8  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -8  9  o 48.028  2.4244 22330.65   2241.41   22330.65   2241.41   0.0000     0.0000    48.028  2.4244 ?       ?      0.000000       2.424373  
1 1 1 -14 -8  10 o 72.257  2.7473 50487.21   3826.69   50487.21   3826.69   0.0000     0.0000    72.257  2.7473 ?       ?      0.000000       2.747313  
1 1 1 -14 -8  11 o 102.807 3.2865 102162.10  6516.74   102162.10  6516.74   0.0000     0.0000    102.807 3.2865 ?       ?      0.000000       3.286518  
1 1 1 -14 -8  12 o 97.741  3.1899 92346.22   6013.21   92346.22   6013.21   0.0000     0.0000    97.741  3.1899 ?       ?      0.000000       3.189920  
1 1 1 -14 -8  13 o 41.943  2.3713 17041.63   1912.99   17041.63   1912.99   0.0000     0.0000    41.943  2.3713 ?       ?      0.000000       2.371340  
1 1 1 -14 -8  14 o 29.630  2.3424 8530.17    1329.45   8530.17    1329.45   0.0000     0.0000    29.630  2.3424 ?       ?      0.000000       2.342408  
1 1 1 -14 -8  15 o 46.108  2.4045 20584.28   2133.66   20584.28   2133.66   0.0000     0.0000    46.108  2.4045 ?       ?      0.000000       2.404470  
1 1 1 -14 -8  16 o 46.470  2.0260 20891.27   1813.83   20891.27   1813.83   0.0000     0.0000    46.470  2.0260 ?       ?      0.000000       2.026014  
1 1 1 -14 -8  17 o 77.935  2.8292 58726.41   4251.07   58726.41   4251.07   0.0000     0.0000    77.935  2.8292 ?       ?      0.000000       2.829167  
1 1 1 -14 -8  18 o 115.593 3.5309 129141.10  7872.83   129141.10  7872.83   0.0000     0.0000    115.593 3.5309 ?       ?      0.000000       3.530861  
1 1 1 -14 -8  19 o 87.366  2.9911 73788.75   5039.25   73788.75   5039.25   0.0000     0.0000    87.366  2.9911 ?       ?      0.000000       2.991136  
1 1 1 -14 -8  20 o 48.511  2.4136 22780.15   2254.09   22780.15   2254.09   0.0000     0.0000    48.511  2.4136 ?       ?      0.000000       2.413604  
1 1 1 -14 -8  21 o 78.840  2.8549 60097.96   4339.63   60097.96   4339.63   0.0000     0.0000    78.840  2.8549 ?       ?      0.000000       2.854932  
1 1 1 -14 -8  22 o 42.288  2.4052 17323.65   1956.17   17323.65   1956.17   0.0000     0.0000    42.288  2.4052 ?       ?      0.000000       2.405214  
1 1 1 -14 -8  23 o 30.674  3.5019 9203.98    2037.34   9203.98    2037.34   0.0000     0.0000    30.674  3.5019 ?       ?      0.000000       3.501858  
1 1 1 -14 -8  24 o 42.831  2.4742 17772.84   2037.79   19054.15   2824.78   16382.45   2942.57   44.297  3.3263 41.018  3.7563 3.278812       5.017428  
1 1 1 -14 -8  25 o 37.216  2.1595 13418.80   1545.42   12050.79   1931.21   15854.80   2577.05   35.211  2.8648 40.384  3.3340 -5.172886      4.395771  
1 1 1 -14 -8  26 o 47.625  2.1589 21945.91   1980.48   22916.11   3166.36   21322.44   2538.28   48.597  3.3951 46.907  2.8150 1.690395       4.410338  
1 1 1 -14 -8  27 o 14.249  4.3132 1969.59    1288.36   0.0000     0.0000    1969.59    1288.36   ?       ?      14.249  4.3132 0.000000       4.313226  
1 1 1 -14 -8  28 o 46.085  2.4850 20567.71   2203.46   20785.87   3047.88   20328.84   3189.25   46.269  3.4355 45.739  3.6406 0.5302048      5.005631  
1 1 1 -14 -8  29 f 28.909  2.2743 8119.74    1259.50   8951.33    1616.37   6834.38    2009.54   30.319  2.7919 26.293  4.0906 4.026016       4.952545  
1 1 1 -14 -8  30 o 8.4302  3.2840 412.404    769.824   649.123    1130.09   207.447    1051.54   10.320  3.9903 9.0175  3.7227 1.302639       5.457152  
1 1 1 -14 -7  1  o 79.912  2.9043 61743.66   4474.62   61743.66   4474.62   0.0000     0.0000    79.912  2.9043 ?       ?      0.000000       2.904292  
1 1 1 -14 -7  2  o 54.979  2.5426 29249.59   2692.33   29249.59   2692.33   0.0000     0.0000    54.979  2.5426 ?       ?      0.000000       2.542615  
1 1 1 -14 -7  3  o 46.491  2.4695 20930.05   2209.33   20930.05   2209.33   0.0000     0.0000    46.491  2.4695 ?       ?      0.000000       2.469547  
1 1 1 -14 -7  4  o 129.635 3.8452 162415.30  9615.93   162415.30  9615.93   0.0000     0.0000    129.635 3.8452 ?       ?      0.000000       3.845201  
1 1 1 -14 -7  5  o 30.999  2.4395 9336.51    1448.65   9336.51    1448.65   0.0000     0.0000    30.999  2.4395 ?       ?      0.000000       2.439463  
1 1 1 -14 -7  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -7  7  o 114.506 3.5317 126727.40  7800.41   126727.40  7800.41   0.0000     0.0000    114.506 3.5317 ?       ?      0.000000       3.531656  
1 1 1 -14 -7  8  o 65.301  2.6418 41243.54   3324.76   41243.54   3324.76   0.0000     0.0000    65.301  2.6418 ?       ?      0.000000       2.641831  
1 1 1 -14 -7  9  o 71.839  2.7415 49905.61   3796.48   49905.61   3796.48   0.0000     0.0000    71.839  2.7415 ?       ?      0.000000       2.741514  
1 1 1 -14 -7  10 o 149.153 4.2460 214988.80  12218.04  214988.80  12218.04  0.0000     0.0000    149.153 4.2460 ?       ?      0.000000       4.246019  
1 1 1 -14 -7  11 o 31.843  2.3106 9842.60    1411.23   9842.60    1411.23   0.0000     0.0000    31.843  2.3106 ?       ?      0.000000       2.310560  
1 1 1 -14 -7  12 o 81.280  2.8920 63872.77   4532.36   63872.77   4532.36   0.0000     0.0000    81.280  2.8920 ?       ?      0.000000       2.892040  
1 1 1 -14 -7  13 o 93.471  3.1084 84456.55   5603.32   84456.55   5603.32   0.0000     0.0000    93.471  3.1084 ?       ?      0.000000       3.108447  
1 1 1 -14 -7  14 o 53.548  2.4831 27746.71   2560.82   27746.71   2560.82   0.0000     0.0000    53.548  2.4831 ?       ?      0.000000       2.483096  
1 1 1 -14 -7  15 o 80.143  2.7552 62092.70   4257.88   62092.70   4257.88   0.0000     0.0000    80.143  2.7552 ?       ?      0.000000       2.755153  
1 1 1 -14 -7  16 o 29.123  2.3374 8242.31    1303.56   8242.31    1303.56   0.0000     0.0000    29.123  2.3374 ?       ?      0.000000       2.337389  
1 1 1 -14 -7  17 o 55.899  2.5033 30232.75   2695.49   30232.75   2695.49   0.0000     0.0000    55.899  2.5033 ?       ?      0.000000       2.503265  
1 1 1 -14 -7  18 o 92.529  3.0421 82761.04   5428.71   82761.04   5428.71   0.0000     0.0000    92.529  3.0421 ?       ?      0.000000       3.042140  
1 1 1 -14 -7  19 o 31.487  2.3271 9625.71    1405.06   9625.71    1405.06   0.0000     0.0000    31.487  2.3271 ?       ?      0.000000       2.327073  
1 1 1 -14 -7  20 o 69.637  2.6852 46894.70   3604.33   46894.70   3604.33   0.0000     0.0000    69.637  2.6852 ?       ?      0.000000       2.685157  
1 1 1 -14 -7  21 o 16.966  2.2489 2828.12    718.723   2828.12    718.723   0.0000     0.0000    16.966  2.2489 ?       ?      0.000000       2.248927  
1 1 1 -14 -7  22 o 34.078  2.4688 11272.47   1613.76   11272.47   1613.76   0.0000     0.0000    34.078  2.4688 ?       ?      0.000000       2.468828  
1 1 1 -14 -7  23 o 54.108  2.8798 28349.45   2998.36   28349.45   2998.36   0.0000     0.0000    54.108  2.8798 ?       ?      0.000000       2.879801  
1 1 1 -14 -7  24 o 63.637  2.6482 39171.25   3247.43   43770.74   4531.88   34316.89   4655.75   67.236  3.5022 59.475  4.0781 7.761139       5.375571  
1 1 1 -14 -7  25 o 47.028  2.4828 21415.40   2246.91   21621.57   3108.57   21189.84   3251.47   47.195  3.4341 46.704  3.6335 0.4911575      4.999549  
1 1 1 -14 -7  26 o 59.172  2.6023 33874.40   2966.46   37755.01   4103.27   29625.38   4293.63   62.436  3.4160 55.242  4.0529 7.194847       5.300456  
1 1 1 -14 -7  27 o 23.963  2.6609 5613.26    1210.67   5887.94    1681.97   5317.94    1744.01   24.421  3.6807 23.130  4.0518 1.290430       5.473988  
1 1 1 -14 -7  28 o 56.533  2.0919 30902.83   2279.89   29388.54   3220.00   32425.16   3228.52   55.084  3.0387 57.876  2.8977 -2.791382      4.198855  
1 1 1 -14 -7  29 o 11.737  3.4846 1346.29    847.017   1411.69    1205.44   1282.52    1190.43   12.529  4.2145 12.138  4.1862 0.3907537      5.940252  
1 1 1 -14 -7  30 o 14.248  3.4284 2039.47    931.896   2378.86    1345.12   1726.21    1292.27   15.483  4.3302 13.560  4.3538 1.922388       6.140583  
1 1 1 -14 -6  1  o 24.132  2.4029 5678.86    1104.97   8182.68    1592.37   3353.49    1534.57   28.967  2.8848 18.271  4.4016 10.69613       5.262669  
1 1 1 -14 -6  2  o 101.908 3.2829 100384.90  6452.50   100384.90  6452.50   0.0000     0.0000    101.908 3.2829 ?       ?      0.000000       3.282889  
1 1 1 -14 -6  3  o 59.308  2.6063 34030.51   2977.91   34030.51   2977.91   0.0000     0.0000    59.308  2.6063 ?       ?      0.000000       2.606323  
1 1 1 -14 -6  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -6  5  o 118.295 3.6121 135249.20  8242.15   135249.20  8242.15   0.0000     0.0000    118.295 3.6121 ?       ?      0.000000       3.612057  
1 1 1 -14 -6  6  o 91.245  3.0784 80485.16   5416.75   80485.16   5416.75   0.0000     0.0000    91.245  3.0784 ?       ?      0.000000       3.078369  
1 1 1 -14 -6  7  o 86.386  2.9873 72144.87   4976.27   72144.87   4976.27   0.0000     0.0000    86.386  2.9873 ?       ?      0.000000       2.987341  
1 1 1 -14 -6  8  o 77.950  2.8387 58750.00   4266.20   58750.00   4266.20   0.0000     0.0000    77.950  2.8387 ?       ?      0.000000       2.838709  
1 1 1 -14 -6  9  o 139.678 4.0403 188546.80  10887.10  188546.80  10887.10  0.0000     0.0000    139.678 4.0403 ?       ?      0.000000       4.040274  
1 1 1 -14 -6  10 f 62.496  2.3368 37766.38   2815.40   37766.38   2815.40   0.0000     0.0000    62.496  2.3368 ?       ?      0.000000       2.336825  
1 1 1 -14 -6  11 o 55.378  2.5010 29672.57   2667.81   29672.57   2667.81   0.0000     0.0000    55.378  2.5010 ?       ?      0.000000       2.500993  
1 1 1 -14 -6  12 o 99.881  3.2228 96430.55   6208.25   96430.55   6208.25   0.0000     0.0000    99.881  3.2228 ?       ?      0.000000       3.222754  
1 1 1 -14 -6  13 o 48.956  3.4457 23257.46   3236.91   23257.46   3236.91   0.0000     0.0000    48.956  3.4457 ?       ?      0.000000       3.445688  
1 1 1 -14 -6  14 o 35.529  2.3419 12242.10   1597.92   12242.10   1597.92   0.0000     0.0000    35.529  2.3419 ?       ?      0.000000       2.341892  
1 1 1 -14 -6  15 o 55.172  2.4898 29452.38   2646.01   29452.38   2646.01   0.0000     0.0000    55.172  2.4898 ?       ?      0.000000       2.489794  
1 1 1 -14 -6  16 o 47.718  2.4156 22043.69   2218.83   22043.69   2218.83   0.0000     0.0000    47.718  2.4156 ?       ?      0.000000       2.415584  
1 1 1 -14 -6  17 o 72.592  2.5776 50947.30   3607.85   50947.30   3607.85   0.0000     0.0000    72.592  2.5776 ?       ?      0.000000       2.577637  
1 1 1 -14 -6  18 o 74.995  2.7743 54381.67   4011.07   54381.67   4011.07   0.0000     0.0000    74.995  2.7743 ?       ?      0.000000       2.774282  
1 1 1 -14 -6  19 o 33.733  2.3227 11039.55   1503.89   11039.55   1503.89   0.0000     0.0000    33.733  2.3227 ?       ?      0.000000       2.322717  
1 1 1 -14 -6  20 o 38.309  2.3334 14223.92   1718.18   14223.92   1718.18   0.0000     0.0000    38.309  2.3334 ?       ?      0.000000       2.333443  
1 1 1 -14 -6  21 o 102.041 3.2625 100644.50  6420.92   100644.50  6420.92   0.0000     0.0000    102.041 3.2625 ?       ?      0.000000       3.262518  
1 1 1 -14 -6  22 o 100.772 3.2449 98159.54   6306.81   98159.54   6306.81   0.0000     0.0000    100.772 3.2449 ?       ?      0.000000       3.244931  
1 1 1 -14 -6  23 o 74.100  2.7742 53094.22   3962.93   53094.22   3962.93   0.0000     0.0000    74.100  2.7742 ?       ?      0.000000       2.774178  
1 1 1 -14 -6  24 o 26.397  2.8982 6809.31    1453.15   6809.31    1453.15   0.0000     0.0000    26.397  2.8982 ?       ?      0.000000       2.898167  
1 1 1 -14 -6  25 o 63.934  3.6799 39599.85   4524.29   39599.85   4524.29   0.0000     0.0000    63.934  3.6799 ?       ?      0.000000       3.679858  
1 1 1 -14 -6  26 f 15.962  3.1224 2545.72    928.003   2818.84    1325.95   2283.48    1299.25   16.755  4.1257 15.174  4.2600 1.580321       5.930357  
1 1 1 -14 -6  27 o 23.148  2.6517 5241.86    1164.03   4227.48    1607.00   6361.62    1688.40   20.551  4.1913 25.424  3.5342 -4.873409      5.482442  
1 1 1 -14 -6  28 f 86.301  3.0044 72003.68   4999.65   77570.01   6954.40   66049.20   7192.78   89.538  4.0322 82.581  4.5274 6.956543       6.062656  
1 1 1 -14 -6  29 o 34.961  2.1371 11846.63   1436.06   12716.80   1806.00   10350.44   2368.16   36.197  2.6009 32.514  3.8459 3.683338       4.642802  
1 1 1 -14 -6  30 o 24.976  2.6237 6090.07    1246.66   6454.98    1735.15   5700.72    1792.31   25.603  3.6092 23.974  4.0129 1.629557       5.397221  
1 1 1 -14 -5  1  o 58.856  2.5596 33512.19   2902.35   37153.34   4117.10   29915.11   4092.11   61.933  3.4559 55.528  3.8396 6.405579       5.165872  
1 1 1 -14 -5  2  o 118.592 5.1007 136053.59  11654.65  136053.59  11654.65  0.0000     0.0000    118.592 5.1007 ?       ?      0.000000       5.100728  
1 1 1 -14 -5  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -5  4  o 54.910  2.5064 29174.38   2650.78   29174.38   2650.78   0.0000     0.0000    54.910  2.5064 ?       ?      0.000000       2.506353  
1 1 1 -14 -5  5  o 77.894  2.8511 58665.80   4281.60   58665.80   4281.60   0.0000     0.0000    77.894  2.8511 ?       ?      0.000000       2.851071  
1 1 1 -14 -5  6  o 126.602 3.7811 154906.30  9234.18   154906.30  9234.18   0.0000     0.0000    126.602 3.7811 ?       ?      0.000000       3.781069  
1 1 1 -14 -5  7  o 70.663  2.7251 48287.19   3711.89   48287.19   3711.89   0.0000     0.0000    70.663  2.7251 ?       ?      0.000000       2.725131  
1 1 1 -14 -5  8  o 64.933  2.6302 40779.45   3291.43   40779.45   3291.43   0.0000     0.0000    64.933  2.6302 ?       ?      0.000000       2.630203  
1 1 1 -14 -5  9  o 53.809  2.4792 28017.25   2569.37   28017.25   2569.37   0.0000     0.0000    53.809  2.4792 ?       ?      0.000000       2.479209  
1 1 1 -14 -5  10 o 70.319  2.7117 47817.52   3675.58   47817.52   3675.58   0.0000     0.0000    70.319  2.7117 ?       ?      0.000000       2.711692  
1 1 1 -14 -5  11 o 162.176 4.5283 254163.80  14168.62  254163.80  14168.62  0.0000     0.0000    162.176 4.5283 ?       ?      0.000000       4.528303  
1 1 1 -14 -5  12 o 88.234  3.0107 75262.31   5122.64   75262.31   5122.64   0.0000     0.0000    88.234  3.0107 ?       ?      0.000000       3.010679  
1 1 1 -14 -5  13 o 46.972  2.4032 21360.14   2172.75   21360.14   2172.75   0.0000     0.0000    46.972  2.4032 ?       ?      0.000000       2.403215  
1 1 1 -14 -5  14 o 76.318  2.6777 56310.18   3940.43   56310.18   3940.43   0.0000     0.0000    76.318  2.6777 ?       ?      0.000000       2.677692  
1 1 1 -14 -5  15 o 88.571  3.0121 75838.34   5144.68   75838.34   5144.68   0.0000     0.0000    88.571  3.0121 ?       ?      0.000000       3.012088  
1 1 1 -14 -5  16 o 65.931  3.7267 42107.71   4725.77   42107.71   4725.77   0.0000     0.0000    65.931  3.7267 ?       ?      0.000000       3.726721  
1 1 1 -14 -5  17 o 35.045  2.3307 11911.30   1568.41   11911.30   1568.41   0.0000     0.0000    35.045  2.3307 ?       ?      0.000000       2.330685  
1 1 1 -14 -5  18 o 41.110  2.3528 16372.34   1860.13   16372.34   1860.13   0.0000     0.0000    41.110  2.3528 ?       ?      0.000000       2.352807  
1 1 1 -14 -5  19 o 48.391  2.4112 22667.17   2246.19   22667.17   2246.19   0.0000     0.0000    48.391  2.4112 ?       ?      0.000000       2.411166  
1 1 1 -14 -5  20 o 71.895  2.7198 49983.11   3769.50   49983.11   3769.50   0.0000     0.0000    71.895  2.7198 ?       ?      0.000000       2.719797  
1 1 1 -14 -5  21 o 120.845 3.7409 141147.80  8719.87   141147.80  8719.87   0.0000     0.0000    120.845 3.7409 ?       ?      0.000000       3.740885  
1 1 1 -14 -5  22 o 105.452 3.3140 107483.20  6740.50   107483.20  6740.50   0.0000     0.0000    105.452 3.3140 ?       ?      0.000000       3.313951  
1 1 1 -14 -5  23 o 63.283  2.6178 38735.59   3192.42   38735.59   3192.42   0.0000     0.0000    63.283  2.6178 ?       ?      0.000000       2.617849  
1 1 1 -14 -5  24 o 48.254  2.4546 22542.13   2279.93   22542.13   2279.93   0.0000     0.0000    48.254  2.4546 ?       ?      0.000000       2.454623  
1 1 1 -14 -5  25 o 29.213  1.9970 8279.02    1119.85   8279.02    1119.85   0.0000     0.0000    29.213  1.9970 ?       ?      0.000000       1.996970  
1 1 1 -14 -5  26 o 34.036  3.4106 11298.24   2211.62   11298.24   2211.62   0.0000     0.0000    34.036  3.4106 ?       ?      0.000000       3.410594  
1 1 1 -14 -5  27 o 43.291  3.3871 18206.88   2809.20   18206.88   2809.20   0.0000     0.0000    43.291  3.3871 ?       ?      0.000000       3.387111  
1 1 1 -14 -5  28 o 20.911  3.6792 4347.33    1431.56   4347.33    1431.56   0.0000     0.0000    20.911  3.6792 ?       ?      0.000000       3.679175  
1 1 1 -14 -5  29 o 48.717  2.4555 22975.82   2302.82   22085.79   3219.18   23908.56   3295.52   47.695  3.5197 49.639  3.4594 -1.943707      4.935142  
1 1 1 -14 -5  30 o 34.800  2.4227 11750.54   1618.07   13577.60   2288.48   9924.09    2288.11   37.361  3.2026 31.833  3.7967 5.528111       4.967014  
1 1 1 -14 -4  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -4  2  o 182.264 4.9880 321017.81  17540.71  383519.41  24802.41  258476.91  24810.23  199.189 6.4561 163.420 7.8846 35.76888       10.19059  
1 1 1 -14 -4  3  o 59.035  2.2590 33701.63   2570.67   31118.21   3279.35   37819.57   4140.27   56.689  3.0062 62.488  3.4442 -5.799603      4.571577  
1 1 1 -14 -4  4  o 41.024  2.3250 16303.33   1834.45   16667.68   2592.99   15938.23   2595.62   41.418  3.2682 40.489  3.3494 0.9288673      4.679744  
1 1 1 -14 -4  5  o 74.281  2.7831 53353.35   3985.32   53353.35   3985.32   0.0000     0.0000    74.281  2.7831 ?       ?      0.000000       2.783081  
1 1 1 -14 -4  6  o 85.588  2.9769 70819.03   4912.96   70819.03   4912.96   0.0000     0.0000    85.588  2.9769 ?       ?      0.000000       2.976888  
1 1 1 -14 -4  7  o 50.450  2.4447 24634.59   2374.76   24634.59   2374.76   0.0000     0.0000    50.450  2.4447 ?       ?      0.000000       2.444677  
1 1 1 -14 -4  8  o 73.116  2.7601 51695.00   3890.37   51695.00   3890.37   0.0000     0.0000    73.116  2.7601 ?       ?      0.000000       2.760109  
1 1 1 -14 -4  9  o 65.589  2.6382 41606.70   3334.89   41606.70   3334.89   0.0000     0.0000    65.589  2.6382 ?       ?      0.000000       2.638202  
1 1 1 -14 -4  10 o 104.661 3.3155 105878.60  6692.87   105878.60  6692.87   0.0000     0.0000    104.661 3.3155 ?       ?      0.000000       3.315464  
1 1 1 -14 -4  11 o 42.546  2.3563 17532.55   1928.50   17532.55   1928.50   0.0000     0.0000    42.546  2.3563 ?       ?      0.000000       2.356301  
1 1 1 -14 -4  12 o 148.385 4.4044 212795.41  12607.38  212795.41  12607.38  0.0000     0.0000    148.385 4.4044 ?       ?      0.000000       4.404392  
1 1 1 -14 -4  13 o 91.160  3.0607 80334.30   5380.78   80334.30   5380.78   0.0000     0.0000    91.160  3.0607 ?       ?      0.000000       3.060738  
1 1 1 -14 -4  14 o 190.261 5.1584 349798.81  18936.30  349798.81  18936.30  0.0000     0.0000    190.261 5.1584 ?       ?      0.000000       5.158419  
1 1 1 -14 -4  15 o 60.914  3.6511 35957.70   4275.40   35957.70   4275.40   0.0000     0.0000    60.914  3.6511 ?       ?      0.000000       3.651132  
1 1 1 -14 -4  16 o 154.281 4.3464 230021.80  12937.20  230021.80  12937.20  0.0000     0.0000    154.281 4.3464 ?       ?      0.000000       4.346416  
1 1 1 -14 -4  17 o 118.549 3.5845 135828.70  8196.99   135828.70  8196.99   0.0000     0.0000    118.549 3.5845 ?       ?      0.000000       3.584484  
1 1 1 -14 -4  18 o 39.939  2.3432 15455.48   1799.38   15455.48   1799.38   0.0000     0.0000    39.939  2.3432 ?       ?      0.000000       2.343209  
1 1 1 -14 -4  19 o 69.946  2.6874 47312.09   3623.43   47312.09   3623.43   0.0000     0.0000    69.946  2.6874 ?       ?      0.000000       2.687400  
1 1 1 -14 -4  20 f 137.185 3.9712 181877.00  10510.03  181877.00  10510.03  0.0000     0.0000    137.185 3.9712 ?       ?      0.000000       3.971225  
1 1 1 -14 -4  21 o 100.541 3.2197 97708.52   6243.59   97708.52   6243.59   0.0000     0.0000    100.541 3.2197 ?       ?      0.000000       3.219743  
1 1 1 -14 -4  22 o 100.493 3.2192 97615.88   6239.60   97615.88   6239.60   0.0000     0.0000    100.493 3.2192 ?       ?      0.000000       3.219213  
1 1 1 -14 -4  23 o 92.246  3.0430 82255.92   5413.59   82255.92   5413.59   0.0000     0.0000    92.246  3.0430 ?       ?      0.000000       3.043008  
1 1 1 -14 -4  24 o 91.857  3.0637 81565.16   5427.18   81565.16   5427.18   0.0000     0.0000    91.857  3.0637 ?       ?      0.000000       3.063669  
1 1 1 -14 -4  25 o 105.509 3.3192 107600.00  6754.89   107600.00  6754.89   0.0000     0.0000    105.509 3.3192 ?       ?      0.000000       3.319231  
1 1 1 -14 -4  26 o 69.621  2.6942 46874.44   3615.64   46874.44   3615.64   0.0000     0.0000    69.621  2.6942 ?       ?      0.000000       2.694217  
1 1 1 -14 -4  27 o 56.961  2.2949 31380.41   2519.33   31380.41   2519.33   0.0000     0.0000    56.961  2.2949 ?       ?      0.000000       2.294924  
1 1 1 -14 -4  28 o 9.6699  3.3968 789.941    785.683   789.941    785.683   0.0000     0.0000    9.6699  3.3968 ?       ?      0.000000       3.396827  
1 1 1 -14 -4  29 o 60.268  2.3456 35126.65   2724.83   35126.65   2724.83   0.0000     0.0000    60.268  2.3456 ?       ?      0.000000       2.345577  
1 1 1 -14 -4  30 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -3  1  f 96.176  3.1315 89412.20   5808.54   86686.97   8115.43   92274.72   8317.32   94.645  4.4525 97.656  4.4217 -3.010666      6.275013  
1 1 1 -14 -3  2  o 57.801  2.5199 32321.64   2806.04   30536.93   3953.59   34133.26   3983.27   56.116  3.6683 59.353  3.4905 -3.236507      5.063605  
1 1 1 -14 -3  3  o 208.424 5.5837 419764.00  22454.50  446948.91  31735.57  392510.81  31775.39  215.008 7.6552 201.450 8.1846 13.55745       11.20670  
1 1 1 -14 -3  4  o 173.714 4.7868 291607.19  16043.27  301679.69  22676.09  281512.41  22701.17  176.630 6.6597 170.606 6.9044 6.024384       9.592769  
1 1 1 -14 -3  5  f 151.761 4.2994 222570.50  12588.05  227142.70  17792.58  217988.50  17811.82  153.255 6.0234 150.125 6.1567 3.130264       8.613156  
1 1 1 -14 -3  6  o 52.629  2.4681 26804.55   2501.50   26804.55   2501.50   0.0000     0.0000    52.629  2.4681 ?       ?      0.000000       2.468053  
1 1 1 -14 -3  7  o 79.660  2.8700 61354.75   4408.02   61354.75   4408.02   0.0000     0.0000    79.660  2.8700 ?       ?      0.000000       2.869998  
1 1 1 -14 -3  8  o 151.576 4.3023 222028.59  12581.03  222028.59  12581.03  0.0000     0.0000    151.576 4.3023 ?       ?      0.000000       4.302258  
1 1 1 -14 -3  9  o 147.781 4.2142 211050.70  12014.84  211050.70  12014.84  0.0000     0.0000    147.781 4.2142 ?       ?      0.000000       4.214197  
1 1 1 -14 -3  10 o 26.587  1.8116 6857.48    924.617   6857.48    924.617   0.0000     0.0000    26.587  1.8116 ?       ?      0.000000       1.811581  
1 1 1 -14 -3  11 o 159.064 4.4570 244502.70  13677.76  244502.70  13677.76  0.0000     0.0000    159.064 4.4570 ?       ?      0.000000       4.456993  
1 1 1 -14 -3  12 f 150.442 4.2658 218719.59  12381.11  218719.59  12381.11  0.0000     0.0000    150.442 4.2658 ?       ?      0.000000       4.265785  
1 1 1 -14 -3  13 o 105.379 3.3271 107335.40  6762.50   107335.40  6762.50   0.0000     0.0000    105.379 3.3271 ?       ?      0.000000       3.327106  
1 1 1 -14 -3  14 o 253.284 6.6283 619886.00  32393.88  619886.00  32393.88  0.0000     0.0000    253.284 6.6283 ?       ?      0.000000       6.628256  
1 1 1 -14 -3  15 o 212.031 5.6575 434418.31  23145.29  434418.31  23145.29  0.0000     0.0000    212.031 5.6575 ?       ?      0.000000       5.657460  
1 1 1 -14 -3  16 f 188.568 5.1151 343602.31  18610.05  343602.31  18610.05  0.0000     0.0000    188.568 5.1151 ?       ?      0.000000       5.115061  
1 1 1 -14 -3  17 o 122.661 3.6678 145413.50  8678.71   145413.50  8678.71   0.0000     0.0000    122.661 3.6678 ?       ?      0.000000       3.667798  
1 1 1 -14 -3  18 o 144.163 4.1209 200844.91  11461.31  200844.91  11461.31  0.0000     0.0000    144.163 4.1209 ?       ?      0.000000       4.120949  
1 1 1 -14 -3  19 o 134.721 3.9165 175403.30  10179.05  175403.30  10179.05  0.0000     0.0000    134.721 3.9165 ?       ?      0.000000       3.916544  
1 1 1 -14 -3  20 o 62.851  2.5775 38208.00   3121.85   38208.00   3121.85   0.0000     0.0000    62.851  2.5775 ?       ?      0.000000       2.577463  
1 1 1 -14 -3  21 o 43.722  2.3504 18511.93   1977.27   18511.93   1977.27   0.0000     0.0000    43.722  2.3504 ?       ?      0.000000       2.350364  
1 1 1 -14 -3  22 o 24.330  1.8465 5749.05    861.140   5749.05    861.140   0.0000     0.0000    24.330  1.8465 ?       ?      0.000000       1.846494  
1 1 1 -14 -3  23 o 25.980  2.3016 6568.63    1142.87   6568.63    1142.87   0.0000     0.0000    25.980  2.3016 ?       ?      0.000000       2.301646  
1 1 1 -14 -3  24 o 55.924  2.2320 30247.30   2405.77   30247.30   2405.77   0.0000     0.0000    55.924  2.2320 ?       ?      0.000000       2.232027  
1 1 1 -14 -3  25 o 90.557  3.0269 79273.20   5286.09   79273.20   5286.09   0.0000     0.0000    90.557  3.0269 ?       ?      0.000000       3.026877  
1 1 1 -14 -3  26 o 50.203  2.1726 24382.12   2101.38   24382.12   2101.38   0.0000     0.0000    50.203  2.1726 ?       ?      0.000000       2.172575  
1 1 1 -14 -3  27 o 52.456  2.4784 26629.17   2503.65   26629.17   2503.65   0.0000     0.0000    52.456  2.4784 ?       ?      0.000000       2.478441  
1 1 1 -14 -3  28 o 14.952  3.2628 2243.35    915.647   2243.35    915.647   0.0000     0.0000    14.952  3.2628 ?       ?      0.000000       3.262837  
1 1 1 -14 -3  29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -3  30 o 16.682  2.4995 2746.74    780.457   2746.74    780.457   0.0000     0.0000    16.682  2.4995 ?       ?      0.000000       2.499474  
1 1 1 -14 -2  1  o 99.322  3.2197 95355.56   6167.59   87975.12   8699.54   102813.70  8745.21   95.333  4.7401 103.093 4.4026 -7.760040      6.469284  
1 1 1 -14 -2  2  o 222.460 5.9093 478199.41  25364.86  477799.19  35841.02  478601.09  35901.71  222.288 8.3639 222.474 8.3711 -0.1864471     11.83343  
1 1 1 -14 -2  3  o 49.411  3.4404 23688.87   3262.45   0.0000     0.0000    23688.87   3262.45   ?       ?      49.411  3.4404 0.000000       3.440434  
1 1 1 -14 -2  4  o 53.048  2.4537 27230.74   2506.92   28307.85   3537.56   26144.13   3553.13   54.037  3.4072 51.912  3.5658 2.125408       4.931964  
1 1 1 -14 -2  5  f 42.327  1.8628 17332.97   1518.99   16823.73   1832.53   18451.12   2715.43   41.678  2.2855 43.592  3.2489 -1.913952      3.972235  
1 1 1 -14 -2  6  o 119.441 3.6118 137880.20  8321.60   142066.50  11757.01  133677.59  11780.06  121.191 5.0343 117.545 5.2022 3.646248       7.239330  
1 1 1 -14 -2  7  o 107.559 3.3806 111819.60  7013.35   111819.60  7013.35   0.0000     0.0000    107.559 3.3806 ?       ?      0.000000       3.380579  
1 1 1 -14 -2  8  o 78.499  2.7077 59572.02   4098.62   59572.02   4098.62   0.0000     0.0000    78.499  2.7077 ?       ?      0.000000       2.707666  
1 1 1 -14 -2  9  o 53.337  3.4809 27586.52   3565.89   27586.52   3565.89   0.0000     0.0000    53.337  3.4809 ?       ?      0.000000       3.480907  
1 1 1 -14 -2  10 o 127.019 3.7710 155925.09  9239.98   155925.09  9239.98   0.0000     0.0000    127.019 3.7710 ?       ?      0.000000       3.770992  
1 1 1 -14 -2  11 f 145.204 4.1536 203758.09  11635.58  203758.09  11635.58  0.0000     0.0000    145.204 4.1536 ?       ?      0.000000       4.153603  
1 1 1 -14 -2  12 o 53.559  2.4644 27757.23   2542.22   27757.23   2542.22   0.0000     0.0000    53.559  2.4644 ?       ?      0.000000       2.464449  
1 1 1 -14 -2  13 o 79.434  4.0293 61084.00   6160.85   61084.00   6160.85   0.0000     0.0000    79.434  4.0293 ?       ?      0.000000       4.029266  
1 1 1 -14 -2  14 o 176.504 4.8446 301049.31  16497.99  301049.31  16497.99  0.0000     0.0000    176.504 4.8446 ?       ?      0.000000       4.844587  
1 1 1 -14 -2  15 o 94.621  3.1177 86546.71   5689.38   86546.71   5689.38   0.0000     0.0000    94.621  3.1177 ?       ?      0.000000       3.117732  
1 1 1 -14 -2  16 o 136.948 3.9697 181248.09  10487.64  181248.09  10487.64  0.0000     0.0000    136.948 3.9697 ?       ?      0.000000       3.969650  
1 1 1 -14 -2  17 o 200.883 5.3947 389940.91  20909.68  389940.91  20909.68  0.0000     0.0000    200.883 5.3947 ?       ?      0.000000       5.394710  
1 1 1 -14 -2  18 o 108.206 3.3711 113169.00  7035.94   113169.00  7035.94   0.0000     0.0000    108.206 3.3711 ?       ?      0.000000       3.371083  
1 1 1 -14 -2  19 o 71.242  2.7052 49078.96   3715.16   49078.96   3715.16   0.0000     0.0000    71.242  2.7052 ?       ?      0.000000       2.705219  
1 1 1 -14 -2  20 o 113.846 3.5526 125273.90  7801.15   125273.90  7801.15   0.0000     0.0000    113.846 3.5526 ?       ?      0.000000       3.552561  
1 1 1 -14 -2  21 o 15.852  2.3351 2478.54    693.449   2478.54    693.449   0.0000     0.0000    15.852  2.3351 ?       ?      0.000000       2.335077  
1 1 1 -14 -2  22 o 14.098  2.5064 1977.05    657.412   1977.05    657.412   0.0000     0.0000    14.098  2.5064 ?       ?      0.000000       2.506434  
1 1 1 -14 -2  23 o 13.095  2.7556 1718.50    674.759   1718.50    674.759   0.0000     0.0000    13.095  2.7556 ?       ?      0.000000       2.755610  
1 1 1 -14 -2  24 o 105.367 3.3128 107310.30  6732.73   107310.30  6732.73   0.0000     0.0000    105.367 3.3128 ?       ?      0.000000       3.312799  
1 1 1 -14 -2  25 o 77.053  2.8022 57405.39   4162.86   57405.39   4162.86   0.0000     0.0000    77.053  2.8022 ?       ?      0.000000       2.802185  
1 1 1 -14 -2  26 o 42.950  2.4123 17869.14   1992.92   17869.14   1992.92   0.0000     0.0000    42.950  2.4123 ?       ?      0.000000       2.412350  
1 1 1 -14 -2  27 o 35.162  2.4047 11994.03   1623.04   11994.03   1623.04   0.0000     0.0000    35.162  2.4047 ?       ?      0.000000       2.404652  
1 1 1 -14 -2  28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -2  29 o 18.296  2.4239 3288.81    835.375   3288.81    835.375   0.0000     0.0000    18.296  2.4239 ?       ?      0.000000       2.423865  
1 1 1 -14 -2  30 o 50.661  2.3952 24838.08   2336.74   24838.08   2336.74   0.0000     0.0000    50.661  2.3952 ?       ?      0.000000       2.395182  
1 1 1 -14 -1  1  o 151.481 6.0975 221930.91  17801.23  0.0000     0.0000    221930.91  17801.23  ?       ?      151.481 6.0975 0.000000       6.097494  
1 1 1 -14 -1  2  o 199.092 5.3631 383019.09  20601.84  363221.09  29107.04  402894.50  29163.84  193.792 7.7933 204.131 7.4101 -10.33990      10.75385  
1 1 1 -14 -1  3  o 222.063 5.8995 476494.81  25277.58  481684.41  35711.34  471283.81  35784.57  223.193 8.2995 220.763 8.4088 2.430267       11.81481  
1 1 1 -14 -1  4  o 71.050  2.7152 48815.52   3718.78   51030.73   5242.48   46571.90   5275.99   72.600  3.7519 69.336  3.9566 3.264465       5.452641  
1 1 1 -14 -1  5  o 145.251 4.3104 203900.00  12077.57  228055.41  16289.13  174406.80  17999.15  153.583 5.5008 134.214 6.9681 19.36873       8.877703  
1 1 1 -14 -1  6  o 63.552  2.3315 39051.99   2856.66   38756.69   3693.25   39491.77   4507.07   63.281  3.0309 63.846  3.6708 -0.5650864     4.760362  
1 1 1 -14 -1  7  o 21.174  2.2800 4379.27    917.651   4545.28    1307.16   4217.96    1288.55   21.453  3.2573 20.636  3.3479 0.8166695      4.670997  
1 1 1 -14 -1  8  o 87.074  2.9142 73292.52   4893.48   73292.52   4893.48   0.0000     0.0000    87.074  2.9142 ?       ?      0.000000       2.914161  
1 1 1 -14 -1  9  o 132.505 3.8930 169684.59  9951.30   169684.59  9951.30   0.0000     0.0000    132.505 3.8930 ?       ?      0.000000       3.893025  
1 1 1 -14 -1  10 o 31.346  2.2821 9537.84    1372.02   9537.84    1372.02   0.0000     0.0000    31.346  2.2821 ?       ?      0.000000       2.282121  
1 1 1 -14 -1  11 o 63.299  2.3674 38743.14   2888.86   38743.14   2888.86   0.0000     0.0000    63.299  2.3674 ?       ?      0.000000       2.367387  
1 1 1 -14 -1  12 o 64.726  2.6140 40519.93   3260.82   40519.93   3260.82   0.0000     0.0000    64.726  2.6140 ?       ?      0.000000       2.614031  
1 1 1 -14 -1  13 o 142.598 4.0912 196509.70  11254.94  196509.70  11254.94  0.0000     0.0000    142.598 4.0912 ?       ?      0.000000       4.091186  
1 1 1 -14 -1  14 o 106.763 4.7407 110279.30  9750.15   110279.30  9750.15   0.0000     0.0000    106.763 4.7407 ?       ?      0.000000       4.740746  
1 1 1 -14 -1  15 o 200.375 5.3858 387972.50  20822.45  387972.50  20822.45  0.0000     0.0000    200.375 5.3858 ?       ?      0.000000       5.385827  
1 1 1 -14 -1  16 o 127.362 3.7653 156768.91  9251.07   156768.91  9251.07   0.0000     0.0000    127.362 3.7653 ?       ?      0.000000       3.765294  
1 1 1 -14 -1  17 o 31.443  2.3138 9598.51    1395.16   9598.51    1395.16   0.0000     0.0000    31.443  2.3138 ?       ?      0.000000       2.313756  
1 1 1 -14 -1  18 o 110.338 3.4662 117674.00  7376.93   117674.00  7376.93   0.0000     0.0000    110.338 3.4662 ?       ?      0.000000       3.466240  
1 1 1 -14 -1  19 o 159.562 4.4563 246035.00  13718.49  246035.00  13718.49  0.0000     0.0000    159.562 4.4563 ?       ?      0.000000       4.456284  
1 1 1 -14 -1  20 o 101.499 3.2359 99577.79   6334.82   99577.79   6334.82   0.0000     0.0000    101.499 3.2359 ?       ?      0.000000       3.235929  
1 1 1 -14 -1  21 o 78.646  2.8187 59800.54   4274.10   59800.54   4274.10   0.0000     0.0000    78.646  2.8187 ?       ?      0.000000       2.818665  
1 1 1 -14 -1  22 o 91.870  3.0496 81588.53   5403.13   81588.53   5403.13   0.0000     0.0000    91.870  3.0496 ?       ?      0.000000       3.049595  
1 1 1 -14 -1  23 o 62.811  2.5611 38158.91   3100.10   38158.91   3100.10   0.0000     0.0000    62.811  2.5611 ?       ?      0.000000       2.561067  
1 1 1 -14 -1  24 o 86.535  2.9012 72388.49   4841.57   72388.49   4841.57   0.0000     0.0000    86.535  2.9012 ?       ?      0.000000       2.901214  
1 1 1 -14 -1  25 o 73.574  2.7468 52341.91   3896.02   52341.91   3896.02   0.0000     0.0000    73.574  2.7468 ?       ?      0.000000       2.746833  
1 1 1 -14 -1  26 o 54.928  2.4442 29191.24   2586.31   29191.24   2586.31   0.0000     0.0000    54.928  2.4442 ?       ?      0.000000       2.444238  
1 1 1 -14 -1  27 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 -1  28 o 36.849  2.2674 13160.88   1605.74   13160.88   1605.74   0.0000     0.0000    36.849  2.2674 ?       ?      0.000000       2.267425  
1 1 1 -14 -1  29 o 44.430  2.3278 19113.77   1990.35   19113.77   1990.35   0.0000     0.0000    44.430  2.3278 ?       ?      0.000000       2.327771  
1 1 1 -14 -1  30 o 19.961  2.3645 3901.38    893.805   3901.38    893.805   0.0000     0.0000    19.961  2.3645 ?       ?      0.000000       2.364475  
1 1 1 -14 0   1  o 256.129 6.7039 633893.50  33131.89  642764.81  46826.55  625000.19  46884.64  257.832 9.4201 254.234 9.5663 3.598175       13.42582  
1 1 1 -14 0   2  o 49.739  3.4216 24001.56   3266.67   24001.56   3266.67   0.0000     0.0000    49.739  3.4216 ?       ?      0.000000       3.421646  
1 1 1 -14 0   3  o 59.366  2.5406 34092.89   2906.05   34612.77   4090.51   33563.11   4129.33   59.765  3.5602 58.843  3.6517 0.9220734      5.099997  
1 1 1 -14 0   4  o 223.910 5.9430 484452.81  25675.61  494919.31  36275.92  473945.81  36345.77  226.242 8.3168 221.383 8.5171 4.859940       11.90418  
1 1 1 -14 0   5  o 34.649  3.2347 11693.43   2139.43   11693.43   2139.43   0.0000     0.0000    34.649  3.2347 ?       ?      0.000000       3.234671  
1 1 1 -14 0   6  o 150.133 4.2604 217823.30  12339.97  212109.59  17440.35  223551.41  17462.39  148.085 6.1115 152.039 5.9588 -3.954285      8.535699  
1 1 1 -14 0   7  o 102.507 3.2721 101566.50  6469.21   107780.50  9140.02   95328.45   9157.68   105.555 4.4940 99.244  4.7922 6.310242       6.569741  
1 1 1 -14 0   8  o 120.621 5.1401 140745.59  11946.07  140745.59  11946.07  0.0000     0.0000    120.621 5.1401 ?       ?      0.000000       5.140063  
1 1 1 -14 0   9  o 120.564 3.6374 140484.41  8459.34   140484.41  8459.34   0.0000     0.0000    120.564 3.6374 ?       ?      0.000000       3.637368  
1 1 1 -14 0   10 o 159.455 4.4773 245706.30  13773.70  245706.30  13773.70  0.0000     0.0000    159.455 4.4773 ?       ?      0.000000       4.477276  
1 1 1 -14 0   11 o 133.197 3.8982 171459.50  10016.59  171459.50  10016.59  0.0000     0.0000    133.197 3.8982 ?       ?      0.000000       3.898185  
1 1 1 -14 0   12 o 209.967 5.9637 426041.81  24157.78  426041.81  24157.78  0.0000     0.0000    209.967 5.9637 ?       ?      0.000000       5.963707  
1 1 1 -14 0   13 o 213.754 5.6943 441507.50  23485.24  441507.50  23485.24  0.0000     0.0000    213.754 5.6943 ?       ?      0.000000       5.694259  
1 1 1 -14 0   14 o 97.862  3.1750 92572.72   5992.62   92572.72   5992.62   0.0000     0.0000    97.862  3.1750 ?       ?      0.000000       3.175039  
1 1 1 -14 0   15 o 117.552 3.5640 133553.59  8081.64   133553.59  8081.64   0.0000     0.0000    117.552 3.5640 ?       ?      0.000000       3.564044  
1 1 1 -14 0   16 o 55.981  2.4891 30320.96   2684.27   30320.96   2684.27   0.0000     0.0000    55.981  2.4891 ?       ?      0.000000       2.489093  
1 1 1 -14 0   17 o 53.853  2.1247 28047.07   2205.38   28047.07   2205.38   0.0000     0.0000    53.853  2.1247 ?       ?      0.000000       2.124713  
1 1 1 -14 0   18 o 80.623  2.8588 62844.53   4444.07   62844.53   4444.07   0.0000     0.0000    80.623  2.8588 ?       ?      0.000000       2.858762  
1 1 1 -14 0   19 o 91.706  3.0540 81297.23   5401.20   81297.23   5401.20   0.0000     0.0000    91.706  3.0540 ?       ?      0.000000       3.054003  
1 1 1 -14 0   20 o 114.525 3.4929 126767.30  7716.24   126767.30  7716.24   0.0000     0.0000    114.525 3.4929 ?       ?      0.000000       3.492868  
1 1 1 -14 0   21 o 30.421  2.2855 8986.54    1332.92   8986.54    1332.92   0.0000     0.0000    30.421  2.2855 ?       ?      0.000000       2.285531  
1 1 1 -14 0   22 o 84.649  4.1546 69356.10   6771.00   69356.10   6771.00   0.0000     0.0000    84.649  4.1546 ?       ?      0.000000       4.154623  
1 1 1 -14 0   23 f 75.671  2.7610 55365.84   4028.14   55365.84   4028.14   0.0000     0.0000    75.671  2.7610 ?       ?      0.000000       2.761032  
1 1 1 -14 0   24 o 81.509  2.8585 64230.48   4492.65   64230.48   4492.65   0.0000     0.0000    81.509  2.8585 ?       ?      0.000000       2.858522  
1 1 1 -14 0   25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 0   26 o 95.828  3.1112 88764.31   5750.10   88764.31   5750.10   0.0000     0.0000    95.828  3.1112 ?       ?      0.000000       3.111223  
1 1 1 -14 0   27 o 63.083  2.5515 38488.69   3101.99   38488.69   3101.99   0.0000     0.0000    63.083  2.5515 ?       ?      0.000000       2.551501  
1 1 1 -14 0   28 o 77.223  2.7707 57657.58   4125.38   57657.58   4125.38   0.0000     0.0000    77.223  2.7707 ?       ?      0.000000       2.770698  
1 1 1 -14 0   29 o 29.415  2.2493 8403.46    1268.03   8403.46    1268.03   0.0000     0.0000    29.415  2.2493 ?       ?      0.000000       2.249272  
1 1 1 -14 0   30 o 66.364  2.6042 42592.15   3331.16   42592.15   3331.16   0.0000     0.0000    66.364  2.6042 ?       ?      0.000000       2.604223  
1 1 1 -14 1   1  o 115.226 3.5285 128323.90  7842.46   118608.10  11060.69  138146.50  11121.40  110.709 5.1878 119.513 4.8285 -8.804726      7.087103  
1 1 1 -14 1   2  o 204.122 5.4818 402618.59  21589.89  395005.41  30509.46  410255.00  30556.02  202.104 7.8316 205.980 7.6950 -3.875183      10.97938  
1 1 1 -14 1   3  o 147.851 4.2162 211251.80  12026.33  218037.70  16982.49  204425.41  17033.21  150.153 5.8678 145.374 6.0805 4.778748       8.450047  
1 1 1 -14 1   4  o 165.539 4.6077 264810.31  14715.98  279622.09  20780.39  249909.41  20842.84  170.053 6.3387 160.735 6.7294 9.317764       9.244688  
1 1 1 -14 1   5  o 198.214 5.3455 379649.00  20443.62  387054.81  28884.28  372215.00  28939.11  200.070 7.4889 196.186 7.6528 3.884674       10.70743  
1 1 1 -14 1   6  o 140.523 4.1972 190844.41  11377.68  168184.59  16871.80  209744.09  15408.51  131.808 6.6496 147.282 5.4265 -15.47443      8.582811  
1 1 1 -14 1   7  o 223.215 5.9232 481452.69  25510.94  505981.19  36068.68  456899.09  36087.16  228.765 8.1773 217.355 8.6142 11.41031       11.87739  
1 1 1 -14 1   8  o 106.629 3.3823 109897.70  6956.24   110403.90  9922.12   109408.40  9755.22   106.820 4.8222 106.339 4.7623 0.4809799      6.777426  
1 1 1 -14 1   9  o 123.425 3.6981 147228.80  8804.78   147228.80  8804.78   0.0000     0.0000    123.425 3.6981 ?       ?      0.000000       3.698087  
1 1 1 -14 1   10 o 81.257  2.8879 63836.49   4524.66   63836.49   4524.66   0.0000     0.0000    81.257  2.8879 ?       ?      0.000000       2.887932  
1 1 1 -14 1   11 o 110.355 3.4317 117707.20  7304.79   117707.20  7304.79   0.0000     0.0000    110.355 3.4317 ?       ?      0.000000       3.431741  
1 1 1 -14 1   12 o 186.543 5.0728 336262.09  18258.03  336262.09  18258.03  0.0000     0.0000    186.543 5.0728 ?       ?      0.000000       5.072815  
1 1 1 -14 1   13 o 86.061  2.8807 71597.99   4781.06   71597.99   4781.06   0.0000     0.0000    86.061  2.8807 ?       ?      0.000000       2.880710  
1 1 1 -14 1   14 o 116.957 3.5498 132207.00  8008.72   132207.00  8008.72   0.0000     0.0000    116.957 3.5498 ?       ?      0.000000       3.549840  
1 1 1 -14 1   15 o 63.158  2.3872 38572.75   2906.48   38572.75   2906.48   0.0000     0.0000    63.158  2.3872 ?       ?      0.000000       2.387202  
1 1 1 -14 1   16 o 221.120 5.8657 472457.41  25026.17  472457.41  25026.17  0.0000     0.0000    221.120 5.8657 ?       ?      0.000000       5.865698  
1 1 1 -14 1   17 o 106.315 3.3351 109247.90  6838.99   109247.90  6838.99   0.0000     0.0000    106.315 3.3351 ?       ?      0.000000       3.335083  
1 1 1 -14 1   18 o 109.565 3.3959 116028.20  7176.86   116028.20  7176.86   0.0000     0.0000    109.565 3.3959 ?       ?      0.000000       3.395908  
1 1 1 -14 1   19 f 139.434 4.0167 187888.59  10804.78  187888.59  10804.78  0.0000     0.0000    139.434 4.0167 ?       ?      0.000000       4.016693  
1 1 1 -14 1   20 o 112.375 3.4495 122052.60  7477.29   122052.60  7477.29   0.0000     0.0000    112.375 3.4495 ?       ?      0.000000       3.449533  
1 1 1 -14 1   21 o 57.483  2.4953 31966.55   2763.46   31966.55   2763.46   0.0000     0.0000    57.483  2.4953 ?       ?      0.000000       2.495280  
1 1 1 -14 1   22 o 87.085  2.9615 73314.83   4973.45   73314.83   4973.45   0.0000     0.0000    87.085  2.9615 ?       ?      0.000000       2.961523  
1 1 1 -14 1   23 o 77.231  2.6675 57662.78   3972.59   57662.78   3972.59   0.0000     0.0000    77.231  2.6675 ?       ?      0.000000       2.667517  
1 1 1 -14 1   24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 1   25 o 26.703  2.2503 6934.06    1149.66   6934.06    1149.66   0.0000     0.0000    26.703  2.2503 ?       ?      0.000000       2.250284  
1 1 1 -14 1   26 o 106.040 3.3116 108682.50  6773.42   108682.50  6773.42   0.0000     0.0000    106.040 3.3116 ?       ?      0.000000       3.311636  
1 1 1 -14 1   27 o 94.623  3.0916 86547.52   5641.87   86547.52   5641.87   0.0000     0.0000    94.623  3.0916 ?       ?      0.000000       3.091581  
1 1 1 -14 1   28 o 103.892 3.2739 104325.60  6560.42   104325.60  6560.42   0.0000     0.0000    103.892 3.2739 ?       ?      0.000000       3.273891  
1 1 1 -14 1   29 o 39.765  2.2910 15319.17   1751.92   15319.17   1751.92   0.0000     0.0000    39.765  2.2910 ?       ?      0.000000       2.291016  
1 1 1 -14 2   1  o 116.362 3.5515 130865.70  7971.47   123729.90  11240.54  138085.41  11306.47  113.080 5.1608 119.483 4.9104 -6.403465      7.123617  
1 1 1 -14 2   2  o 112.540 3.4760 122412.20  7545.70   116081.80  10650.15  128793.00  10692.45  109.527 5.0486 115.390 4.8087 -5.863327      6.972280  
1 1 1 -14 2   3  o 54.118  2.4702 28338.88   2574.90   29211.59   3629.32   27454.39   3653.72   54.894  3.4408 53.202  3.5769 1.692322       4.963210  
1 1 1 -14 2   4  o 87.980  3.0029 74828.93   5094.67   77204.48   7184.58   72426.24   7225.49   89.320  4.1767 86.497  4.3394 2.822433       6.022824  
1 1 1 -14 2   5  o 301.393 7.7799 877721.12  45245.57  880116.88  63956.84  875320.81  64016.99  301.705 10.995 300.879 11.036 0.8258057      15.57839  
1 1 1 -14 2   6  o 93.448  3.1019 84413.79   5590.18   83327.73   7890.77   85508.13   7920.73   92.791  4.4161 94.001  4.3752 -1.210793      6.216400  
1 1 1 -14 2   7  o 161.983 4.5225 253559.00  14133.65  263230.09  19979.64  243871.80  19996.36  164.988 6.2820 158.786 6.5349 6.201920       9.064667  
1 1 1 -14 2   8  o 14.880  2.4204 2193.29    671.661   1337.68    968.661   2985.59    932.136   11.882  3.7645 17.353  2.8826 -5.470129      4.741389  
1 1 1 -14 2   9  o 116.652 3.6317 131524.30  8171.58   130833.90  11824.77  132155.41  11305.44  116.282 5.2794 116.881 5.0203 -0.5984268     7.285286  
1 1 1 -14 2   10 o 74.033  2.7643 52996.89   3945.31   52996.89   3945.31   0.0000     0.0000    74.033  2.7643 ?       ?      0.000000       2.764345  
1 1 1 -14 2   11 o 117.442 3.5707 133305.91  8089.12   133305.91  8089.12   0.0000     0.0000    117.442 3.5707 ?       ?      0.000000       3.570690  
1 1 1 -14 2   12 o 78.181  2.8262 59097.45   4260.01   59097.45   4260.01   0.0000     0.0000    78.181  2.8262 ?       ?      0.000000       2.826152  
1 1 1 -14 2   13 o 174.667 4.7990 294813.00  16172.69  294813.00  16172.69  0.0000     0.0000    174.667 4.7990 ?       ?      0.000000       4.799046  
1 1 1 -14 2   14 o 167.065 4.8939 269738.41  15772.61  269738.41  15772.61  0.0000     0.0000    167.065 4.8939 ?       ?      0.000000       4.893920  
1 1 1 -14 2   15 o 87.983  2.9903 74834.18   5073.60   74834.18   5073.60   0.0000     0.0000    87.983  2.9903 ?       ?      0.000000       2.990325  
1 1 1 -14 2   16 o 229.044 8.5696 507275.91  37839.14  507275.91  37839.14  0.0000     0.0000    229.044 8.5696 ?       ?      0.000000       8.569581  
1 1 1 -14 2   17 o 194.413 5.6196 365269.31  21076.92  365269.31  21076.92  0.0000     0.0000    194.413 5.6196 ?       ?      0.000000       5.619633  
1 1 1 -14 2   18 f 69.900  3.8083 47319.39   5121.40   47319.39   5121.40   0.0000     0.0000    69.900  3.8083 ?       ?      0.000000       3.808257  
1 1 1 -14 2   19 o 83.287  2.8118 67057.69   4516.21   67057.69   4516.21   0.0000     0.0000    83.287  2.8118 ?       ?      0.000000       2.811840  
1 1 1 -14 2   20 o 45.119  2.3550 19710.37   2044.90   19710.37   2044.90   0.0000     0.0000    45.119  2.3550 ?       ?      0.000000       2.355007  
1 1 1 -14 2   21 o 116.791 3.5384 131831.80  7971.52   131831.80  7971.52   0.0000     0.0000    116.791 3.5384 ?       ?      0.000000       3.538356  
1 1 1 -14 2   22 f 68.599  2.6541 45507.71   3509.55   45507.71   3509.55   0.0000     0.0000    68.599  2.6541 ?       ?      0.000000       2.654139  
1 1 1 -14 2   23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 2   24 o 68.610  2.4620 45513.32   3256.90   45513.32   3256.90   0.0000     0.0000    68.610  2.4620 ?       ?      0.000000       2.462006  
1 1 1 -14 2   25 o 49.120  2.3693 23351.93   2240.90   23351.93   2240.90   0.0000     0.0000    49.120  2.3693 ?       ?      0.000000       2.369292  
1 1 1 -14 2   26 o 26.339  2.2574 6748.10    1137.19   6748.10    1137.19   0.0000     0.0000    26.339  2.2574 ?       ?      0.000000       2.257391  
1 1 1 -14 2   27 o 45.893  2.3396 20390.12   2066.76   20390.12   2066.76   0.0000     0.0000    45.893  2.3396 ?       ?      0.000000       2.339642  
1 1 1 -14 2   28 o 31.456  2.2486 9603.44    1356.98   9603.44    1356.98   0.0000     0.0000    31.456  2.2486 ?       ?      0.000000       2.248595  
1 1 1 -14 2   29 o 34.273  2.2589 11391.61   1486.78   11391.61   1486.78   0.0000     0.0000    34.273  2.2589 ?       ?      0.000000       2.258875  
1 1 1 -14 3   1  o 149.924 4.2679 217215.80  12344.39  232356.91  17421.73  201949.30  17493.71  155.014 5.8300 144.481 6.2847 10.53299       8.572354  
1 1 1 -14 3   2  o 170.193 6.6665 280123.91  21868.85  280123.91  21868.85  0.0000     0.0000    170.193 6.6665 ?       ?      0.000000       6.666452  
1 1 1 -14 3   3  f 112.250 3.4680 121783.60  7508.81   114666.90  10602.10  128946.10  10636.10  108.856 5.0571 115.460 4.7804 -6.604538      6.958872  
1 1 1 -14 3   4  o 99.050  3.1911 94833.80   6096.14   96079.59   8650.38   93604.68   8592.40   99.649  4.5067 98.353  4.5359 1.295799       6.394154  
1 1 1 -14 3   5  o 43.912  1.9032 18654.20   1610.17   17925.72   1951.79   20206.35   2848.99   43.022  2.3582 45.629  3.2545 -2.607494      4.019036  
1 1 1 -14 3   6  o 173.938 4.7927 292361.81  16083.98  301760.19  22724.95  282928.09  22767.48  176.653 6.6732 171.035 6.9071 5.618469       9.604131  
1 1 1 -14 3   7  o 213.359 9.5108 440439.09  39090.07  440439.09  39090.07  0.0000     0.0000    213.359 9.5108 ?       ?      0.000000       9.510814  
1 1 1 -14 3   8  f 52.864  2.4479 27043.00   2492.34   29701.47   3527.80   24393.86   3521.61   55.362  3.3148 50.128  3.6630 5.233608       4.940174  
1 1 1 -14 3   9  o 35.183  2.2765 12002.68   1538.51   15727.94   2182.47   8322.79    2169.14   40.260  2.8250 29.091  3.9641 11.16891       4.867679  
1 1 1 -14 3   10 o 53.559  2.4680 27757.72   2545.86   27757.72   2545.86   0.0000     0.0000    53.559  2.4680 ?       ?      0.000000       2.467983  
1 1 1 -14 3   11 o 40.737  3.2956 16129.34   2570.60   16129.34   2570.60   0.0000     0.0000    40.737  3.2956 ?       ?      0.000000       3.295599  
1 1 1 -14 3   12 o 42.186  2.3435 17237.34   1901.71   17237.34   1901.71   0.0000     0.0000    42.186  2.3435 ?       ?      0.000000       2.343471  
1 1 1 -14 3   13 o 46.958  2.3863 21347.56   2156.97   21347.56   2156.97   0.0000     0.0000    46.958  2.3863 ?       ?      0.000000       2.386306  
1 1 1 -14 3   14 o 56.132  2.4912 30483.90   2693.79   30483.90   2693.79   0.0000     0.0000    56.132  2.4912 ?       ?      0.000000       2.491207  
1 1 1 -14 3   15 o 247.732 6.4927 593007.69  31035.86  593007.69  31035.86  0.0000     0.0000    247.732 6.4927 ?       ?      0.000000       6.492730  
1 1 1 -14 3   16 o 158.676 4.4394 243312.41  13590.63  243312.41  13590.63  0.0000     0.0000    158.676 4.4394 ?       ?      0.000000       4.439403  
1 1 1 -14 3   17 o 78.487  4.0010 59637.41   6044.45   59637.41   6044.45   0.0000     0.0000    78.487  4.0010 ?       ?      0.000000       4.000981  
1 1 1 -14 3   18 o 205.863 5.5077 409513.91  21876.95  409513.91  21876.95  0.0000     0.0000    205.863 5.5077 ?       ?      0.000000       5.507674  
1 1 1 -14 3   19 o 83.124  2.8964 66800.45   4642.43   66800.45   4642.43   0.0000     0.0000    83.124  2.8964 ?       ?      0.000000       2.896364  
1 1 1 -14 3   20 o 140.633 4.0425 191133.00  10967.84  191133.00  10967.84  0.0000     0.0000    140.633 4.0425 ?       ?      0.000000       4.042533  
1 1 1 -14 3   21 o 65.637  3.7106 41733.50   4684.33   41733.50   4684.33   0.0000     0.0000    65.637  3.7106 ?       ?      0.000000       3.710565  
1 1 1 -14 3   22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 3   23 o 31.029  2.2150 9344.46    1318.58   9344.46    1318.58   0.0000     0.0000    31.029  2.2150 ?       ?      0.000000       2.214973  
1 1 1 -14 3   24 o 48.729  2.3583 22982.20   2212.70   22982.20   2212.70   0.0000     0.0000    48.729  2.3583 ?       ?      0.000000       2.358286  
1 1 1 -14 3   25 o 26.868  2.1931 7017.18    1128.07   7017.18    1128.07   0.0000     0.0000    26.868  2.1931 ?       ?      0.000000       2.193099  
1 1 1 -14 3   26 o 50.751  2.3948 24925.98   2340.58   24925.98   2340.58   0.0000     0.0000    50.751  2.3948 ?       ?      0.000000       2.394846  
1 1 1 -14 3   27 o 27.542  2.2493 7373.33    1185.97   7373.33    1185.97   0.0000     0.0000    27.542  2.2493 ?       ?      0.000000       2.249325  
1 1 1 -14 3   28 o 56.313  2.1664 30666.13   2351.61   30666.13   2351.61   0.0000     0.0000    56.313  2.1664 ?       ?      0.000000       2.166396  
1 1 1 -14 3   29 o 57.851  2.4879 32376.44   2773.07   32376.44   2773.07   0.0000     0.0000    57.851  2.4879 ?       ?      0.000000       2.487904  
1 1 1 -14 4   1  o 200.654 5.4018 389053.41  20913.27  390139.69  29538.15  387961.50  29613.64  200.862 7.6286 200.298 7.6699 0.5638885      10.81772  
1 1 1 -14 4   2  o 150.763 4.2800 219654.41  12448.95  218075.09  17580.68  221242.59  17630.36  150.158 6.0751 151.247 6.0481 -1.089432      8.572455  
1 1 1 -14 4   3  o 106.375 3.3562 109373.10  6886.12   113738.10  9724.15   104982.40  9752.82   108.431 4.6546 104.156 4.8620 4.274643       6.730838  
1 1 1 -14 4   4  o 48.070  3.4127 22424.82   3147.47   0.0000     0.0000    22424.82   3147.47   ?       ?      48.070  3.4127 0.000000       3.412652  
1 1 1 -14 4   5  o 126.238 3.7523 154015.41  9137.76   159524.70  12905.52  148476.59  12940.03  128.427 5.2143 123.884 5.4218 4.543480       7.522282  
1 1 1 -14 4   6  o 261.131 7.4182 658971.50  37372.19  661052.62  58411.23  657529.12  48628.03  261.391 11.600 260.771 9.6728 0.6203003      15.10375  
1 1 1 -14 4   7  o 112.794 3.4776 122964.90  7566.10   129284.90  10689.07  116618.70  10711.13  115.611 4.7979 109.780 5.0659 5.831551       6.977353  
1 1 1 -14 4   8  o 122.536 3.6726 145116.09  8681.19   140643.50  12275.33  149591.30  12278.78  120.571 5.2847 124.361 5.1236 -3.790161      7.360598  
1 1 1 -14 4   9  o 39.324  1.7194 14960.71   1302.63   16423.40   1561.20   11608.99   2363.28   41.194  1.9681 34.486  3.6015 6.708321       4.104189  
1 1 1 -14 4   10 o 90.307  2.9910 78834.31   5209.16   66539.88   7225.03   92143.82   7517.38   82.888  4.5308 97.604  3.9966 -14.71609      6.041552  
1 1 1 -14 4   11 o 243.303 10.832 572735.12  50770.08  572735.12  50770.08  0.0000     0.0000    243.303 10.832 ?       ?      0.000000       10.83232  
1 1 1 -14 4   12 o 141.040 4.0653 192240.41  11061.46  192240.41  11061.46  0.0000     0.0000    141.040 4.0653 ?       ?      0.000000       4.065313  
1 1 1 -14 4   13 o 124.422 3.7126 149616.30  8910.91   149616.30  8910.91   0.0000     0.0000    124.422 3.7126 ?       ?      0.000000       3.712634  
1 1 1 -14 4   14 o 83.588  2.8195 67543.27   4544.92   67543.27   4544.92   0.0000     0.0000    83.588  2.8195 ?       ?      0.000000       2.819517  
1 1 1 -14 4   15 o 105.928 3.3306 108455.90  6804.90   108455.90  6804.90   0.0000     0.0000    105.928 3.3306 ?       ?      0.000000       3.330578  
1 1 1 -14 4   16 o 160.166 4.4736 247901.91  13823.79  247901.91  13823.79  0.0000     0.0000    160.166 4.4736 ?       ?      0.000000       4.473551  
1 1 1 -14 4   17 o 24.542  2.2896 5866.53    1072.66   5866.53    1072.66   0.0000     0.0000    24.542  2.2896 ?       ?      0.000000       2.289618  
1 1 1 -14 4   18 f 71.074  2.6970 48848.56   3695.20   48848.56   3695.20   0.0000     0.0000    71.074  2.6970 ?       ?      0.000000       2.697013  
1 1 1 -14 4   19 f 171.128 4.7145 282991.69  15565.85  282991.69  15565.85  0.0000     0.0000    171.128 4.7145 ?       ?      0.000000       4.714491  
1 1 1 -14 4   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 4   21 o 145.045 4.1317 203310.00  11561.55  203310.00  11561.55  0.0000     0.0000    145.045 4.1317 ?       ?      0.000000       4.131672  
1 1 1 -14 4   22 o 59.636  2.5106 34401.84   2884.91   34401.84   2884.91   0.0000     0.0000    59.636  2.5106 ?       ?      0.000000       2.510553  
1 1 1 -14 4   23 o 55.570  2.4492 29876.31   2622.00   29876.31   2622.00   0.0000     0.0000    55.570  2.4492 ?       ?      0.000000       2.449222  
1 1 1 -14 4   24 o 40.697  2.2758 16042.93   1781.50   16042.93   1781.50   0.0000     0.0000    40.697  2.2758 ?       ?      0.000000       2.275756  
1 1 1 -14 4   25 o 76.581  2.7648 56703.26   4082.32   56703.26   4082.32   0.0000     0.0000    76.581  2.7648 ?       ?      0.000000       2.764834  
1 1 1 -14 4   26 o 34.812  2.2554 11751.11   1508.15   11751.11   1508.15   0.0000     0.0000    34.812  2.2554 ?       ?      0.000000       2.255428  
1 1 1 -14 4   27 o 51.422  2.4024 25588.61   2379.12   25588.61   2379.12   0.0000     0.0000    51.422  2.4024 ?       ?      0.000000       2.402363  
1 1 1 -14 4   28 o 32.127  2.2468 10015.00   1385.22   10015.00   1385.22   0.0000     0.0000    32.127  2.2468 ?       ?      0.000000       2.246818  
1 1 1 -14 5   1  o 214.149 5.7096 443138.09  23591.89  429655.09  33327.32  456680.69  33400.75  210.781 8.2029 217.327 7.9717 -6.546387      11.43833  
1 1 1 -14 5   2  o 48.079  1.9000 22355.61   1760.64   23936.28   2146.91   19109.32   3076.71   49.738  2.2409 44.338  3.6248 5.399960       4.261526  
1 1 1 -14 5   3  o 181.124 4.9584 317012.00  17327.64  324402.19  24488.53  309601.91  24521.46  183.160 6.9357 178.920 7.1109 4.239960       9.933171  
1 1 1 -14 5   4  o 147.183 5.9482 209518.91  16872.36  209518.91  16872.36  0.0000     0.0000    147.183 5.9482 ?       ?      0.000000       5.948182  
1 1 1 -14 5   5  o 176.880 6.8844 302560.81  23471.67  0.0000     0.0000    302560.81  23471.67  ?       ?      176.880 6.8844 0.000000       6.884407  
1 1 1 -14 5   6  o 123.928 3.7068 148432.50  8861.61   164080.91  12517.80  132711.91  12546.66  130.260 4.9853 117.102 5.5639 13.15778       7.470585  
1 1 1 -14 5   7  o 58.621  2.5261 33243.93   2853.04   30488.16   4027.23   36020.54   4042.42   56.066  3.7408 60.979  3.4467 -4.913109      5.086584  
1 1 1 -14 5   8  o 213.118 5.6877 438885.50  23388.23  449239.09  33070.85  428525.59  33081.06  215.548 7.9583 210.505 8.1528 5.042252       11.39310  
1 1 1 -14 5   9  o 231.360 6.1123 517224.91  27286.00  507758.09  38593.30  526686.81  38583.16  229.146 8.7371 233.391 8.5748 -4.244232      12.24187  
1 1 1 -14 5   10 f 289.239 7.4857 808360.19  41778.74  818403.31  59086.03  798318.50  59082.09  290.937 10.534 287.336 10.666 3.601807       14.99043  
1 1 1 -14 5   11 o 119.630 3.7009 138323.30  8539.91   138323.30  8539.91   0.0000     0.0000    119.630 3.7009 ?       ?      0.000000       3.700890  
1 1 1 -14 5   12 o 152.947 6.8565 226337.00  20200.70  226337.00  20200.70  0.0000     0.0000    152.947 6.8565 ?       ?      0.000000       6.856466  
1 1 1 -14 5   13 o 116.535 3.5521 131255.91  7984.88   131255.91  7984.88   0.0000     0.0000    116.535 3.5521 ?       ?      0.000000       3.552125  
1 1 1 -14 5   14 o 46.814  2.3801 21216.85   2144.78   21216.85   2144.78   0.0000     0.0000    46.814  2.3801 ?       ?      0.000000       2.380128  
1 1 1 -14 5   15 o 194.038 5.2405 363823.41  19619.64  363823.41  19619.64  0.0000     0.0000    194.038 5.2405 ?       ?      0.000000       5.240491  
1 1 1 -14 5   16 o 91.950  3.0651 81730.20   5435.23   81730.20   5435.23   0.0000     0.0000    91.950  3.0651 ?       ?      0.000000       3.065103  
1 1 1 -14 5   17 o 58.514  2.5102 33121.77   2829.94   33121.77   2829.94   0.0000     0.0000    58.514  2.5102 ?       ?      0.000000       2.510155  
1 1 1 -14 5   18 f 156.007 4.3800 235194.91  13182.96  235194.91  13182.96  0.0000     0.0000    156.007 4.3800 ?       ?      0.000000       4.379962  
1 1 1 -14 5   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 5   20 o 60.281  2.5228 35149.98   2930.40   35149.98   2930.40   0.0000     0.0000    60.281  2.5228 ?       ?      0.000000       2.522759  
1 1 1 -14 5   21 o 30.255  2.2147 8886.00    1285.05   8886.00    1285.05   0.0000     0.0000    30.255  2.2147 ?       ?      0.000000       2.214701  
1 1 1 -14 5   22 o 66.651  2.6152 42962.20   3359.72   42962.20   3359.72   0.0000     0.0000    66.651  2.6152 ?       ?      0.000000       2.615215  
1 1 1 -14 5   23 o 15.607  2.3422 2404.51    684.191   2404.51    684.191   0.0000     0.0000    15.607  2.3422 ?       ?      0.000000       2.342178  
1 1 1 -14 5   24 o 126.226 3.7282 153983.00  9078.09   153983.00  9078.09   0.0000     0.0000    126.226 3.7282 ?       ?      0.000000       3.728154  
1 1 1 -14 5   25 f 51.702  2.3932 25866.75   2383.02   25866.75   2383.02   0.0000     0.0000    51.702  2.3932 ?       ?      0.000000       2.393157  
1 1 1 -14 5   26 o 62.951  2.5551 38328.21   3099.83   38328.21   3099.83   0.0000     0.0000    62.951  2.5551 ?       ?      0.000000       2.555107  
1 1 1 -14 5   27 o 68.819  2.6475 45799.13   3512.06   45799.13   3512.06   0.0000     0.0000    68.819  2.6475 ?       ?      0.000000       2.647498  
1 1 1 -14 5   28 o 42.528  1.8754 17498.56   1536.48   17498.56   1536.48   0.0000     0.0000    42.528  1.8754 ?       ?      0.000000       1.875371  
1 1 1 -14 6   1  o 153.440 4.3402 227523.50  12848.09  236600.41  18141.67  218389.91  18198.34  156.418 6.0169 150.258 6.2853 6.160309       8.701020  
1 1 1 -14 6   2  o 121.756 3.6630 143275.09  8603.20   148114.09  12141.55  138395.70  12192.13  123.746 5.0915 119.602 5.2916 4.144424       7.343314  
1 1 1 -14 6   3  o 165.754 4.6153 265500.59  14759.58  286637.69  20855.93  244293.30  20890.51  172.178 6.2828 158.912 6.8230 13.26630       9.275057  
1 1 1 -14 6   4  o 63.372  2.6023 38844.81   3178.10   40676.44   4488.92   37004.03   4500.11   64.804  3.6010 61.789  3.7895 3.015297       5.227541  
1 1 1 -14 6   5  o 84.987  2.9518 69827.99   4837.35   68889.26   6836.10   70769.45   6846.00   84.360  4.2094 85.509  4.1582 -1.148804      5.916847  
1 1 1 -14 6   6  o 192.942 5.2230 359725.41  19443.57  367221.31  27486.68  352217.91  27508.04  194.876 7.3165 190.841 7.4782 4.034500       10.46211  
1 1 1 -14 6   7  o 143.413 4.1156 198761.91  11386.82  197423.80  16087.69  200105.30  16119.15  142.869 5.8431 143.838 5.8148 -0.9697418     8.243404  
1 1 1 -14 6   8  o 38.295  2.2980 14211.89   1691.70   17560.20   2397.11   10889.61   2387.77   42.544  2.9356 33.370  3.7712 9.173920       4.779094  
1 1 1 -14 6   9  o 182.670 4.9860 322447.09  17572.97  321729.91  24858.31  323163.41  24845.56  182.398 7.0704 182.805 7.0509 -0.4072418     9.985307  
1 1 1 -14 6   10 o 108.598 3.3897 113988.70  7100.43   113942.60  10050.66  114034.70  10032.41  108.522 4.8076 108.566 4.7968 -0.4441833E-01 6.791344  
1 1 1 -14 6   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 6   12 o 168.807 4.6805 275370.31  15243.96  275370.31  15243.96  0.0000     0.0000    168.807 4.6805 ?       ?      0.000000       4.680537  
1 1 1 -14 6   13 o 162.705 4.5400 255822.59  14251.58  255822.59  14251.58  0.0000     0.0000    162.705 4.5400 ?       ?      0.000000       4.540016  
1 1 1 -14 6   14 o 177.422 4.8651 304187.50  16654.02  304187.50  16654.02  0.0000     0.0000    177.422 4.8651 ?       ?      0.000000       4.865102  
1 1 1 -14 6   15 o 75.844  2.7834 55620.11   4069.94   55620.11   4069.94   0.0000     0.0000    75.844  2.7834 ?       ?      0.000000       2.783376  
1 1 1 -14 6   16 o 78.040  2.8204 58884.95   4243.70   58884.95   4243.70   0.0000     0.0000    78.040  2.8204 ?       ?      0.000000       2.820404  
1 1 1 -14 6   17 o 113.309 3.4760 124090.10  7597.41   124090.10  7597.41   0.0000     0.0000    113.309 3.4760 ?       ?      0.000000       3.476044  
1 1 1 -14 6   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 6   19 o 68.486  2.6503 45358.20   3498.67   45358.20   3498.67   0.0000     0.0000    68.486  2.6503 ?       ?      0.000000       2.650271  
1 1 1 -14 6   20 f 46.667  2.3499 21082.64   2111.00   21082.64   2111.00   0.0000     0.0000    46.667  2.3499 ?       ?      0.000000       2.349883  
1 1 1 -14 6   21 f 100.449 3.2120 97528.50   6222.92   97528.50   6222.92   0.0000     0.0000    100.449 3.2120 ?       ?      0.000000       3.212027  
1 1 1 -14 6   22 o 102.820 3.2597 102185.90  6464.60   102185.90  6464.60   0.0000     0.0000    102.820 3.2597 ?       ?      0.000000       3.259741  
1 1 1 -14 6   23 o 51.963  2.4057 26129.19   2407.67   26129.19   2407.67   0.0000     0.0000    51.963  2.4057 ?       ?      0.000000       2.405745  
1 1 1 -14 6   24 o 76.631  2.7674 56777.32   4088.82   56777.32   4088.82   0.0000     0.0000    76.631  2.7674 ?       ?      0.000000       2.767437  
1 1 1 -14 6   25 o 57.691  2.4747 32196.51   2750.67   32196.51   2750.67   0.0000     0.0000    57.691  2.4747 ?       ?      0.000000       2.474655  
1 1 1 -14 6   26 o 95.420  3.1104 88010.90   5723.99   88010.90   5723.99   0.0000     0.0000    95.420  3.1104 ?       ?      0.000000       3.110369  
1 1 1 -14 6   27 o 63.500  2.5686 38999.95   3143.47   38999.95   3143.47   0.0000     0.0000    63.500  2.5686 ?       ?      0.000000       2.568622  
1 1 1 -14 7   1  o 185.166 5.0499 331319.00  18041.47  335920.41  25494.35  326702.91  25534.67  186.382 7.0958 183.799 7.2078 2.583008       10.11449  
1 1 1 -14 7   2  o 148.522 6.6587 213429.41  19050.44  213429.41  19050.44  0.0000     0.0000    148.522 6.6587 ?       ?      0.000000       6.658707  
1 1 1 -14 7   3  o 298.936 7.7249 863465.88  44558.93  883739.62  62993.32  843163.31  63038.40  302.333 10.806 295.291 11.074 7.041229       15.47272  
1 1 1 -14 7   4  o 198.136 5.7632 379396.50  22029.04  390269.69  33836.78  371397.50  29022.05  200.850 8.7444 195.968 7.6834 4.881363       11.64042  
1 1 1 -14 7   5  o 269.122 7.0094 699830.81  36399.08  662567.62  51472.95  737103.19  51479.20  261.749 10.202 276.120 9.6688 -14.37088      14.05605  
1 1 1 -14 7   6  o 233.699 8.7400 528105.31  39376.11  0.0000     0.0000    528105.31  39376.11  ?       ?      233.699 8.7400 0.000000       8.740012  
1 1 1 -14 7   7  o 152.407 4.3125 224468.09  12680.21  223692.91  17924.29  225244.70  17940.78  152.081 6.1154 152.609 6.0997 -0.5280914     8.637353  
1 1 1 -14 7   8  o 100.924 3.2440 98455.77   6314.48   105113.30  8924.59   91782.00   8935.46   104.240 4.4435 97.378  4.7659 6.862427       6.516025  
1 1 1 -14 7   9  o 148.983 4.2351 214498.09  12172.85  221614.41  17220.67  207391.20  17209.36  151.380 5.9018 146.426 6.0991 4.954025       8.487082  
1 1 1 -14 7   10 o 138.612 4.0099 185680.41  10722.69  190464.09  15177.33  180913.30  15151.04  140.333 5.6115 136.758 5.7495 3.575241       8.034072  
1 1 1 -14 7   11 o 314.529 11.466 956530.00  69533.43  956530.00  69533.43  0.0000     0.0000    314.529 11.466 ?       ?      0.000000       11.46649  
1 1 1 -14 7   12 o 283.896 7.3539 778768.50  40284.76  778768.50  40284.76  0.0000     0.0000    283.896 7.3539 ?       ?      0.000000       7.353908  
1 1 1 -14 7   13 o 225.736 5.9839 492384.69  26063.53  492384.69  26063.53  0.0000     0.0000    225.736 5.9839 ?       ?      0.000000       5.983934  
1 1 1 -14 7   14 o 88.480  3.0087 75682.03   5133.63   75682.03   5133.63   0.0000     0.0000    88.480  3.0087 ?       ?      0.000000       3.008721  
1 1 1 -14 7   15 o 57.676  2.5118 32181.80   2791.08   32181.80   2791.08   0.0000     0.0000    57.676  2.5118 ?       ?      0.000000       2.511839  
1 1 1 -14 7   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 7   17 o 47.834  2.3768 22148.33   2188.76   22148.33   2188.76   0.0000     0.0000    47.834  2.3768 ?       ?      0.000000       2.376820  
1 1 1 -14 7   18 o 118.887 3.5876 136605.09  8227.54   136605.09  8227.54   0.0000     0.0000    118.887 3.5876 ?       ?      0.000000       3.587577  
1 1 1 -14 7   19 o 15.732  2.3208 2441.49    683.961   2441.49    683.961   0.0000     0.0000    15.732  2.3208 ?       ?      0.000000       2.320770  
1 1 1 -14 7   20 o 66.350  2.6202 42575.75   3350.81   42575.75   3350.81   0.0000     0.0000    66.350  2.6202 ?       ?      0.000000       2.620185  
1 1 1 -14 7   21 o 124.043 3.6904 148707.00  8830.73   148707.00  8830.73   0.0000     0.0000    124.043 3.6904 ?       ?      0.000000       3.690426  
1 1 1 -14 7   22 o 104.563 3.2954 105678.60  6646.19   105678.60  6646.19   0.0000     0.0000    104.563 3.2954 ?       ?      0.000000       3.295397  
1 1 1 -14 7   23 o 23.584  2.2068 5417.98    993.459   5417.98    993.459   0.0000     0.0000    23.584  2.2068 ?       ?      0.000000       2.206823  
1 1 1 -14 7   24 o 41.803  2.2876 16924.43   1839.78   16924.43   1839.78   0.0000     0.0000    41.803  2.2876 ?       ?      0.000000       2.287637  
1 1 1 -14 7   25 o 29.146  2.2206 8250.49    1240.49   8250.49    1240.49   0.0000     0.0000    29.146  2.2206 ?       ?      0.000000       2.220560  
1 1 1 -14 7   26 o 44.941  2.3247 19554.80   2010.76   19554.80   2010.76   0.0000     0.0000    44.941  2.3247 ?       ?      0.000000       2.324681  
1 1 1 -14 7   27 o 92.324  3.0606 82396.18   5449.45   82396.18   5449.45   0.0000     0.0000    92.324  3.0606 ?       ?      0.000000       3.060612  
1 1 1 -14 8   1  o 100.565 3.2453 97756.73   6294.58   87529.02   8893.25   108024.30  8910.55   95.085  4.8592 105.679 4.3755 -10.59454      6.538850  
1 1 1 -14 8   2  o 184.713 5.0385 329697.69  17956.48  333333.09  25374.14  326050.81  25414.50  185.662 7.0899 183.616 7.1809 2.045807       10.09116  
1 1 1 -14 8   3  f 80.313  2.8694 62362.94   4443.39   61849.36   6267.29   62882.00   6300.63   79.929  4.0736 80.596  4.0611 -0.6668396     5.752121  
1 1 1 -14 8   4  o 73.889  2.7642 52792.45   3937.39   52205.94   5558.43   53383.14   5578.25   73.424  3.9344 74.251  3.9039 -0.8271713     5.542496  
1 1 1 -14 8   5  o 74.606  2.7784 53820.11   3996.05   52093.05   5648.66   55550.36   5653.88   73.341  4.0033 75.749  3.8778 -2.408195      5.573534  
1 1 1 -14 8   6  o 190.656 7.3268 351513.41  26926.97  0.0000     0.0000    351513.41  26926.97  ?       ?      190.656 7.3268 0.000000       7.326830  
1 1 1 -14 8   7  o 136.462 3.9700 179965.41  10451.21  191250.00  14781.16  168683.70  14779.33  140.629 5.4529 132.043 5.8100 8.585495       7.968049  
1 1 1 -14 8   8  o 87.743  2.9997 74427.77   5075.61   78355.63   7175.75   70494.98   7180.25   89.986  4.1403 85.332  4.3717 4.654594       6.021080  
1 1 1 -14 8   9  o 92.948  3.0909 83513.32   5540.46   78552.02   7838.07   88467.84   7832.71   90.081  4.5200 95.623  4.2521 -5.542435      6.205704  
1 1 1 -14 8   10 o 93.374  3.0977 84281.02   5578.23   81136.87   7901.30   87405.36   7876.37   91.557  4.4823 95.044  4.3023 -3.487442      6.212945  
1 1 1 -14 8   11 o 236.266 6.2244 539391.81  28376.15  573109.31  40146.37  505729.50  40113.54  243.473 8.5515 228.673 9.1015 14.79985       12.48860  
1 1 1 -14 8   12 o 187.830 5.1138 340917.81  18532.56  340917.81  18532.56  0.0000     0.0000    187.830 5.1138 ?       ?      0.000000       5.113826  
1 1 1 -14 8   13 o 124.588 3.7250 150017.80  8952.48   150017.80  8952.48   0.0000     0.0000    124.588 3.7250 ?       ?      0.000000       3.724982  
1 1 1 -14 8   14 o 98.806  3.2031 94368.10   6103.86   94368.10   6103.86   0.0000     0.0000    98.806  3.2031 ?       ?      0.000000       3.203057  
1 1 1 -14 8   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 8   16 o 79.161  2.8394 60587.89   4333.81   60587.89   4333.81   0.0000     0.0000    79.161  2.8394 ?       ?      0.000000       2.839422  
1 1 1 -14 8   17 o 92.012  3.0666 81841.03   5441.58   81841.03   5441.58   0.0000     0.0000    92.012  3.0666 ?       ?      0.000000       3.066607  
1 1 1 -14 8   18 o 46.743  2.3613 21151.81   2124.70   21151.81   2124.70   0.0000     0.0000    46.743  2.3613 ?       ?      0.000000       2.361326  
1 1 1 -14 8   19 o 46.720  2.3569 21130.10   2119.64   21130.10   2119.64   0.0000     0.0000    46.720  2.3569 ?       ?      0.000000       2.356890  
1 1 1 -14 8   20 o 42.981  2.3158 17890.05   1915.14   17890.05   1915.14   0.0000     0.0000    42.981  2.3158 ?       ?      0.000000       2.315795  
1 1 1 -14 8   21 o 41.863  2.3091 16974.20   1859.61   16974.20   1859.61   0.0000     0.0000    41.863  2.3091 ?       ?      0.000000       2.309098  
1 1 1 -14 8   22 o 53.481  2.4330 27676.03   2506.29   27676.03   2506.29   0.0000     0.0000    53.481  2.4330 ?       ?      0.000000       2.432970  
1 1 1 -14 8   23 o 31.662  2.2266 9728.10    1352.78   9728.10    1352.78   0.0000     0.0000    31.662  2.2266 ?       ?      0.000000       2.226555  
1 1 1 -14 8   24 o 70.196  2.6737 47648.94   3617.92   47648.94   3617.92   0.0000     0.0000    70.196  2.6737 ?       ?      0.000000       2.673693  
1 1 1 -14 8   25 o 48.377  2.3644 22652.25   2202.28   22652.25   2202.28   0.0000     0.0000    48.377  2.3644 ?       ?      0.000000       2.364413  
1 1 1 -14 8   26 o 43.577  2.3140 18388.49   1940.44   18388.49   1940.44   0.0000     0.0000    43.577  2.3140 ?       ?      0.000000       2.314023  
1 1 1 -14 9   1  o 133.395 5.9993 172169.41  15415.47  172169.41  15415.47  0.0000     0.0000    133.395 5.9993 ?       ?      0.000000       5.999299  
1 1 1 -14 9   2  o 110.686 3.4448 118414.10  7354.52   129357.10  10394.13  107442.60  10407.62  115.649 4.6635 105.360 5.1304 10.28954       6.933199  
1 1 1 -14 9   3  o 64.188  3.7146 39917.14   4584.98   0.0000     0.0000    39917.14   4584.98   ?       ?      64.188  3.7146 0.000000       3.714613  
1 1 1 -14 9   4  o 235.710 6.2205 536857.88  28291.19  546884.69  39989.61  526810.81  40029.98  237.824 8.7216 233.406 8.8969 4.418198       12.45881  
1 1 1 -14 9   5  o 94.353  3.1260 86056.64   5688.15   88003.21   8037.70   84103.71   8050.83   95.366  4.3759 93.219  4.4852 2.146553       6.266225  
1 1 1 -14 9   6  o 211.382 5.6510 431761.81  23048.05  450610.81  32601.20  412927.41  32588.53  215.881 7.8327 206.632 8.1827 9.249832       11.32729  
1 1 1 -14 9   7  o 195.447 7.4813 369398.69  28185.94  0.0000     0.0000    369398.69  28185.94  ?       ?      195.447 7.4813 0.000000       7.481274  
1 1 1 -14 9   8  o 190.643 5.1725 351206.91  19026.30  351713.59  26910.38  350700.31  26904.13  190.711 7.3202 190.435 7.3292 0.2756653      10.35865  
1 1 1 -14 9   9  o 159.007 4.4574 244327.80  13674.13  242949.50  19345.13  245704.09  19331.17  158.494 6.3329 159.393 6.2924 -0.8990021     8.927489  
1 1 1 -14 9   10 o 125.579 3.8545 152421.30  9336.99   151590.80  13673.90  153146.80  12780.35  125.167 5.6715 125.827 5.2711 -0.6595078     7.742807  
1 1 1 -14 9   11 o 96.295  3.1543 89633.32   5858.05   82165.17   8298.48   97051.50   8270.66   92.126  4.6796 100.162 4.2856 -8.035774      6.345474  
1 1 1 -14 9   12 o 137.615 4.0008 183019.09  10621.23  183019.09  10621.23  0.0000     0.0000    137.615 4.0008 ?       ?      0.000000       4.000750  
1 1 1 -14 9   13 o 148.888 6.0058 214400.91  17233.34  214400.91  17233.34  0.0000     0.0000    148.888 6.0058 ?       ?      0.000000       6.005810  
1 1 1 -14 9   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 9   15 o 52.939  2.4481 27119.27   2496.03   27119.27   2496.03   0.0000     0.0000    52.939  2.4481 ?       ?      0.000000       2.448059  
1 1 1 -14 9   16 o 123.997 3.7015 148597.20  8853.97   148597.20  8853.97   0.0000     0.0000    123.997 3.7015 ?       ?      0.000000       3.701541  
1 1 1 -14 9   17 o 127.256 3.7683 156507.00  9250.59   156507.00  9250.59   0.0000     0.0000    127.256 3.7683 ?       ?      0.000000       3.768266  
1 1 1 -14 9   18 o 60.774  2.5454 35726.46   2980.86   35726.46   2980.86   0.0000     0.0000    60.774  2.5454 ?       ?      0.000000       2.545421  
1 1 1 -14 9   19 o 16.149  2.3261 2570.09    704.546   2570.09    704.546   0.0000     0.0000    16.149  2.3261 ?       ?      0.000000       2.326091  
1 1 1 -14 9   20 o 56.373  2.4767 30745.47   2689.74   30745.47   2689.74   0.0000     0.0000    56.373  2.4767 ?       ?      0.000000       2.476675  
1 1 1 -14 9   21 o 39.911  2.2881 15431.60   1756.19   15431.60   1756.19   0.0000     0.0000    39.911  2.2881 ?       ?      0.000000       2.288093  
1 1 1 -14 9   22 o 45.282  2.3461 19852.84   2044.67   19852.84   2044.67   0.0000     0.0000    45.282  2.3461 ?       ?      0.000000       2.346110  
1 1 1 -14 9   23 o 19.414  2.2234 3687.01    818.572   3687.01    818.572   0.0000     0.0000    19.414  2.2234 ?       ?      0.000000       2.223389  
1 1 1 -14 9   24 o 35.922  2.2405 12508.64   1546.60   12508.64   1546.60   0.0000     0.0000    35.922  2.2405 ?       ?      0.000000       2.240549  
1 1 1 -14 9   25 o 41.368  2.2939 16575.04   1825.39   16575.04   1825.39   0.0000     0.0000    41.368  2.2939 ?       ?      0.000000       2.293870  
1 1 1 -14 9   26 o 30.325  2.2395 8928.13    1302.27   8928.13    1302.27   0.0000     0.0000    30.325  2.2395 ?       ?      0.000000       2.239479  
1 1 1 -14 10  1  o 112.608 3.4879 122561.10  7575.86   128615.90  10724.69  116530.70  10703.11  115.310 4.8267 109.738 5.0640 5.571747       6.995791  
1 1 1 -14 10  2  o 154.638 4.3720 231089.91  13043.47  238648.59  18451.39  223539.59  18441.11  157.092 6.0936 152.022 6.2950 5.070038       8.761157  
1 1 1 -14 10  3  o 149.566 6.0343 216357.70  17393.90  0.0000     0.0000    216357.70  17393.90  ?       ?      149.566 6.0343 0.000000       6.034296  
1 1 1 -14 10  4  o 45.672  2.3678 20195.87   2081.31   18245.02   2935.42   22168.12   2951.48   43.324  3.5392 47.806  3.2156 -4.482273      4.781857  
1 1 1 -14 10  5  o 166.718 4.6338 268595.00  14904.79  272767.81  21063.96  264410.59  21093.18  167.947 6.5067 165.345 6.6191 2.601212       9.281693  
1 1 1 -14 10  6  o 171.503 4.7406 284234.41  15686.35  263469.50  22183.96  304998.91  22183.74  165.036 6.9761 177.607 6.4785 -12.57156      9.520323  
1 1 1 -14 10  7  o 71.411  2.7269 49312.68   3753.73   45295.54   5317.06   53304.30   5300.14   68.371  4.0450 74.206  3.7102 -5.835449      5.488862  
1 1 1 -14 10  8  o 181.781 4.9721 319316.69  17438.49  326031.81  24674.17  312615.09  24649.33  183.619 6.9708 179.790 7.1132 3.828918       9.959462  
1 1 1 -14 10  9  o 40.862  2.3199 16174.32   1823.15   16279.11   2587.40   16071.00   2569.35   40.927  3.3016 40.663  3.3002 0.2640457      4.668200  
1 1 1 -14 10  10 o 70.037  2.6950 47434.92   3638.30   46018.21   5161.02   48834.54   5129.81   68.924  3.8932 71.016  3.7537 -2.091820      5.408035  
1 1 1 -14 10  11 o 48.063  3.4124 22418.63   3146.80   22418.63   3146.80   0.0000     0.0000    48.063  3.4124 ?       ?      0.000000       3.412403  
1 1 1 -14 10  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 10  13 o 193.515 5.2401 361865.41  19565.24  361865.41  19565.24  0.0000     0.0000    193.515 5.2401 ?       ?      0.000000       5.240117  
1 1 1 -14 10  14 o 93.176  3.1009 83925.32   5572.10   83925.32   5572.10   0.0000     0.0000    93.176  3.1009 ?       ?      0.000000       3.100906  
1 1 1 -14 10  15 o 56.676  2.4997 31077.11   2729.22   31077.11   2729.22   0.0000     0.0000    56.676  2.4997 ?       ?      0.000000       2.499656  
1 1 1 -14 10  16 o 85.391  2.9542 70493.08   4864.44   70493.08   4864.44   0.0000     0.0000    85.391  2.9542 ?       ?      0.000000       2.954229  
1 1 1 -14 10  17 o 83.530  2.9193 67455.54   4702.01   67455.54   4702.01   0.0000     0.0000    83.530  2.9193 ?       ?      0.000000       2.919296  
1 1 1 -14 10  18 o 37.107  2.2697 13345.13   1618.69   13345.13   1618.69   0.0000     0.0000    37.107  2.2697 ?       ?      0.000000       2.269692  
1 1 1 -14 10  19 o 15.083  2.3102 2247.65    651.544   2247.65    651.544   0.0000     0.0000    15.083  2.3102 ?       ?      0.000000       2.310220  
1 1 1 -14 10  20 o 67.025  2.6358 43445.05   3405.09   43445.05   3405.09   0.0000     0.0000    67.025  2.6358 ?       ?      0.000000       2.635797  
1 1 1 -14 10  21 o 26.372  2.2077 6762.53    1114.07   6762.53    1114.07   0.0000     0.0000    26.372  2.2077 ?       ?      0.000000       2.207725  
1 1 1 -14 10  22 o 8.1570  2.4091 651.364    405.713   651.364    405.713   0.0000     0.0000    8.1570  2.4091 ?       ?      0.000000       2.409087  
1 1 1 -14 10  23 o 58.128  2.4952 32686.52   2794.54   32686.52   2794.54   0.0000     0.0000    58.128  2.4952 ?       ?      0.000000       2.495218  
1 1 1 -14 10  24 o 52.074  2.4260 26240.74   2432.98   26240.74   2432.98   0.0000     0.0000    52.074  2.4260 ?       ?      0.000000       2.425975  
1 1 1 -14 10  25 o 18.583  2.3000 3385.41    807.803   3385.41    807.803   0.0000     0.0000    18.583  2.3000 ?       ?      0.000000       2.300016  
1 1 1 -14 11  1  o 174.632 4.8166 294698.09  16228.65  300367.50  22961.25  289039.00  22940.32  176.241 6.7587 172.876 6.8850 3.365417       9.647988  
1 1 1 -14 11  2  o 100.845 3.2499 98301.48   6321.02   103563.10  8980.55   93135.52   8898.54   103.465 4.5053 98.097  4.7109 5.367050       6.518454  
1 1 1 -14 11  3  o 172.077 6.7400 286358.19  22354.90  0.0000     0.0000    286358.19  22354.90  ?       ?      172.077 6.7400 0.000000       6.740029  
1 1 1 -14 11  4  o 45.665  3.3788 20245.62   2958.63   0.0000     0.0000    20245.62   2958.63   ?       ?      45.665  3.3788 0.000000       3.378848  
1 1 1 -14 11  5  o 79.444  2.8584 61021.05   4378.21   58495.46   6180.53   63565.01   6202.98   77.723  4.1325 81.038  3.9757 -3.314964      5.734411  
1 1 1 -14 11  6  o 67.624  2.6653 44225.70   3473.99   45797.64   4908.31   42647.79   4917.63   68.769  3.7096 66.346  3.8546 2.422409       5.349678  
1 1 1 -14 11  7  o 192.836 5.2244 359330.41  19438.21  349210.91  27496.44  369440.09  27483.13  190.023 7.5075 195.465 7.2934 -5.442841      10.46692  
1 1 1 -14 11  8  f 40.120  2.3193 15594.65   1789.38   13153.97   2536.63   18012.13   2524.55   36.730  3.6232 43.082  3.0541 -6.351418      4.738665  
1 1 1 -14 11  9  o 140.190 4.0563 189931.09  10970.24  178174.70  15531.87  201634.30  15496.71  135.709 5.9407 144.398 5.5676 -8.688873      8.141869  
1 1 1 -14 11  10 o 129.420 5.8291 162062.20  14531.57  162062.20  14531.57  0.0000     0.0000    129.420 5.8291 ?       ?      0.000000       5.829051  
1 1 1 -14 11  11 o 161.343 6.3789 251755.20  19836.73  0.0000     0.0000    251755.20  19836.73  ?       ?      161.343 6.3789 0.000000       6.378916  
1 1 1 -14 11  12 o 137.740 4.0029 183353.70  10636.70  183353.70  10636.70  0.0000     0.0000    137.740 4.0029 ?       ?      0.000000       4.002916  
1 1 1 -14 11  13 o 223.549 5.9365 482892.00  25606.30  482892.00  25606.30  0.0000     0.0000    223.549 5.9365 ?       ?      0.000000       5.936489  
1 1 1 -14 11  14 o 112.016 3.4647 121275.60  7486.01   121275.60  7486.01   0.0000     0.0000    112.016 3.4647 ?       ?      0.000000       3.464684  
1 1 1 -14 11  15 o 68.108  2.6666 44859.58   3500.66   44859.58   3500.66   0.0000     0.0000    68.108  2.6666 ?       ?      0.000000       2.666644  
1 1 1 -14 11  16 o 130.441 3.8408 164438.50  9664.83   164438.50  9664.83   0.0000     0.0000    130.441 3.8408 ?       ?      0.000000       3.840821  
1 1 1 -14 11  17 o 38.332  2.2862 14238.17   1684.68   14238.17   1684.68   0.0000     0.0000    38.332  2.2862 ?       ?      0.000000       2.286167  
1 1 1 -14 11  18 o 59.439  2.5302 34176.25   2897.69   34176.25   2897.69   0.0000     0.0000    59.439  2.5302 ?       ?      0.000000       2.530157  
1 1 1 -14 11  19 o 100.667 3.2335 97954.37   6278.12   97954.37   6278.12   0.0000     0.0000    100.667 3.2335 ?       ?      0.000000       3.233520  
1 1 1 -14 11  20 o 106.044 3.3346 108692.50  6820.57   108692.50  6820.57   0.0000     0.0000    106.044 3.3346 ?       ?      0.000000       3.334615  
1 1 1 -14 11  21 o 89.764  3.0244 77893.14   5235.45   77893.14   5235.45   0.0000     0.0000    89.764  3.0244 ?       ?      0.000000       3.024419  
1 1 1 -14 11  22 o 27.286  2.2023 7235.96    1150.63   7235.96    1150.63   0.0000     0.0000    27.286  2.2023 ?       ?      0.000000       2.202261  
1 1 1 -14 11  23 o 16.717  2.3733 2752.60    744.704   2752.60    744.704   0.0000     0.0000    16.717  2.3733 ?       ?      0.000000       2.373315  
1 1 1 -14 11  24 o 53.114  2.4357 27298.24   2491.81   27298.24   2491.81   0.0000     0.0000    53.114  2.4357 ?       ?      0.000000       2.435746  
1 1 1 -14 12  1  o 190.080 5.1653 349135.31  18943.64  362972.09  26790.65  335299.09  26790.06  193.749 7.1724 186.195 7.4655 7.554153       10.35262  
1 1 1 -14 12  2  o 182.441 4.9949 321638.69  17581.94  331517.69  24874.77  311775.91  24854.48  185.160 6.9688 179.545 7.1825 5.614212       10.00766  
1 1 1 -14 12  3  o 108.545 3.4122 113881.10  7143.87   110518.30  10117.72  117224.40  10088.25  106.871 4.9154 110.079 4.7567 -3.208267      6.840152  
1 1 1 -14 12  4  o 110.142 3.4400 117253.30  7308.08   117578.00  10345.61  116930.00  10324.81  110.240 4.8715 109.935 4.8753 0.3049545      6.891982  
1 1 1 -14 12  5  f 48.672  2.4126 22931.44   2260.70   23792.79   3198.16   22071.23   3196.06   49.525  3.3638 47.681  3.4951 1.843384       4.850899  
1 1 1 -14 12  6  o 112.684 3.4820 122726.50  7568.22   118948.90  10697.18  126512.50  10708.99  110.876 5.0087 114.360 4.8600 -3.484192      6.979004  
1 1 1 -14 12  7  o 85.750  2.9674 71086.88   4906.60   62489.68   6938.41   79686.92   6939.56   80.321  4.4909 90.757  3.9689 -10.43620      5.993414  
1 1 1 -14 12  8  o 161.098 6.3892 250994.80  19838.34  250994.80  19838.34  0.0000     0.0000    161.098 6.3892 ?       ?      0.000000       6.389201  
1 1 1 -14 12  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 12  10 o 92.288  3.0843 82333.43   5489.36   84874.50   7794.90   79833.36   7731.73   93.654  4.3214 90.819  4.4216 2.834808       6.182628  
1 1 1 -14 12  11 o 53.411  2.4651 27604.53   2535.84   24381.36   3609.77   30744.93   3563.13   50.109  3.7576 56.331  3.2896 -6.222519      4.994142  
1 1 1 -14 12  12 o 170.550 4.7262 281083.69  15551.59  281083.69  15551.59  0.0000     0.0000    170.550 4.7262 ?       ?      0.000000       4.726208  
1 1 1 -14 12  13 o 120.960 3.6552 141410.09  8528.83   141410.09  8528.83   0.0000     0.0000    120.960 3.6552 ?       ?      0.000000       3.655241  
1 1 1 -14 12  14 o 71.052  2.7182 48818.67   3722.96   48818.67   3722.96   0.0000     0.0000    71.052  2.7182 ?       ?      0.000000       2.718223  
1 1 1 -14 12  15 o 36.830  2.2807 13148.06   1614.22   13148.06   1614.22   0.0000     0.0000    36.830  2.2807 ?       ?      0.000000       2.280704  
1 1 1 -14 12  16 o 63.417  2.5948 38898.44   3171.11   38898.44   3171.11   0.0000     0.0000    63.417  2.5948 ?       ?      0.000000       2.594761  
1 1 1 -14 12  17 o 46.323  2.3702 20774.71   2113.32   20774.71   2113.32   0.0000     0.0000    46.323  2.3702 ?       ?      0.000000       2.370186  
1 1 1 -14 12  18 o 74.116  2.7570 53116.15   3939.34   53116.15   3939.34   0.0000     0.0000    74.116  2.7570 ?       ?      0.000000       2.757011  
1 1 1 -14 12  19 o 38.784  2.2838 14575.12   1702.97   14575.12   1702.97   0.0000     0.0000    38.784  2.2838 ?       ?      0.000000       2.283753  
1 1 1 -14 12  20 o 21.744  2.2321 4613.71    924.034   4613.71    924.034   0.0000     0.0000    21.744  2.2321 ?       ?      0.000000       2.232091  
1 1 1 -14 12  21 f 125.618 3.7336 152506.00  9047.50   152506.00  9047.50   0.0000     0.0000    125.618 3.7336 ?       ?      0.000000       3.733613  
1 1 1 -14 12  22 o 84.361  2.9272 68803.17   4761.73   68803.17   4761.73   0.0000     0.0000    84.361  2.9272 ?       ?      0.000000       2.927187  
1 1 1 -14 12  23 o 82.415  2.8885 65666.13   4590.28   65666.13   4590.28   0.0000     0.0000    82.415  2.8885 ?       ?      0.000000       2.888534  
1 1 1 -14 13  1  o 71.959  2.5419 50062.72   3526.94   52020.20   5386.53   48593.69   4666.33   73.299  3.8184 70.857  3.4201 2.441620       5.126169  
1 1 1 -14 13  2  o 128.739 3.8191 160178.70  9484.62   167136.00  13410.65  153215.91  13415.90  131.457 5.2933 125.844 5.5338 5.612892       7.657773  
1 1 1 -14 13  3  o 164.258 4.5876 260730.80  14538.38  272864.00  20573.33  248628.20  20547.45  167.982 6.3532 160.325 6.6507 7.656784       9.197611  
1 1 1 -14 13  4  o 82.159  2.9233 65261.22   4630.90   62112.25   6565.21   68379.45   6533.08   80.089  4.2600 84.055  4.0364 -3.965393      5.868581  
1 1 1 -14 13  5  o 110.942 3.4575 118962.50  7398.65   123929.30  10479.13  114025.70  10447.49  113.187 4.8049 108.553 4.9970 4.633896       6.932333  
1 1 1 -14 13  6  o 36.336  2.3068 12800.34   1610.35   12179.35   2269.54   13429.98   2285.30   35.355  3.3644 37.155  3.2166 -1.799622      4.654645  
1 1 1 -14 13  7  o 32.855  3.2633 10525.76   2043.17   10525.76   2043.17   0.0000     0.0000    32.855  3.2633 ?       ?      0.000000       3.263269  
1 1 1 -14 13  8  o 205.896 7.8239 409943.59  31053.42  0.0000     0.0000    409943.59  31053.42  ?       ?      205.896 7.8239 0.000000       7.823873  
1 1 1 -14 13  9  o 32.667  2.2711 10354.09   1423.87   10013.13   2021.10   10690.08   2006.30   32.031  3.3151 33.121  3.1755 -1.089962      4.590622  
1 1 1 -14 13  10 o 175.841 4.8309 298790.81  16389.43  313542.81  23211.15  284122.41  23145.31  180.073 6.6861 171.392 7.0074 8.681473       9.685460  
1 1 1 -14 13  11 o 69.909  2.6945 47261.46   3630.93   53655.68   5166.79   41022.68   5103.61   74.456  3.6040 65.052  4.0831 9.404373       5.446104  
1 1 1 -14 13  12 o 68.444  2.6965 45304.78   3557.27   45304.78   3557.27   0.0000     0.0000    68.444  2.6965 ?       ?      0.000000       2.696516  
1 1 1 -14 13  13 o 87.905  3.0200 74703.77   5119.18   74703.77   5119.18   0.0000     0.0000    87.905  3.0200 ?       ?      0.000000       3.019955  
1 1 1 -14 13  14 o 59.181  2.5461 33882.43   2903.22   33882.43   2903.22   0.0000     0.0000    59.181  2.5461 ?       ?      0.000000       2.546133  
1 1 1 -14 13  15 o 84.382  2.9413 68836.96   4785.81   68836.96   4785.81   0.0000     0.0000    84.382  2.9413 ?       ?      0.000000       2.941324  
1 1 1 -14 13  16 o 78.739  2.8437 59943.47   4317.05   59943.47   4317.05   0.0000     0.0000    78.739  2.8437 ?       ?      0.000000       2.843698  
1 1 1 -14 13  17 o 65.117  2.6180 41010.17   3285.57   41010.17   3285.57   0.0000     0.0000    65.117  2.6180 ?       ?      0.000000       2.618018  
1 1 1 -14 13  18 o 13.535  2.3451 1820.01    590.782   1820.01    590.782   0.0000     0.0000    13.535  2.3451 ?       ?      0.000000       2.345074  
1 1 1 -14 13  19 o 78.117  2.8234 59000.22   4252.33   59000.22   4252.33   0.0000     0.0000    78.117  2.8234 ?       ?      0.000000       2.823375  
1 1 1 -14 13  20 o 49.403  2.3938 23622.15   2277.04   23622.15   2277.04   0.0000     0.0000    49.403  2.3938 ?       ?      0.000000       2.393783  
1 1 1 -14 13  21 o 78.270  2.8173 59230.82   4251.54   59230.82   4251.54   0.0000     0.0000    78.270  2.8173 ?       ?      0.000000       2.817296  
1 1 1 -14 13  22 o 96.501  3.1481 90017.97   5859.16   90017.97   5859.16   0.0000     0.0000    96.501  3.1481 ?       ?      0.000000       3.148137  
1 1 1 -14 13  23 o 48.996  2.3881 23235.34   2252.87   23235.34   2252.87   0.0000     0.0000    48.996  2.3881 ?       ?      0.000000       2.388130  
1 1 1 -14 14  1  o 150.848 4.2872 219902.70  12476.74  220793.80  17632.35  219009.00  17657.22  151.093 6.0550 150.479 6.0886 0.6142578      8.586842  
1 1 1 -14 14  2  o 183.081 5.0086 323899.41  17692.32  332767.41  25005.36  315009.69  25036.11  185.508 6.9923 180.475 7.1977 5.032867       10.03487  
1 1 1 -14 14  3  o 98.231  3.2101 93274.54   6081.59   90532.24   8597.94   96020.34   8603.40   96.718  4.6165 99.619  4.4835 -2.900978      6.435325  
1 1 1 -14 14  4  o 95.543  3.1193 88239.16   5747.86   85626.22   8023.71   90993.49   8237.94   94.064  4.4294 96.974  4.4103 -2.910484      6.250640  
1 1 1 -14 14  5  o 161.847 6.4357 253334.41  20075.32  253334.41  20075.32  0.0000     0.0000    161.847 6.4357 ?       ?      0.000000       6.435694  
1 1 1 -14 14  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 14  7  o 77.748  2.8428 58446.65   4261.20   58103.16   6044.83   58785.95   6007.82   77.465  4.0547 77.923  4.0057 -0.4576111     5.699734  
1 1 1 -14 14  8  o 83.668  2.9409 67678.83   4744.58   64365.50   6720.19   70971.84   6699.57   81.532  4.2830 85.636  4.0626 -4.103699      5.903286  
1 1 1 -14 14  9  o 40.409  2.3234 15819.75   1805.53   18582.26   2563.50   13100.38   2543.41   43.762  3.0524 36.653  3.6413 7.108837       4.751410  
1 1 1 -14 14  10 o 32.257  2.2526 10096.39   1394.44   12868.75   1986.62   7403.94    1957.78   36.395  2.8492 27.430  3.7975 8.964911       4.747522  
1 1 1 -14 14  11 o 70.851  2.7126 48543.27   3704.75   46093.73   5260.18   50954.31   5218.69   68.977  3.9655 72.546  3.7375 -3.569214      5.449260  
1 1 1 -14 14  12 o 20.035  2.2966 3926.77    872.556   3926.77    872.556   0.0000     0.0000    20.035  2.2966 ?       ?      0.000000       2.296642  
1 1 1 -14 14  13 o 49.804  2.4370 24008.52   2336.79   24008.52   2336.79   0.0000     0.0000    49.804  2.4370 ?       ?      0.000000       2.436952  
1 1 1 -14 14  14 o 75.184  2.7928 54657.20   4047.97   54657.20   4047.97   0.0000     0.0000    75.184  2.7928 ?       ?      0.000000       2.792794  
1 1 1 -14 14  15 o 30.823  2.2698 9223.85    1341.64   9223.85    1341.64   0.0000     0.0000    30.823  2.2698 ?       ?      0.000000       2.269773  
1 1 1 -14 14  16 o 61.143  2.5727 36162.29   3031.08   36162.29   3031.08   0.0000     0.0000    61.143  2.5727 ?       ?      0.000000       2.572736  
1 1 1 -14 14  17 o 63.397  2.5999 38874.40   3176.36   38874.40   3176.36   0.0000     0.0000    63.397  2.5999 ?       ?      0.000000       2.599894  
1 1 1 -14 14  18 o 78.159  2.8288 59064.98   4262.77   59064.98   4262.77   0.0000     0.0000    78.159  2.8288 ?       ?      0.000000       2.828770  
1 1 1 -14 14  19 o 41.974  2.3272 17064.34   1879.08   17064.34   1879.08   0.0000     0.0000    41.974  2.3272 ?       ?      0.000000       2.327241  
1 1 1 -14 14  20 o 30.259  2.2424 8889.92    1301.11   8889.92    1301.11   0.0000     0.0000    30.259  2.2424 ?       ?      0.000000       2.242443  
1 1 1 -14 14  21 o 77.901  2.8130 58674.30   4225.05   58674.30   4225.05   0.0000     0.0000    77.901  2.8130 ?       ?      0.000000       2.813035  
1 1 1 -14 14  22 o 105.868 3.3258 108333.10  6791.34   108333.10  6791.34   0.0000     0.0000    105.868 3.3258 ?       ?      0.000000       3.325817  
1 1 1 -14 15  1  o 10.362  2.2074 1076.62    428.217   998.997    538.469   1210.17    706.298   10.009  2.7167 11.064  3.1529 -1.054710      4.161906  
1 1 1 -14 15  2  o 68.992  2.6982 46032.37   3588.13   47406.16   5059.85   44642.68   5089.04   69.967  3.7585 67.883  3.8983 2.083870       5.415075  
1 1 1 -14 15  3  o 97.604  3.1985 92088.30   6020.77   86887.80   8496.78   97332.82   8532.65   94.745  4.6580 100.302 4.4158 -5.557152      6.418466  
1 1 1 -14 15  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 15  5  o 227.832 8.5576 501927.31  37585.90  0.0000     0.0000    501927.31  37585.90  ?       ?      227.832 8.5576 0.000000       8.557630  
1 1 1 -14 15  6  f 46.851  2.4287 21252.56   2189.97   17556.10   3100.00   24935.17   3094.19   42.468  3.8206 50.717  3.1750 -8.249214      4.967657  
1 1 1 -14 15  7  o 215.951 5.7631 450627.41  24013.15  460058.50  34003.07  441244.19  33916.54  218.126 8.0860 213.608 8.2372 4.518799       11.54272  
1 1 1 -14 15  8  o 78.315  2.8594 59301.21   4317.40   54042.46   6133.30   64466.45   6078.52   74.689  4.2699 81.617  3.8675 -6.927452      5.761021  
1 1 1 -14 15  9  o 69.212  2.6950 46325.40   3595.39   52376.98   5112.83   40405.45   5056.92   73.561  3.6100 64.559  4.0768 9.002205       5.445464  
1 1 1 -14 15  10 o 99.064  3.2089 94861.03   6130.98   100405.90  8707.99   89410.59   8633.51   101.875 4.4367 96.113  4.6652 5.761848       6.438082  
1 1 1 -14 15  11 o 81.320  2.8803 63935.00   4516.32   71262.30   6417.54   56745.38   6356.97   85.820  3.8822 76.538  4.3183 9.281868       5.806811  
1 1 1 -14 15  12 o 88.842  3.0385 76304.09   5205.54   76304.09   5205.54   0.0000     0.0000    88.842  3.0385 ?       ?      0.000000       3.038476  
1 1 1 -14 15  13 o 73.341  2.7687 52013.35   3914.54   52013.35   3914.54   0.0000     0.0000    73.341  2.7687 ?       ?      0.000000       2.768747  
1 1 1 -14 15  14 o 42.458  2.3461 17459.65   1916.21   17459.65   1916.21   0.0000     0.0000    42.458  2.3461 ?       ?      0.000000       2.346112  
1 1 1 -14 15  15 o 31.567  2.2610 9671.42    1369.26   9671.42    1369.26   0.0000     0.0000    31.567  2.2610 ?       ?      0.000000       2.261036  
1 1 1 -14 15  16 o 115.233 3.5324 128340.40  7851.61   128340.40  7851.61   0.0000     0.0000    115.233 3.5324 ?       ?      0.000000       3.532355  
1 1 1 -14 15  17 o 38.634  2.2977 14463.15   1706.54   14463.15   1706.54   0.0000     0.0000    38.634  2.2977 ?       ?      0.000000       2.297672  
1 1 1 -14 15  18 o 9.2492  2.6088 847.571    486.076   847.571    486.076   0.0000     0.0000    9.2492  2.6088 ?       ?      0.000000       2.608841  
1 1 1 -14 15  19 o 28.552  2.2748 7921.65    1243.94   7921.65    1243.94   0.0000     0.0000    28.552  2.2748 ?       ?      0.000000       2.274787  
1 1 1 -14 15  20 o 20.979  2.2857 4300.33    911.087   4300.33    911.087   0.0000     0.0000    20.979  2.2857 ?       ?      0.000000       2.285666  
1 1 1 -14 15  21 o 85.349  2.9500 70423.39   4855.05   70423.39   4855.05   0.0000     0.0000    85.349  2.9500 ?       ?      0.000000       2.949973  
1 1 1 -14 16  1  o 132.517 3.8963 169714.50  9960.50   172111.70  14070.19  167306.30  14102.41  133.395 5.4734 131.513 5.5652 1.882431       7.805687  
1 1 1 -14 16  2  o 90.954  4.3527 80063.47   7623.44   80063.47   7623.44   0.0000     0.0000    90.954  4.3527 ?       ?      0.000000       4.352746  
1 1 1 -14 16  3  o 115.652 5.0429 129398.20  11236.20  0.0000     0.0000    129398.20  11236.20  ?       ?      115.652 5.0429 0.000000       5.042933  
1 1 1 -14 16  4  o 120.363 3.6477 140018.70  8469.23   139106.41  11965.16  140934.70  11989.49  119.914 5.1790 120.702 5.1554 -0.7879333     7.307507  
1 1 1 -14 16  5  o 143.678 4.1378 199497.91  11469.40  202123.09  16215.51  196869.70  16224.86  144.563 5.8201 142.665 5.9016 1.897491       8.288737  
1 1 1 -14 16  6  o 21.988  2.3179 4720.19    969.477   5817.71    1353.09   3562.42    1389.74   24.370  2.9340 18.856  3.9435 5.514086       4.915195  
1 1 1 -14 16  7  o 165.856 4.6235 265827.69  14794.91  266519.69  20957.30  265140.09  20889.19  166.007 6.5499 165.577 6.5456 0.4307251      9.259891  
1 1 1 -14 16  8  o 75.322  2.8083 54859.51   4077.95   52296.83   5801.84   57361.70   5732.97   73.479  4.1049 76.977  3.8688 -3.498764      5.640771  
1 1 1 -14 16  9  o 68.091  2.6838 44839.11   3522.20   50195.75   5020.40   39646.85   4942.77   72.009  3.6218 63.951  4.0225 8.057747       5.412760  
1 1 1 -14 16  10 o 73.613  2.7621 52397.98   3919.72   59298.70   5597.45   45757.90   5490.72   78.277  3.7133 68.713  4.1572 9.563934       5.574129  
1 1 1 -14 16  11 o 12.924  2.4162 1665.53    580.917   935.614    833.217   2355.92    810.340   10.281  3.5036 15.377  2.8332 -5.095713      4.505787  
1 1 1 -14 16  12 o 112.640 3.4984 122632.50  7600.90   122632.50  7600.90   0.0000     0.0000    112.640 3.4984 ?       ?      0.000000       3.498390  
1 1 1 -14 16  13 o 45.160  2.3872 19747.85   2074.59   19747.85   2074.59   0.0000     0.0000    45.160  2.3872 ?       ?      0.000000       2.387223  
1 1 1 -14 16  14 o 121.967 3.6730 143773.80  8641.61   143773.80  8641.61   0.0000     0.0000    121.967 3.6730 ?       ?      0.000000       3.672965  
1 1 1 -14 16  15 o 52.286  2.4532 26456.45   2470.26   26456.45   2470.26   0.0000     0.0000    52.286  2.4532 ?       ?      0.000000       2.453222  
1 1 1 -14 16  16 o 60.820  2.5638 35781.70   3004.53   35781.70   3004.53   0.0000     0.0000    60.820  2.5638 ?       ?      0.000000       2.563762  
1 1 1 -14 16  17 o 49.245  2.4136 23472.59   2288.41   23472.59   2288.41   0.0000     0.0000    49.245  2.4136 ?       ?      0.000000       2.413618  
1 1 1 -14 16  18 o 59.094  2.5392 33782.39   2891.02   33782.39   2891.02   0.0000     0.0000    59.094  2.5392 ?       ?      0.000000       2.539167  
1 1 1 -14 16  19 o 53.932  2.4681 28144.55   2563.77   28144.55   2563.77   0.0000     0.0000    53.932  2.4681 ?       ?      0.000000       2.468076  
1 1 1 -14 16  20 o 23.378  2.2376 5325.67    997.929   5325.67    997.929   0.0000     0.0000    23.378  2.2376 ?       ?      0.000000       2.237640  
1 1 1 -14 17  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -14 17  2  o 37.696  2.3509 13774.62   1702.93   13084.99   2387.80   14488.47   2429.35   36.653  3.4125 38.596  3.2906 -1.942417      4.740630  
1 1 1 -14 17  3  o 154.788 4.3795 231538.41  13078.43  228301.70  18475.86  234789.00  18515.60  153.637 6.2400 155.811 6.1655 -2.174072      8.772141  
1 1 1 -14 17  4  o 115.624 3.5505 129213.70  7918.81   114694.50  11183.69  143812.20  11214.15  108.855 5.3362 121.946 4.7710 -13.09010      7.158023  
1 1 1 -14 17  5  f 67.641  2.6827 44248.71   3497.40   41034.62   4935.41   47490.75   4956.81   65.070  3.9460 70.034  3.6778 -4.964020      5.394220  
1 1 1 -14 17  6  o 70.979  2.7335 48719.30   3739.99   50855.65   5288.85   46582.48   5289.43   72.473  3.7920 69.343  3.9664 3.130051       5.487377  
1 1 1 -14 17  7  o 68.876  2.6971 45878.15   3580.59   50329.20   5072.81   41458.89   5054.67   72.103  3.6550 65.402  4.0214 6.701157       5.434210  
1 1 1 -14 17  8  o 92.085  3.0915 81971.84   5490.00   85935.05   7789.57   78060.17   7738.76   94.240  4.2913 89.800  4.4765 4.440125       6.201147  
1 1 1 -14 17  9  o 34.648  2.2840 11641.98   1519.71   11088.01   2171.99   12173.30   2127.11   33.717  3.3812 35.366  3.1472 -1.649048      4.619221  
1 1 1 -14 17  10 o 20.538  2.2480 4121.80    877.080   5771.53    1264.25   2591.04    1217.81   24.294  2.7426 16.063  3.9530 8.230577       4.811205  
1 1 1 -14 17  11 o 104.048 4.7337 104751.80  9486.78   104751.80  9486.78   0.0000     0.0000    104.048 4.7337 ?       ?      0.000000       4.733653  
1 1 1 -14 17  12 o 56.955  2.5489 31386.00   2796.55   31386.00   2796.55   0.0000     0.0000    56.955  2.5489 ?       ?      0.000000       2.548948  
1 1 1 -14 17  13 o 67.921  2.6959 44615.65   3529.12   44615.65   3529.12   0.0000     0.0000    67.921  2.6959 ?       ?      0.000000       2.695863  
1 1 1 -14 17  14 o 103.981 3.3232 104507.60  6664.65   104507.60  6664.65   0.0000     0.0000    103.981 3.3232 ?       ?      0.000000       3.323178  
1 1 1 -14 17  15 o 20.646  2.3499 4169.22    920.290   4169.22    920.290   0.0000     0.0000    20.646  2.3499 ?       ?      0.000000       2.349913  
1 1 1 -14 17  16 o 40.040  2.3346 15532.96   1797.37   15532.96   1797.37   0.0000     0.0000    40.040  2.3346 ?       ?      0.000000       2.334561  
1 1 1 -14 17  17 o 57.969  2.5253 32510.00   2820.28   32510.00   2820.28   0.0000     0.0000    57.969  2.5253 ?       ?      0.000000       2.525280  
1 1 1 -14 17  18 o 78.634  2.8406 59783.79   4306.52   59783.79   4306.52   0.0000     0.0000    78.634  2.8406 ?       ?      0.000000       2.840552  
1 1 1 -14 17  19 o 19.992  2.2512 3908.13    854.058   3908.13    854.058   0.0000     0.0000    19.992  2.2512 ?       ?      0.000000       2.251212  
1 1 1 -14 18  1  o 120.385 3.6467 140068.59  8468.43   135028.80  11949.76  145153.30  12002.76  118.137 5.2509 122.501 5.0846 -4.364403      7.309227  
1 1 1 -14 18  2  o 165.273 4.6096 263962.69  14698.37  257488.59  20754.15  270477.50  20819.26  163.164 6.6001 167.241 6.4582 -4.076828      9.234123  
1 1 1 -14 18  3  o 98.759  3.2236 94279.85   6139.98   89438.20   8661.02   99171.55   8705.65   96.128  4.6795 101.245 4.4634 -5.117126      6.466821  
1 1 1 -14 18  4  o 171.490 4.7486 284190.31  15711.40  276483.19  22202.24  291921.00  22236.36  169.076 6.8136 173.747 6.6392 -4.670380      9.513373  
1 1 1 -14 18  5  o 88.082  3.0284 75004.25   5143.86   77058.45   7265.79   72940.15   7283.29   89.233  4.2283 86.803  4.3587 2.429153       6.072605  
1 1 1 -14 18  6  o 75.386  2.8067 54951.44   4078.96   55027.65   5772.34   54875.43   5764.71   75.385  3.9790 75.281  3.9793 0.1046448      5.627404  
1 1 1 -14 18  7  o 16.489  2.3296 2677.62    721.199   3565.59    1020.45   1791.44    1019.41   19.003  2.8699 13.440  3.7735 5.562597       4.740891  
1 1 1 -14 18  8  o 68.395  2.6869 45239.87   3542.16   46278.51   5021.66   44211.33   4997.15   69.126  3.7760 67.556  3.8462 1.570183       5.389877  
1 1 1 -14 18  9  o 92.172  3.0859 82127.16   5485.36   86732.30   7786.53   77590.13   7728.75   94.678  4.2696 89.528  4.4844 5.149994       6.191857  
1 1 1 -14 18  10 o 35.046  2.2847 11909.96   1537.89   10442.42   2200.06   13312.25   2150.60   32.694  3.5409 37.006  3.0359 -4.311707      4.664232  
1 1 1 -14 18  11 o 99.245  3.2425 95209.63   6206.25   95209.63   6206.25   0.0000     0.0000    99.245  3.2425 ?       ?      0.000000       3.242458  
1 1 1 -14 18  12 o 22.005  2.2902 4726.35    959.031   4726.35    959.031   0.0000     0.0000    22.005  2.2902 ?       ?      0.000000       2.290198  
1 1 1 -14 18  13 o 14.740  2.4330 2153.48    668.410   2153.48    668.410   0.0000     0.0000    14.740  2.4330 ?       ?      0.000000       2.432986  
1 1 1 -14 18  14 o 90.146  3.0697 78559.16   5336.35   78559.16   5336.35   0.0000     0.0000    90.146  3.0697 ?       ?      0.000000       3.069743  
1 1 1 -14 18  15 o 43.110  2.3722 17999.86   1967.35   17999.86   1967.35   0.0000     0.0000    43.110  2.3722 ?       ?      0.000000       2.372196  
1 1 1 -14 18  16 o 40.911  2.3497 16214.40   1848.61   16214.40   1848.61   0.0000     0.0000    40.911  2.3497 ?       ?      0.000000       2.349693  
1 1 1 -14 18  17 o 75.784  2.8097 55533.08   4105.07   55533.08   4105.07   0.0000     0.0000    75.784  2.8097 ?       ?      0.000000       2.809737  
1 1 1 -14 18  18 o 38.482  2.3086 14350.60   1707.75   14350.60   1707.75   0.0000     0.0000    38.482  2.3086 ?       ?      0.000000       2.308560  
1 1 1 -14 19  1  o 54.943  2.5153 29209.84   2661.84   28589.20   3743.27   29844.71   3785.91   54.294  3.5901 55.481  3.5521 -1.186928      5.050383  
1 1 1 -14 19  2  o 157.299 4.4343 239108.30  13456.80  230959.09  18997.86  247314.09  19063.89  154.525 6.3799 159.919 6.1845 -5.394333      8.885395  
1 1 1 -14 19  3  o 162.389 4.5436 254829.70  14235.04  237682.20  20102.50  272076.19  20160.41  156.750 6.6558 167.743 6.2342 -10.99359      9.119503  
1 1 1 -14 19  4  o 67.024  2.6770 43446.00   3458.06   39937.79   4873.97   47002.00   4907.06   64.191  3.9509 69.672  3.6598 -5.481728      5.385483  
1 1 1 -14 19  5  f 105.196 3.3449 106963.20  6786.65   100114.70  9585.60   113846.70  9610.00   101.706 4.8946 108.485 4.5974 -6.779221      6.715139  
1 1 1 -14 19  6  o 41.030  2.3534 16308.76   1856.91   18717.79   2623.17   13889.06   2628.97   43.918  3.1130 37.750  3.6517 6.167904       4.798507  
1 1 1 -14 19  7  o 17.164  2.4361 2901.65    784.831   4378.94    1131.16   1530.33    1089.83   21.105  2.8480 12.682  3.9898 8.422822       4.901942  
1 1 1 -14 19  8  o 69.638  2.7070 46897.39   3633.65   47359.84   5159.90   46442.46   5117.86   69.928  3.8355 69.245  3.8421 0.6830063      5.428939  
1 1 1 -14 19  9  o 99.144  3.2146 95014.99   6146.80   98597.92   8726.22   91486.29   8659.93   100.950 4.4872 97.227  4.6253 3.722694       6.444302  
1 1 1 -14 19  10 o 47.340  2.3839 21694.53   2172.45   23418.44   3097.26   20025.07   3047.94   49.137  3.2827 45.404  3.5031 3.732944       4.800799  
1 1 1 -14 19  11 o 19.222  2.3139 3619.28    841.675   3619.28    841.675   0.0000     0.0000    19.222  2.3139 ?       ?      0.000000       2.313869  
1 1 1 -14 19  12 o 63.581  2.6379 39102.07   3231.96   39102.07   3231.96   0.0000     0.0000    63.581  2.6379 ?       ?      0.000000       2.637875  
1 1 1 -14 19  13 o 33.755  2.3171 11054.13   1501.30   11054.13   1501.30   0.0000     0.0000    33.755  2.3171 ?       ?      0.000000       2.317062  
1 1 1 -14 19  14 o 29.648  2.2743 8537.43    1292.22   8537.43    1292.22   0.0000     0.0000    29.648  2.2743 ?       ?      0.000000       2.274298  
1 1 1 -14 19  15 o 62.186  2.6041 37406.41   3120.44   37406.41   3120.44   0.0000     0.0000    62.186  2.6041 ?       ?      0.000000       2.604091  
1 1 1 -14 19  16 o 26.590  2.2602 6876.46    1149.63   6876.46    1149.63   0.0000     0.0000    26.590  2.2602 ?       ?      0.000000       2.260161  
1 1 1 -14 19  17 o 40.083  2.3304 15566.17   1796.12   15566.17   1796.12   0.0000     0.0000    40.083  2.3304 ?       ?      0.000000       2.330361  
1 1 1 -14 20  1  o 40.128  2.3697 15603.16   1828.27   15172.22   2569.04   16045.36   2602.41   39.493  3.4015 40.626  3.3466 -1.133232      4.771781  
1 1 1 -14 20  2  o 7.8462  2.6515 550.687    477.134   209.134    660.307   923.894    690.227   7.3696  2.9850 9.9175  3.1817 -2.547898      4.362718  
1 1 1 -14 20  3  o 66.376  2.6766 42611.48   3423.95   42797.43   4818.53   42421.82   4866.23   66.468  3.7693 66.171  3.8242 0.2964172      5.369565  
1 1 1 -14 20  4  o 60.891  2.5885 35866.42   3037.01   33068.80   4281.63   38699.18   4308.45   58.396  3.8175 63.208  3.5438 -4.811607      5.208829  
1 1 1 -14 20  5  o 28.322  2.2915 7796.38    1242.65   7754.12    1745.30   7839.82    1769.70   28.148  3.2715 28.302  3.2996 -0.1539574     4.646493  
1 1 1 -14 20  6  o 46.801  2.4020 21206.03   2163.76   22848.62   3062.23   19568.20   3057.80   48.533  3.2866 44.876  3.5574 3.656818       4.843177  
1 1 1 -14 20  7  o 78.478  2.8498 59548.20   4311.85   59445.88   6107.81   59649.86   6088.00   78.358  4.0500 78.493  4.0297 -0.1357269     5.713165  
1 1 1 -14 20  8  o 34.064  2.2768 11254.84   1489.20   11089.43   2120.65   11415.78   2091.75   33.728  3.2978 34.234  3.2010 -0.5065536     4.595861  
1 1 1 -14 20  9  o 90.247  3.0413 78733.65   5293.03   89631.53   7522.94   68050.18   7448.56   96.260  4.0559 83.822  4.6192 12.43822       6.147150  
1 1 1 -14 20  10 o 64.762  2.6170 40564.23   3266.24   41582.90   4654.58   39576.00   4584.54   65.519  3.6936 63.911  3.7306 1.607914       5.249753  
1 1 1 -14 20  11 o 56.825  2.5462 31242.94   2787.11   31242.94   2787.11   0.0000     0.0000    56.825  2.5462 ?       ?      0.000000       2.546174  
1 1 1 -14 20  12 o 36.983  2.3394 13259.86   1662.31   13259.86   1662.31   0.0000     0.0000    36.983  2.3394 ?       ?      0.000000       2.339442  
1 1 1 -14 20  13 o 26.262  2.2864 6710.38    1148.05   6710.38    1148.05   0.0000     0.0000    26.262  2.2864 ?       ?      0.000000       2.286360  
1 1 1 -14 20  14 o 40.511  2.3559 15900.43   1835.22   15900.43   1835.22   0.0000     0.0000    40.511  2.3559 ?       ?      0.000000       2.355938  
1 1 1 -14 20  15 o 42.359  2.3633 17379.93   1925.65   17379.93   1925.65   0.0000     0.0000    42.359  2.3633 ?       ?      0.000000       2.363327  
1 1 1 -14 21  1  o 24.430  2.3386 5815.96    1089.91   5901.70    1525.25   5726.50    1558.01   24.501  3.3080 24.109  3.4440 0.3913326      4.775316  
1 1 1 -14 21  2  o 58.275  2.5641 32855.22   2878.65   31058.04   4048.28   34693.38   4094.16   56.591  3.7249 59.835  3.5591 -3.244030      5.151929  
1 1 1 -14 21  3  o 54.092  2.5084 28313.33   2613.21   29126.53   3683.78   27489.58   3707.60   54.810  3.4984 53.233  3.6282 1.577621       5.040127  
1 1 1 -14 21  4  o 71.204  2.7488 49029.82   3772.79   47164.99   5321.76   50914.07   5349.40   69.777  3.9656 72.513  3.8336 -2.735916      5.515660  
1 1 1 -14 21  5  o 42.224  2.3657 17269.74   1921.40   15749.07   2715.64   18794.05   2718.90   40.231  3.5311 44.000  3.2221 -3.768593      4.780180  
1 1 1 -14 21  6  o 58.813  2.5527 33462.42   2892.48   32827.95   4094.52   34094.45   4086.65   58.192  3.6620 59.313  3.5844 -1.120998      5.124282  
1 1 1 -14 21  7  o 105.396 3.3439 107370.40  6797.64   109356.20  9629.29   105397.70  9597.42   106.316 4.7016 104.367 4.7744 1.949120       6.700686  
1 1 1 -14 21  8  f 68.914  2.6892 45928.15   3572.17   45858.96   5071.52   45996.28   5032.34   68.808  3.8317 68.913  3.7959 -0.1052399     5.393574  
1 1 1 -14 21  9  o 42.286  2.3516 17319.81   1912.86   16015.47   2718.93   18598.14   2691.67   40.575  3.5042 43.770  3.2066 -3.194794      4.749892  
1 1 1 -14 21  10 o 84.553  4.1997 69203.61   6836.27   69203.61   6836.27   0.0000     0.0000    84.553  4.1997 ?       ?      0.000000       4.199730  
1 1 1 -14 21  11 o 47.316  2.4365 21675.55   2218.88   21675.55   2218.88   0.0000     0.0000    47.316  2.4365 ?       ?      0.000000       2.436456  
1 1 1 -14 21  12 o 33.503  2.3137 10890.11   1487.83   10890.11   1487.83   0.0000     0.0000    33.503  2.3137 ?       ?      0.000000       2.313745  
1 1 1 -14 21  13 o 74.009  2.7855 52964.40   3974.09   52964.40   3974.09   0.0000     0.0000    74.009  2.7855 ?       ?      0.000000       2.785476  
1 1 1 -14 21  14 o 101.176 3.2668 98948.91   6374.72   98948.91   6374.72   0.0000     0.0000    101.176 3.2668 ?       ?      0.000000       3.266793  
1 1 1 -14 22  1  f 56.177  2.5359 30534.96   2744.10   31282.70   3852.77   29765.11   3909.32   56.809  3.5292 55.399  3.6748 1.410000       5.095042  
1 1 1 -14 22  2  o 68.957  2.7203 45987.02   3615.51   46836.91   5077.97   45113.21   5148.98   69.542  3.7954 68.239  3.9237 1.302788       5.458974  
1 1 1 -14 22  3  o 63.073  2.6252 38479.75   3190.70   36683.46   4492.35   40308.35   4532.58   61.519  3.7998 64.506  3.6534 -2.987431      5.271193  
1 1 1 -14 22  4  o 88.313  3.0381 75398.92   5173.78   79625.98   7306.95   71148.92   7326.74   90.712  4.1823 85.724  4.4408 4.988373       6.100163  
1 1 1 -14 22  5  o 22.230  2.3045 4823.09    975.001   6116.24    1387.56   3561.88    1370.31   24.997  2.9299 18.859  3.8916 6.137331       4.871198  
1 1 1 -14 22  6  o 46.165  2.3970 20634.21   2129.71   20017.07   3020.96   21243.98   3002.87   45.398  3.4721 46.785  3.3456 -1.387714      4.821639  
1 1 1 -14 22  7  o 99.369  3.2310 95446.87   6192.06   91147.18   8770.63   99719.72   8743.21   97.043  4.6938 101.524 4.4703 -4.481285      6.481944  
1 1 1 -14 22  8  o 45.516  2.3973 20060.30   2099.84   19914.38   2985.02   20203.25   2954.46   45.283  3.4391 45.617  3.3777 -0.3337135     4.820365  
1 1 1 -14 22  9  o 76.128  2.7992 56036.39   4108.29   58395.15   5847.44   53737.10   5773.26   77.667  3.9111 74.491  4.0282 3.176468       5.614506  
1 1 1 -14 22  10 o 44.250  2.4090 18963.44   2050.85   18963.44   2050.85   0.0000     0.0000    44.250  2.4090 ?       ?      0.000000       2.408962  
1 1 1 -14 22  11 o 52.274  2.4913 26446.21   2507.82   26446.21   2507.82   0.0000     0.0000    52.274  2.4913 ?       ?      0.000000       2.491316  
1 1 1 -14 22  12 o 25.555  2.2866 6356.59    1116.59   6356.59    1116.59   0.0000     0.0000    25.555  2.2866 ?       ?      0.000000       2.286619  
1 1 1 -14 23  1  o 9.5579  2.7827 898.201    544.633   1563.05    769.674   231.442    770.781   12.485  3.1830 7.9282  3.2200 4.556648       4.527688  
1 1 1 -14 23  2  o 33.479  2.3202 10874.71   1490.83   10806.72   2088.12   10945.39   2129.19   33.292  3.2908 33.502  3.3351 -0.2106133     4.685337  
1 1 1 -14 23  3  o 69.314  2.7214 46463.03   3635.84   47237.52   5113.87   45671.36   5170.30   69.839  3.8060 68.662  3.9154 1.177170       5.460354  
1 1 1 -14 23  4  o 91.348  3.0903 80666.80   5443.76   88961.62   7673.32   72261.59   7724.21   95.895  4.1533 86.383  4.6473 9.512070       6.232734  
1 1 1 -14 23  5  f 23.614  2.2934 5435.33    1032.71   6869.92    1469.74   4036.34    1451.39   26.513  2.9187 20.105  3.8786 6.407724       4.854067  
1 1 1 -14 23  6  f 96.969  3.1852 90894.42   5956.75   94967.05   8424.50   86822.52   8423.74   99.073  4.4142 94.711  4.6194 4.362167       6.389364  
1 1 1 -14 23  7  o 22.204  2.3331 4813.06    985.515   6606.86    1369.98   2889.29    1418.75   26.011  2.7699 16.973  4.3184 9.037088       5.130399  
1 1 1 -14 23  8  o 68.607  2.6832 45519.95   3548.30   49244.72   5042.26   41865.86   4994.19   71.319  3.6733 65.727  3.9528 5.591545       5.396057  
1 1 1 -14 23  9  o 20.840  2.3368 4246.57    924.305   5131.49    1323.38   3403.74    1291.53   22.847  3.0775 18.441  3.7543 4.406113       4.854489  
1 1 1 -14 23  10 o 35.388  2.3295 12144.48   1583.15   12144.48   1583.15   0.0000     0.0000    35.388  2.3295 ?       ?      0.000000       2.329503  
1 1 1 -14 23  11 o 49.561  2.4469 23775.46   2334.75   23775.46   2334.75   0.0000     0.0000    49.561  2.4469 ?       ?      0.000000       2.446923  
1 1 1 -14 24  1  o 29.385  2.3236 8389.99    1307.92   8727.74    1829.07   8036.57    1870.99   29.891  3.2192 28.642  3.4520 1.249285       4.720113  
1 1 1 -14 24  2  o 36.195  2.3349 12703.17   1623.38   13238.34   2277.74   12150.68   2314.31   36.886  3.2301 35.306  3.4377 1.579460       4.717139  
1 1 1 -14 24  3  o 45.112  2.4068 19706.90   2089.26   21602.95   2928.24   17740.82   2981.82   47.189  3.2327 42.708  3.6503 4.481194       4.875958  
1 1 1 -14 24  4  o 36.701  2.3508 13059.97   1657.42   10820.12   2307.06   15448.99   2382.65   33.275  3.6500 39.877  3.1187 -6.602222      4.800875  
1 1 1 -14 24  5  o 44.534  2.3949 19205.72   2052.12   17763.22   2875.67   20702.58   2929.34   42.746  3.5145 46.185  3.3061 -3.438896      4.825147  
1 1 1 -14 24  6  f 40.230  2.3635 15681.78   1828.15   17897.98   2575.30   13430.47   2595.62   42.939  3.1270 37.114  3.6694 5.825535       4.821060  
1 1 1 -14 24  7  o 31.948  2.2917 9906.40    1404.55   11228.90   1970.79   8541.33    2002.26   33.966  3.0365 29.525  3.5850 4.440849       4.698094  
1 1 1 -14 24  8  o 39.919  2.3157 15438.86   1777.54   16034.26   2517.81   14847.22   2509.86   40.621  3.2363 39.068  3.3592 1.552811       4.664482  
1 1 1 -14 24  9  o 36.443  3.2626 12927.24   2271.96   12927.24   2271.96   0.0000     0.0000    36.443  3.2626 ?       ?      0.000000       3.262607  
1 1 1 -14 25  1  o 65.898  2.6729 42001.08   3394.51   44914.01   4752.06   38966.10   4850.59   68.105  3.6261 63.400  3.9818 4.704655       5.385469  
1 1 1 -14 25  2  o 40.944  2.3918 16242.98   1882.98   15776.63   2607.15   16751.50   2722.48   40.279  3.3828 41.510  3.4266 -1.230736      4.815113  
1 1 1 -14 25  3  o 72.860  2.7785 51334.27   3902.46   51130.32   5457.88   51547.60   5582.04   72.663  3.9037 72.956  3.9769 -0.2928009     5.572703  
1 1 1 -14 25  4  o 8.7981  2.9966 685.665    609.482   892.551    813.264   420.596    920.546   10.087  3.4608 9.0276  3.5687 1.059883       4.971154  
1 1 1 -14 25  5  o 26.593  2.3979 6884.13    1218.28   6014.28    1690.67   7823.65    1757.06   24.690  3.6561 28.275  3.2784 -3.584963      4.910683  
1 1 1 -14 25  6  o 23.049  3.4644 5244.49    1494.44   0.0000     0.0000    5244.49    1494.44   ?       ?      23.049  3.4644 0.000000       3.464430  
1 1 1 -14 25  7  o 33.824  3.2849 11151.00   2118.70   0.0000     0.0000    11151.00   2118.70   ?       ?      33.824  3.2849 0.000000       3.284868  
1 1 1 -14 26  1  o 29.696  2.3927 8570.24    1360.56   8494.14    1867.42   8656.33    1986.34   29.471  3.3399 29.733  3.5280 -0.2619610     4.858196  
1 1 1 -14 26  2  o 57.165  2.5626 31618.25   2821.88   31844.14   3944.43   31381.44   4038.73   57.315  3.5815 56.888  3.6962 0.4268990      5.146705  
1 1 1 -14 26  3  o 32.126  2.3777 10020.72   1464.75   11146.45   2058.01   8865.07    2085.18   33.826  3.1880 30.078  3.6654 3.748253       4.857869  
1 1 1 -14 26  4  o 37.029  2.3481 13293.06   1670.49   14490.56   2330.35   12027.29   2395.87   38.610  3.1527 35.110  3.5837 3.499763       4.773083  
1 1 1 -14 26  5  o 43.166  2.3715 18046.16   1969.32   19419.99   2765.02   16631.79   2805.51   44.730  3.2225 41.350  3.5475 3.379997       4.792577  
1 1 1 -14 27  1  o 41.287  2.4146 16516.00   1916.85   16378.28   2659.45   16664.91   2765.31   41.045  3.3851 41.396  3.4915 -0.3511925     4.863110  
1 1 1 -14 27  2  o 57.220  2.5694 31678.66   2832.00   33983.61   3938.79   29211.79   4074.78   59.224  3.4589 54.866  3.8705 4.357948       5.190819  
1 1 1 -13 -20 10 o 9.7268  3.4420 788.314    807.862   788.314    807.862   0.0000     0.0000    9.7268  3.4420 ?       ?      0.000000       3.442039  
1 1 1 -13 -20 11 o 26.455  2.5813 6822.27    1302.05   6822.27    1302.05   0.0000     0.0000    26.455  2.5813 ?       ?      0.000000       2.581335  
1 1 1 -13 -20 12 f 17.480  3.3149 3048.47    1078.07   3048.47    1078.07   0.0000     0.0000    17.480  3.3149 ?       ?      0.000000       3.314888  
1 1 1 -13 -20 13 o 23.200  2.6151 5263.35    1151.31   5263.35    1151.31   0.0000     0.0000    23.200  2.6151 ?       ?      0.000000       2.615150  
1 1 1 -13 -20 14 o 26.001  2.6174 6594.13    1296.40   6594.13    1296.40   0.0000     0.0000    26.001  2.6174 ?       ?      0.000000       2.617352  
1 1 1 -13 -20 15 o 7.8567  3.2189 191.569    778.457   191.569    778.457   0.0000     0.0000    7.8567  3.2189 ?       ?      0.000000       3.218895  
1 1 1 -13 -20 16 o 13.932  3.5305 1946.88    950.894   1946.88    950.894   0.0000     0.0000    13.932  3.5305 ?       ?      0.000000       3.530467  
1 1 1 -13 -20 17 o 7.5689  3.1685 80.234     777.117   80.234     777.117   0.0000     0.0000    7.5689  3.1685 ?       ?      0.000000       3.168549  
1 1 1 -13 -20 18 o 29.266  2.5104 8331.39    1405.15   8331.39    1405.15   0.0000     0.0000    29.266  2.5104 ?       ?      0.000000       2.510361  
1 1 1 -13 -20 19 o 8.0999  3.0033 484.572    624.490   484.572    624.490   0.0000     0.0000    8.0999  3.0033 ?       ?      0.000000       3.003267  
1 1 1 -13 -19 6  o 6.7381  2.7612 140.303    572.938   140.303    572.938   0.0000     0.0000    6.7381  2.7612 ?       ?      0.000000       2.761157  
1 1 1 -13 -19 7  o 9.4947  3.2290 800.071    707.661   800.071    707.661   0.0000     0.0000    9.4947  3.2290 ?       ?      0.000000       3.228986  
1 1 1 -13 -19 8  o 14.149  3.4284 2010.83    926.849   2010.83    926.849   0.0000     0.0000    14.149  3.4284 ?       ?      0.000000       3.428424  
1 1 1 -13 -19 9  o 4.6687  2.2703 -1157.8990 650.703   -1157.8990 650.703   0.0000     0.0000    4.6687  2.2703 ?       ?      0.000000       2.270317  
1 1 1 -13 -19 10 o 8.7701  3.4223 440.884    837.213   440.884    837.213   0.0000     0.0000    8.7701  3.4223 ?       ?      0.000000       3.422306  
1 1 1 -13 -19 11 o 12.779  3.3592 1634.12    839.789   1634.12    839.789   0.0000     0.0000    12.779  3.3592 ?       ?      0.000000       3.359190  
1 1 1 -13 -19 12 o 5.0650  2.2632 -200.0301  452.405   -200.0301  452.405   0.0000     0.0000    5.0650  2.2632 ?       ?      0.000000       2.263236  
1 1 1 -13 -19 13 o 10.936  3.0408 1188.19    665.417   1188.19    665.417   0.0000     0.0000    10.936  3.0408 ?       ?      0.000000       3.040827  
1 1 1 -13 -19 14 o 9.7116  3.1344 882.002    669.168   882.002    669.168   0.0000     0.0000    9.7116  3.1344 ?       ?      0.000000       3.134381  
1 1 1 -13 -19 15 o 12.464  3.4980 1540.82    876.198   1540.82    876.198   0.0000     0.0000    12.464  3.4980 ?       ?      0.000000       3.498045  
1 1 1 -13 -19 16 o 22.210  2.7653 4837.12    1160.49   4837.12    1160.49   0.0000     0.0000    22.210  2.7653 ?       ?      0.000000       2.765255  
1 1 1 -13 -19 17 o 14.021  3.3746 1974.90    902.687   1974.90    902.687   0.0000     0.0000    14.021  3.3746 ?       ?      0.000000       3.374619  
1 1 1 -13 -19 18 o 7.7861  2.9946 381.192    634.091   381.192    634.091   0.0000     0.0000    7.7861  2.9946 ?       ?      0.000000       2.994630  
1 1 1 -13 -19 19 o 41.172  2.4764 16427.17   1959.90   16427.17   1959.90   0.0000     0.0000    41.172  2.4764 ?       ?      0.000000       2.476390  
1 1 1 -13 -19 20 o 8.3528  3.0848 522.068    657.714   522.068    657.714   0.0000     0.0000    8.3528  3.0848 ?       ?      0.000000       3.084830  
1 1 1 -13 -19 21 o 11.185  4.2407 846.181    1259.82   846.181    1259.82   0.0000     0.0000    11.185  4.2407 ?       ?      0.000000       4.240675  
1 1 1 -13 -19 22 o 12.683  3.2859 1611.44    811.262   2640.93    1400.30   1091.31    995.318   16.263  4.3668 11.156  3.8286 5.107080       5.807490  
1 1 1 -13 -18 3  o 20.661  2.6303 4188.74    1025.76   4188.74    1025.76   0.0000     0.0000    20.661  2.6303 ?       ?      0.000000       2.630299  
1 1 1 -13 -18 4  o 18.174  2.7380 3260.90    931.175   3260.90    931.175   0.0000     0.0000    18.174  2.7380 ?       ?      0.000000       2.738027  
1 1 1 -13 -18 5  f 21.813  2.7341 4666.61    1126.52   4666.61    1126.52   0.0000     0.0000    21.813  2.7341 ?       ?      0.000000       2.734059  
1 1 1 -13 -18 6  o 6.3075  2.7853 -217.0186  665.071   -217.0186  665.071   0.0000     0.0000    6.3075  2.7853 ?       ?      0.000000       2.785261  
1 1 1 -13 -18 7  o 48.059  2.4604 22360.54   2275.95   22360.54   2275.95   0.0000     0.0000    48.059  2.4604 ?       ?      0.000000       2.460413  
1 1 1 -13 -18 8  o 12.910  3.3624 1668.95    846.497   1668.95    846.497   0.0000     0.0000    12.910  3.3624 ?       ?      0.000000       3.362419  
1 1 1 -13 -18 9  o 21.532  2.7937 4552.12    1134.36   4552.12    1134.36   0.0000     0.0000    21.532  2.7937 ?       ?      0.000000       2.793722  
1 1 1 -13 -18 10 o 18.088  2.8926 3238.37    976.399   3238.37    976.399   0.0000     0.0000    18.088  2.8926 ?       ?      0.000000       2.892601  
1 1 1 -13 -18 11 o 31.051  2.4132 9366.55    1435.75   9366.55    1435.75   0.0000     0.0000    31.051  2.4132 ?       ?      0.000000       2.413172  
1 1 1 -13 -18 12 o 8.7437  3.2021 587.006    706.213   587.006    706.213   0.0000     0.0000    8.7437  3.2021 ?       ?      0.000000       3.202062  
1 1 1 -13 -18 13 o 42.065  2.3951 17141.76   1937.70   17141.76   1937.70   0.0000     0.0000    42.065  2.3951 ?       ?      0.000000       2.395143  
1 1 1 -13 -18 14 o 9.8933  3.2002 913.719    697.322   913.719    697.322   0.0000     0.0000    9.8933  3.2002 ?       ?      0.000000       3.200201  
1 1 1 -13 -18 15 o 49.842  2.4799 24046.94   2379.50   24046.94   2379.50   0.0000     0.0000    49.842  2.4799 ?       ?      0.000000       2.479868  
1 1 1 -13 -18 16 o 9.6594  3.4504 762.584    813.540   762.584    813.540   0.0000     0.0000    9.6594  3.4504 ?       ?      0.000000       3.450397  
1 1 1 -13 -18 17 o 37.931  2.4386 13950.49   1776.89   13950.49   1776.89   0.0000     0.0000    37.931  2.4386 ?       ?      0.000000       2.438582  
1 1 1 -13 -18 18 o 10.937  3.1285 1181.54    694.123   1181.54    694.123   0.0000     0.0000    10.937  3.1285 ?       ?      0.000000       3.128517  
1 1 1 -13 -18 19 o 31.703  2.4736 9764.27    1502.51   9764.27    1502.51   0.0000     0.0000    31.703  2.4736 ?       ?      0.000000       2.473630  
1 1 1 -13 -18 20 o 37.715  3.5319 13855.58   2542.55   13855.58   2542.55   0.0000     0.0000    37.715  3.5319 ?       ?      0.000000       3.531867  
1 1 1 -13 -18 21 o 9.9544  3.2220 924.585    706.799   1488.78    1315.56   695.648    838.019   12.949  4.4026 9.5219  3.4879 3.427505       5.616822  
1 1 1 -13 -18 22 o 8.1088  3.1225 410.620    689.978   1439.95    1493.61   131.370    777.961   13.184  4.6788 7.7002  3.1926 5.483435       5.664226  
1 1 1 -13 -18 23 o 18.093  2.9876 3244.89    1007.51   5014.53    1614.32   2115.80    1289.47   22.471  3.8589 14.675  4.2843 7.796104       5.765930  
1 1 1 -13 -18 24 o 18.291  4.4891 3359.61    1573.67   3359.61    1573.67   0.0000     0.0000    18.291  4.4891 ?       ?      0.000000       4.489071  
1 1 1 -13 -17 1  o 20.262  2.4899 4024.16    953.862   4024.16    953.862   0.0000     0.0000    20.262  2.4899 ?       ?      0.000000       2.489933  
1 1 1 -13 -17 2  o 72.055  2.7561 50207.01   3828.09   50207.01   3828.09   0.0000     0.0000    72.055  2.7561 ?       ?      0.000000       2.756065  
1 1 1 -13 -17 3  o 46.505  2.4304 20940.46   2175.18   20940.46   2175.18   0.0000     0.0000    46.505  2.4304 ?       ?      0.000000       2.430380  
1 1 1 -13 -17 4  o 9.6972  3.1319 878.902    668.037   878.902    668.037   0.0000     0.0000    9.6972  3.1319 ?       ?      0.000000       3.131905  
1 1 1 -13 -17 5  o 50.857  2.4804 25033.88   2428.81   25033.88   2428.81   0.0000     0.0000    50.857  2.4804 ?       ?      0.000000       2.480436  
1 1 1 -13 -17 6  o 29.291  2.4124 8340.50    1352.51   8340.50    1352.51   0.0000     0.0000    29.291  2.4124 ?       ?      0.000000       2.412373  
1 1 1 -13 -17 7  o 17.544  2.8792 3050.03    941.689   3050.03    941.689   0.0000     0.0000    17.544  2.8792 ?       ?      0.000000       2.879222  
1 1 1 -13 -17 8  o 23.235  2.5773 5277.15    1137.07   5277.15    1137.07   0.0000     0.0000    23.235  2.5773 ?       ?      0.000000       2.577334  
1 1 1 -13 -17 9  o 12.273  3.2866 1504.47    794.506   1504.47    794.506   0.0000     0.0000    12.273  3.2866 ?       ?      0.000000       3.286587  
1 1 1 -13 -17 10 o 23.649  2.6610 5468.67    1194.25   5468.67    1194.25   0.0000     0.0000    23.649  2.6610 ?       ?      0.000000       2.661031  
1 1 1 -13 -17 11 o 25.687  2.5337 6433.45    1240.58   6433.45    1240.58   0.0000     0.0000    25.687  2.5337 ?       ?      0.000000       2.533743  
1 1 1 -13 -17 12 o 9.0701  3.3635 607.325    783.322   607.325    783.322   0.0000     0.0000    9.0701  3.3635 ?       ?      0.000000       3.363469  
1 1 1 -13 -17 13 o 11.245  3.4609 1217.65    825.002   1217.65    825.002   0.0000     0.0000    11.245  3.4609 ?       ?      0.000000       3.460909  
1 1 1 -13 -17 14 o 15.304  3.3606 2350.48    965.986   2350.48    965.986   0.0000     0.0000    15.304  3.3606 ?       ?      0.000000       3.360626  
1 1 1 -13 -17 15 o 49.232  2.4900 23464.44   2359.74   23464.44   2359.74   0.0000     0.0000    49.232  2.4900 ?       ?      0.000000       2.489981  
1 1 1 -13 -17 16 o 26.809  2.6278 7006.75    1343.08   7006.75    1343.08   0.0000     0.0000    26.809  2.6278 ?       ?      0.000000       2.627843  
1 1 1 -13 -17 17 o 13.546  3.1228 1843.38    800.220   1843.38    800.220   0.0000     0.0000    13.546  3.1228 ?       ?      0.000000       3.122799  
1 1 1 -13 -17 18 o 34.129  2.4338 11304.30   1593.62   11304.30   1593.62   0.0000     0.0000    34.129  2.4338 ?       ?      0.000000       2.433848  
1 1 1 -13 -17 19 o 35.951  2.1044 12522.74   1454.67   12522.74   1454.67   0.0000     0.0000    35.951  2.1044 ?       ?      0.000000       2.104413  
1 1 1 -13 -17 20 o 25.577  3.7893 6453.95    1815.13   6453.95    1815.13   0.0000     0.0000    25.577  3.7893 ?       ?      0.000000       3.789288  
1 1 1 -13 -17 21 o 12.918  3.2352 1674.71    805.259   2790.00    1334.69   1036.37    1009.74   16.672  4.1593 11.025  3.8525 5.647014       5.669287  
1 1 1 -13 -17 22 o 44.870  3.5245 19560.71   3029.57   19560.71   3029.57   0.0000     0.0000    44.870  3.5245 ?       ?      0.000000       3.524462  
1 1 1 -13 -17 23 o 19.148  3.6137 3657.23    1287.32   0.0000     0.0000    3657.23    1287.32   ?       ?      19.148  3.6137 0.000000       3.613744  
1 1 1 -13 -17 24 o 8.8185  3.4906 396.429    881.806   680.068    1242.05   108.161    1252.14   10.742  4.1750 9.5669  4.0146 1.175035       5.792050  
1 1 1 -13 -17 25 o 23.975  2.8091 5626.64    1276.04   7478.90    1827.22   3863.38    1782.78   27.609  3.5059 19.612  4.7565 7.997229       5.908991  
1 1 1 -13 -16 1  o 60.083  2.5851 34922.76   2992.60   34922.76   2992.60   0.0000     0.0000    60.083  2.5851 ?       ?      0.000000       2.585136  
1 1 1 -13 -16 2  o 18.823  2.6174 3486.93    925.721   3486.93    925.721   0.0000     0.0000    18.823  2.6174 ?       ?      0.000000       2.617357  
1 1 1 -13 -16 3  o 30.677  2.3723 9141.55    1394.54   9141.55    1394.54   0.0000     0.0000    30.677  2.3723 ?       ?      0.000000       2.372310  
1 1 1 -13 -16 4  o 51.233  2.5036 25405.64   2469.54   25405.64   2469.54   0.0000     0.0000    51.233  2.5036 ?       ?      0.000000       2.503551  
1 1 1 -13 -16 5  o 29.303  2.4667 8350.24    1382.96   8350.24    1382.96   0.0000     0.0000    29.303  2.4667 ?       ?      0.000000       2.466661  
1 1 1 -13 -16 6  o 38.517  2.4367 14382.97   1803.22   14382.97   1803.22   0.0000     0.0000    38.517  2.4367 ?       ?      0.000000       2.436660  
1 1 1 -13 -16 7  o 30.566  2.4608 9080.04    1440.31   9080.04    1440.31   0.0000     0.0000    30.566  2.4608 ?       ?      0.000000       2.460761  
1 1 1 -13 -16 8  o 67.264  2.6934 43758.40   3491.65   43758.40   3491.65   0.0000     0.0000    67.264  2.6934 ?       ?      0.000000       2.693374  
1 1 1 -13 -16 9  o 25.404  2.5104 6292.38    1215.53   6292.38    1215.53   0.0000     0.0000    25.404  2.5104 ?       ?      0.000000       2.510432  
1 1 1 -13 -16 10 o 55.466  2.5564 29769.67   2730.98   29769.67   2730.98   0.0000     0.0000    55.466  2.5564 ?       ?      0.000000       2.556422  
1 1 1 -13 -16 11 o 33.069  2.4406 10617.11   1547.66   10617.11   1547.66   0.0000     0.0000    33.069  2.4406 ?       ?      0.000000       2.440585  
1 1 1 -13 -16 12 o 83.672  2.9599 67686.13   4775.35   67686.13   4775.35   0.0000     0.0000    83.672  2.9599 ?       ?      0.000000       2.959934  
1 1 1 -13 -16 13 o 33.334  2.4836 10789.03   1587.32   10789.03   1587.32   0.0000     0.0000    33.334  2.4836 ?       ?      0.000000       2.483571  
1 1 1 -13 -16 14 o 14.296  3.4455 2053.14    940.023   2053.14    940.023   0.0000     0.0000    14.296  3.4455 ?       ?      0.000000       3.445511  
1 1 1 -13 -16 15 o 55.013  2.5552 29286.03   2707.27   29286.03   2707.27   0.0000     0.0000    55.013  2.5552 ?       ?      0.000000       2.555218  
1 1 1 -13 -16 16 o 22.972  2.6074 5161.43    1136.32   5161.43    1136.32   0.0000     0.0000    22.972  2.6074 ?       ?      0.000000       2.607389  
1 1 1 -13 -16 17 o 37.373  2.4936 13547.14   1789.47   13547.14   1789.47   0.0000     0.0000    37.373  2.4936 ?       ?      0.000000       2.493597  
1 1 1 -13 -16 18 o 11.282  3.2270 1257.18    738.532   1257.18    738.532   0.0000     0.0000    11.282  3.2270 ?       ?      0.000000       3.227027  
1 1 1 -13 -16 19 o 20.956  2.6271 4306.88    1039.87   4306.88    1039.87   0.0000     0.0000    20.956  2.6271 ?       ?      0.000000       2.627086  
1 1 1 -13 -16 20 o 59.905  3.6607 34780.70   4214.83   34780.70   4214.83   0.0000     0.0000    59.905  3.6607 ?       ?      0.000000       3.660746  
1 1 1 -13 -16 21 o 24.557  2.2224 5870.51    1042.54   0.0000     0.0000    5870.51    1042.54   ?       ?      24.557  2.2224 0.000000       2.222388  
1 1 1 -13 -16 22 o 52.965  2.5589 27151.49   2609.63   28228.70   3629.88   25999.08   3754.44   53.955  3.5025 51.751  3.7827 2.203697       5.155255  
1 1 1 -13 -16 23 o 22.070  2.7056 4774.10    1129.09   4491.88    1541.20   5101.05    1658.83   21.234  3.9021 22.659  3.9335 -1.424763      5.540670  
1 1 1 -13 -16 24 o 10.427  3.6720 914.099    918.579   1288.30    1522.39   699.871    1151.89   12.890  4.7044 10.512  4.0380 2.377989       6.199748  
1 1 1 -13 -16 25 o 12.389  3.7401 1490.62    969.641   2098.30    1535.91   1087.94    1250.30   14.904  4.7425 11.758  4.2675 3.145767       6.379827  
1 1 1 -13 -16 26 o 23.297  2.7151 5312.14    1198.71   5651.83    1659.90   4941.90    1732.93   23.911  3.7152 22.260  4.1847 1.650570       5.595959  
1 1 1 -13 -15 1  o 39.907  2.3842 15432.86   1829.13   15432.86   1829.13   0.0000     0.0000    39.907  2.3842 ?       ?      0.000000       2.384237  
1 1 1 -13 -15 2  f 43.821  2.4214 18598.84   2041.17   18598.84   2041.17   0.0000     0.0000    43.821  2.4214 ?       ?      0.000000       2.421361  
1 1 1 -13 -15 3  o 44.491  2.4313 19170.94   2081.07   19170.94   2081.07   0.0000     0.0000    44.491  2.4313 ?       ?      0.000000       2.431283  
1 1 1 -13 -15 4  o 40.375  2.4557 15799.34   1905.73   15799.34   1905.73   0.0000     0.0000    40.375  2.4557 ?       ?      0.000000       2.455689  
1 1 1 -13 -15 5  o 70.328  2.7453 47831.75   3721.40   47831.75   3721.40   0.0000     0.0000    70.328  2.7453 ?       ?      0.000000       2.745265  
1 1 1 -13 -15 6  o 21.517  2.5899 4535.11    1054.57   4535.11    1054.57   0.0000     0.0000    21.517  2.5899 ?       ?      0.000000       2.589916  
1 1 1 -13 -15 7  o 55.817  2.5636 30147.38   2756.09   30147.38   2756.09   0.0000     0.0000    55.817  2.5636 ?       ?      0.000000       2.563641  
1 1 1 -13 -15 8  o 36.256  2.4329 12750.03   1693.61   12750.03   1693.61   0.0000     0.0000    36.256  2.4329 ?       ?      0.000000       2.432900  
1 1 1 -13 -15 9  o 33.400  2.4739 10830.88   1584.41   10830.88   1584.41   0.0000     0.0000    33.400  2.4739 ?       ?      0.000000       2.473941  
1 1 1 -13 -15 10 o 32.176  2.4462 10054.53   1508.63   10054.53   1508.63   0.0000     0.0000    32.176  2.4462 ?       ?      0.000000       2.446197  
1 1 1 -13 -15 11 o 49.647  2.4898 23860.66   2379.55   23860.66   2379.55   0.0000     0.0000    49.647  2.4898 ?       ?      0.000000       2.489756  
1 1 1 -13 -15 12 o 36.337  2.4394 12806.86   1701.91   12806.86   1701.91   0.0000     0.0000    36.337  2.4394 ?       ?      0.000000       2.439411  
1 1 1 -13 -15 13 o 18.343  3.0427 3335.92    1040.09   3335.92    1040.09   0.0000     0.0000    18.343  3.0427 ?       ?      0.000000       3.042660  
1 1 1 -13 -15 14 o 31.690  2.5213 9758.47    1530.35   9758.47    1530.35   0.0000     0.0000    31.690  2.5213 ?       ?      0.000000       2.521347  
1 1 1 -13 -15 15 o 23.194  2.8980 5275.51    1269.81   5275.51    1269.81   0.0000     0.0000    23.194  2.8980 ?       ?      0.000000       2.897965  
1 1 1 -13 -15 16 o 35.794  2.4307 12428.43   1670.29   12428.43   1670.29   0.0000     0.0000    35.794  2.4307 ?       ?      0.000000       2.430729  
1 1 1 -13 -15 17 o 55.001  2.3130 29262.58   2451.41   29262.58   2451.41   0.0000     0.0000    55.001  2.3130 ?       ?      0.000000       2.313044  
1 1 1 -13 -15 18 o 6.5804  2.7351 87.181     573.000   87.181     573.000   0.0000     0.0000    6.5804  2.7351 ?       ?      0.000000       2.735100  
1 1 1 -13 -15 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 -15 20 o 67.239  2.7298 43727.17   3537.29   49985.52   4926.95   37069.78   5081.60   71.860  3.5613 61.812  4.2835 10.04881       5.570574  
1 1 1 -13 -15 21 o 47.862  2.5314 22181.25   2331.51   26057.45   3247.41   18057.63   3349.45   51.845  3.2599 43.052  4.0772 8.793461       5.220169  
1 1 1 -13 -15 22 o 58.333  2.6296 32923.58   2954.70   38497.10   4114.42   26988.31   4245.84   63.050  3.3915 52.700  4.2067 10.35046       5.403594  
1 1 1 -13 -15 23 o 13.282  3.5360 1762.96    922.997   2049.23    1335.29   1501.02    1277.27   14.529  4.3896 12.911  4.3383 1.617699       6.171650  
1 1 1 -13 -15 24 o 38.282  2.5151 14212.28   1849.15   16600.37   2576.96   11677.44   2654.96   41.335  3.2544 34.538  4.0577 6.796825       5.201597  
1 1 1 -13 -15 25 o 30.462  2.5785 9024.57    1502.66   9417.21    2113.88   8623.51    2136.45   31.022  3.5949 29.639  3.8213 1.382349       5.246499  
1 1 1 -13 -15 26 f 60.822  2.4479 35778.81   2869.41   37541.62   3757.51   33312.71   4444.31   62.274  3.1345 58.603  3.9500 3.670933       5.042555  
1 1 1 -13 -15 27 o 21.164  2.6607 4393.29    1063.49   4533.96    1610.77   4284.58    1415.98   21.315  4.0614 20.758  3.6663 0.5571537      5.471389  
1 1 1 -13 -14 1  o 19.404  2.5517 3698.53    933.056   3698.53    933.056   0.0000     0.0000    19.404  2.5517 ?       ?      0.000000       2.551650  
1 1 1 -13 -14 2  o 84.691  2.9740 69343.63   4856.60   69343.63   4856.60   0.0000     0.0000    84.691  2.9740 ?       ?      0.000000       2.974000  
1 1 1 -13 -14 3  o 17.346  2.7198 2975.71    881.172   2975.71    881.172   0.0000     0.0000    17.346  2.7198 ?       ?      0.000000       2.719751  
1 1 1 -13 -14 4  o 97.752  3.2044 92366.70   6041.15   92366.70   6041.15   0.0000     0.0000    97.752  3.2044 ?       ?      0.000000       3.204442  
1 1 1 -13 -14 5  o 50.610  2.5027 24793.02   2438.53   24793.02   2438.53   0.0000     0.0000    50.610  2.5027 ?       ?      0.000000       2.502728  
1 1 1 -13 -14 6  o 48.876  2.4852 23126.29   2338.05   23126.29   2338.05   0.0000     0.0000    48.876  2.4852 ?       ?      0.000000       2.485187  
1 1 1 -13 -14 7  o 12.138  3.3183 1467.55    799.970   1467.55    799.970   0.0000     0.0000    12.138  3.3183 ?       ?      0.000000       3.318326  
1 1 1 -13 -14 8  o 41.112  2.4813 16380.37   1960.93   16380.37   1960.93   0.0000     0.0000    41.112  2.4813 ?       ?      0.000000       2.481337  
1 1 1 -13 -14 9  o 77.779  2.8572 58493.11   4284.37   58493.11   4284.37   0.0000     0.0000    77.779  2.8572 ?       ?      0.000000       2.857171  
1 1 1 -13 -14 10 o 13.590  3.2765 1855.24    849.799   1855.24    849.799   0.0000     0.0000    13.590  3.2765 ?       ?      0.000000       3.276452  
1 1 1 -13 -14 11 o 28.762  2.4860 8047.43    1367.28   8047.43    1367.28   0.0000     0.0000    28.762  2.4860 ?       ?      0.000000       2.485965  
1 1 1 -13 -14 12 o 56.733  2.5623 31143.04   2800.14   31143.04   2800.14   0.0000     0.0000    56.733  2.5623 ?       ?      0.000000       2.562326  
1 1 1 -13 -14 13 o 40.363  2.4766 15790.96   1921.25   15790.96   1921.25   0.0000     0.0000    40.363  2.4766 ?       ?      0.000000       2.476637  
1 1 1 -13 -14 14 o 21.259  2.8639 4443.10    1145.94   4443.10    1145.94   0.0000     0.0000    21.259  2.8639 ?       ?      0.000000       2.863918  
1 1 1 -13 -14 15 o 83.249  2.9436 67003.36   4725.02   67003.36   4725.02   0.0000     0.0000    83.249  2.9436 ?       ?      0.000000       2.943615  
1 1 1 -13 -14 16 o 37.879  2.4892 13914.65   1810.84   13914.65   1810.84   0.0000     0.0000    37.879  2.4892 ?       ?      0.000000       2.489217  
1 1 1 -13 -14 17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 -14 18 o 51.324  2.5319 25497.85   2501.81   25497.85   2501.81   0.0000     0.0000    51.324  2.5319 ?       ?      0.000000       2.531876  
1 1 1 -13 -14 19 o 35.666  3.4731 12399.91   2362.00   12399.91   2362.00   0.0000     0.0000    35.666  3.4731 ?       ?      0.000000       3.473120  
1 1 1 -13 -14 20 o 18.162  3.0459 3272.20    1030.58   3103.52    1455.59   3441.76    1459.35   17.580  4.3190 18.513  4.1810 -0.9330273     6.011194  
1 1 1 -13 -14 21 o 54.011  2.5624 28232.34   2665.13   29404.00   3702.28   26972.15   3839.60   55.072  3.4992 52.715  3.7970 2.356693       5.163462  
1 1 1 -13 -14 22 o 32.047  2.5564 9979.77    1569.02   12232.23   2197.54   7637.40    2240.97   35.444  3.2465 27.796  4.3145 7.647854       5.399512  
1 1 1 -13 -14 23 o 34.227  2.5156 11373.26   1651.18   11458.05   2306.36   11284.11   2364.98   34.265  3.5360 33.988  3.6607 0.2770576      5.089620  
1 1 1 -13 -14 24 o 20.983  2.8771 4331.10    1135.22   3774.08    1605.51   4888.04    1605.38   19.386  4.3908 22.175  3.8906 -2.789309      5.866459  
1 1 1 -13 -14 25 o 58.925  2.6198 33593.83   2973.76   34465.21   4130.48   32656.11   4284.84   59.635  3.6033 58.027  3.8453 1.607628       5.269751  
1 1 1 -13 -14 26 o 47.071  2.2711 21444.79   2058.42   22799.96   2649.29   19380.55   3269.74   48.509  2.8404 44.637  3.8301 3.872669       4.768373  
1 1 1 -13 -14 27 o 45.590  2.0189 20108.84   1773.10   22413.09   2570.75   18018.08   2448.77   48.098  2.7794 43.096  2.9603 5.002483       4.060608  
1 1 1 -13 -14 28 o 20.864  4.1648 4353.49    1619.31   0.0000     0.0000    4353.49    1619.31   ?       ?      20.864  4.1648 0.000000       4.164780  
1 1 1 -13 -13 1  o 82.483  2.9324 65778.05   4663.61   65778.05   4663.61   0.0000     0.0000    82.483  2.9324 ?       ?      0.000000       2.932363  
1 1 1 -13 -13 2  o 31.444  2.3691 9601.57    1428.07   9601.57    1428.07   0.0000     0.0000    31.444  2.3691 ?       ?      0.000000       2.369096  
1 1 1 -13 -13 3  o 79.363  2.8879 60899.26   4418.78   60899.26   4418.78   0.0000     0.0000    79.363  2.8879 ?       ?      0.000000       2.887879  
1 1 1 -13 -13 4  o 60.391  2.6062 35281.74   3032.45   35281.74   3032.45   0.0000     0.0000    60.391  2.6062 ?       ?      0.000000       2.606248  
1 1 1 -13 -13 5  o 27.178  2.4113 7188.44    1252.47   7188.44    1252.47   0.0000     0.0000    27.178  2.4113 ?       ?      0.000000       2.411289  
1 1 1 -13 -13 6  f 59.655  2.5882 34427.70   2974.70   34427.70   2974.70   0.0000     0.0000    59.655  2.5882 ?       ?      0.000000       2.588225  
1 1 1 -13 -13 7  o 77.815  2.8587 58547.41   4288.68   58547.41   4288.68   0.0000     0.0000    77.815  2.8587 ?       ?      0.000000       2.858722  
1 1 1 -13 -13 8  o 29.239  2.4676 8314.19    1380.42   8314.19    1380.42   0.0000     0.0000    29.239  2.4676 ?       ?      0.000000       2.467637  
1 1 1 -13 -13 9  o 82.361  2.9356 65583.31   4661.76   65583.31   4661.76   0.0000     0.0000    82.361  2.9356 ?       ?      0.000000       2.935582  
1 1 1 -13 -13 10 o 20.086  2.7868 3970.45    1051.95   3970.45    1051.95   0.0000     0.0000    20.086  2.7868 ?       ?      0.000000       2.786827  
1 1 1 -13 -13 11 o 59.437  2.5990 34178.20   2976.09   34178.20   2976.09   0.0000     0.0000    59.437  2.5990 ?       ?      0.000000       2.599009  
1 1 1 -13 -13 12 o 48.524  2.5103 22796.35   2344.37   22796.35   2344.37   0.0000     0.0000    48.524  2.5103 ?       ?      0.000000       2.510285  
1 1 1 -13 -13 13 o 39.713  2.4932 15288.43   1902.45   15288.43   1902.45   0.0000     0.0000    39.713  2.4932 ?       ?      0.000000       2.493178  
1 1 1 -13 -13 14 o 94.316  3.1393 85990.76   5710.06   85990.76   5710.06   0.0000     0.0000    94.316  3.1393 ?       ?      0.000000       3.139287  
1 1 1 -13 -13 15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 -13 16 o 41.219  2.4859 16465.07   1969.64   16465.07   1969.64   0.0000     0.0000    41.219  2.4859 ?       ?      0.000000       2.485918  
1 1 1 -13 -13 17 o 23.743  2.3612 5497.44    1068.38   5497.44    1068.38   0.0000     0.0000    23.743  2.3612 ?       ?      0.000000       2.361248  
1 1 1 -13 -13 18 o 22.401  2.3905 4900.46    1018.18   4900.46    1018.18   0.0000     0.0000    22.401  2.3905 ?       ?      0.000000       2.390522  
1 1 1 -13 -13 19 o 47.177  2.4853 21550.93   2256.31   27162.05   3198.20   15990.73   3183.65   52.944  3.1421 40.484  4.1298 12.45987       5.189195  
1 1 1 -13 -13 20 f 45.811  2.1713 20309.88   1915.44   20771.05   2410.71   19520.18   3154.58   46.301  2.7079 44.811  3.6776 1.489761       4.566960  
1 1 1 -13 -13 21 o 26.817  2.3547 6997.82    1207.11   6300.42    1553.64   8060.00    1917.39   25.337  3.2500 28.674  3.5374 -3.337656      4.803710  
1 1 1 -13 -13 22 o 36.951  2.4840 13243.96   1762.33   13394.59   2449.73   13082.38   2537.20   37.084  3.4606 36.628  3.6347 0.4553909      5.018648  
1 1 1 -13 -13 23 o 33.482  2.5333 10886.83   1625.91   13252.67   2270.15   8395.07    2329.78   36.907  3.2172 29.179  4.2600 7.728039       5.338360  
1 1 1 -13 -13 24 o 19.366  3.0438 3709.32    1100.85   4851.94    1562.81   2584.01    1550.93   22.104  3.7979 16.199  4.6898 5.904732       6.034750  
1 1 1 -13 -13 25 o 24.417  2.7226 5828.60    1262.03   6239.12    1774.17   5408.10    1795.59   25.141  3.7702 23.318  4.1389 1.822828       5.598670  
1 1 1 -13 -13 26 o 34.990  2.2218 11869.66   1493.58   13027.62   1908.43   10039.32   2399.36   36.630  2.7171 31.999  3.9675 4.630892       4.808741  
1 1 1 -13 -13 27 o 22.361  4.1715 4985.02    1735.17   4985.02    1735.17   0.0000     0.0000    22.361  4.1715 ?       ?      0.000000       4.171502  
1 1 1 -13 -13 28 o 23.472  2.7897 5394.98    1239.85   5519.59    1764.25   5273.39    1742.77   23.580  4.0182 23.029  4.0674 0.5514240      5.717455  
1 1 1 -13 -13 29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 -12 1  o 25.216  2.3834 6194.87    1146.90   6194.87    1146.90   0.0000     0.0000    25.216  2.3834 ?       ?      0.000000       2.383394  
1 1 1 -13 -12 2  o 46.919  2.4567 21315.49   2218.32   21315.49   2218.32   0.0000     0.0000    46.919  2.4567 ?       ?      0.000000       2.456731  
1 1 1 -13 -12 3  o 50.411  2.4984 24599.34   2424.72   24599.34   2424.72   0.0000     0.0000    50.411  2.4984 ?       ?      0.000000       2.498380  
1 1 1 -13 -12 4  o 26.599  2.4279 6888.39    1233.41   6888.39    1233.41   0.0000     0.0000    26.599  2.4279 ?       ?      0.000000       2.427898  
1 1 1 -13 -12 5  o 37.046  2.3985 13307.78   1706.75   13307.78   1706.75   0.0000     0.0000    37.046  2.3985 ?       ?      0.000000       2.398474  
1 1 1 -13 -12 6  o 23.396  2.4996 5345.65    1111.91   5345.65    1111.91   0.0000     0.0000    23.396  2.4996 ?       ?      0.000000       2.499644  
1 1 1 -13 -12 7  o 36.025  2.4637 12590.20   1703.72   12590.20   1703.72   0.0000     0.0000    36.025  2.4637 ?       ?      0.000000       2.463701  
1 1 1 -13 -12 8  o 52.208  2.5284 26381.17   2541.73   26381.17   2541.73   0.0000     0.0000    52.208  2.5284 ?       ?      0.000000       2.528446  
1 1 1 -13 -12 9  o 30.811  2.4328 9223.53    1435.79   9223.53    1435.79   0.0000     0.0000    30.811  2.4328 ?       ?      0.000000       2.432760  
1 1 1 -13 -12 10 o 74.267  2.7967 53334.84   4004.03   53334.84   4004.03   0.0000     0.0000    74.267  2.7967 ?       ?      0.000000       2.796705  
1 1 1 -13 -12 11 o 87.190  3.0144 73494.20   5068.16   73494.20   5068.16   0.0000     0.0000    87.190  3.0144 ?       ?      0.000000       3.014444  
1 1 1 -13 -12 12 o 126.532 3.8650 154741.09  9433.50   154741.09  9433.50   0.0000     0.0000    126.532 3.8650 ?       ?      0.000000       3.865024  
1 1 1 -13 -12 13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 -12 14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 -12 15 o 74.785  2.7779 54078.42   4005.07   54078.42   4005.07   0.0000     0.0000    74.785  2.7779 ?       ?      0.000000       2.777942  
1 1 1 -13 -12 16 o 10.463  2.9192 1086.92    612.113   1086.92    612.113   0.0000     0.0000    10.463  2.9192 ?       ?      0.000000       2.919186  
1 1 1 -13 -12 17 o 40.316  1.8694 15728.77   1451.54   15728.77   1451.54   0.0000     0.0000    40.316  1.8694 ?       ?      0.000000       1.869401  
1 1 1 -13 -12 18 o 31.366  2.3144 9551.52    1392.03   9551.52    1392.03   0.0000     0.0000    31.366  2.3144 ?       ?      0.000000       2.314367  
1 1 1 -13 -12 19 o 58.732  2.2795 33357.77   2580.53   35959.51   4065.22   31601.85   3339.68   60.926  3.4694 57.127  3.0381 3.798965       4.611533  
1 1 1 -13 -12 20 o 100.690 3.2568 98001.08   6324.71   100517.30  8869.73   95398.24   9021.17   101.928 4.5172 99.284  4.7184 2.643944       6.532100  
1 1 1 -13 -12 21 o 27.262  2.4780 7235.58    1290.36   6776.86    1728.11   7813.60    1939.88   26.261  3.4941 28.212  3.6456 -1.950977      5.049651  
1 1 1 -13 -12 22 o 18.390  2.9696 3348.91    1018.73   4292.31    1398.14   2281.21    1487.40   20.784  3.6145 15.330  4.6332 5.454237       5.876272  
1 1 1 -13 -12 23 o 43.381  2.4996 18231.88   2085.19   20541.82   2891.67   15729.56   3009.68   46.007  3.2760 40.169  3.9299 5.837833       5.116335  
1 1 1 -13 -12 24 o 76.455  2.8528 56522.03   4204.73   59209.17   5846.80   53643.68   6051.24   78.210  3.8832 74.415  4.2281 3.794746       5.740738  
1 1 1 -13 -12 25 o 17.707  3.1588 3119.22    1040.56   3140.95    1480.66   3098.01    1462.65   17.686  4.3625 17.565  4.3378 0.1210213      6.152101  
1 1 1 -13 -12 26 o 9.7958  3.5960 731.567    891.529   1417.03    1412.18   277.339    1149.57   12.957  4.5538 9.5356  3.9097 3.421567       6.001956  
1 1 1 -13 -12 27 o 34.864  2.1662 11782.55   1451.30   12675.14   2366.64   11244.60   1837.30   36.067  3.4394 34.008  2.8229 2.059078       4.449500  
1 1 1 -13 -12 28 o 25.857  2.6620 6524.27    1310.31   5173.70    1856.23   7865.66    1849.90   22.764  4.3814 28.332  3.4522 -5.567875      5.578042  
1 1 1 -13 -12 29 o 72.868  2.8036 51347.56   3937.94   54299.71   5472.28   48176.86   5671.22   74.893  3.7959 70.511  4.1836 4.382187       5.648996  
1 1 1 -13 -11 1  o 32.416  2.3601 10200.53   1467.34   10200.53   1467.34   0.0000     0.0000    32.416  2.3601 ?       ?      0.000000       2.360056  
1 1 1 -13 -11 2  o 53.276  2.5116 27467.99   2576.84   27467.99   2576.84   0.0000     0.0000    53.276  2.5116 ?       ?      0.000000       2.511606  
1 1 1 -13 -11 3  o 109.552 3.4378 116002.30  7264.34   116002.30  7264.34   0.0000     0.0000    109.552 3.4378 ?       ?      0.000000       3.437832  
1 1 1 -13 -11 4  o 42.577  2.4481 17562.08   2004.47   17562.08   2004.47   0.0000     0.0000    42.577  2.4481 ?       ?      0.000000       2.448128  
1 1 1 -13 -11 5  o 14.197  3.1705 2023.69    847.310   2023.69    847.310   0.0000     0.0000    14.197  3.1705 ?       ?      0.000000       3.170546  
1 1 1 -13 -11 6  f 93.465  3.1313 84447.40   5644.02   84447.40   5644.02   0.0000     0.0000    93.465  3.1313 ?       ?      0.000000       3.131289  
1 1 1 -13 -11 7  o 43.063  2.4515 17964.60   2030.33   17964.60   2030.33   0.0000     0.0000    43.063  2.4515 ?       ?      0.000000       2.451480  
1 1 1 -13 -11 8  o 18.976  2.8090 3552.35    998.328   3552.35    998.328   0.0000     0.0000    18.976  2.8090 ?       ?      0.000000       2.809001  
1 1 1 -13 -11 9  o 29.016  2.4629 8188.29    1367.09   8188.29    1367.09   0.0000     0.0000    29.016  2.4629 ?       ?      0.000000       2.462907  
1 1 1 -13 -11 10 o 126.884 3.7770 155595.41  9244.88   155595.41  9244.88   0.0000     0.0000    126.884 3.7770 ?       ?      0.000000       3.777017  
1 1 1 -13 -11 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 -11 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 -11 13 o 71.031  2.7253 48790.04   3731.46   48790.04   3731.46   0.0000     0.0000    71.031  2.7253 ?       ?      0.000000       2.725267  
1 1 1 -13 -11 14 o 81.266  2.8896 63850.96   4527.72   63850.96   4527.72   0.0000     0.0000    81.266  2.8896 ?       ?      0.000000       2.889561  
1 1 1 -13 -11 15 o 51.406  2.4538 25574.67   2428.98   25574.67   2428.98   0.0000     0.0000    51.406  2.4538 ?       ?      0.000000       2.453797  
1 1 1 -13 -11 16 o 20.938  2.4453 4290.94    970.183   4290.94    970.183   0.0000     0.0000    20.938  2.4453 ?       ?      0.000000       2.445310  
1 1 1 -13 -11 17 o 46.230  2.4000 20692.36   2135.33   20692.36   2135.33   0.0000     0.0000    46.230  2.4000 ?       ?      0.000000       2.399960  
1 1 1 -13 -11 18 f 41.152  1.9488 16389.35   1544.41   16389.35   1544.41   0.0000     0.0000    41.152  1.9488 ?       ?      0.000000       1.948828  
1 1 1 -13 -11 19 o 53.410  1.9163 27580.27   1973.39   27393.31   2782.90   27769.36   2798.76   53.193  2.7180 53.558  2.7147 -0.3649788     3.841552  
1 1 1 -13 -11 20 o 44.589  1.9312 19233.73   1659.02   17184.00   2797.07   20346.18   2060.61   42.042  3.4760 45.844  2.3352 -3.801666      4.187596  
1 1 1 -13 -11 21 o 97.855  3.2091 92562.09   6056.32   92529.63   8454.78   92596.29   8679.49   97.788  4.4890 97.817  4.6076 -0.2978516E-01 6.432785  
1 1 1 -13 -11 22 o 48.921  2.2258 23157.72   2097.35   21657.83   2644.39   25701.29   3443.64   47.270  2.9109 51.474  3.4848 -4.203598      4.540552  
1 1 1 -13 -11 23 o 44.050  2.4861 18795.99   2106.30   19220.61   2914.50   18331.75   3047.45   44.484  3.4188 43.417  3.6689 1.067383       5.014836  
1 1 1 -13 -11 24 o 51.079  2.5305 25255.34   2488.44   25579.80   3445.87   24901.71   3597.39   51.351  3.4956 50.647  3.7035 0.7031631      5.092655  
1 1 1 -13 -11 25 o 32.053  2.2691 9970.22    1395.48   8466.88    1778.01   12381.86   2251.96   29.441  3.1775 35.656  3.3081 -6.215307      4.586939  
1 1 1 -13 -11 26 o 35.127  2.4956 11974.60   1681.91   11801.05   2336.58   12161.22   2422.93   34.781  3.5274 35.305  3.6042 -0.5243950     5.043053  
1 1 1 -13 -11 27 o 26.635  3.8295 6990.93    1913.24   0.0000     0.0000    6990.93    1913.24   ?       ?      26.635  3.8295 0.000000       3.829456  
1 1 1 -13 -11 28 o 17.191  3.1253 2942.88    999.402   4011.84    1493.84   2076.78    1344.64   20.028  4.0022 14.617  4.4025 5.411753       5.949765  
1 1 1 -13 -11 29 o 46.487  2.5153 20928.14   2249.75   21719.15   3126.62   20078.91   3239.65   47.301  3.4464 45.448  3.7237 1.852890       5.073794  
1 1 1 -13 -11 30 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 -10 1  o 73.162  2.7921 51761.73   3937.74   51761.73   3937.74   0.0000     0.0000    73.162  2.7921 ?       ?      0.000000       2.792069  
1 1 1 -13 -10 2  o 105.633 3.3649 107855.70  6855.69   107855.70  6855.69   0.0000     0.0000    105.633 3.3649 ?       ?      0.000000       3.364916  
1 1 1 -13 -10 3  o 120.529 3.6590 140404.20  8506.99   140404.20  8506.99   0.0000     0.0000    120.529 3.6590 ?       ?      0.000000       3.658972  
1 1 1 -13 -10 4  o 40.944  2.4209 16243.79   1905.71   16243.79   1905.71   0.0000     0.0000    40.944  2.4209 ?       ?      0.000000       2.420938  
1 1 1 -13 -10 5  o 28.059  2.4565 7660.56    1317.72   7660.56    1317.72   0.0000     0.0000    28.059  2.4565 ?       ?      0.000000       2.456514  
1 1 1 -13 -10 6  o 39.477  2.4308 15105.23   1844.18   15105.23   1844.18   0.0000     0.0000    39.477  2.4308 ?       ?      0.000000       2.430768  
1 1 1 -13 -10 7  o 87.514  3.0290 74040.74   5111.58   74040.74   5111.58   0.0000     0.0000    87.514  3.0290 ?       ?      0.000000       3.029043  
1 1 1 -13 -10 8  o 75.147  2.8222 54605.48   4088.49   54605.48   4088.49   0.0000     0.0000    75.147  2.8222 ?       ?      0.000000       2.822235  
1 1 1 -13 -10 9  o 69.675  2.7350 46948.43   3672.94   46948.43   3672.94   0.0000     0.0000    69.675  2.7350 ?       ?      0.000000       2.734966  
1 1 1 -13 -10 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 -10 11 o 111.484 3.4653 120128.80  7451.83   120128.80  7451.83   0.0000     0.0000    111.484 3.4653 ?       ?      0.000000       3.465350  
1 1 1 -13 -10 12 o 92.817  3.0987 83279.23   5546.58   83279.23   5546.58   0.0000     0.0000    92.817  3.0987 ?       ?      0.000000       3.098691  
1 1 1 -13 -10 13 o 73.789  2.7673 52649.81   3936.53   52649.81   3936.53   0.0000     0.0000    73.789  2.7673 ?       ?      0.000000       2.767325  
1 1 1 -13 -10 14 o 39.426  2.3534 15062.57   1783.73   15062.57   1783.73   0.0000     0.0000    39.426  2.3534 ?       ?      0.000000       2.353442  
1 1 1 -13 -10 15 o 54.547  2.4922 28790.48   2618.38   28790.48   2618.38   0.0000     0.0000    54.547  2.4922 ?       ?      0.000000       2.492188  
1 1 1 -13 -10 16 o 97.535  3.1809 91955.63   5983.58   91955.63   5983.58   0.0000     0.0000    97.535  3.1809 ?       ?      0.000000       3.180929  
1 1 1 -13 -10 17 o 30.649  2.3306 9122.97    1369.13   9122.97    1369.13   0.0000     0.0000    30.649  2.3306 ?       ?      0.000000       2.330604  
1 1 1 -13 -10 18 o 57.238  2.5214 31696.87   2780.30   31696.87   2780.30   0.0000     0.0000    57.238  2.5214 ?       ?      0.000000       2.521400  
1 1 1 -13 -10 19 o 30.032  1.8911 8743.30    1091.20   10431.40   1932.99   7953.72    1321.99   32.722  3.0957 28.598  2.4162 4.123411       3.927006  
1 1 1 -13 -10 20 o 43.965  2.0010 18703.00   1694.48   17884.09   2068.15   20375.36   2955.50   42.963  2.5035 45.813  3.3640 -2.849331      4.193299  
1 1 1 -13 -10 21 o 59.925  2.6144 34740.64   3018.25   40114.48   4225.71   29143.75   4312.52   64.364  3.4118 54.784  4.1060 9.579411       5.338479  
1 1 1 -13 -10 22 o 62.500  2.4363 37775.89   2935.01   36848.50   3810.19   39129.19   4602.68   61.691  3.2091 63.546  3.7674 -1.854862      4.948956  
1 1 1 -13 -10 23 o 41.232  2.1567 16460.92   1711.36   19266.56   2775.30   14739.54   2173.86   44.550  3.2481 38.961  2.9102 5.588985       4.361063  
1 1 1 -13 -10 24 o 17.991  3.0628 3212.96    1026.06   2840.81    1431.88   3605.75    1471.05   16.840  4.3667 18.957  4.1349 -2.116304      6.013747  
1 1 1 -13 -10 25 o 46.413  2.1962 20847.24   1962.95   21035.47   2478.36   20530.40   3215.45   46.592  2.7668 45.966  3.6523 0.6265297      4.581966  
1 1 1 -13 -10 26 o 12.706  3.5296 1604.09    896.991   1773.82    1294.69   1447.41    1243.91   13.698  4.3536 12.701  4.2813 0.9963646      6.106015  
1 1 1 -13 -10 27 o 66.090  2.7009 42247.32   3439.96   45516.25   4770.63   38706.80   4964.84   68.562  3.6158 63.181  4.0910 5.380684       5.459893  
1 1 1 -13 -10 28 o 25.145  2.6669 6174.01    1275.32   5805.00    1795.96   6549.34    1811.29   24.202  3.9808 25.774  3.7487 -1.572504      5.468068  
1 1 1 -13 -10 29 o 32.210  2.5529 10080.97   1575.06   11808.66   2207.38   8288.91    2248.13   34.812  3.3236 29.008  4.1295 5.804043       5.300908  
1 1 1 -13 -10 30 o 34.047  2.2429 11242.07   1466.55   12230.17   1884.75   9725.70    2334.83   35.481  2.7726 31.493  3.9238 3.987490       4.804506  
1 1 1 -13 -9  1  o 115.527 3.5568 128997.60  7926.07   128997.60  7926.07   0.0000     0.0000    115.527 3.5568 ?       ?      0.000000       3.556810  
1 1 1 -13 -9  2  o 44.115  2.4336 18848.80   2065.24   18848.80   2065.24   0.0000     0.0000    44.115  2.4336 ?       ?      0.000000       2.433568  
1 1 1 -13 -9  3  o 134.408 3.9461 174590.80  10231.85  174590.80  10231.85  0.0000     0.0000    134.408 3.9461 ?       ?      0.000000       3.946128  
1 1 1 -13 -9  4  o 64.643  2.6632 40418.24   3317.55   40418.24   3317.55   0.0000     0.0000    64.643  2.6632 ?       ?      0.000000       2.663164  
1 1 1 -13 -9  5  o 143.331 4.1404 198536.00  11448.65  198536.00  11448.65  0.0000     0.0000    143.331 4.1404 ?       ?      0.000000       4.140390  
1 1 1 -13 -9  6  o 89.028  3.0555 76623.29   5245.52   76623.29   5245.52   0.0000     0.0000    89.028  3.0555 ?       ?      0.000000       3.055474  
1 1 1 -13 -9  7  o 57.598  2.5888 32098.46   2872.29   32098.46   2872.29   0.0000     0.0000    57.598  2.5888 ?       ?      0.000000       2.588841  
1 1 1 -13 -9  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 -9  9  o 162.992 4.5526 256726.50  14316.21  256726.50  14316.21  0.0000     0.0000    162.992 4.5526 ?       ?      0.000000       4.552582  
1 1 1 -13 -9  10 o 74.206  2.7766 53245.48   3972.09   53245.48   3972.09   0.0000     0.0000    74.206  2.7766 ?       ?      0.000000       2.776634  
1 1 1 -13 -9  11 o 61.971  2.5922 37147.98   3095.49   37147.98   3095.49   0.0000     0.0000    61.971  2.5922 ?       ?      0.000000       2.592221  
1 1 1 -13 -9  12 o 138.202 4.0071 184584.09  10683.65  184584.09  10683.65  0.0000     0.0000    138.202 4.0071 ?       ?      0.000000       4.007135  
1 1 1 -13 -9  13 o 120.789 3.6409 141009.20  8483.45   141009.20  8483.45   0.0000     0.0000    120.789 3.6409 ?       ?      0.000000       3.640930  
1 1 1 -13 -9  14 o 45.804  2.0235 20297.58   1785.53   20297.58   1785.53   0.0000     0.0000    45.804  2.0235 ?       ?      0.000000       2.023542  
1 1 1 -13 -9  15 o 54.016  2.1733 28219.73   2262.46   28219.73   2262.46   0.0000     0.0000    54.016  2.1733 ?       ?      0.000000       2.173271  
1 1 1 -13 -9  16 o 125.672 3.8677 152647.30  9375.72   152647.30  9375.72   0.0000     0.0000    125.672 3.8677 ?       ?      0.000000       3.867703  
1 1 1 -13 -9  17 o 88.504  3.0134 75723.95   5143.08   75723.95   5143.08   0.0000     0.0000    88.504  3.0134 ?       ?      0.000000       3.013437  
1 1 1 -13 -9  18 o 143.558 4.3068 199178.80  11926.79  199178.80  11926.79  0.0000     0.0000    143.558 4.3068 ?       ?      0.000000       4.306842  
1 1 1 -13 -9  19 o 42.067  3.3325 17194.68   2685.21   17194.68   2685.21   0.0000     0.0000    42.067  3.3325 ?       ?      0.000000       3.332505  
1 1 1 -13 -9  20 o 9.0404  2.9692 753.221    599.137   483.772    879.678   986.362    818.266   9.0459  3.5142 10.419  3.4719 -1.372710      4.939992  
1 1 1 -13 -9  21 o 32.309  2.3394 10132.58   1449.82   9977.36    2004.82   10302.75   2099.13   31.975  3.2937 32.488  3.3958 -0.5121498     4.730746  
1 1 1 -13 -9  22 o 46.405  2.1428 20837.89   1915.13   23692.59   2408.40   15928.36   3158.41   49.470  2.5293 40.407  4.1043 9.062698       4.821102  
1 1 1 -13 -9  23 o 83.974  2.9527 68174.63   4780.92   65416.45   6650.41   71124.64   6877.81   82.201  4.2033 85.723  4.1670 -3.522163      5.918741  
1 1 1 -13 -9  24 o 47.765  2.4888 22090.34   2287.92   21388.12   3161.30   22862.69   3315.41   46.932  3.5134 48.528  3.5624 -1.596069      5.003484  
1 1 1 -13 -9  25 o 40.576  2.4568 15956.00   1916.13   13740.80   2649.88   18383.62   2774.02   37.541  3.7032 43.506  3.3269 -5.965260      4.978145  
1 1 1 -13 -9  26 o 15.910  3.2397 2533.69    961.584   2647.46    1396.94   2431.24    1325.63   16.281  4.3572 15.623  4.2718 0.6576633      6.101969  
1 1 1 -13 -9  27 o 16.708  3.1736 2785.46    986.565   1632.32    1398.80   3926.84    1391.65   13.481  4.5400 19.838  3.7703 -6.356634      5.901448  
1 1 1 -13 -9  28 o 35.576  2.4852 12280.55   1696.70   13262.71   2351.45   11213.82   2450.60   36.911  3.3347 33.864  3.8134 3.046364       5.065792  
1 1 1 -13 -9  29 o 8.5293  3.3811 365.703    828.477   -132.4262  1439.66   612.341    1013.03   9.8144  4.2178 9.8501  3.7860 -0.3568459E-01 5.667771  
1 1 1 -13 -9  30 o 11.843  3.5244 1369.51    865.668   628.797    1273.47   2005.82    1180.31   10.722  4.2100 14.252  4.0805 -3.529721      5.862990  
1 1 1 -13 -8  1  o 33.242  2.4303 10727.55   1549.42   10727.55   1549.42   0.0000     0.0000    33.242  2.4303 ?       ?      0.000000       2.430284  
1 1 1 -13 -8  2  o 33.609  2.4419 10964.52   1574.09   10964.52   1574.09   0.0000     0.0000    33.609  2.4419 ?       ?      0.000000       2.441857  
1 1 1 -13 -8  3  o 100.735 3.2713 98087.92   6355.51   98087.92   6355.51   0.0000     0.0000    100.735 3.2713 ?       ?      0.000000       3.271280  
1 1 1 -13 -8  4  o 75.171  2.8229 54640.50   4090.76   54640.50   4090.76   0.0000     0.0000    75.171  2.8229 ?       ?      0.000000       2.822901  
1 1 1 -13 -8  5  o 129.363 3.8379 161733.41  9577.46   161733.41  9577.46   0.0000     0.0000    129.363 3.8379 ?       ?      0.000000       3.837886  
1 1 1 -13 -8  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 -8  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 -8  8  o 69.159  2.7014 46254.49   3601.09   46254.49   3601.09   0.0000     0.0000    69.159  2.7014 ?       ?      0.000000       2.701433  
1 1 1 -13 -8  9  o 124.946 3.8258 150887.50  9220.76   150887.50  9220.76   0.0000     0.0000    124.946 3.8258 ?       ?      0.000000       3.825830  
1 1 1 -13 -8  10 o 123.012 3.6896 146245.41  8755.25   146245.41  8755.25   0.0000     0.0000    123.012 3.6896 ?       ?      0.000000       3.689640  
1 1 1 -13 -8  11 o 129.626 3.8256 162392.09  9566.37   162392.09  9566.37   0.0000     0.0000    129.626 3.8256 ?       ?      0.000000       3.825600  
1 1 1 -13 -8  12 o 209.663 5.9499 424809.50  24067.11  424809.50  24067.11  0.0000     0.0000    209.663 5.9499 ?       ?      0.000000       5.949922  
1 1 1 -13 -8  13 o 125.735 3.7417 152789.91  9075.57   152789.91  9075.57   0.0000     0.0000    125.735 3.7417 ?       ?      0.000000       3.741730  
1 1 1 -13 -8  14 o 108.885 3.3984 114592.80  7137.43   114592.80  7137.43   0.0000     0.0000    108.885 3.3984 ?       ?      0.000000       3.398417  
1 1 1 -13 -8  15 o 69.103  2.6886 46179.99   3581.12   46179.99   3581.12   0.0000     0.0000    69.103  2.6886 ?       ?      0.000000       2.688563  
1 1 1 -13 -8  16 o 72.300  2.7380 50547.21   3816.03   50547.21   3816.03   0.0000     0.0000    72.300  2.7380 ?       ?      0.000000       2.737980  
1 1 1 -13 -8  17 o 135.253 3.9349 176790.00  10267.02  176790.00  10267.02  0.0000     0.0000    135.253 3.9349 ?       ?      0.000000       3.934879  
1 1 1 -13 -8  18 o 121.339 3.6458 142296.59  8533.63   142296.59  8533.63   0.0000     0.0000    121.339 3.6458 ?       ?      0.000000       3.645823  
1 1 1 -13 -8  19 o 14.805  3.7905 2197.39    1088.30   2197.39    1088.30   0.0000     0.0000    14.805  3.7905 ?       ?      0.000000       3.790503  
1 1 1 -13 -8  20 o 49.489  2.4523 23707.29   2336.49   25387.22   3243.88   21896.10   3368.23   51.169  3.3003 47.475  3.7030 3.693764       4.960240  
1 1 1 -13 -8  21 o 28.859  2.3503 8095.37    1298.56   8503.04    1797.61   7650.48    1877.89   29.501  3.2068 27.922  3.5637 1.579367       4.794068  
1 1 1 -13 -8  22 o 53.909  2.2276 28110.18   2314.11   30049.48   2960.65   25065.04   3709.96   55.717  2.7601 50.806  3.8089 4.910561       4.703787  
1 1 1 -13 -8  23 o 48.966  2.4972 23212.20   2353.67   21424.22   3259.55   25160.10   3402.20   46.964  3.6218 50.927  3.4802 -3.962597      5.022894  
1 1 1 -13 -8  24 o 20.152  2.7681 3994.89    1048.83   4284.49    1417.77   3644.82    1558.78   20.757  3.6711 19.050  4.3349 1.706837       5.680534  
1 1 1 -13 -8  25 o 30.999  2.5011 9339.24    1484.58   9227.04    2051.88   9462.50    2150.63   30.711  3.5234 31.091  3.6514 -0.3797398     5.074093  
1 1 1 -13 -8  26 o 80.587  2.8192 62785.42   4380.71   64591.20   5934.55   60623.37   6493.65   81.700  3.7714 79.121  4.2656 2.579803       5.693758  
1 1 1 -13 -8  27 o 23.639  2.7066 5466.42    1213.35   5616.15    1698.87   5310.52    1733.52   23.818  3.8227 23.117  4.0294 0.7013035      5.554193  
1 1 1 -13 -8  28 o 9.7721  3.5318 759.606    855.211   830.783    1338.77   710.538    1111.57   11.373  4.3571 10.415  3.9751 0.9577265      5.897957  
1 1 1 -13 -8  29 o 23.910  2.4163 5576.74    1100.47   5253.77    1711.90   5804.20    1436.64   22.994  4.0003 24.317  3.1319 -1.322660      5.080434  
1 1 1 -13 -8  30 o 66.750  2.3513 43076.34   3026.30   42537.84   4291.63   43608.98   4268.14   66.287  3.3635 67.122  3.3028 -0.8345337     4.713943  
1 1 1 -13 -7  1  o 101.993 3.2985 100553.30  6488.50   100553.30  6488.50   0.0000     0.0000    101.993 3.2985 ?       ?      0.000000       3.298485  
1 1 1 -13 -7  2  o 88.920  3.0627 76438.30   5251.56   76438.30   5251.56   0.0000     0.0000    88.920  3.0627 ?       ?      0.000000       3.062732  
1 1 1 -13 -7  3  o 52.721  2.5284 26901.17   2566.81   26901.17   2566.81   0.0000     0.0000    52.721  2.5284 ?       ?      0.000000       2.528394  
1 1 1 -13 -7  4  o 93.814  3.1453 85079.98   5690.47   85079.98   5690.47   0.0000     0.0000    93.814  3.1453 ?       ?      0.000000       3.145308  
1 1 1 -13 -7  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 -7  6  o 139.607 4.0475 188356.09  10901.00  188356.09  10901.00  0.0000     0.0000    139.607 4.0475 ?       ?      0.000000       4.047509  
1 1 1 -13 -7  7  o 14.196  2.5593 2005.95    675.842   2005.95    675.842   0.0000     0.0000    14.196  2.5593 ?       ?      0.000000       2.559284  
1 1 1 -13 -7  8  o 37.677  1.8541 13740.77   1344.93   13740.77   1344.93   0.0000     0.0000    37.677  1.8541 ?       ?      0.000000       1.854061  
1 1 1 -13 -7  9  o 68.874  2.6886 45873.98   3569.20   45873.98   3569.20   0.0000     0.0000    68.874  2.6886 ?       ?      0.000000       2.688580  
1 1 1 -13 -7  10 o 64.152  2.6193 39805.54   3238.31   39805.54   3238.31   0.0000     0.0000    64.152  2.6193 ?       ?      0.000000       2.619350  
1 1 1 -13 -7  11 o 18.879  2.4666 3500.10    877.818   3500.10    877.818   0.0000     0.0000    18.879  2.4666 ?       ?      0.000000       2.466636  
1 1 1 -13 -7  12 o 103.211 3.2908 102965.40  6550.90   102965.40  6550.90   0.0000     0.0000    103.211 3.2908 ?       ?      0.000000       3.290802  
1 1 1 -13 -7  13 o 65.570  2.6394 41582.62   3335.47   41582.62   3335.47   0.0000     0.0000    65.570  2.6394 ?       ?      0.000000       2.639436  
1 1 1 -13 -7  14 o 244.994 6.8907 580034.69  32569.91  580034.69  32569.91  0.0000     0.0000    244.994 6.8907 ?       ?      0.000000       6.890695  
1 1 1 -13 -7  15 o 47.029  2.4121 21412.78   2183.47   21412.78   2183.47   0.0000     0.0000    47.029  2.4121 ?       ?      0.000000       2.412149  
1 1 1 -13 -7  16 o 33.704  1.8713 11002.83   1213.28   11002.83   1213.28   0.0000     0.0000    33.704  1.8713 ?       ?      0.000000       1.871348  
1 1 1 -13 -7  17 o 43.488  2.3779 18316.45   1989.44   18316.45   1989.44   0.0000     0.0000    43.488  2.3779 ?       ?      0.000000       2.377850  
1 1 1 -13 -7  18 o 153.438 4.3298 227514.09  12817.22  227514.09  12817.22  0.0000     0.0000    153.438 4.3298 ?       ?      0.000000       4.329792  
1 1 1 -13 -7  19 o 12.962  2.7537 1684.45    668.036   1684.45    668.036   0.0000     0.0000    12.962  2.7537 ?       ?      0.000000       2.753724  
1 1 1 -13 -7  20 o 17.633  2.2761 3052.30    757.019   3396.34    1215.56   2834.33    967.560   18.445  3.5412 16.869  3.0836 1.575539       4.695606  
1 1 1 -13 -7  21 o 127.923 3.7882 158153.00  9348.35   156125.59  13108.49  160251.41  13335.57  127.043 5.3548 128.713 5.3767 -1.669731      7.588367  
1 1 1 -13 -7  22 o 80.576  2.7772 62767.07   4315.13   60686.77   5818.73   65309.25   6432.33   79.185  3.8162 82.140  4.0676 -2.955101      5.577534  
1 1 1 -13 -7  23 o 131.919 3.8816 168187.50  9878.27   172021.09  13848.63  164216.59  14094.59  133.363 5.3881 130.288 5.6148 3.075058       7.781905  
1 1 1 -13 -7  24 o 25.003  2.6363 6103.57    1253.81   6376.07    1745.19   5812.88    1802.52   25.437  3.6577 24.217  3.9932 1.219894       5.415213  
1 1 1 -13 -7  25 o 81.077  2.8135 63549.57   4398.55   57838.90   5951.53   70423.37   6529.55   77.291  4.0008 85.308  3.9743 -8.016571      5.639305  
1 1 1 -13 -7  26 o 140.451 4.2284 190652.41  11456.06  199535.30  15397.56  179638.09  17145.68  143.643 5.5611 136.239 6.5357 7.404495       8.581444  
1 1 1 -13 -7  27 o 40.612  2.1203 15969.48   1657.17   17320.47   2076.71   13601.11   2749.64   42.275  2.5556 37.331  3.8701 4.944725       4.637733  
1 1 1 -13 -7  28 o 52.639  2.5253 26816.95   2559.67   26978.81   3537.36   26639.05   3708.54   52.743  3.4925 52.395  3.6887 0.3480606      5.079787  
1 1 1 -13 -7  29 o 64.768  2.6791 40575.14   3343.77   44303.13   4635.95   36532.79   4827.46   67.642  3.5614 61.373  4.0964 6.269112       5.428135  
1 1 1 -13 -7  30 o 65.515  2.6960 41516.27   3403.77   46102.41   4722.20   36556.78   4910.65   69.006  3.5555 61.388  4.1668 7.617558       5.477564  
1 1 1 -13 -7  31 o 35.074  2.4961 11939.22   1679.69   13569.60   2334.60   10189.57   2418.49   37.344  3.2701 32.242  3.9678 5.102734       5.141641  
1 1 1 -13 -6  1  o 204.730 5.4948 405020.81  21705.72  427354.81  30703.75  382707.81  30689.31  210.239 7.5746 198.922 8.0050 11.31691       11.02066  
1 1 1 -13 -6  2  o 86.982  3.0251 73144.57   5073.80   73144.57   5073.80   0.0000     0.0000    86.982  3.0251 ?       ?      0.000000       3.025079  
1 1 1 -13 -6  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 -6  4  o 69.370  2.7433 46539.55   3667.91   46539.55   3667.91   0.0000     0.0000    69.370  2.7433 ?       ?      0.000000       2.743304  
1 1 1 -13 -6  5  o 17.925  1.8348 3134.89    626.178   3134.89    626.178   0.0000     0.0000    17.925  1.8348 ?       ?      0.000000       1.834784  
1 1 1 -13 -6  6  f 181.462 4.9670 318198.50  17390.09  318198.50  17390.09  0.0000     0.0000    181.462 4.9670 ?       ?      0.000000       4.967000  
1 1 1 -13 -6  7  o 81.981  2.9060 64978.50   4593.55   64978.50   4593.55   0.0000     0.0000    81.981  2.9060 ?       ?      0.000000       2.905988  
1 1 1 -13 -6  8  o 49.568  2.4314 23782.20   2320.44   23782.20   2320.44   0.0000     0.0000    49.568  2.4314 ?       ?      0.000000       2.431439  
1 1 1 -13 -6  9  o 154.354 4.3566 230240.80  12973.63  230240.80  12973.63  0.0000     0.0000    154.354 4.3566 ?       ?      0.000000       4.356605  
1 1 1 -13 -6  10 o 67.467  2.4515 44010.10   3188.81   44010.10   3188.81   0.0000     0.0000    67.467  2.4515 ?       ?      0.000000       2.451499  
1 1 1 -13 -6  11 o 78.902  2.8472 60192.29   4331.29   60192.29   4331.29   0.0000     0.0000    78.902  2.8472 ?       ?      0.000000       2.847165  
1 1 1 -13 -6  12 o 56.416  2.5127 30793.98   2730.71   30793.98   2730.71   0.0000     0.0000    56.416  2.5127 ?       ?      0.000000       2.512662  
1 1 1 -13 -6  13 f 58.344  2.2570 32918.90   2538.28   32918.90   2538.28   0.0000     0.0000    58.344  2.2570 ?       ?      0.000000       2.257003  
1 1 1 -13 -6  14 o 72.561  3.8874 50985.81   5427.58   50985.81   5427.58   0.0000     0.0000    72.561  3.8874 ?       ?      0.000000       3.887432  
1 1 1 -13 -6  15 o 134.540 4.0566 174943.20  10527.96  174943.20  10527.96  0.0000     0.0000    134.540 4.0566 ?       ?      0.000000       4.056575  
1 1 1 -13 -6  16 o 117.125 3.5575 132586.59  8037.44   132586.59  8037.44   0.0000     0.0000    117.125 3.5575 ?       ?      0.000000       3.557475  
1 1 1 -13 -6  17 o 129.403 3.8115 161831.80  9514.65   161831.80  9514.65   0.0000     0.0000    129.403 3.8115 ?       ?      0.000000       3.811475  
1 1 1 -13 -6  18 o 51.243  2.4494 25413.73   2416.98   25413.73   2416.98   0.0000     0.0000    51.243  2.4494 ?       ?      0.000000       2.449427  
1 1 1 -13 -6  19 o 61.128  2.5665 36145.22   3023.01   36145.22   3023.01   0.0000     0.0000    61.128  2.5665 ?       ?      0.000000       2.566458  
1 1 1 -13 -6  20 o 83.754  4.1129 67898.05   6632.21   67898.05   6632.21   0.0000     0.0000    83.754  4.1129 ?       ?      0.000000       4.112948  
1 1 1 -13 -6  21 o 115.518 3.5309 128975.20  7867.90   126138.30  11021.08  131923.70  11235.80  114.184 5.0101 116.779 4.9936 -2.594841      7.073693  
1 1 1 -13 -6  22 o 34.258  2.3243 11384.65   1528.62   9297.60    2111.99   13680.87   2215.30   30.819  3.6173 37.514  3.0850 -6.695192      4.754179  
1 1 1 -13 -6  23 o 80.255  2.7869 62267.68   4312.74   61506.88   5846.80   63175.61   6387.25   79.720  3.8087 80.782  4.1077 -1.061981      5.601745  
1 1 1 -13 -6  24 o 74.945  2.8120 54312.16   4062.67   57361.59   5643.32   51031.45   5853.42   76.980  3.8078 72.576  4.1941 4.404022       5.664788  
1 1 1 -13 -6  25 o 88.756  3.0450 76155.83   5211.52   81995.78   7250.73   69914.48   7495.78   92.059  4.0885 84.967  4.5851 7.091980       6.143219  
1 1 1 -13 -6  26 o 100.064 3.2504 96786.64   6272.88   91958.25   8810.70   101749.90  8932.96   97.475  4.6943 102.552 4.5216 -5.077507      6.517716  
1 1 1 -13 -6  27 o 39.747  2.4495 15312.96   1871.09   14904.25   2588.09   15760.50   2708.25   39.135  3.4600 40.247  3.5198 -1.111809      4.935646  
1 1 1 -13 -6  28 o 74.821  2.7911 54130.94   4025.98   50843.75   5582.33   57693.90   5811.78   72.453  4.0052 77.198  3.9110 -4.745430      5.597988  
1 1 1 -13 -6  29 f 110.572 3.4372 118170.70  7330.71   116826.40  10231.05  119588.90  10508.92  109.888 4.8328 111.179 4.9066 -1.290871      6.886992  
1 1 1 -13 -6  30 o 33.647  2.4876 10991.50   1604.99   10515.44   2240.71   11493.12   2300.05   32.804  3.5959 34.320  3.5201 -1.516434      5.032017  
1 1 1 -13 -6  31 o 9.3443  3.2049 766.214    697.411   878.619    1386.90   728.171    806.843   11.616  4.4386 9.5287  3.4322 2.086794       5.610802  
1 1 1 -13 -5  1  o 202.724 7.7191 397409.91  30165.37  397409.91  30165.37  0.0000     0.0000    202.724 7.7191 ?       ?      0.000000       7.719127  
1 1 1 -13 -5  2  o 172.156 6.7329 286621.00  22341.80  0.0000     0.0000    286621.00  22341.80  ?       ?      172.156 6.7329 0.000000       6.732935  
1 1 1 -13 -5  3  o 160.081 6.3449 247833.30  19576.46  247833.30  19576.46  0.0000     0.0000    160.081 6.3449 ?       ?      0.000000       6.344923  
1 1 1 -13 -5  4  o 57.681  2.5379 32188.90   2820.18   32188.90   2820.18   0.0000     0.0000    57.681  2.5379 ?       ?      0.000000       2.537923  
1 1 1 -13 -5  5  o 152.801 4.3384 225631.70  12789.25  225631.70  12789.25  0.0000     0.0000    152.801 4.3384 ?       ?      0.000000       4.338404  
1 1 1 -13 -5  6  o 118.218 3.6010 135074.59  8211.61   135074.59  8211.61   0.0000     0.0000    118.218 3.6010 ?       ?      0.000000       3.600969  
1 1 1 -13 -5  7  o 102.407 3.2772 101367.80  6472.86   101367.80  6472.86   0.0000     0.0000    102.407 3.2772 ?       ?      0.000000       3.277164  
1 1 1 -13 -5  8  f 106.395 3.3534 109413.80  6881.74   109413.80  6881.74   0.0000     0.0000    106.395 3.3534 ?       ?      0.000000       3.353442  
1 1 1 -13 -5  9  o 166.327 4.6185 267336.09  14820.84  267336.09  14820.84  0.0000     0.0000    166.327 4.6185 ?       ?      0.000000       4.618513  
1 1 1 -13 -5  10 f 81.811  2.8958 64708.61   4567.98   64708.61   4567.98   0.0000     0.0000    81.811  2.8958 ?       ?      0.000000       2.895818  
1 1 1 -13 -5  11 o 206.841 5.5434 413414.09  22123.18  413414.09  22123.18  0.0000     0.0000    206.841 5.5434 ?       ?      0.000000       5.543354  
1 1 1 -13 -5  12 o 88.505  3.0133 75725.25   5142.90   75725.25   5142.90   0.0000     0.0000    88.505  3.0133 ?       ?      0.000000       3.013306  
1 1 1 -13 -5  13 o 148.792 4.2299 213947.70  12142.25  213947.70  12142.25  0.0000     0.0000    148.792 4.2299 ?       ?      0.000000       4.229919  
1 1 1 -13 -5  14 o 120.499 3.7183 140340.00  8642.46   140340.00  8642.46   0.0000     0.0000    120.499 3.7183 ?       ?      0.000000       3.718292  
1 1 1 -13 -5  15 o 146.959 4.1853 208710.00  11866.07  208710.00  11866.07  0.0000     0.0000    146.959 4.1853 ?       ?      0.000000       4.185274  
1 1 1 -13 -5  16 o 76.622  2.8012 56765.84   4138.01   56765.84   4138.01   0.0000     0.0000    76.622  2.8012 ?       ?      0.000000       2.801170  
1 1 1 -13 -5  17 o 130.112 3.9650 163621.30  9951.47   163621.30  9951.47   0.0000     0.0000    130.112 3.9650 ?       ?      0.000000       3.965027  
1 1 1 -13 -5  18 o 141.153 4.0558 192546.50  11044.59  192546.50  11044.59  0.0000     0.0000    141.153 4.0558 ?       ?      0.000000       4.055847  
1 1 1 -13 -5  19 o 88.082  2.9276 74998.58   4973.01   74998.58   4973.01   0.0000     0.0000    88.082  2.9276 ?       ?      0.000000       2.927564  
1 1 1 -13 -5  20 o 259.449 7.3102 650501.19  36591.50  650501.19  36591.50  0.0000     0.0000    259.449 7.3102 ?       ?      0.000000       7.310243  
1 1 1 -13 -5  21 o 54.672  3.4824 28979.39   3657.71   28979.39   3657.71   0.0000     0.0000    54.672  3.4824 ?       ?      0.000000       3.482387  
1 1 1 -13 -5  22 o 24.011  2.3692 5621.31    1084.32   3972.58    1500.67   7422.46    1568.50   19.924  4.0385 27.563  2.9947 -7.638824      5.027749  
1 1 1 -13 -5  23 o 49.526  2.4214 23741.54   2308.92   21840.10   3192.03   25828.18   3343.86   47.429  3.5098 51.608  3.3735 -4.179752      4.868218  
1 1 1 -13 -5  24 o 84.777  2.9476 69483.77   4818.57   63852.90   6704.94   75498.26   6929.57   81.205  4.2907 88.330  4.0732 -7.124390      5.916170  
1 1 1 -13 -5  25 o 30.017  2.4832 8759.98    1426.64   7709.02    1971.95   9914.15    2066.51   28.007  3.7391 31.860  3.4116 -3.852997      5.061652  
1 1 1 -13 -5  26 o 110.573 3.4333 118171.80  7322.52   117674.30  10219.49  118696.80  10497.30  110.288 4.8097 110.762 4.9197 -0.4742279     6.880177  
1 1 1 -13 -5  27 o 27.450  2.5370 7337.75    1329.69   6034.00    1850.73   8728.80    1911.69   24.680  4.0214 29.876  3.3721 -5.196562      5.248114  
1 1 1 -13 -5  28 o 51.477  2.0050 25626.33   1989.44   27190.54   2824.98   24087.31   2802.13   52.993  2.7700 49.860  2.9229 3.133106       4.026960  
1 1 1 -13 -5  29 o 57.039  2.2664 31464.53   2491.51   30319.55   3871.95   32273.65   3254.90   55.919  3.6046 57.739  2.9286 -1.819386      4.644352  
1 1 1 -13 -5  30 o 22.086  4.0153 4857.33    1649.57   4857.33    1649.57   0.0000     0.0000    22.086  4.0153 ?       ?      0.000000       4.015253  
1 1 1 -13 -5  31 o 18.545  3.4547 3428.38    1191.74   0.0000     0.0000    3428.38    1191.74   ?       ?      18.545  3.4547 0.000000       3.454710  
1 1 1 -13 -4  1  o 105.818 3.3727 108232.30  6883.53   110063.70  9806.71   106453.60  9664.42   106.657 4.7732 104.889 4.7837 1.767822       6.757720  
1 1 1 -13 -4  2  o 187.543 5.0975 339877.50  18445.29  336047.31  26068.48  343717.91  26102.71  186.411 7.2551 188.533 7.1823 -2.121490      10.20893  
1 1 1 -13 -4  3  o 103.595 3.2939 103733.40  6581.50   106052.00  9297.71   101404.80  9317.63   104.698 4.6097 102.369 4.7259 2.329453       6.601759  
1 1 1 -13 -4  4  o 88.443  3.0116 75618.69   5136.35   81759.75   7258.06   69457.84   7269.75   91.926  4.0987 84.695  4.4603 7.230751       6.057522  
1 1 1 -13 -4  5  o 118.102 3.5973 134807.80  8195.10   134807.80  8195.10   0.0000     0.0000    118.102 3.5973 ?       ?      0.000000       3.597286  
1 1 1 -13 -4  6  o 251.483 9.3260 611523.38  45215.00  611523.38  45215.00  0.0000     0.0000    251.483 9.3260 ?       ?      0.000000       9.326045  
1 1 1 -13 -4  7  o 70.846  2.7263 48537.54   3723.20   48537.54   3723.20   0.0000     0.0000    70.846  2.7263 ?       ?      0.000000       2.726341  
1 1 1 -13 -4  8  o 36.602  2.3072 12987.89   1622.58   12987.89   1622.58   0.0000     0.0000    36.602  2.3072 ?       ?      0.000000       2.307192  
1 1 1 -13 -4  9  o 33.542  2.2912 10914.31   1475.26   10914.31   1475.26   0.0000     0.0000    33.542  2.2912 ?       ?      0.000000       2.291225  
1 1 1 -13 -4  10 o 300.798 7.7693 874259.00  45094.51  874259.00  45094.51  0.0000     0.0000    300.798 7.7693 ?       ?      0.000000       7.769307  
1 1 1 -13 -4  11 o 74.624  2.6339 53839.39   3789.95   53839.39   3789.95   0.0000     0.0000    74.624  2.6339 ?       ?      0.000000       2.633937  
1 1 1 -13 -4  12 o 148.639 4.7088 213549.20  13499.75  213549.20  13499.75  0.0000     0.0000    148.639 4.7088 ?       ?      0.000000       4.708831  
1 1 1 -13 -4  13 o 41.982  2.3536 17072.43   1900.59   17072.43   1900.59   0.0000     0.0000    41.982  2.3536 ?       ?      0.000000       2.353609  
1 1 1 -13 -4  14 o 130.440 3.8340 164434.80  9647.53   164434.80  9647.53   0.0000     0.0000    130.440 3.8340 ?       ?      0.000000       3.833967  
1 1 1 -13 -4  15 o 94.666  3.1170 86628.23   5690.78   86628.23   5690.78   0.0000     0.0000    94.666  3.1170 ?       ?      0.000000       3.117022  
1 1 1 -13 -4  16 o 51.075  2.4401 25247.21   2399.84   25247.21   2399.84   0.0000     0.0000    51.075  2.4401 ?       ?      0.000000       2.440051  
1 1 1 -13 -4  17 o 47.587  2.4054 21922.54   2203.43   21922.54   2203.43   0.0000     0.0000    47.587  2.4054 ?       ?      0.000000       2.405411  
1 1 1 -13 -4  18 o 248.841 6.5171 598329.31  31291.95  598329.31  31291.95  0.0000     0.0000    248.841 6.5171 ?       ?      0.000000       6.517117  
1 1 1 -13 -4  19 o 78.514  2.8264 59600.96   4278.62   59600.96   4278.62   0.0000     0.0000    78.514  2.8264 ?       ?      0.000000       2.826427  
1 1 1 -13 -4  20 f 72.906  2.7312 51396.88   3838.63   51396.88   3838.63   0.0000     0.0000    72.906  2.7312 ?       ?      0.000000       2.731185  
1 1 1 -13 -4  21 o 124.824 3.8187 150591.80  9194.50   150591.80  9194.50   0.0000     0.0000    124.824 3.8187 ?       ?      0.000000       3.818667  
1 1 1 -13 -4  22 f 33.789  3.1610 11120.75   2038.71   11120.75   2038.71   0.0000     0.0000    33.789  3.1610 ?       ?      0.000000       3.160979  
1 1 1 -13 -4  23 o 100.489 3.2326 97608.56   6265.25   104275.50  8786.62   90712.90   8936.07   103.825 4.3921 96.806  4.7948 7.019173       6.502326  
1 1 1 -13 -4  24 o 46.009  2.4180 20496.56   2140.93   19704.23   2999.54   21319.38   3056.73   45.039  3.4754 46.865  3.4005 -1.825634      4.862289  
1 1 1 -13 -4  25 o 37.670  2.4338 13759.28   1761.08   13685.13   2432.41   13840.97   2553.06   37.493  3.3962 37.694  3.5490 -0.2005386     4.912152  
1 1 1 -13 -4  26 o 90.776  2.9714 79654.73   5202.07   73596.75   7395.15   85588.77   7319.11   87.192  4.4061 94.061  4.0386 -6.868980      5.976947  
1 1 1 -13 -4  27 o 67.372  2.3177 43880.25   3011.05   40384.94   4250.00   47402.86   4266.57   64.581  3.4199 69.994  3.1646 -5.413147      4.659397  
1 1 1 -13 -4  28 o 51.431  2.4974 25601.85   2473.15   24770.31   3423.53   26509.41   3576.61   50.525  3.5308 52.275  3.5641 -1.749687      5.016960  
1 1 1 -13 -4  29 o 24.752  3.2001 6014.51    1493.93   6014.51    1493.93   0.0000     0.0000    24.752  3.2001 ?       ?      0.000000       3.200128  
1 1 1 -13 -4  30 o 34.732  3.3950 11759.82   2248.16   0.0000     0.0000    11759.82   2248.16   ?       ?      34.732  3.3950 0.000000       3.394979  
1 1 1 -13 -4  31 o 64.445  2.3255 40155.72   2889.57   36809.42   4414.95   42663.34   3821.85   61.629  3.7269 66.403  2.9879 -4.773830      4.776737  
1 1 1 -13 -3  1  f 86.975  2.9881 73131.32   5011.51   67368.66   7065.93   78964.37   7108.96   83.411  4.4020 90.338  4.0854 -6.926987      6.005675  
1 1 1 -13 -3  2  o 167.242 4.6435 270285.81  14983.01  279528.41  21162.91  260997.09  21215.54  170.020 6.4571 164.270 6.7016 5.750580       9.306211  
1 1 1 -13 -3  3  o 35.636  2.2743 12312.25   1556.99   14595.33   2200.42   10022.95   2203.41   38.765  2.9616 32.013  3.6279 6.752232       4.683260  
1 1 1 -13 -3  4  o 175.022 4.8138 296013.50  16255.54  294463.00  22977.52  297567.09  23000.11  174.495 6.8317 175.415 6.8023 -0.9198608     9.640758  
1 1 1 -13 -3  5  o 195.312 5.2758 368618.19  19881.58  369584.69  28102.59  367649.69  28131.03  195.498 7.4571 194.983 7.4845 0.5142365      10.56538  
1 1 1 -13 -3  6  o 124.420 3.8150 149620.00  9155.97   149620.00  9155.97   0.0000     0.0000    124.420 3.8150 ?       ?      0.000000       3.815022  
1 1 1 -13 -3  7  o 51.389  2.1258 25543.80   2105.15   25543.80   2105.15   0.0000     0.0000    51.389  2.1258 ?       ?      0.000000       2.125789  
1 1 1 -13 -3  8  o 120.668 3.6422 140727.59  8477.93   140727.59  8477.93   0.0000     0.0000    120.668 3.6422 ?       ?      0.000000       3.642215  
1 1 1 -13 -3  9  o 218.608 6.2439 461832.91  26333.32  461832.91  26333.32  0.0000     0.0000    218.608 6.2439 ?       ?      0.000000       6.243896  
1 1 1 -13 -3  10 o 279.968 10.281 757880.81  55490.36  757880.81  55490.36  0.0000     0.0000    279.968 10.281 ?       ?      0.000000       10.28059  
1 1 1 -13 -3  11 o 57.787  2.5169 32306.12   2802.05   32306.12   2802.05   0.0000     0.0000    57.787  2.5169 ?       ?      0.000000       2.516856  
1 1 1 -13 -3  12 o 69.513  2.6872 46728.82   3600.66   46728.82   3600.66   0.0000     0.0000    69.513  2.6872 ?       ?      0.000000       2.687221  
1 1 1 -13 -3  13 o 121.486 3.7384 142647.80  8760.37   142647.80  8760.37   0.0000     0.0000    121.486 3.7384 ?       ?      0.000000       3.738374  
1 1 1 -13 -3  14 o 128.532 3.7936 159662.09  9406.39   159662.09  9406.39   0.0000     0.0000    128.532 3.7936 ?       ?      0.000000       3.793647  
1 1 1 -13 -3  15 f 47.254  1.7621 21591.53   1605.23   21591.53   1605.23   0.0000     0.0000    47.254  1.7621 ?       ?      0.000000       1.762091  
1 1 1 -13 -3  16 o 49.005  2.4151 23245.20   2278.54   23245.20   2278.54   0.0000     0.0000    49.005  2.4151 ?       ?      0.000000       2.415051  
1 1 1 -13 -3  17 o 129.732 3.8111 162656.50  9538.12   162656.50  9538.12   0.0000     0.0000    129.732 3.8111 ?       ?      0.000000       3.811145  
1 1 1 -13 -3  18 o 126.552 3.7434 154780.09  9138.71   154780.09  9138.71   0.0000     0.0000    126.552 3.7434 ?       ?      0.000000       3.743390  
1 1 1 -13 -3  19 o 41.017  2.3413 16298.40   1846.95   16298.40   1846.95   0.0000     0.0000    41.017  2.3413 ?       ?      0.000000       2.341348  
1 1 1 -13 -3  20 o 50.521  2.4197 24702.64   2353.97   24702.64   2353.97   0.0000     0.0000    50.521  2.4197 ?       ?      0.000000       2.419699  
1 1 1 -13 -3  21 o 58.503  2.2476 33097.50   2534.64   33097.50   2534.64   0.0000     0.0000    58.503  2.2476 ?       ?      0.000000       2.247597  
1 1 1 -13 -3  22 o 129.169 3.7935 161246.70  9452.79   161246.70  9452.79   0.0000     0.0000    129.169 3.7935 ?       ?      0.000000       3.793525  
1 1 1 -13 -3  23 o 108.520 3.3614 113823.80  7036.06   113823.80  7036.06   0.0000     0.0000    108.520 3.3614 ?       ?      0.000000       3.361360  
1 1 1 -13 -3  24 o 29.134  3.2110 8295.37    1776.70   8295.37    1776.70   0.0000     0.0000    29.134  3.2110 ?       ?      0.000000       3.211015  
1 1 1 -13 -3  25 o 65.598  3.2231 41651.00   4070.58   41651.00   4070.58   0.0000     0.0000    65.598  3.2231 ?       ?      0.000000       3.223062  
1 1 1 -13 -3  26 o 31.951  1.9810 9895.73    1216.36   6901.15    1880.81   12048.68   1594.76   26.466  3.7877 35.245  2.3565 -8.779434      4.460912  
1 1 1 -13 -3  27 o 62.426  2.6074 37695.46   3136.56   36539.30   4343.31   38955.58   4534.40   61.405  3.6795 63.407  3.7193 -2.002529      5.231809  
1 1 1 -13 -3  28 o 24.913  3.2016 6091.88    1504.80   6091.88    1504.80   0.0000     0.0000    24.913  3.2016 ?       ?      0.000000       3.201618  
1 1 1 -13 -3  29 f 57.679  2.5062 32185.44   2785.03   31338.90   3845.77   33118.98   4038.57   56.861  3.5195 58.455  3.5949 -1.593987      5.030879  
1 1 1 -13 -3  30 o 55.576  2.4851 29884.18   2660.48   29732.84   3675.17   30050.80   3856.35   55.383  3.4533 55.670  3.6064 -0.2867851     4.993139  
1 1 1 -13 -2  1  o 170.000 4.7060 279274.09  15435.29  276490.59  21802.14  282071.31  21855.54  169.083 6.6900 170.786 6.6391 -1.702499      9.425162  
1 1 1 -13 -2  2  o 139.783 4.0407 188829.59  10896.35  189183.91  15376.78  188472.30  15442.97  139.856 5.7052 139.591 5.7408 0.2651367      8.093545  
1 1 1 -13 -2  3  o 146.251 4.3298 206719.09  12215.64  179069.09  18189.59  229434.30  16486.71  136.002 6.9485 154.045 5.5510 -18.04326      8.893516  
1 1 1 -13 -2  4  o 39.352  2.3016 15004.32   1741.48   15904.01   2459.92   14100.37   2465.75   40.460  3.1736 38.063  3.3899 2.396862       4.643618  
1 1 1 -13 -2  5  o 72.850  2.7406 51318.72   3848.87   55666.27   5437.05   46951.70   5449.21   75.836  3.7238 69.612  4.0712 6.223587       5.517369  
1 1 1 -13 -2  6  o 36.234  2.2805 12727.65   1587.69   12955.92   2244.83   12499.17   2245.83   36.488  3.2187 35.828  3.2822 0.6598091      4.597035  
1 1 1 -13 -2  7  o 192.081 6.0630 356616.91  22462.36  356616.91  22462.36  0.0000     0.0000    192.081 6.0630 ?       ?      0.000000       6.062966  
1 1 1 -13 -2  8  o 214.070 5.7288 442814.31  23662.19  442814.31  23662.19  0.0000     0.0000    214.070 5.7288 ?       ?      0.000000       5.728755  
1 1 1 -13 -2  9  o 102.251 3.2774 101060.00  6463.37   101060.00  6463.37   0.0000     0.0000    102.251 3.2774 ?       ?      0.000000       3.277358  
1 1 1 -13 -2  10 o 144.436 4.1400 201608.41  11536.12  201608.41  11536.12  0.0000     0.0000    144.436 4.1400 ?       ?      0.000000       4.140019  
1 1 1 -13 -2  11 o 77.686  2.8164 58351.26   4218.39   58351.26   4218.39   0.0000     0.0000    77.686  2.8164 ?       ?      0.000000       2.816414  
1 1 1 -13 -2  12 o 112.213 3.5112 121705.90  7599.67   121705.90  7599.67   0.0000     0.0000    112.213 3.5112 ?       ?      0.000000       3.511205  
1 1 1 -13 -2  13 o 246.890 6.4728 588985.81  30835.66  588985.81  30835.66  0.0000     0.0000    246.890 6.4728 ?       ?      0.000000       6.472843  
1 1 1 -13 -2  14 o 89.123  3.0151 76784.73   5182.05   76784.73   5182.05   0.0000     0.0000    89.123  3.0151 ?       ?      0.000000       3.015148  
1 1 1 -13 -2  15 o 168.734 4.6643 275130.81  15184.71  275130.81  15184.71  0.0000     0.0000    168.734 4.6643 ?       ?      0.000000       4.664333  
1 1 1 -13 -2  16 o 54.076  2.4700 28295.50   2572.70   28295.50   2572.70   0.0000     0.0000    54.076  2.4700 ?       ?      0.000000       2.470029  
1 1 1 -13 -2  17 o 51.962  2.4414 26129.65   2443.11   26129.65   2443.11   0.0000     0.0000    51.962  2.4414 ?       ?      0.000000       2.441411  
1 1 1 -13 -2  18 o 69.687  2.6789 46962.42   3598.56   46962.42   3598.56   0.0000     0.0000    69.687  2.6789 ?       ?      0.000000       2.678887  
1 1 1 -13 -2  19 o 58.775  2.5190 33418.41   2852.63   33418.41   2852.63   0.0000     0.0000    58.775  2.5190 ?       ?      0.000000       2.519012  
1 1 1 -13 -2  20 o 86.632  2.9570 72553.58   4939.88   72553.58   4939.88   0.0000     0.0000    86.632  2.9570 ?       ?      0.000000       2.956969  
1 1 1 -13 -2  21 o 82.780  2.7909 66243.61   4455.25   66243.61   4455.25   0.0000     0.0000    82.780  2.7909 ?       ?      0.000000       2.790860  
1 1 1 -13 -2  22 o 92.826  3.0617 83294.04   5481.17   83294.04   5481.17   0.0000     0.0000    92.826  3.0617 ?       ?      0.000000       3.061733  
1 1 1 -13 -2  23 o 22.441  2.3350 4915.35    997.155   4915.35    997.155   0.0000     0.0000    22.441  2.3350 ?       ?      0.000000       2.334985  
1 1 1 -13 -2  24 o 26.320  2.2742 6739.29    1144.65   6739.29    1144.65   0.0000     0.0000    26.320  2.2742 ?       ?      0.000000       2.274193  
1 1 1 -13 -2  25 o 16.804  3.0727 2812.63    960.443   2812.63    960.443   0.0000     0.0000    16.804  3.0727 ?       ?      0.000000       3.072707  
1 1 1 -13 -2  26 o 37.664  2.0752 13739.54   1503.58   13739.54   1503.58   0.0000     0.0000    37.664  2.0752 ?       ?      0.000000       2.075154  
1 1 1 -13 -2  27 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 -2  28 o 24.529  3.2174 5909.66    1487.40   5909.66    1487.40   0.0000     0.0000    24.529  3.2174 ?       ?      0.000000       3.217373  
1 1 1 -13 -2  29 o 27.653  3.1745 7481.41    1664.65   7481.41    1664.65   0.0000     0.0000    27.653  3.1745 ?       ?      0.000000       3.174539  
1 1 1 -13 -2  30 o 57.231  2.4734 31686.36   2727.25   31686.36   2727.25   0.0000     0.0000    57.231  2.4734 ?       ?      0.000000       2.473380  
1 1 1 -13 -1  1  o 63.495  2.6013 38994.43   3183.06   37957.57   4485.92   40045.83   4517.29   62.586  3.7283 64.295  3.6531 -1.708836      5.219725  
1 1 1 -13 -1  2  o 126.933 3.7681 155715.50  9226.68   155391.80  13018.63  156042.09  13078.56  126.745 5.3306 127.010 5.3440 -0.2648087     7.548071  
1 1 1 -13 -1  3  o 177.094 4.8648 303063.69  16622.00  310948.00  23471.12  295131.00  23543.15  179.322 6.7898 174.687 6.9928 4.635040       9.746849  
1 1 1 -13 -1  4  o 113.666 3.4949 124874.50  7662.73   128171.70  10816.32  121552.30  10857.27  115.108 4.8767 112.084 5.0287 3.023979       7.004997  
1 1 1 -13 -1  5  o 110.191 3.4586 117359.00  7350.79   134440.80  10255.78  99312.88   10541.27  117.909 4.5123 101.271 5.4095 16.63845       7.044374  
1 1 1 -13 -1  6  o 122.393 3.6693 144778.91  8663.28   150648.41  12238.94  138884.80  12264.55  124.802 5.0887 119.812 5.3138 4.989899       7.357358  
1 1 1 -13 -1  7  o 210.648 5.6378 428773.00  22914.47  487266.41  32386.96  370142.00  32424.98  224.514 7.4801 195.598 8.6050 28.91548       11.40162  
1 1 1 -13 -1  8  o 51.502  2.4446 25669.99   2424.47   25669.99   2424.47   0.0000     0.0000    51.502  2.4446 ?       ?      0.000000       2.444575  
1 1 1 -13 -1  9  o 161.479 6.4139 252183.00  19962.06  252183.00  19962.06  0.0000     0.0000    161.479 6.4139 ?       ?      0.000000       6.413937  
1 1 1 -13 -1  10 o 139.894 4.0416 189130.00  10907.47  189130.00  10907.47  0.0000     0.0000    139.894 4.0416 ?       ?      0.000000       4.041574  
1 1 1 -13 -1  11 o 70.663  2.7012 48285.25   3679.40   48285.25   3679.40   0.0000     0.0000    70.663  2.7012 ?       ?      0.000000       2.701202  
1 1 1 -13 -1  12 o 189.658 5.1400 347584.31  18809.04  347584.31  18809.04  0.0000     0.0000    189.658 5.1400 ?       ?      0.000000       5.140041  
1 1 1 -13 -1  13 o 111.912 3.5785 121058.60  7724.02   121058.60  7724.02   0.0000     0.0000    111.912 3.5785 ?       ?      0.000000       3.578462  
1 1 1 -13 -1  14 o 43.391  2.3524 18233.63   1963.87   18233.63   1963.87   0.0000     0.0000    43.391  2.3524 ?       ?      0.000000       2.352396  
1 1 1 -13 -1  15 o 129.416 3.8080 161864.20  9506.96   161864.20  9506.96   0.0000     0.0000    129.416 3.8080 ?       ?      0.000000       3.807998  
1 1 1 -13 -1  16 o 96.191  3.1403 89439.33   5825.72   89439.33   5825.72   0.0000     0.0000    96.191  3.1403 ?       ?      0.000000       3.140285  
1 1 1 -13 -1  17 o 26.666  2.3297 6918.73    1187.74   6918.73    1187.74   0.0000     0.0000    26.666  2.3297 ?       ?      0.000000       2.329745  
1 1 1 -13 -1  18 o 155.807 4.3704 234591.50  13137.25  234591.50  13137.25  0.0000     0.0000    155.807 4.3704 ?       ?      0.000000       4.370373  
1 1 1 -13 -1  19 o 157.361 4.6514 239316.09  14119.85  239316.09  14119.85  0.0000     0.0000    157.361 4.6514 ?       ?      0.000000       4.651368  
1 1 1 -13 -1  20 o 42.062  2.3384 17136.69   1892.02   17136.69   1892.02   0.0000     0.0000    42.062  2.3384 ?       ?      0.000000       2.338383  
1 1 1 -13 -1  21 o 107.463 3.3445 111619.60  6932.54   111619.60  6932.54   0.0000     0.0000    107.463 3.3445 ?       ?      0.000000       3.344505  
1 1 1 -13 -1  22 o 95.469  3.1143 88102.92   5734.15   88102.92   5734.15   0.0000     0.0000    95.469  3.1143 ?       ?      0.000000       3.114272  
1 1 1 -13 -1  23 o 112.754 3.4515 122876.70  7506.90   122876.70  7506.90   0.0000     0.0000    112.754 3.4515 ?       ?      0.000000       3.451524  
1 1 1 -13 -1  24 o 77.178  2.7754 57590.74   4129.93   57590.74   4129.93   0.0000     0.0000    77.178  2.7754 ?       ?      0.000000       2.775393  
1 1 1 -13 -1  25 o 84.113  2.9126 68399.20   4724.10   68399.20   4724.10   0.0000     0.0000    84.113  2.9126 ?       ?      0.000000       2.912591  
1 1 1 -13 -1  26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 -1  27 o 56.880  2.4672 31298.99   2703.68   31298.99   2703.68   0.0000     0.0000    56.880  2.4672 ?       ?      0.000000       2.467192  
1 1 1 -13 -1  28 o 64.588  2.5771 40344.88   3208.05   40344.88   3208.05   0.0000     0.0000    64.588  2.5771 ?       ?      0.000000       2.577126  
1 1 1 -13 -1  29 o 59.200  2.2400 33889.84   2556.33   33889.84   2556.33   0.0000     0.0000    59.200  2.2400 ?       ?      0.000000       2.239999  
1 1 1 -13 -1  30 o 21.519  2.3461 4524.63    959.233   4524.63    959.233   0.0000     0.0000    21.519  2.3461 ?       ?      0.000000       2.346125  
1 1 1 -13 0   1  o 227.553 6.0283 500343.69  26467.96  502928.59  37406.38  497751.91  37456.36  228.061 8.5080 226.881 8.5640 1.180527       12.07181  
1 1 1 -13 0   2  o 145.778 5.9154 205541.41  16619.03  0.0000     0.0000    205541.41  16619.03  ?       ?      145.778 5.9154 0.000000       5.915429  
1 1 1 -13 0   3  o 100.768 3.2445 98150.63   6305.62   107127.70  8890.40   89063.29   8944.84   105.239 4.3840 95.917  4.8446 9.321320       6.533695  
1 1 1 -13 0   4  o 98.420  3.1959 93632.23   6066.40   94347.41   8554.83   92908.85   8603.76   98.745  4.4979 97.985  4.5592 0.7601089      6.404499  
1 1 1 -13 0   5  o 216.832 5.7800 454311.69  24181.89  498524.09  34181.85  410013.69  34214.88  227.084 7.8059 205.882 8.6244 21.20201       11.63242  
1 1 1 -13 0   6  o 137.262 3.9801 182080.41  10539.48  177424.20  14892.75  186752.00  14917.44  135.432 5.7069 138.958 5.5701 -3.526169      7.974597  
1 1 1 -13 0   7  o 152.264 6.1031 224228.50  17910.05  0.0000     0.0000    224228.50  17910.05  ?       ?      152.264 6.1031 0.000000       6.103108  
1 1 1 -13 0   8  o 258.237 6.7791 644368.62  33778.68  644368.62  33778.68  0.0000     0.0000    258.237 6.7791 ?       ?      0.000000       6.779084  
1 1 1 -13 0   9  o 123.265 3.7835 146855.30  8996.10   146855.30  8996.10   0.0000     0.0000    123.265 3.7835 ?       ?      0.000000       3.783540  
1 1 1 -13 0   10 o 113.534 3.4957 124583.30  7655.55   124583.30  7655.55   0.0000     0.0000    113.534 3.4957 ?       ?      0.000000       3.495746  
1 1 1 -13 0   11 o 79.890  2.8539 61707.03   4396.06   61707.03   4396.06   0.0000     0.0000    79.890  2.8539 ?       ?      0.000000       2.853919  
1 1 1 -13 0   12 o 80.518  2.8629 62681.14   4444.65   62681.14   4444.65   0.0000     0.0000    80.518  2.8629 ?       ?      0.000000       2.862896  
1 1 1 -13 0   13 o 11.377  2.7656 1300.11    601.648   1300.11    601.648   0.0000     0.0000    11.377  2.7656 ?       ?      0.000000       2.765614  
1 1 1 -13 0   14 o 76.265  2.7881 56238.43   4099.59   56238.43   4099.59   0.0000     0.0000    76.265  2.7881 ?       ?      0.000000       2.788144  
1 1 1 -13 0   15 o 164.995 4.5797 263071.31  14578.48  263071.31  14578.48  0.0000     0.0000    164.995 4.5797 ?       ?      0.000000       4.579659  
1 1 1 -13 0   16 o 183.125 4.9871 324054.50  17620.69  324054.50  17620.69  0.0000     0.0000    183.125 4.9871 ?       ?      0.000000       4.987118  
1 1 1 -13 0   17 f 33.421  2.3027 10836.92   1477.15   10836.92   1477.15   0.0000     0.0000    33.421  2.3027 ?       ?      0.000000       2.302670  
1 1 1 -13 0   18 o 39.799  3.3196 15401.32   2528.27   15401.32   2528.27   0.0000     0.0000    39.799  3.3196 ?       ?      0.000000       3.319625  
1 1 1 -13 0   19 o 181.778 4.9511 319303.19  17364.73  319303.19  17364.73  0.0000     0.0000    181.778 4.9511 ?       ?      0.000000       4.951105  
1 1 1 -13 0   20 o 160.324 4.7344 248412.70  14642.58  248412.70  14642.58  0.0000     0.0000    160.324 4.7344 ?       ?      0.000000       4.734414  
1 1 1 -13 0   21 o 82.859  2.8855 66375.41   4610.33   66375.41   4610.33   0.0000     0.0000    82.859  2.8855 ?       ?      0.000000       2.885526  
1 1 1 -13 0   22 o 110.947 3.4751 118974.40  7436.56   118974.40  7436.56   0.0000     0.0000    110.947 3.4751 ?       ?      0.000000       3.475074  
1 1 1 -13 0   23 o 85.210  2.9228 70192.99   4802.68   70192.99   4802.68   0.0000     0.0000    85.210  2.9228 ?       ?      0.000000       2.922844  
1 1 1 -13 0   24 o 106.877 3.3239 110404.80  6852.35   110404.80  6852.35   0.0000     0.0000    106.877 3.3239 ?       ?      0.000000       3.323948  
1 1 1 -13 0   25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 0   26 o 95.305  3.1045 87800.23   5706.39   87800.23   5706.39   0.0000     0.0000    95.305  3.1045 ?       ?      0.000000       3.104517  
1 1 1 -13 0   27 o 66.405  2.6060 42645.40   3335.51   42645.40   3335.51   0.0000     0.0000    66.405  2.6060 ?       ?      0.000000       2.605999  
1 1 1 -13 0   28 o 34.423  2.2592 11491.04   1493.58   11491.04   1493.58   0.0000     0.0000    34.423  2.2592 ?       ?      0.000000       2.259226  
1 1 1 -13 0   29 o 38.553  2.2807 14402.44   1690.47   14402.44   1690.47   0.0000     0.0000    38.553  2.2807 ?       ?      0.000000       2.280676  
1 1 1 -13 0   30 o 18.573  2.4279 3387.55    849.989   3387.55    849.989   0.0000     0.0000    18.573  2.4279 ?       ?      0.000000       2.427872  
1 1 1 -13 1   1  o 49.479  2.4129 23695.69   2298.67   22006.40   3234.40   25419.70   3267.47   47.607  3.5433 51.200  3.3225 -3.592873      4.857375  
1 1 1 -13 1   2  o 165.592 6.5325 265188.09  20849.58  0.0000     0.0000    265188.09  20849.58  ?       ?      165.592 6.5325 0.000000       6.532525  
1 1 1 -13 1   3  o 124.989 3.7251 150982.09  8981.64   152348.20  12676.57  149604.91  12727.50  125.499 5.2419 124.359 5.3118 1.139992       7.462722  
1 1 1 -13 1   4  o 204.675 5.4935 404802.81  21694.61  412839.41  30651.48  396735.50  30710.23  206.628 7.6947 202.546 7.8660 4.082413       11.00377  
1 1 1 -13 1   5  o 52.869  3.4708 27106.55   3524.18   27106.55   3524.18   0.0000     0.0000    52.869  3.4708 ?       ?      0.000000       3.470830  
1 1 1 -13 1   6  o 262.901 6.8609 667852.38  34804.18  695526.19  49204.79  640143.19  49236.30  268.216 9.5144 257.286 9.9279 10.92975       13.75088  
1 1 1 -13 1   7  o 69.472  2.6842 46673.38   3594.53   53330.49   5079.15   39993.75   5087.73   74.232  3.5533 64.225  4.1238 10.00716       5.443470  
1 1 1 -13 1   8  o 413.138 10.489 1649183.00 83619.83  1666207.00 118237.80 1632147.00 118274.80 415.135 14.772 410.859 14.931 4.276093       21.00334  
1 1 1 -13 1   9  o 143.507 4.3050 199038.20  11917.38  199038.20  11917.38  0.0000     0.0000    143.507 4.3050 ?       ?      0.000000       4.304963  
1 1 1 -13 1   10 o 277.724 7.2077 745280.19  38625.59  745280.19  38625.59  0.0000     0.0000    277.724 7.2077 ?       ?      0.000000       7.207738  
1 1 1 -13 1   11 o 57.143  2.5113 31591.27   2764.64   31591.27   2764.64   0.0000     0.0000    57.143  2.5113 ?       ?      0.000000       2.511343  
1 1 1 -13 1   12 o 124.192 3.8112 149071.70  9130.06   149071.70  9130.06   0.0000     0.0000    124.192 3.8112 ?       ?      0.000000       3.811228  
1 1 1 -13 1   13 f 67.755  2.6509 44396.37   3462.02   44396.37   3462.02   0.0000     0.0000    67.755  2.6509 ?       ?      0.000000       2.650922  
1 1 1 -13 1   14 f 107.440 3.3578 111571.40  6958.51   111571.40  6958.51   0.0000     0.0000    107.440 3.3578 ?       ?      0.000000       3.357806  
1 1 1 -13 1   15 o 199.297 5.7183 383848.69  21985.96  383848.69  21985.96  0.0000     0.0000    199.297 5.7183 ?       ?      0.000000       5.718255  
1 1 1 -13 1   16 o 53.220  2.4495 27407.84   2510.86   27407.84   2510.86   0.0000     0.0000    53.220  2.4495 ?       ?      0.000000       2.449520  
1 1 1 -13 1   17 o 57.802  2.8377 32338.84   3157.97   32338.84   3157.97   0.0000     0.0000    57.802  2.8377 ?       ?      0.000000       2.837708  
1 1 1 -13 1   18 o 94.620  3.0835 86542.21   5627.08   86542.21   5627.08   0.0000     0.0000    94.620  3.0835 ?       ?      0.000000       3.083545  
1 1 1 -13 1   19 o 111.965 3.4405 121163.80  7430.48   121163.80  7430.48   0.0000     0.0000    111.965 3.4405 ?       ?      0.000000       3.440498  
1 1 1 -13 1   20 o 116.334 3.5256 130800.50  7911.68   130800.50  7911.68   0.0000     0.0000    116.334 3.5256 ?       ?      0.000000       3.525618  
1 1 1 -13 1   21 o 73.381  2.7257 52067.61   3855.93   52067.61   3855.93   0.0000     0.0000    73.381  2.7257 ?       ?      0.000000       2.725652  
1 1 1 -13 1   22 o 41.963  2.3133 17054.65   1867.39   17054.65   1867.39   0.0000     0.0000    41.963  2.3133 ?       ?      0.000000       2.313265  
1 1 1 -13 1   23 o 85.769  2.8588 71111.59   4728.69   71111.59   4728.69   0.0000     0.0000    85.769  2.8588 ?       ?      0.000000       2.858835  
1 1 1 -13 1   24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 1   25 o 136.254 3.9336 179415.59  10339.78  179415.59  10339.78  0.0000     0.0000    136.254 3.9336 ?       ?      0.000000       3.933573  
1 1 1 -13 1   26 o 41.177  2.2825 16422.20   1807.95   16422.20   1807.95   0.0000     0.0000    41.177  2.2825 ?       ?      0.000000       2.282489  
1 1 1 -13 1   27 o 63.348  2.5557 38812.98   3120.18   38812.98   3120.18   0.0000     0.0000    63.348  2.5557 ?       ?      0.000000       2.555679  
1 1 1 -13 1   28 o 69.307  2.6475 46450.79   3537.05   46450.79   3537.05   0.0000     0.0000    69.307  2.6475 ?       ?      0.000000       2.647465  
1 1 1 -13 1   29 o 53.531  2.4249 27726.41   2500.35   27726.41   2500.35   0.0000     0.0000    53.531  2.4249 ?       ?      0.000000       2.424928  
1 1 1 -13 1   30 o 58.150  2.4903 32710.84   2790.17   32710.84   2790.17   0.0000     0.0000    58.150  2.4903 ?       ?      0.000000       2.490347  
1 1 1 -13 2   1  o 107.114 3.3694 110897.10  6961.24   113485.70  9819.03   108281.30  9870.53   108.308 4.7056 105.785 4.8444 2.523674       6.753610  
1 1 1 -13 2   2  f 61.973  2.9413 37169.13   3510.21   0.0000     0.0000    37169.13   3510.21   ?       ?      61.973  2.9413 0.000000       2.941313  
1 1 1 -13 2   3  o 132.520 4.0251 169731.41  10289.21  163507.50  15140.27  175072.80  14025.84  129.987 6.0478 134.542 5.4091 -4.555435      8.113835  
1 1 1 -13 2   4  o 117.471 3.6413 133377.30  8250.83   124030.70  11933.91  141936.09  11419.93  113.203 5.4750 121.142 4.8914 -7.938629      7.341779  
1 1 1 -13 2   5  o 55.916  2.1848 30236.38   2354.75   28190.81   2973.03   33679.68   3857.27   53.956  2.8634 58.961  3.4020 -5.004234      4.446663  
1 1 1 -13 2   6  o 309.871 11.303 928406.88  67528.16  928406.88  67528.16  0.0000     0.0000    309.871 11.303 ?       ?      0.000000       11.30324  
1 1 1 -13 2   7  o 292.745 7.5699 828074.38  42760.71  832342.00  60461.45  823803.50  60484.11  293.402 10.688 291.889 10.748 1.513000       15.15802  
1 1 1 -13 2   8  o 114.403 3.5036 126496.70  7731.62   133386.30  10926.07  119586.60  10942.25  117.433 4.8281 111.169 5.1104 6.263840       7.030409  
1 1 1 -13 2   9  f 79.298  4.0225 60874.85   6139.96   60874.85   6139.96   0.0000     0.0000    79.298  4.0225 ?       ?      0.000000       4.022499  
1 1 1 -13 2   10 o 106.502 3.3591 109634.60  6900.33   109634.60  6900.33   0.0000     0.0000    106.502 3.3591 ?       ?      0.000000       3.359119  
1 1 1 -13 2   11 o 101.255 3.2511 99101.24   6349.07   99101.24   6349.07   0.0000     0.0000    101.255 3.2511 ?       ?      0.000000       3.251082  
1 1 1 -13 2   12 o 48.216  2.0427 22488.29   1897.73   22488.29   1897.73   0.0000     0.0000    48.216  2.0427 ?       ?      0.000000       2.042684  
1 1 1 -13 2   13 o 113.966 3.5542 125536.70  7812.90   125536.70  7812.90   0.0000     0.0000    113.966 3.5542 ?       ?      0.000000       3.554178  
1 1 1 -13 2   14 o 118.584 3.5815 135908.80  8192.66   135908.80  8192.66   0.0000     0.0000    118.584 3.5815 ?       ?      0.000000       3.581519  
1 1 1 -13 2   15 o 112.107 3.5109 121476.90  7591.79   121476.90  7591.79   0.0000     0.0000    112.107 3.5109 ?       ?      0.000000       3.510878  
1 1 1 -13 2   16 o 182.456 4.9713 321689.81  17500.61  321689.81  17500.61  0.0000     0.0000    182.456 4.9713 ?       ?      0.000000       4.971309  
1 1 1 -13 2   17 o 93.311  3.0825 84167.23   5547.08   84167.23   5547.08   0.0000     0.0000    93.311  3.0825 ?       ?      0.000000       3.082451  
1 1 1 -13 2   18 o 99.608  4.5414 96004.21   8713.07   96004.21   8713.07   0.0000     0.0000    99.608  4.5414 ?       ?      0.000000       4.541414  
1 1 1 -13 2   19 o 67.422  2.6385 43960.71   3428.87   43960.71   3428.87   0.0000     0.0000    67.422  2.6385 ?       ?      0.000000       2.638517  
1 1 1 -13 2   20 o 117.200 3.5441 132756.30  8012.36   132756.30  8012.36   0.0000     0.0000    117.200 3.5441 ?       ?      0.000000       3.544057  
1 1 1 -13 2   21 o 72.515  2.7115 50846.95   3790.55   50846.95   3790.55   0.0000     0.0000    72.515  2.7115 ?       ?      0.000000       2.711494  
1 1 1 -13 2   22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 2   23 o 44.882  1.8917 19485.26   1636.01   19485.26   1636.01   0.0000     0.0000    44.882  1.8917 ?       ?      0.000000       1.891747  
1 1 1 -13 2   24 o 87.198  2.9438 73502.76   4950.10   73502.76   4950.10   0.0000     0.0000    87.198  2.9438 ?       ?      0.000000       2.943764  
1 1 1 -13 2   25 o 95.183  3.0962 87573.63   5683.75   87573.63   5683.75   0.0000     0.0000    95.183  3.0962 ?       ?      0.000000       3.096180  
1 1 1 -13 2   26 o 104.694 3.2869 105942.90  6637.35   105942.90  6637.35   0.0000     0.0000    104.694 3.2869 ?       ?      0.000000       3.286860  
1 1 1 -13 2   27 o 23.948  2.2643 5587.11    1034.74   5587.11    1034.74   0.0000     0.0000    23.948  2.2643 ?       ?      0.000000       2.264264  
1 1 1 -13 2   28 o 30.106  2.2387 8800.39    1292.28   8800.39    1292.28   0.0000     0.0000    30.106  2.2387 ?       ?      0.000000       2.238683  
1 1 1 -13 2   29 o 10.147  2.7792 1025.28    560.539   1025.28    560.539   0.0000     0.0000    10.147  2.7792 ?       ?      0.000000       2.779207  
1 1 1 -13 3   1  o 131.078 3.8543 166047.80  9746.03   161503.20  13754.24  170630.59  13811.88  129.209 5.5248 132.822 5.3958 -3.612778      7.722582  
1 1 1 -13 3   2  o 108.435 3.3983 113648.80  7107.60   125918.70  10034.70  101295.60  10068.70  114.103 4.5630 102.295 5.1129 11.80850       6.852968  
1 1 1 -13 3   3  o 331.970 8.5194 1064839.00 54573.04  1083589.00 77155.62  1046068.00 77200.27  334.777 11.953 328.914 12.175 5.862823       17.06160  
1 1 1 -13 3   4  o 192.451 5.2085 357896.50  19340.21  353284.19  27328.37  362524.19  27374.06  191.133 7.4178 193.623 7.3340 -2.490311      10.43122  
1 1 1 -13 3   5  o 113.230 3.4852 123917.20  7612.12   129896.80  10747.59  117898.20  10782.84  115.884 4.8129 110.381 5.0719 5.503067       6.991968  
1 1 1 -13 3   6  o 180.329 4.9347 314234.59  17169.00  316304.50  24262.71  312158.50  24298.59  180.855 6.9597 179.662 7.0167 1.193176       9.882847  
1 1 1 -13 3   7  o 251.428 6.5866 610834.62  31954.15  622339.88  45178.71  599317.69  45201.27  253.703 9.2364 248.953 9.4186 4.750000       13.19172  
1 1 1 -13 3   8  o 268.181 6.9835 694941.81  36137.87  738694.12  51100.71  651169.00  51112.62  276.421 9.5870 259.484 10.220 16.93735       14.01261  
1 1 1 -13 3   9  o 20.375  2.2885 4059.27    884.948   6149.56    1264.47   2052.58    1238.93   25.097  2.6488 14.444  4.1946 10.65315       4.960920  
1 1 1 -13 3   10 f 87.769  2.9280 74466.40   4955.99   74466.40   4955.99   0.0000     0.0000    87.769  2.9280 ?       ?      0.000000       2.927993  
1 1 1 -13 3   11 f 100.209 3.2147 97064.09   6213.14   97064.09   6213.14   0.0000     0.0000    100.209 3.2147 ?       ?      0.000000       3.214679  
1 1 1 -13 3   12 o 251.388 9.3181 611062.50  45159.35  611062.50  45159.35  0.0000     0.0000    251.388 9.3181 ?       ?      0.000000       9.318057  
1 1 1 -13 3   13 f 209.179 5.5920 422811.81  22569.51  422811.81  22569.51  0.0000     0.0000    209.179 5.5920 ?       ?      0.000000       5.591954  
1 1 1 -13 3   14 o 75.172  2.6359 54631.82   3820.71   54631.82   3820.71   0.0000     0.0000    75.172  2.6359 ?       ?      0.000000       2.635910  
1 1 1 -13 3   15 o 265.975 6.9247 683560.19  35538.70  683560.19  35538.70  0.0000     0.0000    265.975 6.9247 ?       ?      0.000000       6.924684  
1 1 1 -13 3   16 o 174.844 4.7989 295411.59  16188.51  295411.59  16188.51  0.0000     0.0000    174.844 4.7989 ?       ?      0.000000       4.798855  
1 1 1 -13 3   17 o 138.401 3.9941 185113.59  10664.28  185113.59  10664.28  0.0000     0.0000    138.401 3.9941 ?       ?      0.000000       3.994089  
1 1 1 -13 3   18 o 160.888 4.4832 250141.70  13916.16  250141.70  13916.16  0.0000     0.0000    160.888 4.4832 ?       ?      0.000000       4.483205  
1 1 1 -13 3   19 o 73.614  2.7343 52398.03   3880.38   52398.03   3880.38   0.0000     0.0000    73.614  2.7343 ?       ?      0.000000       2.734272  
1 1 1 -13 3   20 o 138.031 3.9833 184126.20  10607.16  184126.20  10607.16  0.0000     0.0000    138.031 3.9833 ?       ?      0.000000       3.983333  
1 1 1 -13 3   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 3   22 o 60.916  2.5202 35892.84   2958.43   35892.84   2958.43   0.0000     0.0000    60.916  2.5202 ?       ?      0.000000       2.520217  
1 1 1 -13 3   23 o 28.214  1.5794 7710.41    857.104   7710.41    857.104   0.0000     0.0000    28.214  1.5794 ?       ?      0.000000       1.579361  
1 1 1 -13 3   24 o 164.855 4.5565 262625.91  14492.51  262625.91  14492.51  0.0000     0.0000    164.855 4.5565 ?       ?      0.000000       4.556459  
1 1 1 -13 3   25 o 58.384  2.4772 32973.71   2786.79   32973.71   2786.79   0.0000     0.0000    58.384  2.4772 ?       ?      0.000000       2.477246  
1 1 1 -13 3   26 o 43.592  1.8625 18382.59   1564.38   18382.59   1564.38   0.0000     0.0000    43.592  1.8625 ?       ?      0.000000       1.862548  
1 1 1 -13 3   27 o 70.025  2.6572 47417.14   3586.85   47417.14   3586.85   0.0000     0.0000    70.025  2.6572 ?       ?      0.000000       2.657157  
1 1 1 -13 3   28 o 26.569  2.2465 6865.22    1141.92   6865.22    1141.92   0.0000     0.0000    26.569  2.2465 ?       ?      0.000000       2.246527  
1 1 1 -13 3   29 o 62.641  2.5607 37952.27   3091.16   37952.27   3091.16   0.0000     0.0000    62.641  2.5607 ?       ?      0.000000       2.560663  
1 1 1 -13 4   1  o 73.343  2.7499 52014.83   3888.09   51073.52   5475.50   52972.19   5521.96   72.622  3.9187 73.965  3.8793 -1.343475      5.514092  
1 1 1 -13 4   2  o 261.122 6.8205 658844.50  34365.05  668630.69  48577.93  649040.88  48621.12  262.969 9.5814 259.078 9.7351 3.891846       13.65926  
1 1 1 -13 4   3  o 85.652  4.1934 71009.91   6915.42   71009.91   6915.42   0.0000     0.0000    85.652  4.1934 ?       ?      0.000000       4.193447  
1 1 1 -13 4   4  o 89.881  3.0347 78095.49   5260.02   80046.25   7427.84   76133.19   7449.79   90.949  4.2406 88.687  4.3630 2.261765       6.084319  
1 1 1 -13 4   5  o 85.208  2.8544 70185.76   4690.49   69411.78   6421.35   71071.12   6867.85   84.693  3.9368 85.691  4.1625 -0.9978409     5.729284  
1 1 1 -13 4   6  o 186.543 5.0742 336264.09  18262.91  329789.50  25810.72  342755.69  25844.63  184.665 7.2516 188.270 7.1210 -3.605682      10.16337  
1 1 1 -13 4   7  o 104.940 3.3205 106442.40  6720.92   110631.50  9498.29   102241.80  9511.36   106.939 4.6100 102.787 4.8048 4.151527       6.658694  
1 1 1 -13 4   8  o 174.170 4.7923 293139.81  16104.03  293157.31  22772.61  293122.31  22776.46  174.109 6.7857 174.098 6.7873 0.1046753E-01  9.597531  
1 1 1 -13 4   9  o 150.375 4.2624 218523.30  12365.79  235339.91  17484.20  201692.50  17491.52  156.008 5.8134 144.389 6.2879 11.61906       8.563496  
1 1 1 -13 4   10 o 107.481 3.4366 111662.20  7124.12   111662.20  7124.12   0.0000     0.0000    107.481 3.4366 ?       ?      0.000000       3.436598  
1 1 1 -13 4   11 o 161.244 6.3734 251445.50  19807.45  251445.50  19807.45  0.0000     0.0000    161.244 6.3734 ?       ?      0.000000       6.373414  
1 1 1 -13 4   12 o 271.146 7.0578 710395.38  36925.95  710395.38  36925.95  0.0000     0.0000    271.146 7.0578 ?       ?      0.000000       7.057782  
1 1 1 -13 4   13 o 175.692 6.8293 298511.00  23127.46  298511.00  23127.46  0.0000     0.0000    175.692 6.8293 ?       ?      0.000000       6.829261  
1 1 1 -13 4   14 o 86.631  4.2003 72639.00   7006.36   72639.00   7006.36   0.0000     0.0000    86.631  4.2003 ?       ?      0.000000       4.200333  
1 1 1 -13 4   15 o 109.546 3.3991 115987.80  7182.37   115987.80  7182.37   0.0000     0.0000    109.546 3.3991 ?       ?      0.000000       3.399119  
1 1 1 -13 4   16 o 121.149 3.6318 141850.70  8487.44   141850.70  8487.44   0.0000     0.0000    121.149 3.6318 ?       ?      0.000000       3.631757  
1 1 1 -13 4   17 o 44.493  2.3522 19168.66   2013.92   19168.66   2013.92   0.0000     0.0000    44.493  2.3522 ?       ?      0.000000       2.352166  
1 1 1 -13 4   18 o 60.917  2.5426 35894.94   2984.62   35894.94   2984.62   0.0000     0.0000    60.917  2.5426 ?       ?      0.000000       2.542588  
1 1 1 -13 4   19 o 101.364 3.2281 99314.13   6311.12   99314.13   6311.12   0.0000     0.0000    101.364 3.2281 ?       ?      0.000000       3.228085  
1 1 1 -13 4   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 4   21 o 155.351 4.3571 233221.91  13059.19  233221.91  13059.19  0.0000     0.0000    155.351 4.3571 ?       ?      0.000000       4.357140  
1 1 1 -13 4   22 o 72.558  2.7012 50905.89   3778.40   50905.89   3778.40   0.0000     0.0000    72.558  2.7012 ?       ?      0.000000       2.701180  
1 1 1 -13 4   23 o 64.765  2.5733 40566.88   3212.13   40566.88   3212.13   0.0000     0.0000    64.765  2.5733 ?       ?      0.000000       2.573268  
1 1 1 -13 4   24 o 55.688  2.4408 30002.55   2618.56   30002.55   2618.56   0.0000     0.0000    55.688  2.4408 ?       ?      0.000000       2.440767  
1 1 1 -13 4   25 o 97.504  3.1410 91895.23   5906.75   91895.23   5906.75   0.0000     0.0000    97.504  3.1410 ?       ?      0.000000       3.140974  
1 1 1 -13 4   26 o 22.403  2.2127 4893.47    944.836   4893.47    944.836   0.0000     0.0000    22.403  2.2127 ?       ?      0.000000       2.212733  
1 1 1 -13 4   27 o 71.269  2.6846 49114.95   3688.35   49114.95   3688.35   0.0000     0.0000    71.269  2.6846 ?       ?      0.000000       2.684607  
1 1 1 -13 4   28 o 10.958  2.6010 1206.46    542.152   1206.46    542.152   0.0000     0.0000    10.958  2.6010 ?       ?      0.000000       2.601006  
1 1 1 -13 5   1  o 243.970 9.0733 575538.62  42675.24  575538.62  42675.24  0.0000     0.0000    243.970 9.0733 ?       ?      0.000000       9.073323  
1 1 1 -13 5   2  o 121.511 3.6546 142700.91  8566.39   136599.00  12095.62  148841.50  12133.89  118.821 5.2843 124.051 5.0756 -5.229187      7.327096  
1 1 1 -13 5   3  o 93.994  3.1156 85404.37   5647.80   80425.77   7976.58   90409.53   7997.85   91.150  4.5457 96.667  4.2949 -5.516823      6.253749  
1 1 1 -13 5   4  o 156.343 4.4012 236210.00  13275.37  243351.50  18761.60  229049.20  18786.85  158.633 6.1357 153.885 6.3352 4.747452       8.819382  
1 1 1 -13 5   5  o 104.523 3.3111 105598.30  6675.16   106149.00  9428.85   105044.90  9451.38   104.743 4.6730 104.194 4.7092 0.5489197      6.634264  
1 1 1 -13 5   6  o 227.279 6.0190 499139.19  26395.35  515932.81  37313.73  482318.50  37343.62  231.000 8.3781 223.326 8.6751 7.673416       12.06028  
1 1 1 -13 5   7  o 178.318 4.8889 307268.69  16820.18  309715.00  23776.23  304817.81  23798.44  178.961 6.8923 177.536 6.9546 1.425034       9.791365  
1 1 1 -13 5   8  o 101.441 3.2510 99465.38   6360.64   111610.80  8997.25   87330.52   8993.36   107.423 4.3459 94.973  4.9201 12.44998       6.564620  
1 1 1 -13 5   9  o 185.724 7.1572 333563.69  25622.87  0.0000     0.0000    333563.69  25622.87  ?       ?      185.724 7.1572 0.000000       7.157222  
1 1 1 -13 5   10 o 203.993 7.7515 402400.91  30481.80  402400.91  30481.80  0.0000     0.0000    203.993 7.7515 ?       ?      0.000000       7.751494  
1 1 1 -13 5   11 o 187.520 5.1070 339795.19  18477.45  339795.19  18477.45  0.0000     0.0000    187.520 5.1070 ?       ?      0.000000       5.107038  
1 1 1 -13 5   12 f 227.136 8.5274 498866.19  37338.67  498866.19  37338.67  0.0000     0.0000    227.136 8.5274 ?       ?      0.000000       8.527361  
1 1 1 -13 5   13 f 62.332  2.5742 37580.48   3092.10   37580.48   3092.10   0.0000     0.0000    62.332  2.5742 ?       ?      0.000000       2.574238  
1 1 1 -13 5   14 o 84.304  2.9270 68710.61   4758.26   68710.61   4758.26   0.0000     0.0000    84.304  2.9270 ?       ?      0.000000       2.927032  
1 1 1 -13 5   15 o 49.887  2.4094 24087.35   2314.42   24087.35   2314.42   0.0000     0.0000    49.887  2.4094 ?       ?      0.000000       2.409399  
1 1 1 -13 5   16 o 184.715 5.0240 329706.50  17905.13  329706.50  17905.13  0.0000     0.0000    184.715 5.0240 ?       ?      0.000000       5.023981  
1 1 1 -13 5   17 o 41.203  2.3224 16445.28   1840.51   16445.28   1840.51   0.0000     0.0000    41.203  2.3224 ?       ?      0.000000       2.322403  
1 1 1 -13 5   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 5   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 5   20 o 125.830 3.7208 153019.00  9031.83   153019.00  9031.83   0.0000     0.0000    125.830 3.7208 ?       ?      0.000000       3.720834  
1 1 1 -13 5   21 o 32.905  2.2232 10502.69   1404.49   10502.69   1404.49   0.0000     0.0000    32.905  2.2232 ?       ?      0.000000       2.223228  
1 1 1 -13 5   22 o 26.323  2.2173 6738.11    1116.69   6738.11    1116.69   0.0000     0.0000    26.323  2.2173 ?       ?      0.000000       2.217285  
1 1 1 -13 5   23 o 65.870  2.5938 41961.16   3293.15   41961.16   3293.15   0.0000     0.0000    65.870  2.5938 ?       ?      0.000000       2.593847  
1 1 1 -13 5   24 o 104.682 3.2764 105918.50  6615.53   105918.50  6615.53   0.0000     0.0000    104.682 3.2764 ?       ?      0.000000       3.276397  
1 1 1 -13 5   25 o 24.991  2.2203 6078.30    1060.43   6078.30    1060.43   0.0000     0.0000    24.991  2.2203 ?       ?      0.000000       2.220281  
1 1 1 -13 5   26 o 73.377  2.7114 52060.69   3835.61   52060.69   3835.61   0.0000     0.0000    73.377  2.7114 ?       ?      0.000000       2.711398  
1 1 1 -13 5   27 o 41.892  2.3009 16997.21   1854.31   16997.21   1854.31   0.0000     0.0000    41.892  2.3009 ?       ?      0.000000       2.300854  
1 1 1 -13 5   28 o 45.613  2.3432 20142.57   2057.14   20142.57   2057.14   0.0000     0.0000    45.613  2.3432 ?       ?      0.000000       2.343190  
1 1 1 -13 6   1  o 281.482 7.3029 765586.50  39665.40  767014.69  56062.68  764155.12  56128.07  281.650 10.325 281.123 10.356 0.5274048      14.62343  
1 1 1 -13 6   2  o 95.241  3.1366 87684.51   5761.32   88743.90   8128.02   86614.76   8167.60   95.766  4.4067 94.604  4.4833 1.161835       6.286356  
1 1 1 -13 6   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 6   4  o 227.324 8.5274 499689.59  37369.83  499689.59  37369.83  0.0000     0.0000    227.324 8.5274 ?       ?      0.000000       8.527408  
1 1 1 -13 6   5  o 172.207 6.7289 286791.31  22335.02  286791.31  22335.02  0.0000     0.0000    172.207 6.7289 ?       ?      0.000000       6.728858  
1 1 1 -13 6   6  o 148.681 5.9943 213804.09  17176.46  0.0000     0.0000    213804.09  17176.46  ?       ?      148.681 5.9943 0.000000       5.994318  
1 1 1 -13 6   7  o 195.995 5.2940 371197.09  20019.86  395331.50  28301.79  347026.59  28322.92  202.209 7.2592 189.416 7.7591 12.79298       10.62542  
1 1 1 -13 6   8  o 162.592 4.5352 255469.09  14226.49  254084.09  20118.63  256854.30  20119.95  162.086 6.4400 162.970 6.4052 -0.8839111     9.083009  
1 1 1 -13 6   9  o 76.337  2.6401 56336.96   3886.33   54658.20   5219.84   58425.00   5821.45   75.150  3.6072 77.688  3.8925 -2.538361      5.306943  
1 1 1 -13 6   10 o 76.359  2.7944 56377.40   4113.83   52298.59   5825.59   60434.56   5810.11   73.479  4.1218 79.020  3.8186 -5.540932      5.618845  
1 1 1 -13 6   11 o 142.640 4.1056 196626.50  11297.76  196626.50  11297.76  0.0000     0.0000    142.640 4.1056 ?       ?      0.000000       4.105568  
1 1 1 -13 6   12 o 74.535  2.7739 53718.69   3985.86   53718.69   3985.86   0.0000     0.0000    74.535  2.7739 ?       ?      0.000000       2.773886  
1 1 1 -13 6   13 o 214.447 5.7172 444375.19  23656.35  444375.19  23656.35  0.0000     0.0000    214.447 5.7172 ?       ?      0.000000       5.717219  
1 1 1 -13 6   14 o 150.307 4.2595 218325.80  12351.80  218325.80  12351.80  0.0000     0.0000    150.307 4.2595 ?       ?      0.000000       4.259518  
1 1 1 -13 6   15 o 41.853  3.3091 17019.88   2652.85   17019.88   2652.85   0.0000     0.0000    41.853  3.3091 ?       ?      0.000000       3.309057  
1 1 1 -13 6   16 o 85.413  2.9441 70528.49   4848.98   70528.49   4848.98   0.0000     0.0000    85.413  2.9441 ?       ?      0.000000       2.944054  
1 1 1 -13 6   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 6   18 o 60.607  3.6034 35594.36   4198.62   35594.36   4198.62   0.0000     0.0000    60.607  3.6034 ?       ?      0.000000       3.603437  
1 1 1 -13 6   19 o 101.093 3.2231 98782.96   6284.39   98782.96   6284.39   0.0000     0.0000    101.093 3.2231 ?       ?      0.000000       3.223058  
1 1 1 -13 6   20 o 33.982  2.2293 11198.37   1454.94   11198.37   1454.94   0.0000     0.0000    33.982  2.2293 ?       ?      0.000000       2.229339  
1 1 1 -13 6   21 o 62.815  2.5548 38162.55   3092.74   38162.55   3092.74   0.0000     0.0000    62.815  2.5548 ?       ?      0.000000       2.554823  
1 1 1 -13 6   22 o 89.205  2.9954 76924.60   5152.93   76924.60   5152.93   0.0000     0.0000    89.205  2.9954 ?       ?      0.000000       2.995385  
1 1 1 -13 6   23 o 28.700  2.1929 8000.02    1206.24   8000.02    1206.24   0.0000     0.0000    28.700  2.1929 ?       ?      0.000000       2.192918  
1 1 1 -13 6   24 o 64.314  2.5721 40004.20   3188.19   40004.20   3188.19   0.0000     0.0000    64.314  2.5721 ?       ?      0.000000       2.572085  
1 1 1 -13 6   25 o 48.192  2.3487 22478.79   2179.29   22478.79   2179.29   0.0000     0.0000    48.192  2.3487 ?       ?      0.000000       2.348681  
1 1 1 -13 6   26 o 28.274  2.2123 7766.30    1198.35   7766.30    1198.35   0.0000     0.0000    28.274  2.2123 ?       ?      0.000000       2.212291  
1 1 1 -13 6   27 o 23.863  2.2208 5546.17    1011.70   5546.17    1011.70   0.0000     0.0000    23.863  2.2208 ?       ?      0.000000       2.220807  
1 1 1 -13 7   1  o 125.232 3.8375 151579.41  9270.15   160691.09  12707.61  141214.80  13553.16  128.900 5.1150 120.791 5.8272 8.109184       7.753638  
1 1 1 -13 7   2  o 92.188  3.0798 82155.52   5475.44   84538.87   7723.73   79747.68   7763.30   93.470  4.2903 90.769  4.4422 2.700356       6.175729  
1 1 1 -13 7   3  o 235.635 6.2160 536514.88  28261.74  536913.38  39951.15  536115.81  39985.14  235.641 8.7945 235.465 8.8087 0.1758728      12.44733  
1 1 1 -13 7   4  o 246.147 6.4650 585446.81  30705.71  586516.00  43417.25  584376.81  43431.62  246.287 9.1442 245.836 9.1641 0.4509125      12.94598  
1 1 1 -13 7   5  o 226.955 6.0134 497719.59  26333.59  528691.69  37239.21  466740.41  37243.44  233.846 8.2589 219.680 8.7965 14.16669       12.06597  
1 1 1 -13 7   6  o 94.332  3.0785 86015.61   5600.65   82894.71   7815.98   89309.23   8029.36   92.550  4.3854 96.074  4.3388 -3.523987      6.169050  
1 1 1 -13 7   7  o 152.495 4.3147 224728.80  12693.94  242059.09  17945.17  207372.20  17958.72  158.220 5.8832 146.408 6.3668 11.81168       8.668797  
1 1 1 -13 7   8  o 207.549 5.5585 416248.09  22259.57  432653.31  31476.38  399835.81  31483.20  211.535 7.7180 203.330 8.0335 8.204147       11.14017  
1 1 1 -13 7   9  o 114.078 3.4987 125781.10  7698.83   127316.30  10897.96  124251.50  10877.65  114.721 4.9305 113.327 4.9824 1.394035       7.009541  
1 1 1 -13 7   10 o 70.538  2.7006 48115.08   3672.07   42211.50   5204.14   53968.78   5182.11   65.990  4.1039 74.673  3.6041 -8.683571      5.461817  
1 1 1 -13 7   11 o 278.234 7.2306 748021.88  38819.29  748021.88  38819.29  0.0000     0.0000    278.234 7.2306 ?       ?      0.000000       7.230617  
1 1 1 -13 7   12 o 81.812  2.7957 64704.99   4410.66   64704.99   4410.66   0.0000     0.0000    81.812  2.7957 ?       ?      0.000000       2.795740  
1 1 1 -13 7   13 o 93.828  3.1084 85102.84   5624.65   85102.84   5624.65   0.0000     0.0000    93.828  3.1084 ?       ?      0.000000       3.108366  
1 1 1 -13 7   14 o 102.243 3.2629 101044.30  6434.38   101044.30  6434.38   0.0000     0.0000    102.243 3.2629 ?       ?      0.000000       3.262860  
1 1 1 -13 7   15 o 101.751 3.2497 100073.10  6377.48   100073.10  6377.48   0.0000     0.0000    101.751 3.2497 ?       ?      0.000000       3.249670  
1 1 1 -13 7   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 7   17 o 76.317  2.7840 56314.97   4096.25   56314.97   4096.25   0.0000     0.0000    76.317  2.7840 ?       ?      0.000000       2.783951  
1 1 1 -13 7   18 o 83.123  2.8955 66799.59   4641.00   66799.59   4641.00   0.0000     0.0000    83.123  2.8955 ?       ?      0.000000       2.895489  
1 1 1 -13 7   19 o 67.909  2.6398 44597.24   3455.40   44597.24   3455.40   0.0000     0.0000    67.909  2.6398 ?       ?      0.000000       2.639799  
1 1 1 -13 7   20 o 66.453  2.6123 42706.55   3345.97   42706.55   3345.97   0.0000     0.0000    66.453  2.6123 ?       ?      0.000000       2.612328  
1 1 1 -13 7   21 o 129.172 3.7914 161253.70  9447.65   161253.70  9447.65   0.0000     0.0000    129.172 3.7914 ?       ?      0.000000       3.791371  
1 1 1 -13 7   22 o 14.634  2.3441 2120.00    640.139   2120.00    640.139   0.0000     0.0000    14.634  2.3441 ?       ?      0.000000       2.344096  
1 1 1 -13 7   23 o 89.076  2.9866 76702.73   5130.46   76702.73   5130.46   0.0000     0.0000    89.076  2.9866 ?       ?      0.000000       2.986618  
1 1 1 -13 7   24 o 48.770  2.3595 23021.19   2215.68   23021.19   2215.68   0.0000     0.0000    48.770  2.3595 ?       ?      0.000000       2.359457  
1 1 1 -13 7   25 o 73.651  2.7233 52450.45   3866.77   52450.45   3866.77   0.0000     0.0000    73.651  2.7233 ?       ?      0.000000       2.723261  
1 1 1 -13 7   26 o 52.334  2.4003 26501.85   2419.47   26501.85   2419.47   0.0000     0.0000    52.334  2.4003 ?       ?      0.000000       2.400309  
1 1 1 -13 7   27 o 91.029  3.0240 80100.74   5308.64   80100.74   5308.64   0.0000     0.0000    91.029  3.0240 ?       ?      0.000000       3.023973  
1 1 1 -13 8   1  o 224.773 5.9641 488196.00  25866.47  486310.41  36573.83  490083.00  36587.61  224.258 8.4600 225.129 8.4303 -0.8705139     11.94327  
1 1 1 -13 8   2  f 185.981 5.0678 334242.09  18184.96  347098.69  25697.42  321345.31  25737.47  189.464 7.0354 182.279 7.3263 7.185760       10.15734  
1 1 1 -13 8   3  f 104.203 3.3081 104953.40  6648.78   105167.10  9386.18   104738.20  9419.50   104.257 4.6737 104.042 4.7001 0.2144241      6.628335  
1 1 1 -13 8   4  o 222.413 5.9063 477997.59  25346.49  466034.00  35833.80  489976.69  35856.92  219.526 8.4682 225.110 8.2620 -5.584351      11.83095  
1 1 1 -13 8   5  o 75.156  2.7857 54616.99   4036.25   59598.07   5709.39   49640.34   5706.85   78.472  3.7785 71.580  4.1461 6.891998       5.609593  
1 1 1 -13 8   6  o 57.031  2.5064 31466.81   2753.75   36373.48   3899.33   26584.96   3889.46   61.286  3.3068 52.327  3.8764 8.958523       5.095220  
1 1 1 -13 8   7  f 79.643  2.8550 61327.19   4384.03   56801.52   6199.73   65853.53   6200.19   76.582  4.2081 82.491  3.9031 -5.908752      5.739532  
1 1 1 -13 8   8  o 78.573  2.8361 59691.69   4296.54   61853.89   6075.21   57528.02   6077.25   79.938  3.9475 77.077  4.0974 2.860870       5.689629  
1 1 1 -13 8   9  o 115.964 3.5375 129972.60  7912.97   128644.40  11198.45  131297.09  11182.83  115.314 5.0408 116.501 4.9819 -1.187630      7.087227  
1 1 1 -13 8   10 o 65.689  2.6231 41732.78   3321.00   43623.71   4710.85   39864.53   4682.50   67.115  3.6483 64.141  3.7972 2.974472       5.265773  
1 1 1 -13 8   11 o 135.920 3.9636 178540.80  10392.84  178540.80  10392.84  0.0000     0.0000    135.920 3.9636 ?       ?      0.000000       3.963551  
1 1 1 -13 8   12 o 188.448 5.1299 343167.59  18652.06  343167.59  18652.06  0.0000     0.0000    188.448 5.1299 ?       ?      0.000000       5.129900  
1 1 1 -13 8   13 o 152.561 4.3172 224922.41  12706.81  224922.41  12706.81  0.0000     0.0000    152.561 4.3172 ?       ?      0.000000       4.317191  
1 1 1 -13 8   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 8   15 o 173.459 4.7745 290750.81  15978.66  290750.81  15978.66  0.0000     0.0000    173.459 4.7745 ?       ?      0.000000       4.774499  
1 1 1 -13 8   16 o 21.342  2.2419 4446.85    910.261   4446.85    910.261   0.0000     0.0000    21.342  2.2419 ?       ?      0.000000       2.241908  
1 1 1 -13 8   17 o 71.285  2.7017 49138.84   3712.61   49138.84   3712.61   0.0000     0.0000    71.285  2.7017 ?       ?      0.000000       2.701688  
1 1 1 -13 8   18 o 94.940  3.1145 87129.82   5702.67   87129.82   5702.67   0.0000     0.0000    94.940  3.1145 ?       ?      0.000000       3.114487  
1 1 1 -13 8   19 o 36.140  2.2499 12660.76   1562.48   12660.76   1562.48   0.0000     0.0000    36.140  2.2499 ?       ?      0.000000       2.249853  
1 1 1 -13 8   20 o 58.336  2.4986 32920.95   2808.35   32920.95   2808.35   0.0000     0.0000    58.336  2.4986 ?       ?      0.000000       2.498560  
1 1 1 -13 8   21 o 63.420  2.5683 38901.16   3139.07   38901.16   3139.07   0.0000     0.0000    63.420  2.5683 ?       ?      0.000000       2.568299  
1 1 1 -13 8   22 o 47.777  2.3595 22095.10   2170.34   22095.10   2170.34   0.0000     0.0000    47.777  2.3595 ?       ?      0.000000       2.359529  
1 1 1 -13 8   23 o 40.283  2.2719 15718.68   1760.21   15718.68   1760.21   0.0000     0.0000    40.283  2.2719 ?       ?      0.000000       2.271855  
1 1 1 -13 8   24 o 70.754  2.6791 48409.32   3654.11   48409.32   3654.11   0.0000     0.0000    70.754  2.6791 ?       ?      0.000000       2.679064  
1 1 1 -13 8   25 o 29.341  2.2150 8360.31    1245.83   8360.31    1245.83   0.0000     0.0000    29.341  2.2150 ?       ?      0.000000       2.214983  
1 1 1 -13 8   26 o 45.482  2.3373 20027.78   2046.12   20027.78   2046.12   0.0000     0.0000    45.482  2.3373 ?       ?      0.000000       2.337315  
1 1 1 -13 9   1  o 48.637  3.4183 22954.48   3190.32   0.0000     0.0000    22954.48   3190.32   ?       ?      48.637  3.4183 0.000000       3.418341  
1 1 1 -13 9   2  o 132.126 3.8824 168713.91  9895.75   174191.00  13987.93  163226.20  14001.47  134.202 5.4082 129.895 5.5946 4.307449       7.781295  
1 1 1 -13 9   3  o 237.635 6.2629 545659.38  28716.80  544371.62  40591.20  546949.69  40632.23  237.271 8.8741 237.833 8.8619 -0.5624084     12.54127  
1 1 1 -13 9   4  o 213.041 5.6902 438567.50  23390.04  454012.09  33062.81  423093.59  33094.24  216.693 7.9140 209.163 8.2089 7.530090       11.40248  
1 1 1 -13 9   5  o 77.726  2.6911 58405.87   4033.38   53705.70   5420.60   64236.20   6037.23   74.482  3.7808 81.472  3.8480 -6.989555      5.394589  
1 1 1 -13 9   6  o 160.747 4.5000 249702.59  13955.74  250395.70  19744.47  249010.70  19728.35  160.907 6.3665 160.460 6.3791 0.4468231      9.012514  
1 1 1 -13 9   7  o 217.512 5.7928 457167.00  24311.88  449205.50  34391.90  465119.50  34372.47  215.527 8.2781 219.323 8.1292 -3.795624      11.60223  
1 1 1 -13 9   8  o 169.217 4.6863 276709.09  15299.74  264135.00  21638.80  289279.31  21635.41  165.252 6.7949 172.963 6.4886 -7.711258      9.395384  
1 1 1 -13 9   9  o 81.970  2.8030 64955.76   4430.63   54863.65   6033.78   76765.13   6526.97   75.262  4.1676 89.081  3.8027 -13.81901      5.641741  
1 1 1 -13 9   10 o 18.364  1.7549 3286.01    614.804   2637.86    717.866   5069.75    1190.89   16.363  2.3381 22.746  2.7680 -6.382866      3.623293  
1 1 1 -13 9   11 o 79.699  4.0542 61492.55   6219.46   61492.55   6219.46   0.0000     0.0000    79.699  4.0542 ?       ?      0.000000       4.054168  
1 1 1 -13 9   12 o 46.633  2.3931 21053.84   2148.00   21053.84   2148.00   0.0000     0.0000    46.633  2.3931 ?       ?      0.000000       2.393127  
1 1 1 -13 9   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 9   14 o 251.201 6.5807 609734.19  31896.80  609734.19  31896.80  0.0000     0.0000    251.201 6.5807 ?       ?      0.000000       6.580671  
1 1 1 -13 9   15 o 90.556  3.0425 79273.45   5313.22   79273.45   5313.22   0.0000     0.0000    90.556  3.0425 ?       ?      0.000000       3.042470  
1 1 1 -13 9   16 o 169.819 4.6936 278679.50  15378.37  278679.50  15378.37  0.0000     0.0000    169.819 4.6936 ?       ?      0.000000       4.693646  
1 1 1 -13 9   17 o 98.823  3.1927 94398.95   6085.10   94398.95   6085.10   0.0000     0.0000    98.823  3.1927 ?       ?      0.000000       3.192650  
1 1 1 -13 9   18 o 97.418  3.1623 91734.17   5941.54   91734.17   5941.54   0.0000     0.0000    97.418  3.1623 ?       ?      0.000000       3.162336  
1 1 1 -13 9   19 o 58.769  2.5072 33410.59   2839.05   33410.59   2839.05   0.0000     0.0000    58.769  2.5072 ?       ?      0.000000       2.507240  
1 1 1 -13 9   20 o 32.439  2.2242 10208.46   1384.94   10208.46   1384.94   0.0000     0.0000    32.439  2.2242 ?       ?      0.000000       2.224202  
1 1 1 -13 9   21 o 35.520  2.2400 12230.96   1528.73   12230.96   1528.73   0.0000     0.0000    35.520  2.2400 ?       ?      0.000000       2.240015  
1 1 1 -13 9   22 o 73.132  2.7181 51714.16   3832.22   51714.16   3832.22   0.0000     0.0000    73.132  2.7181 ?       ?      0.000000       2.718142  
1 1 1 -13 9   23 o 39.663  2.2654 15239.82   1728.02   15239.82   1728.02   0.0000     0.0000    39.663  2.2654 ?       ?      0.000000       2.265406  
1 1 1 -13 9   24 o 23.577  2.2137 5414.98    996.185   5414.98    996.185   0.0000     0.0000    23.577  2.2137 ?       ?      0.000000       2.213748  
1 1 1 -13 9   25 o 81.033  2.8556 63483.82   4461.73   63483.82   4461.73   0.0000     0.0000    81.033  2.8556 ?       ?      0.000000       2.855558  
1 1 1 -13 9   26 o 31.538  2.2403 9653.09    1355.65   9653.09    1355.65   0.0000     0.0000    31.538  2.2403 ?       ?      0.000000       2.240347  
1 1 1 -13 10  1  o 110.626 3.4857 118289.60  7437.56   117799.20  10658.58  118755.10  10383.43  110.338 5.0151 110.792 4.8648 -0.4544144     6.986969  
1 1 1 -13 10  2  o 56.434  2.5106 30813.71   2729.31   31442.87   3864.99   30187.89   3854.70   56.955  3.5313 55.798  3.5964 1.156807       5.040212  
1 1 1 -13 10  3  o 133.731 4.0519 172848.09  10452.61  162031.50  15397.80  182092.70  14235.01  129.391 6.1799 137.219 5.3822 -7.827164      8.195061  
1 1 1 -13 10  4  o 126.438 3.7594 154502.80  9169.38   154439.80  12953.30  154566.20  12981.67  126.356 5.3202 126.407 5.3297 -0.5139923E-01 7.530640  
1 1 1 -13 10  5  o 83.441  2.9259 67311.33   4707.50   71123.74   6649.28   63480.20   6665.58   85.729  4.0275 80.968  4.2780 4.761101       5.875506  
1 1 1 -13 10  6  o 247.310 9.1948 591401.50  43838.68  0.0000     0.0000    591401.50  43838.68  ?       ?      247.310 9.1948 0.000000       9.194820  
1 1 1 -13 10  7  o 201.582 5.4251 392662.19  21100.55  387148.81  29856.39  398164.09  29825.00  200.085 7.7413 202.920 7.6243 -2.835098      10.86542  
1 1 1 -13 10  8  f 271.777 7.0731 713708.19  37092.13  714559.81  52469.50  712857.50  52442.89  271.847 10.011 271.523 10.018 0.3246765      14.16317  
1 1 1 -13 10  9  o 176.822 4.8551 302133.31  16563.54  312689.19  23439.44  291604.50  23409.35  179.825 6.7615 173.638 6.9953 6.186737       9.728896  
1 1 1 -13 10  10 o 114.764 3.5122 127296.80  7774.97   131423.80  11014.38  123197.90  10976.65  116.561 4.9040 112.841 5.0498 3.719849       7.039140  
1 1 1 -13 10  11 o 75.844  3.9596 55696.75   5779.57   55696.75   5779.57   0.0000     0.0000    75.844  3.9596 ?       ?      0.000000       3.959572  
1 1 1 -13 10  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 10  13 o 180.045 4.9332 313247.31  17136.77  313247.31  17136.77  0.0000     0.0000    180.045 4.9332 ?       ?      0.000000       4.933192  
1 1 1 -13 10  14 o 47.806  2.3915 22123.13   2200.87   22123.13   2200.87   0.0000     0.0000    47.806  2.3915 ?       ?      0.000000       2.391473  
1 1 1 -13 10  15 o 67.672  2.6563 44287.94   3464.72   44287.94   3464.72   0.0000     0.0000    67.672  2.6563 ?       ?      0.000000       2.656280  
1 1 1 -13 10  16 o 165.575 4.6000 264927.19  14694.72  264927.19  14694.72  0.0000     0.0000    165.575 4.6000 ?       ?      0.000000       4.599988  
1 1 1 -13 10  17 o 159.865 4.4729 246972.70  13795.80  246972.70  13795.80  0.0000     0.0000    159.865 4.4729 ?       ?      0.000000       4.472904  
1 1 1 -13 10  18 o 77.535  2.8052 58125.60   4193.49   58125.60   4193.49   0.0000     0.0000    77.535  2.8052 ?       ?      0.000000       2.805190  
1 1 1 -13 10  19 o 58.835  2.5110 33486.05   2846.55   33486.05   2846.55   0.0000     0.0000    58.835  2.5110 ?       ?      0.000000       2.511028  
1 1 1 -13 10  20 o 83.384  2.9036 67219.28   4668.59   67219.28   4668.59   0.0000     0.0000    83.384  2.9036 ?       ?      0.000000       2.903588  
1 1 1 -13 10  21 o 78.448  2.8161 59500.71   4259.45   59500.71   4259.45   0.0000     0.0000    78.448  2.8161 ?       ?      0.000000       2.816096  
1 1 1 -13 10  22 f 67.417  2.6301 43953.63   3417.72   43953.63   3417.72   0.0000     0.0000    67.417  2.6301 ?       ?      0.000000       2.630109  
1 1 1 -13 10  23 o 30.206  2.2116 8857.41    1281.15   8857.41    1281.15   0.0000     0.0000    30.206  2.2116 ?       ?      0.000000       2.211560  
1 1 1 -13 10  24 o 24.746  2.2204 5960.67    1049.85   5960.67    1049.85   0.0000     0.0000    24.746  2.2204 ?       ?      0.000000       2.220375  
1 1 1 -13 10  25 o 22.889  2.2498 5107.90    981.687   5107.90    981.687   0.0000     0.0000    22.889  2.2498 ?       ?      0.000000       2.249847  
1 1 1 -13 11  1  o 182.517 7.0688 322150.31  24869.02  0.0000     0.0000    322150.31  24869.02  ?       ?      182.517 7.0688 0.000000       7.068819  
1 1 1 -13 11  2  f 158.194 4.4515 241838.50  13586.08  246315.91  19229.01  237375.41  19198.28  159.593 6.2511 156.661 6.3588 2.932007       8.916855  
1 1 1 -13 11  3  o 270.059 7.0346 704713.69  36657.03  735340.19  51852.52  674114.81  51829.22  275.786 9.7510 264.025 10.184 11.76199       14.09949  
1 1 1 -13 11  4  o 128.279 3.9086 159044.09  9671.73   143369.50  14164.14  172736.91  13238.52  121.701 6.0455 133.651 5.1386 -11.95010      7.934297  
1 1 1 -13 11  5  o 79.690  2.8598 61399.52   4394.02   55855.82   6204.50   66977.63   6223.72   75.937  4.2477 83.194  3.8844 -7.256584      5.756039  
1 1 1 -13 11  6  o 111.063 3.4462 119222.10  7382.70   120837.90  10436.39  117603.60  10445.04  111.762 4.8469 110.250 4.9181 1.511826       6.905046  
1 1 1 -13 11  7  o 112.756 3.4816 122883.20  7572.39   111856.40  10717.40  133875.41  10700.56  107.505 5.1774 117.653 4.7191 -10.14787      7.005363  
1 1 1 -13 11  8  o 182.049 4.9775 320257.69  17483.23  327242.00  24741.81  313292.31  24708.26  183.960 6.9770 179.985 7.1226 3.975082       9.970401  
1 1 1 -13 11  9  f 71.419  3.8761 49397.61   5326.04   49397.61   5326.04   0.0000     0.0000    71.419  3.8761 ?       ?      0.000000       3.876061  
1 1 1 -13 11  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 11  11 o 34.432  3.2470 11549.51   2133.61   11549.51   2133.61   0.0000     0.0000    34.432  3.2470 ?       ?      0.000000       3.247022  
1 1 1 -13 11  12 o 112.736 3.4847 122839.90  7577.67   122839.90  7577.67   0.0000     0.0000    112.736 3.4847 ?       ?      0.000000       3.484698  
1 1 1 -13 11  13 o 109.889 3.4256 116716.00  7260.88   116716.00  7260.88   0.0000     0.0000    109.889 3.4256 ?       ?      0.000000       3.425595  
1 1 1 -13 11  14 f 110.039 3.4216 117033.80  7262.40   117033.80  7262.40   0.0000     0.0000    110.039 3.4216 ?       ?      0.000000       3.421626  
1 1 1 -13 11  15 o 128.490 3.7982 159558.41  9414.48   159558.41  9414.48   0.0000     0.0000    128.490 3.7982 ?       ?      0.000000       3.798159  
1 1 1 -13 11  16 o 22.601  2.2170 4979.67    955.218   4979.67    955.218   0.0000     0.0000    22.601  2.2170 ?       ?      0.000000       2.217023  
1 1 1 -13 11  17 o 59.191  2.5243 33892.13   2878.88   33892.13   2878.88   0.0000     0.0000    59.191  2.5243 ?       ?      0.000000       2.524275  
1 1 1 -13 11  18 o 26.205  2.2022 6677.43    1104.16   6677.43    1104.16   0.0000     0.0000    26.205  2.2022 ?       ?      0.000000       2.202210  
1 1 1 -13 11  19 o 101.311 3.2417 99211.19   6334.35   99211.19   6334.35   0.0000     0.0000    101.311 3.2417 ?       ?      0.000000       3.241707  
1 1 1 -13 11  20 f 97.960  3.1762 92758.46   6000.86   92758.46   6000.86   0.0000     0.0000    97.960  3.1762 ?       ?      0.000000       3.176212  
1 1 1 -13 11  21 o 60.274  2.5261 35141.65   2933.86   35141.65   2933.86   0.0000     0.0000    60.274  2.5261 ?       ?      0.000000       2.526061  
1 1 1 -13 11  22 o 80.169  2.8438 62138.66   4395.94   62138.66   4395.94   0.0000     0.0000    80.169  2.8438 ?       ?      0.000000       2.843824  
1 1 1 -13 11  23 o 70.571  2.6828 48158.96   3649.62   48158.96   3649.62   0.0000     0.0000    70.571  2.6828 ?       ?      0.000000       2.682776  
1 1 1 -13 11  24 o 33.241  2.2595 10718.64   1441.87   10718.64   1441.87   0.0000     0.0000    33.241  2.2595 ?       ?      0.000000       2.259517  
1 1 1 -13 12  1  o 44.143  2.3571 18869.43   2002.09   16951.44   2830.28   20790.43   2832.49   41.749  3.5438 46.292  3.1878 -4.543018      4.766657  
1 1 1 -13 12  2  o 151.817 6.1055 222915.41  17864.31  0.0000     0.0000    222915.41  17864.31  ?       ?      151.817 6.1055 0.000000       6.105541  
1 1 1 -13 12  3  o 123.316 3.7065 146971.50  8817.10   153730.41  12486.99  140250.80  12451.61  126.072 5.1395 120.399 5.3687 5.673630       7.432168  
1 1 1 -13 12  4  o 133.104 3.9100 171221.59  10039.93  170335.80  14213.94  172103.70  14183.31  132.701 5.5587 133.390 5.5178 -0.6897583     7.832311  
1 1 1 -13 12  5  o 83.664  2.9366 67672.78   4737.43   68733.71   6703.67   66614.32   6695.83   84.268  4.1319 82.953  4.1933 1.315620       5.886931  
1 1 1 -13 12  6  o 20.999  2.2428 4306.56    895.495   5791.44    1266.99   2824.35    1265.85   24.336  2.7436 16.767  3.9710 7.569410       4.826575  
1 1 1 -13 12  7  o 166.683 4.6306 268484.50  14891.54  271922.41  21062.86  265048.59  21056.78  167.685 6.5166 165.546 6.5996 2.139526       9.274707  
1 1 1 -13 12  8  o 162.099 6.4205 254121.09  20059.37  254121.09  20059.37  0.0000     0.0000    162.099 6.4205 ?       ?      0.000000       6.420476  
1 1 1 -13 12  9  f 11.933  3.3018 1415.86    786.658   0.0000     0.0000    1415.86    786.658   ?       ?      11.933  3.3018 0.000000       3.301818  
1 1 1 -13 12  10 o 76.515  2.8046 56607.49   4137.21   57596.45   5882.73   55639.65   5819.58   77.130  3.9626 75.804  3.9893 1.326469       5.622918  
1 1 1 -13 12  11 o 172.565 6.7556 287984.81  22470.05  287984.81  22470.05  0.0000     0.0000    172.565 6.7556 ?       ?      0.000000       6.755566  
1 1 1 -13 12  12 o 71.747  2.7445 49779.05   3795.74   49779.05   3795.74   0.0000     0.0000    71.747  2.7445 ?       ?      0.000000       2.744493  
1 1 1 -13 12  13 o 69.345  2.6962 46503.80   3603.90   46503.80   3603.90   0.0000     0.0000    69.345  2.6962 ?       ?      0.000000       2.696215  
1 1 1 -13 12  14 o 109.638 3.4149 116182.80  7221.76   116182.80  7221.76   0.0000     0.0000    109.638 3.4149 ?       ?      0.000000       3.414937  
1 1 1 -13 12  15 o 96.925  3.1667 90810.59   5919.64   90810.59   5919.64   0.0000     0.0000    96.925  3.1667 ?       ?      0.000000       3.166739  
1 1 1 -13 12  16 f 44.568  2.3438 19232.76   2010.24   19232.76   2010.24   0.0000     0.0000    44.568  2.3438 ?       ?      0.000000       2.343826  
1 1 1 -13 12  17 o 93.048  3.0875 83692.81   5540.44   83692.81   5540.44   0.0000     0.0000    93.048  3.0875 ?       ?      0.000000       3.087528  
1 1 1 -13 12  18 o 42.698  2.3181 17656.05   1904.30   17656.05   1904.30   0.0000     0.0000    42.698  2.3181 ?       ?      0.000000       2.318091  
1 1 1 -13 12  19 o 107.270 3.3596 111219.50  6951.22   111219.50  6951.22   0.0000     0.0000    107.270 3.3596 ?       ?      0.000000       3.359616  
1 1 1 -13 12  20 o 46.317  2.3513 20767.80   2096.30   20767.80   2096.30   0.0000     0.0000    46.317  2.3513 ?       ?      0.000000       2.351310  
1 1 1 -13 12  21 o 99.281  3.1953 95275.40   6118.49   95275.40   6118.49   0.0000     0.0000    99.281  3.1953 ?       ?      0.000000       3.195322  
1 1 1 -13 12  22 o 109.488 3.3936 115864.40  7166.86   115864.40  7166.86   0.0000     0.0000    109.488 3.3936 ?       ?      0.000000       3.393572  
1 1 1 -13 12  23 o 18.721  2.2743 3434.26    805.429   3434.26    805.429   0.0000     0.0000    18.721  2.2743 ?       ?      0.000000       2.274311  
1 1 1 -13 12  24 o 23.598  2.2348 5425.19    1006.31   5425.19    1006.31   0.0000     0.0000    23.598  2.2348 ?       ?      0.000000       2.234796  
1 1 1 -13 13  1  o 59.391  2.5460 34122.61   2913.45   33648.98   4115.83   34598.30   4124.67   58.920  3.6348 59.751  3.5911 -0.8311272     5.109582  
1 1 1 -13 13  2  o 149.660 4.2623 216451.30  12306.66  216830.50  17400.88  216071.80  17407.62  149.730 6.0301 149.467 6.0431 0.2631531      8.537044  
1 1 1 -13 13  3  o 173.027 4.7821 289307.81  15964.07  299379.50  22588.03  279256.50  22565.21  175.954 6.6594 169.920 6.8907 6.034302       9.582773  
1 1 1 -13 13  4  o 66.003  2.6577 42134.14   3380.70   40372.87   4797.18   43871.90   4765.05   64.546  3.8662 67.305  3.6800 -2.758972      5.337590  
1 1 1 -13 13  5  o 117.420 3.6486 133260.41  8263.52   117521.50  11943.33  147714.20  11445.33  110.177 5.6318 123.590 4.8044 -13.41269      7.402690  
1 1 1 -13 13  6  o 38.179  3.2767 14178.87   2392.64   14178.87   2392.64   0.0000     0.0000    38.179  3.2767 ?       ?      0.000000       3.276699  
1 1 1 -13 13  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 13  8  o 65.829  2.6392 41911.75   3348.36   35885.47   4739.02   47919.14   4731.59   60.827  4.0575 70.359  3.4932 -9.532211      5.353977  
1 1 1 -13 13  9  o 107.501 3.3751 111699.00  6998.29   108148.50  9912.40   115227.60  9881.82   105.718 4.8682 109.138 4.6995 -3.419716      6.766407  
1 1 1 -13 13  10 o 110.683 3.4344 118406.80  7332.21   119957.30  10401.79  116875.40  10337.15  111.353 4.8486 109.909 4.8823 1.443993       6.880826  
1 1 1 -13 13  11 o 86.243  4.2389 71994.33   7038.37   71994.33   7038.37   0.0000     0.0000    86.243  4.2389 ?       ?      0.000000       4.238863  
1 1 1 -13 13  12 o 19.954  2.2940 3895.62    867.973   3895.62    867.973   0.0000     0.0000    19.954  2.2940 ?       ?      0.000000       2.294050  
1 1 1 -13 13  13 o 120.048 3.6356 139286.30  8418.92   139286.30  8418.92   0.0000     0.0000    120.048 3.6356 ?       ?      0.000000       3.635568  
1 1 1 -13 13  14 o 108.277 3.3914 113317.60  7082.92   113317.60  7082.92   0.0000     0.0000    108.277 3.3914 ?       ?      0.000000       3.391428  
1 1 1 -13 13  15 o 21.852  2.2428 4659.38    933.061   4659.38    933.061   0.0000     0.0000    21.852  2.2428 ?       ?      0.000000       2.242813  
1 1 1 -13 13  16 o 42.262  2.3254 17298.62   1890.59   17298.62   1890.59   0.0000     0.0000    42.262  2.3254 ?       ?      0.000000       2.325389  
1 1 1 -13 13  17 o 110.194 3.4203 117364.60  7269.83   117364.60  7269.83   0.0000     0.0000    110.194 3.4203 ?       ?      0.000000       3.420278  
1 1 1 -13 13  18 o 78.311  2.8234 59294.01   4263.01   59294.01   4263.01   0.0000     0.0000    78.311  2.8234 ?       ?      0.000000       2.823412  
1 1 1 -13 13  19 o 79.188  2.8389 60628.17   4334.40   60628.17   4334.40   0.0000     0.0000    79.188  2.8389 ?       ?      0.000000       2.838862  
1 1 1 -13 13  20 o 78.962  2.8273 60282.50   4304.51   60282.50   4304.51   0.0000     0.0000    78.962  2.8273 ?       ?      0.000000       2.827341  
1 1 1 -13 13  21 o 48.829  2.3864 23077.31   2243.54   23077.31   2243.54   0.0000     0.0000    48.829  2.3864 ?       ?      0.000000       2.386419  
1 1 1 -13 13  22 f 17.764  2.3346 3099.46    781.535   3099.46    781.535   0.0000     0.0000    17.764  2.3346 ?       ?      0.000000       2.334627  
1 1 1 -13 13  23 o 21.439  2.2629 4487.46    922.787   4487.46    922.787   0.0000     0.0000    21.439  2.2629 ?       ?      0.000000       2.262935  
1 1 1 -13 14  1  o 197.795 5.3391 378047.91  20375.90  380385.69  28805.42  375706.69  28826.33  198.335 7.5342 197.107 7.5870 1.227371       10.69233  
1 1 1 -13 14  2  o 165.618 4.6132 265065.31  14740.69  266627.59  20834.56  263499.50  20858.43  166.042 6.5100 165.062 6.5565 0.9802246      9.239406  
1 1 1 -13 14  3  o 124.039 3.7197 148697.80  8900.34   148452.91  12581.50  148943.09  12592.46  123.880 5.2710 124.085 5.2668 -0.2048950     7.451395  
1 1 1 -13 14  4  o 111.562 3.4740 120295.90  7475.57   103798.40  10577.15  136761.59  10566.95  103.544 5.3072 118.920 4.6099 -15.37616      7.029722  
1 1 1 -13 14  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 14  6  o 122.743 5.2306 145740.80  12370.41  0.0000     0.0000    145740.80  12370.41  ?       ?      122.743 5.2306 0.000000       5.230634  
1 1 1 -13 14  7  o 101.943 3.2858 100453.50  6460.50   86255.73   9163.91   114482.70  9109.37   94.379  5.0461 108.799 4.3442 -14.42005      6.658486  
1 1 1 -13 14  8  o 85.717  2.9760 71032.27   4918.98   63836.89   6975.06   78151.49   6938.05   81.186  4.4660 89.875  4.0074 -8.688934      6.000344  
1 1 1 -13 14  9  o 86.223  2.9731 71872.41   4943.30   77514.53   7010.92   66294.31   6971.02   89.504  4.0667 82.743  4.3781 6.761307       5.975387  
1 1 1 -13 14  10 o 47.660  2.3839 21987.96   2187.15   22617.71   3111.95   21373.25   3074.58   48.281  3.3585 46.923  3.4163 1.357822       4.790651  
1 1 1 -13 14  11 o 169.606 6.6577 278196.81  21764.77  278196.81  21764.77  0.0000     0.0000    169.606 6.6577 ?       ?      0.000000       6.657743  
1 1 1 -13 14  12 o 196.232 5.3053 372095.81  20086.78  372095.81  20086.78  0.0000     0.0000    196.232 5.3053 ?       ?      0.000000       5.305305  
1 1 1 -13 14  13 o 45.201  2.3751 19782.87   2065.97   19782.87   2065.97   0.0000     0.0000    45.201  2.3751 ?       ?      0.000000       2.375059  
1 1 1 -13 14  14 o 39.402  2.3108 15042.55   1750.65   15042.55   1750.65   0.0000     0.0000    39.402  2.3108 ?       ?      0.000000       2.310811  
1 1 1 -13 14  15 f 67.606  2.6695 44202.31   3478.42   44202.31   3478.42   0.0000     0.0000    67.606  2.6695 ?       ?      0.000000       2.669458  
1 1 1 -13 14  16 o 22.339  2.2536 4867.81    958.958   4867.81    958.958   0.0000     0.0000    22.339  2.2536 ?       ?      0.000000       2.253581  
1 1 1 -13 14  17 o 74.986  2.7748 54368.67   4011.29   54368.67   4011.29   0.0000     0.0000    74.986  2.7748 ?       ?      0.000000       2.774771  
1 1 1 -13 14  18 o 114.804 3.5108 127385.00  7774.72   127385.00  7774.72   0.0000     0.0000    114.804 3.5108 ?       ?      0.000000       3.510826  
1 1 1 -13 14  19 o 66.870  2.6372 43244.54   3398.93   43244.54   3398.93   0.0000     0.0000    66.870  2.6372 ?       ?      0.000000       2.637163  
1 1 1 -13 14  20 o 120.489 3.6226 140309.59  8419.90   140309.59  8419.90   0.0000     0.0000    120.489 3.6226 ?       ?      0.000000       3.622624  
1 1 1 -13 14  21 o 92.400  3.0661 82531.35   5463.72   82531.35   5463.72   0.0000     0.0000    92.400  3.0661 ?       ?      0.000000       3.066128  
1 1 1 -13 14  22 o 77.312  2.7916 57791.24   4161.21   57791.24   4161.21   0.0000     0.0000    77.312  2.7916 ?       ?      0.000000       2.791614  
1 1 1 -13 15  1  o 80.776  2.7663 63077.63   4308.92   68695.98   6387.46   58385.71   5837.12   84.254  3.9365 77.661  3.9044 6.592941       5.544418  
1 1 1 -13 15  2  o 144.566 4.1539 201970.91  11585.11  212899.80  16370.62  191006.80  16397.04  148.376 5.7238 140.515 6.0567 7.861786       8.333402  
1 1 1 -13 15  3  o 125.355 5.3050 152005.30  12813.62  152005.30  12813.62  0.0000     0.0000    125.355 5.3050 ?       ?      0.000000       5.304985  
1 1 1 -13 15  4  o 81.069  4.1176 63625.69   6425.43   0.0000     0.0000    63625.69   6425.43   ?       ?      81.069  4.1176 0.000000       4.117562  
1 1 1 -13 15  5  o 286.772 7.4375 794628.00  41155.26  789610.38  58211.78  799642.31  58192.88  285.766 10.566 287.580 10.496 -1.814606      14.89309  
1 1 1 -13 15  6  f 87.195  3.0143 73501.88   5068.14   71656.32   7184.82   75329.68   7150.18   86.035  4.3382 88.225  4.2087 -2.189415      6.044322  
1 1 1 -13 15  7  o 51.349  2.4614 25518.45   2433.78   23924.42   3467.11   27066.91   3417.20   49.643  3.6418 52.837  3.3664 -3.194504      4.959365  
1 1 1 -13 15  8  o 32.543  2.2758 10276.02   1421.22   13119.04   2031.83   7552.44    1988.69   36.746  2.8863 27.706  3.8181 9.040365       4.786325  
1 1 1 -13 15  9  o 88.195  3.0155 75196.29   5128.59   80347.89   7296.84   70166.88   7209.79   91.125  4.1573 85.131  4.4003 5.993828       6.053596  
1 1 1 -13 15  10 o 130.410 3.8427 164360.20  9667.13   165128.80  13718.42  163602.00  13624.84  130.658 5.4487 130.051 5.4368 0.6059723      7.697246  
1 1 1 -13 15  11 o 184.298 5.0408 328221.00  17924.14  328221.00  17924.14  0.0000     0.0000    184.298 5.0408 ?       ?      0.000000       5.040757  
1 1 1 -13 15  12 o 30.492  2.2617 9027.28    1322.35   9027.28    1322.35   0.0000     0.0000    30.492  2.2617 ?       ?      0.000000       2.261692  
1 1 1 -13 15  13 o 105.663 3.3447 107914.50  6816.43   107914.50  6816.43   0.0000     0.0000    105.663 3.3447 ?       ?      0.000000       3.344661  
1 1 1 -13 15  14 o 27.396  2.2421 7296.02    1175.90   7296.02    1175.90   0.0000     0.0000    27.396  2.2421 ?       ?      0.000000       2.242120  
1 1 1 -13 15  15 f 32.472  2.2672 10231.22   1412.86   10231.22   1412.86   0.0000     0.0000    32.472  2.2672 ?       ?      0.000000       2.267240  
1 1 1 -13 15  16 o 85.564  2.9620 70777.80   4887.04   70777.80   4887.04   0.0000     0.0000    85.564  2.9620 ?       ?      0.000000       2.961986  
1 1 1 -13 15  17 o 80.896  2.8761 63271.25   4486.14   63271.25   4486.14   0.0000     0.0000    80.896  2.8761 ?       ?      0.000000       2.876110  
1 1 1 -13 15  18 o 79.614  2.8548 61282.69   4382.27   61282.69   4382.27   0.0000     0.0000    79.614  2.8548 ?       ?      0.000000       2.854846  
1 1 1 -13 15  19 o 66.123  2.6281 42285.58   3349.32   42285.58   3349.32   0.0000     0.0000    66.123  2.6281 ?       ?      0.000000       2.628082  
1 1 1 -13 15  20 o 148.507 4.2210 213130.91  12093.52  213130.91  12093.52  0.0000     0.0000    148.507 4.2210 ?       ?      0.000000       4.221003  
1 1 1 -13 15  21 o 43.423  2.3232 18259.01   1941.11   18259.01   1941.11   0.0000     0.0000    43.423  2.3232 ?       ?      0.000000       2.323200  
1 1 1 -13 16  1  o 185.574 5.0594 332781.09  18115.30  309534.00  25601.73  356090.69  25636.10  178.888 7.4269 191.910 6.9285 -13.02234      10.15687  
1 1 1 -13 16  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 16  3  o 266.181 9.8409 685089.12  50500.28  0.0000     0.0000    685089.12  50500.28  ?       ?      266.181 9.8409 0.000000       9.840911  
1 1 1 -13 16  4  o 96.446  3.1762 89915.70   5907.84   90735.63   8342.98   89091.03   8366.98   96.834  4.4734 95.948  4.5283 0.8860397      6.365276  
1 1 1 -13 16  5  o 130.081 3.8470 163533.41  9653.54   163616.91  13648.73  163449.80  13655.62  130.057 5.4462 129.990 5.4518 0.6678772E-01  7.705994  
1 1 1 -13 16  6  o 113.942 3.5154 125481.90  7726.35   127385.30  10934.99  123584.30  10918.46  114.751 4.9460 113.020 5.0149 1.731247       7.043558  
1 1 1 -13 16  7  f 71.508  2.7435 49447.57   3781.67   45799.41   5366.45   53046.24   5329.92   68.750  4.0600 74.024  3.7405 -5.273979      5.520362  
1 1 1 -13 16  8  o 124.796 3.7416 150518.50  9007.30   145146.70  12780.55  155819.80  12696.37  122.484 5.4165 126.925 5.1906 -4.441376      7.502035  
1 1 1 -13 16  9  o 76.426  2.8174 56477.74   4151.30   58629.44   5917.38   54392.45   5825.34   77.821  3.9502 74.944  4.0398 2.876999       5.650171  
1 1 1 -13 16  10 o 68.762  2.6827 45725.89   3555.61   51706.10   5088.73   40021.10   4970.16   73.087  3.6165 64.253  4.0256 8.833893       5.411554  
1 1 1 -13 16  11 o 104.922 3.3507 106407.20  6780.70   106407.20  6780.70   0.0000     0.0000    104.922 3.3507 ?       ?      0.000000       3.350715  
1 1 1 -13 16  12 o 95.002  3.1585 87245.45   5786.78   87245.45   5786.78   0.0000     0.0000    95.002  3.1585 ?       ?      0.000000       3.158490  
1 1 1 -13 16  13 o 36.614  2.2994 12995.90   1617.70   12995.90   1617.70   0.0000     0.0000    36.614  2.2994 ?       ?      0.000000       2.299418  
1 1 1 -13 16  14 o 164.470 4.5856 261402.70  14550.98  261402.70  14550.98  0.0000     0.0000    164.470 4.5856 ?       ?      0.000000       4.585641  
1 1 1 -13 16  15 o 66.505  2.6496 42775.55   3396.15   42775.55   3396.15   0.0000     0.0000    66.505  2.6496 ?       ?      0.000000       2.649558  
1 1 1 -13 16  16 o 28.617  2.2642 7957.15    1241.12   7957.15    1241.12   0.0000     0.0000    28.617  2.2642 ?       ?      0.000000       2.264190  
1 1 1 -13 16  17 o 43.929  2.3415 18686.98   1979.25   18686.98   1979.25   0.0000     0.0000    43.929  2.3415 ?       ?      0.000000       2.341471  
1 1 1 -13 16  18 f 65.214  2.6159 41132.24   3287.82   41132.24   3287.82   0.0000     0.0000    65.214  2.6159 ?       ?      0.000000       2.615879  
1 1 1 -13 16  19 o 48.255  2.3886 22539.86   2219.08   22539.86   2219.08   0.0000     0.0000    48.255  2.3886 ?       ?      0.000000       2.388647  
1 1 1 -13 16  20 o 80.735  2.8563 63018.37   4446.45   63018.37   4446.45   0.0000     0.0000    80.735  2.8563 ?       ?      0.000000       2.856314  
1 1 1 -13 17  1  o 137.877 5.6882 183874.00  15113.51  0.0000     0.0000    183874.00  15113.51  ?       ?      137.877 5.6882 0.000000       5.688246  
1 1 1 -13 17  2  o 99.986  3.2458 96634.88   6259.22   99463.63   8831.21   93779.48   8872.69   101.391 4.5215 98.438  4.6807 2.953140       6.507896  
1 1 1 -13 17  3  o 70.389  2.7286 47914.34   3702.12   38631.79   5217.89   57323.94   5253.48   63.105  4.3074 76.968  3.5439 -13.86275      5.577858  
1 1 1 -13 17  4  o 106.673 3.3750 109987.10  6943.99   114857.50  9812.08   105100.30  9828.50   108.963 4.6737 104.213 4.8972 4.750145       6.769525  
1 1 1 -13 17  5  o 51.017  2.4524 25190.15   2409.17   20431.12   3400.77   29984.66   3413.42   45.835  3.8783 55.634  3.1904 -9.798569      5.021958  
1 1 1 -13 17  6  o 61.242  2.5833 36280.71   3048.46   31771.10   4310.13   40794.71   4312.23   57.227  3.9237 64.907  3.4526 -7.679962      5.226490  
1 1 1 -13 17  7  o 176.886 4.8680 302353.50  16613.62  288783.59  23514.46  315879.19  23476.00  172.792 7.0615 180.742 6.7375 -7.949829      9.760032  
1 1 1 -13 17  8  o 54.448  2.4833 28685.84   2604.33   30638.08   3701.04   26771.04   3665.39   56.225  3.4248 52.528  3.6357 3.696136       4.994705  
1 1 1 -13 17  9  o 66.102  2.6464 42259.28   3371.43   43392.68   4806.70   41161.74   4730.05   66.932  3.7334 65.181  3.7738 1.751106       5.308479  
1 1 1 -13 17  10 o 13.522  2.4025 1818.75    604.407   2193.51    855.105   1444.60    854.418   14.796  3.0923 12.099  3.4742 2.696869       4.651086  
1 1 1 -13 17  11 o 150.562 4.2977 219070.30  12483.52  219070.30  12483.52  0.0000     0.0000    150.562 4.2977 ?       ?      0.000000       4.297708  
1 1 1 -13 17  12 o 51.363  2.4730 25532.96   2445.85   25532.96   2445.85   0.0000     0.0000    51.363  2.4730 ?       ?      0.000000       2.473034  
1 1 1 -13 17  13 o 28.515  2.2528 7900.37    1230.50   7900.37    1230.50   0.0000     0.0000    28.515  2.2528 ?       ?      0.000000       2.252783  
1 1 1 -13 17  14 o 53.908  3.5144 28180.32   3638.82   28180.32   3638.82   0.0000     0.0000    53.908  3.5144 ?       ?      0.000000       3.514418  
1 1 1 -13 17  15 o 114.601 3.5282 126936.80  7799.25   126936.80  7799.25   0.0000     0.0000    114.601 3.5282 ?       ?      0.000000       3.528192  
1 1 1 -13 17  16 o 88.485  3.0209 75691.43   5154.71   75691.43   5154.71   0.0000     0.0000    88.485  3.0209 ?       ?      0.000000       3.020935  
1 1 1 -13 17  17 o 16.674  2.3382 2737.14    732.263   2737.14    732.263   0.0000     0.0000    16.674  2.3382 ?       ?      0.000000       2.338200  
1 1 1 -13 17  18 o 7.9201  2.5080 594.458    430.002   594.458    430.002   0.0000     0.0000    7.9201  2.5080 ?       ?      0.000000       2.508016  
1 1 1 -13 17  19 o 88.153  2.9990 75123.65   5098.06   75123.65   5098.06   0.0000     0.0000    88.153  2.9990 ?       ?      0.000000       2.998958  
1 1 1 -13 18  1  o 75.118  2.8029 54562.91   4058.99   52131.71   5721.96   57025.47   5758.77   73.365  4.0543 76.749  3.8981 -3.384415      5.624274  
1 1 1 -13 18  2  o 160.857 4.5118 250047.59  14002.01  248329.50  19776.49  251774.70  19827.27  160.239 6.4036 161.349 6.3756 -1.110596      9.036317  
1 1 1 -13 18  3  o 58.348  2.5531 32936.67   2869.97   29382.22   4039.77   36558.73   4078.01   55.030  3.8251 61.434  3.4511 -6.404861      5.151841  
1 1 1 -13 18  4  o 29.476  2.2922 8440.42    1294.57   10154.19   1824.59   6703.16    1837.06   32.293  2.9585 26.080  3.7555 6.212584       4.780849  
1 1 1 -13 18  5  o 48.799  2.4339 23051.33   2286.46   20714.77   3225.62   25411.00   3241.53   46.173  3.6470 51.193  3.2963 -5.020069      4.915866  
1 1 1 -13 18  6  o 89.130  3.0402 76798.70   5225.47   82575.78   7396.52   71042.18   7383.35   92.382  4.1565 85.658  4.4789 6.724503       6.110371  
1 1 1 -13 18  7  f 113.292 3.4968 124053.40  7641.44   133591.09  10825.21  114580.90  10788.13  117.525 4.7795 108.811 5.1485 8.714470       7.024999  
1 1 1 -13 18  8  o 80.740  2.8877 63028.30   4495.50   62453.46   6377.21   63596.11   6338.15   80.317  4.1253 81.053  4.0621 -0.7365189     5.789503  
1 1 1 -13 18  9  o 44.240  2.3569 18952.14   2006.37   17965.82   2866.74   19899.15   2809.02   42.994  3.4825 45.281  3.2336 -2.287086      4.752197  
1 1 1 -13 18  10 o 65.231  2.6235 41154.39   3298.26   42993.01   4700.39   39370.95   4629.33   66.626  3.6672 63.742  3.7776 2.883598       5.264863  
1 1 1 -13 18  11 o 28.847  2.2649 8084.76    1251.66   8084.76    1251.66   0.0000     0.0000    28.847  2.2649 ?       ?      0.000000       2.264918  
1 1 1 -13 18  12 f 42.577  2.3634 17558.82   1935.71   17558.82   1935.71   0.0000     0.0000    42.577  2.3634 ?       ?      0.000000       2.363404  
1 1 1 -13 18  13 o 23.270  2.2597 5277.81    1002.71   5277.81    1002.71   0.0000     0.0000    23.270  2.2597 ?       ?      0.000000       2.259711  
1 1 1 -13 18  14 o 94.257  3.1397 85883.95   5707.20   85883.95   5707.20   0.0000     0.0000    94.257  3.1397 ?       ?      0.000000       3.139673  
1 1 1 -13 18  15 f 82.200  2.9209 65326.97   4629.44   65326.97   4629.44   0.0000     0.0000    82.200  2.9209 ?       ?      0.000000       2.920901  
1 1 1 -13 18  16 o 46.197  2.3898 20662.84   2124.87   20662.84   2124.87   0.0000     0.0000    46.197  2.3898 ?       ?      0.000000       2.389825  
1 1 1 -13 18  17 o 77.402  2.8273 57927.52   4219.16   57927.52   4219.16   0.0000     0.0000    77.402  2.8273 ?       ?      0.000000       2.827312  
1 1 1 -13 18  18 o 78.932  2.8493 60237.96   4336.23   60237.96   4336.23   0.0000     0.0000    78.932  2.8493 ?       ?      0.000000       2.849331  
1 1 1 -13 19  1  o 158.640 4.4644 243202.41  13663.90  244295.91  19306.55  242105.00  19340.84  158.934 6.3026 158.217 6.3427 0.7170105      8.941617  
1 1 1 -13 19  2  o 113.259 3.5064 123981.90  7660.29   118914.40  10811.65  129090.30  10855.05  110.857 5.0634 115.521 4.8766 -4.663406      7.029933  
1 1 1 -13 19  3  o 50.049  2.4578 24246.02   2368.36   22191.86   3324.70   26362.30   3374.59   47.802  3.6285 52.142  3.3693 -4.339550      4.951581  
1 1 1 -13 19  4  o 61.567  2.5946 36665.82   3077.97   31702.93   4340.33   41686.64   4365.60   57.163  3.9561 65.614  3.4574 -8.451363      5.254007  
1 1 1 -13 19  5  o 30.984  2.2808 9319.98    1355.17   11489.35   1917.64   7155.74    1915.37   34.371  2.9165 26.960  3.7827 7.411095       4.776515  
1 1 1 -13 19  6  o 76.977  2.8272 57293.38   4195.74   54013.30   5936.68   60566.81   5930.67   74.677  4.1326 79.103  3.8942 -4.425865      5.678321  
1 1 1 -13 19  7  o 51.837  2.4563 26004.41   2451.94   28851.84   3488.42   23224.05   3447.09   54.561  3.3265 48.904  3.6768 5.656780       4.958263  
1 1 1 -13 19  8  o 104.372 3.3205 105295.60  6684.46   106921.10  9478.23   103687.20  9428.48   105.124 4.6804 103.517 4.7288 1.607353       6.653417  
1 1 1 -13 19  9  o 93.880  3.1093 85196.83   5629.38   93697.52   8008.22   76893.11   7914.89   98.416  4.2233 89.117  4.6146 9.298386       6.255476  
1 1 1 -13 19  10 o 26.433  3.2801 6850.39    1638.48   6850.39    1638.48   0.0000     0.0000    26.433  3.2801 ?       ?      0.000000       3.280076  
1 1 1 -13 19  11 o 97.777  4.5675 92516.20   8600.95   92516.20   8600.95   0.0000     0.0000    97.777  4.5675 ?       ?      0.000000       4.567547  
1 1 1 -13 19  12 o 97.017  3.1920 90984.01   5972.33   90984.01   5972.33   0.0000     0.0000    97.017  3.1920 ?       ?      0.000000       3.191967  
1 1 1 -13 19  13 o 136.029 3.9729 178826.41  10425.66  178826.41  10425.66  0.0000     0.0000    136.029 3.9729 ?       ?      0.000000       3.972908  
1 1 1 -13 19  14 o 82.713  2.9281 66143.42   4669.82   66143.42   4669.82   0.0000     0.0000    82.713  2.9281 ?       ?      0.000000       2.928092  
1 1 1 -13 19  15 o 58.388  2.5405 32981.40   2857.76   32981.40   2857.76   0.0000     0.0000    58.388  2.5405 ?       ?      0.000000       2.540459  
1 1 1 -13 19  16 o 16.472  2.3667 2673.69    731.270   2673.69    731.270   0.0000     0.0000    16.472  2.3667 ?       ?      0.000000       2.366660  
1 1 1 -13 19  17 o 26.574  2.2420 6867.35    1139.84   6867.35    1139.84   0.0000     0.0000    26.574  2.2420 ?       ?      0.000000       2.241956  
1 1 1 -13 20  1  o 105.847 3.3602 108291.00  6860.01   104752.70  9679.76   111861.20  9723.42   104.044 4.8307 107.529 4.6936 -3.485680      6.735400  
1 1 1 -13 20  2  o 40.860  2.3810 16175.62   1870.66   14286.98   2617.61   18146.99   2674.33   38.298  3.5806 43.231  3.2265 -4.932701      4.819869  
1 1 1 -13 20  3  o 95.257  3.1625 87714.47   5809.76   85761.58   8204.35   89678.73   8228.18   94.134  4.5263 96.268  4.4377 -2.134758      6.338835  
1 1 1 -13 20  4  o 132.136 3.8940 168741.09  9926.00   167905.70  14027.09  169579.00  14047.91  131.750 5.5252 132.407 5.5058 -0.6568298     7.800131  
1 1 1 -13 20  5  o 63.239  2.6200 38682.52   3192.88   34492.97   4507.19   42902.77   4523.67   59.638  3.9354 66.563  3.5317 -6.925072      5.287755  
1 1 1 -13 20  6  o 26.426  2.2727 6792.95    1148.57   6438.19    1620.09   7151.44    1628.59   25.603  3.3574 27.028  3.1809 -1.425009      4.625005  
1 1 1 -13 20  7  o 36.355  2.2918 12812.94   1600.86   11239.38   2275.34   14355.39   2252.74   33.935  3.5232 38.436  3.0602 -4.501110      4.666615  
1 1 1 -13 20  8  o 67.391  2.6642 43922.51   3460.59   49612.48   4918.50   38344.43   4869.90   71.591  3.5688 62.887  4.0311 8.703712       5.383842  
1 1 1 -13 20  9  o 79.949  2.8552 61797.95   4401.35   71332.47   6268.14   52524.73   6181.65   85.866  3.7893 73.624  4.3673 12.24202       5.782036  
1 1 1 -13 20  10 o 45.447  2.4021 20000.02   2100.78   20000.02   2100.78   0.0000     0.0000    45.447  2.4021 ?       ?      0.000000       2.402076  
1 1 1 -13 20  11 o 20.588  2.3180 4144.82    905.653   4144.82    905.653   0.0000     0.0000    20.588  2.3180 ?       ?      0.000000       2.318028  
1 1 1 -13 20  12 o 47.590  2.4206 21925.97   2217.37   21925.97   2217.37   0.0000     0.0000    47.590  2.4206 ?       ?      0.000000       2.420577  
1 1 1 -13 20  13 o 47.660  2.4142 21989.81   2214.82   21989.81   2214.82   0.0000     0.0000    47.660  2.4142 ?       ?      0.000000       2.414187  
1 1 1 -13 20  14 o 8.2405  2.5220 655.597    438.859   655.597    438.859   0.0000     0.0000    8.2405  2.5220 ?       ?      0.000000       2.522005  
1 1 1 -13 20  15 o 26.151  2.2470 6652.34    1123.80   6652.34    1123.80   0.0000     0.0000    26.151  2.2470 ?       ?      0.000000       2.246951  
1 1 1 -13 21  1  o 106.471 3.3726 109571.50  6925.88   109722.50  9763.22   109418.40  9826.42   106.492 4.7593 106.342 4.7971 0.1496658      6.757500  
1 1 1 -13 21  2  f 62.080  2.6102 37279.93   3122.34   34357.65   4391.32   40267.89   4440.39   59.526  3.8404 64.478  3.5800 -4.951511      5.250292  
1 1 1 -13 21  3  o 101.186 3.2728 98968.02   6387.05   100248.00  9012.47   97676.45   9052.98   101.788 4.5966 100.467 4.6788 1.320526       6.558962  
1 1 1 -13 21  4  o 69.320  2.7153 46470.73   3628.03   47013.30   5118.64   45922.97   5143.08   69.672  3.8188 68.853  3.8836 0.8187408      5.446614  
1 1 1 -13 21  5  o 36.214  2.3196 12715.44   1613.75   11556.43   2278.08   13882.84   2286.31   34.420  3.4746 37.785  3.1621 -3.365417      4.698099  
1 1 1 -13 21  6  o 83.843  2.9468 67961.95   4764.03   69811.70   6747.29   66123.08   6727.46   84.928  4.1262 82.644  4.2292 2.284752       5.908608  
1 1 1 -13 21  7  o 39.735  2.3227 15297.75   1774.63   19082.87   2529.69   11629.95   2490.18   44.356  2.9703 34.496  3.8009 9.859783       4.823811  
1 1 1 -13 21  8  o 41.885  2.3517 16993.24   1894.61   16584.02   2697.94   17391.40   2661.21   41.302  3.4129 42.312  3.2824 -1.010460      4.735216  
1 1 1 -13 21  9  o 33.431  2.2813 10841.87   1463.99   9386.72    2083.16   12261.88   2057.86   30.976  3.5461 35.506  3.0300 -4.529728      4.664340  
1 1 1 -13 21  10 o 94.103  3.1494 85603.42   5715.40   85603.42   5715.40   0.0000     0.0000    94.103  3.1494 ?       ?      0.000000       3.149389  
1 1 1 -13 21  11 o 64.190  2.6436 39854.03   3270.13   39854.03   3270.13   0.0000     0.0000    64.190  2.6436 ?       ?      0.000000       2.643614  
1 1 1 -13 21  12 o 50.547  2.4523 24729.39   2386.72   24729.39   2386.72   0.0000     0.0000    50.547  2.4523 ?       ?      0.000000       2.452296  
1 1 1 -13 21  13 o 77.832  4.0320 58651.17   6039.79   58651.17   6039.79   0.0000     0.0000    77.832  4.0320 ?       ?      0.000000       4.031985  
1 1 1 -13 21  14 o 72.499  3.8939 50899.28   5431.89   50899.28   5431.89   0.0000     0.0000    72.499  3.8939 ?       ?      0.000000       3.893923  
1 1 1 -13 22  1  o 31.812  2.3335 9824.72    1423.65   9184.34    1978.27   10512.64   2050.37   30.653  3.3989 32.832  3.2774 -2.179569      4.721654  
1 1 1 -13 22  2  o 22.689  2.3349 5023.32    1008.47   5427.68    1412.31   4602.66    1440.49   23.493  3.1956 21.544  3.5884 1.949057       4.805049  
1 1 1 -13 22  3  o 58.506  2.5580 33115.51   2883.18   33563.38   4049.34   32655.00   4106.13   58.848  3.5800 58.037  3.6825 0.8112144      5.135894  
1 1 1 -13 22  4  o 16.667  2.4059 2737.73    752.001   3409.01    1077.66   2100.62    1049.86   18.536  3.1212 14.478  3.7314 4.058302       4.864671  
1 1 1 -13 22  5  o 26.854  2.3120 7015.18    1187.36   8337.59    1692.59   5733.89    1666.07   29.227  3.0433 24.090  3.6993 5.136948       4.790255  
1 1 1 -13 22  6  o 36.749  2.3071 13092.11   1629.09   14687.99   2309.31   11511.16   2298.49   38.878  3.1014 34.348  3.5146 4.530262       4.687337  
1 1 1 -13 22  7  o 63.531  2.6130 39040.15   3199.16   37150.15   4530.71   40919.50   4517.92   61.910  3.8079 64.997  3.6135 -3.087330      5.249493  
1 1 1 -13 22  8  o 58.486  3.6221 33156.60   4071.05   33156.60   4071.05   0.0000     0.0000    58.486  3.6221 ?       ?      0.000000       3.622087  
1 1 1 -13 22  9  o 74.969  2.7785 54345.16   4015.73   55575.71   5716.00   53145.88   5642.91   75.764  3.9199 74.083  3.9586 1.681351       5.571008  
1 1 1 -13 22  10 o 55.584  2.5252 29894.61   2703.54   29894.61   2703.54   0.0000     0.0000    55.584  2.5252 ?       ?      0.000000       2.525164  
1 1 1 -13 22  11 o 30.817  2.2788 9220.42    1346.60   9220.42    1346.60   0.0000     0.0000    30.817  2.2788 ?       ?      0.000000       2.278767  
1 1 1 -13 22  12 o 52.307  2.4750 26477.88   2493.00   26477.88   2493.00   0.0000     0.0000    52.307  2.4750 ?       ?      0.000000       2.474970  
1 1 1 -13 22  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -13 23  1  o 16.775  2.5828 2780.73    809.912   3412.33    1172.36   2204.10    1120.19   18.507  3.4057 14.837  3.8698 3.669637       5.155040  
1 1 1 -13 23  2  o 29.746  2.3063 8595.24    1314.51   8586.93    1844.35   8603.82    1874.01   29.640  3.2767 29.664  3.3286 -0.2371407E-01 4.670785  
1 1 1 -13 23  3  o 54.286  2.5029 28516.79   2616.95   30457.86   3669.86   26508.57   3732.80   56.060  3.4058 52.263  3.7227 3.796581       5.045647  
1 1 1 -13 23  4  o 18.097  2.3842 3217.26    813.025   2618.01    1148.12   3820.01    1151.47   16.143  3.7540 19.645  3.1408 -3.502226      4.894563  
1 1 1 -13 23  5  o 49.252  2.4450 23480.78   2318.33   23966.53   3239.08   22970.56   3319.62   49.704  3.3948 48.644  3.5583 1.060326       4.917970  
1 1 1 -13 23  6  f 44.862  2.3749 19488.44   2050.26   20586.04   2890.97   18377.78   2908.12   46.057  3.2716 43.486  3.4922 2.570660       4.785234  
1 1 1 -13 23  7  f 85.896  2.9707 71328.91   4920.47   74211.20   6958.72   68446.84   6958.47   87.570  4.1264 84.083  4.2995 3.486259       5.959260  
1 1 1 -13 23  8  o 9.9484  2.7023 986.753    532.528   725.082    763.732   1234.35    742.917   9.3897  3.3443 11.198  3.2470 -1.808578      4.661242  
1 1 1 -13 23  9  f 37.574  2.3316 13684.73   1683.53   13684.73   1683.53   0.0000     0.0000    37.574  2.3316 ?       ?      0.000000       2.331591  
1 1 1 -13 23  10 o 51.773  2.4733 25942.02   2465.80   25942.02   2465.80   0.0000     0.0000    51.773  2.4733 ?       ?      0.000000       2.473314  
1 1 1 -13 23  11 o 18.397  2.3640 3321.93    820.488   3321.93    820.488   0.0000     0.0000    18.397  2.3640 ?       ?      0.000000       2.363961  
1 1 1 -13 24  1  o 19.488  2.4123 3723.42    888.518   3494.69    1252.78   3954.93    1260.37   18.709  3.5979 19.962  3.3906 -1.252413      4.943812  
1 1 1 -13 24  2  o 109.984 3.4480 116918.20  7314.65   128611.90  10288.50  104966.60  10401.37  115.316 4.6293 104.133 5.1885 11.18369       6.953497  
1 1 1 -13 24  3  o 38.156  2.3879 14112.82   1750.75   13930.65   2422.33   14312.06   2533.25   37.835  3.3498 38.344  3.4582 -0.5088310     4.814564  
1 1 1 -13 24  4  o 88.871  3.0420 76353.10   5213.23   79592.25   7326.95   73031.92   7419.16   90.693  4.1947 86.854  4.4379 3.838432       6.106580  
1 1 1 -13 24  5  o 24.361  2.3555 5784.24    1094.40   5772.93    1494.16   5797.33    1607.45   24.231  3.2769 24.248  3.5367 -0.1692963E-01 4.821450  
1 1 1 -13 24  6  o 41.524  2.3476 16702.60   1874.93   16474.81   2627.64   16938.88   2676.13   41.171  3.3333 41.749  3.3472 -0.5784607     4.723799  
1 1 1 -13 24  7  f 23.355  3.3295 5373.12    1459.24   0.0000     0.0000    5373.12    1459.24   ?       ?      23.355  3.3295 0.000000       3.329548  
1 1 1 -13 24  8  o 43.315  3.3109 18222.48   2748.60   0.0000     0.0000    18222.48   2748.60   ?       ?      43.315  3.3109 0.000000       3.310909  
1 1 1 -13 24  9  o 9.1672  2.7282 820.552    518.722   820.552    518.722   0.0000     0.0000    9.1672  2.7282 ?       ?      0.000000       2.728221  
1 1 1 -13 25  1  o 59.938  2.5763 34754.21   2975.20   35699.27   4156.67   33761.41   4260.37   60.699  3.5616 59.011  3.7579 1.688450       5.177551  
1 1 1 -13 25  2  o 8.2583  2.9389 561.836    589.695   278.202    836.925   841.480    831.016   8.3308  3.3655 9.9644  3.4940 -1.633601      4.851243  
1 1 1 -13 25  3  o 48.877  2.4410 23125.83   2296.79   23810.79   3205.21   22402.90   3292.88   49.543  3.3700 48.034  3.5754 1.508842       4.913285  
1 1 1 -13 25  4  o 18.367  2.4747 3316.39    855.490   3901.72    1186.80   2683.27    1234.29   19.850  3.2051 16.344  3.9539 3.505964       5.089784  
1 1 1 -13 25  5  f 63.682  2.6132 39225.12   3206.99   39666.19   4496.97   38768.66   4574.77   63.989  3.6542 63.252  3.7621 0.7367897      5.244705  
1 1 1 -13 25  6  o 52.400  2.4535 26571.80   2475.98   28684.28   3478.40   24402.08   3525.21   54.402  3.3267 50.137  3.6662 4.264912       4.950553  
1 1 1 -13 25  7  o 16.673  2.4895 2743.50    777.071   3343.99    1125.61   2196.72    1074.08   18.330  3.3012 14.799  3.7533 3.530846       4.998511  
1 1 1 -13 26  1  o 13.556  3.0745 1845.51    786.298   1466.58    1016.94   2408.80    1239.90   12.374  3.8483 15.516  4.0832 -3.142057      5.610856  
1 1 1 -13 26  2  o 42.884  2.4007 17813.54   1980.32   16696.88   2752.58   19011.66   2851.20   41.438  3.4715 44.245  3.3620 -2.806541      4.832665  
1 1 1 -13 26  3  o 25.939  2.3918 6552.18    1184.67   7624.08    1624.75   5335.43    1731.05   27.932  3.0622 23.175  4.0131 4.757271       5.047956  
1 1 1 -13 26  4  o 31.747  2.3424 9785.15    1426.04   10549.40   1973.43   8949.97    2062.99   32.903  3.1438 30.231  3.6045 2.672768       4.782931  
1 1 1 -13 26  5  o 95.209  3.1463 87624.48   5777.07   98556.27   8143.14   76547.18   8197.15   100.941 4.1864 88.907  4.7919 12.03457       6.362996  
1 1 1 -13 27  1  o 64.661  2.6655 40440.66   3321.31   39923.71   4651.09   40978.55   4744.37   64.190  3.7685 65.034  3.7940 -0.8438721     5.347549  
1 1 1 -13 27  2  o 56.269  2.5585 30635.80   2772.99   31354.74   3873.30   29879.85   3971.74   56.874  3.5441 55.502  3.7270 1.371052       5.143090  
1 1 1 -12 -21 11 o 11.173  3.2761 1224.84    752.559   1224.84    752.559   0.0000     0.0000    11.173  3.2761 ?       ?      0.000000       3.276074  
1 1 1 -12 -21 12 o 11.709  3.2581 1361.84    763.582   1361.84    763.582   0.0000     0.0000    11.709  3.2581 ?       ?      0.000000       3.258062  
1 1 1 -12 -21 13 o 8.4538  3.1297 530.544    677.728   530.544    677.728   0.0000     0.0000    8.4538  3.1297 ?       ?      0.000000       3.129739  
1 1 1 -12 -21 14 o 25.076  2.4582 6129.96    1175.16   6129.96    1175.16   0.0000     0.0000    25.076  2.4582 ?       ?      0.000000       2.458244  
1 1 1 -12 -21 15 o 20.250  2.7813 4033.90    1058.98   4033.90    1058.98   0.0000     0.0000    20.250  2.7813 ?       ?      0.000000       2.781330  
1 1 1 -12 -21 16 o 17.319  2.8694 2973.75    926.154   2973.75    926.154   0.0000     0.0000    17.319  2.8694 ?       ?      0.000000       2.869396  
1 1 1 -12 -21 17 o 15.576  2.8821 2417.71    835.016   2417.71    835.016   0.0000     0.0000    15.576  2.8821 ?       ?      0.000000       2.882138  
1 1 1 -12 -21 18 o 12.390  2.8334 1541.84    663.180   1541.84    663.180   0.0000     0.0000    12.390  2.8334 ?       ?      0.000000       2.833436  
1 1 1 -12 -20 6  o 23.980  2.6539 5620.71    1208.48   5620.71    1208.48   0.0000     0.0000    23.980  2.6539 ?       ?      0.000000       2.653853  
1 1 1 -12 -20 7  o 12.522  3.2236 1571.48    784.158   1571.48    784.158   0.0000     0.0000    12.522  3.2236 ?       ?      0.000000       3.223565  
1 1 1 -12 -20 8  o 27.372  2.5612 7298.03    1338.19   7298.03    1338.19   0.0000     0.0000    27.372  2.5612 ?       ?      0.000000       2.561239  
1 1 1 -12 -20 9  o 31.659  2.5078 9739.17    1520.79   9739.17    1520.79   0.0000     0.0000    31.659  2.5078 ?       ?      0.000000       2.507821  
1 1 1 -12 -20 10 o 15.692  3.1609 2463.62    924.746   2463.62    924.746   0.0000     0.0000    15.692  3.1609 ?       ?      0.000000       3.160856  
1 1 1 -12 -20 11 o 16.659  3.1041 2766.69    961.910   2766.69    961.910   0.0000     0.0000    16.659  3.1041 ?       ?      0.000000       3.104058  
1 1 1 -12 -20 12 o 16.059  3.1861 2578.32    953.220   2578.32    953.220   0.0000     0.0000    16.059  3.1861 ?       ?      0.000000       3.186139  
1 1 1 -12 -20 13 o 19.622  2.9664 3801.95    1089.08   3801.95    1089.08   0.0000     0.0000    19.622  2.9664 ?       ?      0.000000       2.966440  
1 1 1 -12 -20 14 o 24.166  2.7558 5712.22    1263.14   5712.22    1263.14   0.0000     0.0000    24.166  2.7558 ?       ?      0.000000       2.755790  
1 1 1 -12 -20 15 f 22.371  2.8231 4909.44    1192.58   4909.44    1192.58   0.0000     0.0000    22.371  2.8231 ?       ?      0.000000       2.823110  
1 1 1 -12 -20 16 o 23.401  2.5767 5351.77    1145.21   5351.77    1145.21   0.0000     0.0000    23.401  2.5767 ?       ?      0.000000       2.576687  
1 1 1 -12 -20 17 f 6.2052  2.6369 -2.7753    551.396   -2.7753    551.396   0.0000     0.0000    6.2052  2.6369 ?       ?      0.000000       2.636909  
1 1 1 -12 -20 18 o 8.4421  3.0670 559.450    646.010   559.450    646.010   0.0000     0.0000    8.4421  3.0670 ?       ?      0.000000       3.066989  
1 1 1 -12 -20 19 o 11.580  4.2439 1027.50    1240.86   1027.50    1240.86   0.0000     0.0000    11.580  4.2439 ?       ?      0.000000       4.243876  
1 1 1 -12 -20 20 o 6.9369  2.6927 286.004    516.167   114.874    950.213   357.639    614.780   8.4069  3.5104 7.6268  2.9446 0.7801309      4.581910  
1 1 1 -12 -20 21 o 12.700  2.9876 1620.32    720.381   1395.17    1154.00   1764.08    922.115   12.385  4.1229 13.285  3.5331 -0.9005251     5.429692  
1 1 1 -12 -20 22 o 6.9971  2.6442 336.089    488.842   510.447    725.911   191.407    661.256   8.5627  3.2251 7.3228  2.9794 1.239856       4.390684  
1 1 1 -12 -19 3  o 6.2380  2.5870 85.356     511.042   85.356     511.042   0.0000     0.0000    6.2380  2.5870 ?       ?      0.000000       2.587050  
1 1 1 -12 -19 4  o 34.336  2.4319 11441.07   1602.18   11441.07   1602.18   0.0000     0.0000    34.336  2.4319 ?       ?      0.000000       2.431942  
1 1 1 -12 -19 5  o 9.4139  3.1719 795.522    682.758   795.522    682.758   0.0000     0.0000    9.4139  3.1719 ?       ?      0.000000       3.171851  
1 1 1 -12 -19 6  o 16.419  3.0305 2686.16    925.509   2686.16    925.509   0.0000     0.0000    16.419  3.0305 ?       ?      0.000000       3.030499  
1 1 1 -12 -19 7  o 11.551  3.2492 1322.74    755.076   1322.74    755.076   0.0000     0.0000    11.551  3.2492 ?       ?      0.000000       3.249232  
1 1 1 -12 -19 8  o 15.356  3.0358 2357.10    868.342   2357.10    868.342   0.0000     0.0000    15.356  3.0358 ?       ?      0.000000       3.035789  
1 1 1 -12 -19 9  o 6.4632  2.7646 -33.6647   613.122   -33.6647   613.122   0.0000     0.0000    6.4632  2.7646 ?       ?      0.000000       2.764578  
1 1 1 -12 -19 10 o 29.172  2.3564 8271.00    1316.27   8271.00    1316.27   0.0000     0.0000    29.172  2.3564 ?       ?      0.000000       2.356435  
1 1 1 -12 -19 11 o 30.727  2.4060 9172.80    1416.36   9172.80    1416.36   0.0000     0.0000    30.727  2.4060 ?       ?      0.000000       2.406001  
1 1 1 -12 -19 12 o 21.567  2.5044 4552.06    1023.72   4552.06    1023.72   0.0000     0.0000    21.567  2.5044 ?       ?      0.000000       2.504367  
1 1 1 -12 -19 13 o 13.950  3.3576 1954.80    893.571   1954.80    893.571   0.0000     0.0000    13.950  3.3576 ?       ?      0.000000       3.357616  
1 1 1 -12 -19 14 o 45.899  2.4745 20402.07   2185.33   20402.07   2185.33   0.0000     0.0000    45.899  2.4745 ?       ?      0.000000       2.474506  
1 1 1 -12 -19 15 o 34.695  2.4644 11682.28   1640.52   11682.28   1640.52   0.0000     0.0000    34.695  2.4644 ?       ?      0.000000       2.464437  
1 1 1 -12 -19 16 o 13.075  3.5984 1701.27    937.134   1701.27    937.134   0.0000     0.0000    13.075  3.5984 ?       ?      0.000000       3.598379  
1 1 1 -12 -19 17 o 23.303  2.6458 5310.95    1169.60   5310.95    1169.60   0.0000     0.0000    23.303  2.6458 ?       ?      0.000000       2.645766  
1 1 1 -12 -19 18 o 24.053  3.9432 5732.97    1768.26   5732.97    1768.26   0.0000     0.0000    24.053  3.9432 ?       ?      0.000000       3.943186  
1 1 1 -12 -19 19 o 11.586  3.3607 1321.28    795.749   3130.54    1363.04   385.802    980.114   17.653  4.0799 9.1610  3.6624 8.492086       5.482606  
1 1 1 -12 -19 20 o 11.530  3.2152 1320.08    742.778   1711.07    1312.40   1135.81    900.964   13.549  4.3909 11.096  3.6409 2.452138       5.704082  
1 1 1 -12 -19 21 o 16.362  2.9923 2666.39    910.652   3347.17    1487.62   2258.40    1151.65   18.253  4.2927 15.020  3.9268 3.232817       5.817845  
1 1 1 -12 -19 22 o 14.967  3.1884 2246.02    893.361   3677.48    1474.80   1416.33    1122.80   19.149  4.1109 12.390  4.0645 6.758986       5.780976  
1 1 1 -12 -19 23 o 18.206  2.7281 3271.67    929.694   3698.60    1404.55   2938.76    1240.29   19.223  3.9166 17.107  3.8477 2.115410       5.490387  
1 1 1 -12 -19 24 o 31.505  1.8722 9618.33    1133.95   11415.69   2012.95   8782.83    1372.43   34.246  3.0764 30.065  2.3832 4.180973       3.891557  
1 1 1 -12 -18 1  o 25.488  3.4337 6386.56    1647.25   6386.56    1647.25   0.0000     0.0000    25.488  3.4337 ?       ?      0.000000       3.433750  
1 1 1 -12 -18 2  f 24.508  2.4230 5856.55    1131.80   5856.55    1131.80   0.0000     0.0000    24.508  2.4230 ?       ?      0.000000       2.422962  
1 1 1 -12 -18 3  o 15.616  2.7336 2423.78    794.368   2423.78    794.368   0.0000     0.0000    15.616  2.7336 ?       ?      0.000000       2.733621  
1 1 1 -12 -18 4  o 15.919  3.0288 2528.96    897.142   2528.96    897.142   0.0000     0.0000    15.919  3.0288 ?       ?      0.000000       3.028753  
1 1 1 -12 -18 5  o 14.037  2.9408 1974.46    771.641   1974.46    771.641   0.0000     0.0000    14.037  2.9408 ?       ?      0.000000       2.940768  
1 1 1 -12 -18 6  o 11.261  2.9890 1267.67    660.758   1267.67    660.758   0.0000     0.0000    11.261  2.9890 ?       ?      0.000000       2.988984  
1 1 1 -12 -18 7  o 10.273  3.2916 992.197    738.888   992.197    738.888   0.0000     0.0000    10.273  3.2916 ?       ?      0.000000       3.291565  
1 1 1 -12 -18 8  o 48.929  2.4293 23173.60   2288.30   23173.60   2288.30   0.0000     0.0000    48.929  2.4293 ?       ?      0.000000       2.429298  
1 1 1 -12 -18 9  o 12.845  2.9565 1657.38    718.183   1657.38    718.183   0.0000     0.0000    12.845  2.9565 ?       ?      0.000000       2.956496  
1 1 1 -12 -18 10 o 17.468  2.6380 3012.69    862.188   3012.69    862.188   0.0000     0.0000    17.468  2.6380 ?       ?      0.000000       2.637991  
1 1 1 -12 -18 11 o 19.634  2.6094 3788.03    964.942   3788.03    964.942   0.0000     0.0000    19.634  2.6094 ?       ?      0.000000       2.609353  
1 1 1 -12 -18 12 o 14.734  2.9140 2170.14    799.780   2170.14    799.780   0.0000     0.0000    14.734  2.9140 ?       ?      0.000000       2.914028  
1 1 1 -12 -18 13 o 24.741  2.5248 5972.26    1189.46   5972.26    1189.46   0.0000     0.0000    24.741  2.5248 ?       ?      0.000000       2.524792  
1 1 1 -12 -18 14 o 8.3086  3.0017 549.646    617.684   549.646    617.684   0.0000     0.0000    8.3086  3.0017 ?       ?      0.000000       3.001719  
1 1 1 -12 -18 15 o 37.703  2.3997 13781.73   1738.20   13781.73   1738.20   0.0000     0.0000    37.703  2.3997 ?       ?      0.000000       2.399693  
1 1 1 -12 -18 16 o 30.356  2.4367 8955.30    1416.48   8955.30    1416.48   0.0000     0.0000    30.356  2.4367 ?       ?      0.000000       2.436658  
1 1 1 -12 -18 17 o 7.9876  3.0063 445.595    630.460   445.595    630.460   0.0000     0.0000    7.9876  3.0063 ?       ?      0.000000       3.006265  
1 1 1 -12 -18 18 o 25.493  2.5280 6337.23    1228.21   8623.70    1858.18   4563.29    1636.73   29.702  3.2948 21.379  4.1136 8.323616       5.270392  
1 1 1 -12 -18 19 o 5.6179  2.4150 -44.4339   472.205   -181.5382  1129.72   -15.4095   519.789   8.5502  3.7056 5.9882  2.5530 2.562057       4.499928  
1 1 1 -12 -18 20 o 9.0621  3.0193 746.362    618.847   364.434    1227.77   876.441    716.524   9.9973  4.0626 9.7963  3.2484 0.2009811      5.201614  
1 1 1 -12 -18 21 o 19.720  2.8181 3831.33    1042.77   5078.11    1644.28   2992.56    1348.66   22.610  3.9070 17.259  4.1062 5.351089       5.667917  
1 1 1 -12 -18 22 o 5.8922  2.6188 -232.1344  597.387   -839.7634  1108.07   16.840     709.294   7.3940  3.3968 7.0883  3.0005 0.3056874      4.532248  
1 1 1 -12 -18 23 o 33.442  3.6138 10925.29   2296.92   10925.29   2296.92   0.0000     0.0000    33.442  3.6138 ?       ?      0.000000       3.613804  
1 1 1 -12 -18 24 o 10.301  3.4570 956.770    811.090   0.0000     0.0000    956.770    811.090   ?       ?      10.301  3.4570 0.000000       3.457025  
1 1 1 -12 -18 25 o 43.347  2.1865 18189.59   1824.50   19191.02   2938.18   17561.10   2327.64   44.447  3.4500 42.551  2.8490 1.896740       4.474262  
1 1 1 -12 -17 1  o 18.586  2.5438 3397.71    889.097   3397.71    889.097   0.0000     0.0000    18.586  2.5438 ?       ?      0.000000       2.543764  
1 1 1 -12 -17 2  o 42.334  2.4004 17360.86   1954.42   17360.86   1954.42   0.0000     0.0000    42.334  2.4004 ?       ?      0.000000       2.400392  
1 1 1 -12 -17 3  o 23.118  2.4619 5219.15    1082.24   5219.15    1082.24   0.0000     0.0000    23.118  2.4619 ?       ?      0.000000       2.461890  
1 1 1 -12 -17 4  o 22.516  2.5391 4957.46    1084.84   4957.46    1084.84   0.0000     0.0000    22.516  2.5391 ?       ?      0.000000       2.539114  
1 1 1 -12 -17 5  o 39.406  2.4280 15051.52   1838.81   15051.52   1838.81   0.0000     0.0000    39.406  2.4280 ?       ?      0.000000       2.428026  
1 1 1 -12 -17 6  o 8.9358  3.2370 631.504    718.911   631.504    718.911   0.0000     0.0000    8.9358  3.2370 ?       ?      0.000000       3.236973  
1 1 1 -12 -17 7  o 41.130  2.4358 16392.52   1926.14   16392.52   1926.14   0.0000     0.0000    41.130  2.4358 ?       ?      0.000000       2.435815  
1 1 1 -12 -17 8  o 45.203  2.4354 19788.02   2118.17   19788.02   2118.17   0.0000     0.0000    45.203  2.4354 ?       ?      0.000000       2.435369  
1 1 1 -12 -17 9  o 16.932  2.8887 2846.24    910.733   2846.24    910.733   0.0000     0.0000    16.932  2.8887 ?       ?      0.000000       2.888692  
1 1 1 -12 -17 10 o 42.419  2.4186 17430.94   1973.05   17430.94   1973.05   0.0000     0.0000    42.419  2.4186 ?       ?      0.000000       2.418556  
1 1 1 -12 -17 11 o 53.207  2.5259 27397.31   2588.07   27397.31   2588.07   0.0000     0.0000    53.207  2.5259 ?       ?      0.000000       2.525941  
1 1 1 -12 -17 12 o 12.599  3.4676 1579.70    870.233   1579.70    870.233   0.0000     0.0000    12.599  3.4676 ?       ?      0.000000       3.467606  
1 1 1 -12 -17 13 o 33.592  2.4361 10953.40   1569.62   10953.40   1569.62   0.0000     0.0000    33.592  2.4361 ?       ?      0.000000       2.436072  
1 1 1 -12 -17 14 o 11.980  3.0026 1440.42    693.248   1440.42    693.248   0.0000     0.0000    11.980  3.0026 ?       ?      0.000000       3.002582  
1 1 1 -12 -17 15 o 25.828  2.4979 6501.79    1230.41   6501.79    1230.41   0.0000     0.0000    25.828  2.4979 ?       ?      0.000000       2.497893  
1 1 1 -12 -17 16 o 32.375  2.4308 10178.19   1508.70   10178.19   1508.70   0.0000     0.0000    32.375  2.4308 ?       ?      0.000000       2.430757  
1 1 1 -12 -17 17 o 24.314  2.3426 5761.15    1086.38   5761.15    1086.38   0.0000     0.0000    24.314  2.3426 ?       ?      0.000000       2.342648  
1 1 1 -12 -17 18 o 35.987  2.4598 12563.46   1699.24   17817.57   2432.92   7559.31    2374.34   42.854  2.9579 27.607  4.6162 15.24676       5.482570  
1 1 1 -12 -17 19 o 11.769  3.2492 1377.58    762.726   2589.71    1265.15   685.480    955.992   16.068  4.0725 9.8632  3.7041 6.204620       5.505068  
1 1 1 -12 -17 20 o 8.4770  3.0720 567.764    647.561   1207.21    1206.94   309.282    767.360   11.968  4.2096 8.1260  3.2433 3.842160       5.314117  
1 1 1 -12 -17 21 o 10.558  4.4058 187.071    1495.44   187.071    1495.44   0.0000     0.0000    10.558  4.4058 ?       ?      0.000000       4.405825  
1 1 1 -12 -17 22 o 9.0973  3.2856 659.451    739.983   0.0000     0.0000    659.451    739.983   ?       ?      9.0973  3.2856 0.000000       3.285630  
1 1 1 -12 -17 23 o 30.337  2.5916 8951.92    1503.84   10405.61   2131.80   7511.92    2121.74   32.647  3.4325 27.591  4.1070 5.056536       5.352506  
1 1 1 -12 -17 24 o 29.196  2.6291 8297.58    1466.54   10837.16   2079.33   5783.87    2068.71   33.341  3.2714 24.070  4.6182 9.270559       5.659519  
1 1 1 -12 -17 25 o 56.011  2.5969 30358.17   2801.35   33271.60   3904.03   27265.96   4022.03   58.597  3.4654 52.991  3.9588 5.606487       5.261251  
1 1 1 -12 -17 26 o 48.904  2.5382 23155.18   2388.97   25332.22   3330.97   20849.27   3428.14   51.107  3.3941 46.306  3.8688 4.801327       5.146625  
1 1 1 -12 -17 27 o 8.2250  3.5074 -30.8264   981.502   0.0000     0.0000    -30.8264   981.502   ?       ?      8.2250  3.5074 0.000000       3.507430  
1 1 1 -12 -16 1  o 33.302  2.3635 10763.05   1510.21   10763.05   1510.21   0.0000     0.0000    33.302  2.3635 ?       ?      0.000000       2.363536  
1 1 1 -12 -16 2  f 13.329  2.9427 1783.11    737.178   1783.11    737.178   0.0000     0.0000    13.329  2.9427 ?       ?      0.000000       2.942717  
1 1 1 -12 -16 3  o 16.164  2.8984 2599.84    871.511   2599.84    871.511   0.0000     0.0000    16.164  2.8984 ?       ?      0.000000       2.898394  
1 1 1 -12 -16 4  o 21.432  2.6827 4504.83    1086.11   4504.83    1086.11   0.0000     0.0000    21.432  2.6827 ?       ?      0.000000       2.682675  
1 1 1 -12 -16 5  o 13.994  3.1880 1966.93    842.284   1966.93    842.284   0.0000     0.0000    13.994  3.1880 ?       ?      0.000000       3.188035  
1 1 1 -12 -16 6  o 11.799  3.2018 1388.20    748.016   1388.20    748.016   0.0000     0.0000    11.799  3.2018 ?       ?      0.000000       3.201784  
1 1 1 -12 -16 7  f 76.210  2.8118 56158.77   4131.23   56158.77   4131.23   0.0000     0.0000    76.210  2.8118 ?       ?      0.000000       2.811778  
1 1 1 -12 -16 8  o 81.770  2.9096 64645.79   4587.43   64645.79   4587.43   0.0000     0.0000    81.770  2.9096 ?       ?      0.000000       2.909624  
1 1 1 -12 -16 9  o 51.300  2.4882 25471.28   2457.75   25471.28   2457.75   0.0000     0.0000    51.300  2.4882 ?       ?      0.000000       2.488226  
1 1 1 -12 -16 10 o 63.999  2.6377 39617.41   3253.10   39617.41   3253.10   0.0000     0.0000    63.999  2.6377 ?       ?      0.000000       2.637701  
1 1 1 -12 -16 11 o 10.931  3.3354 1155.05    768.336   1155.05    768.336   0.0000     0.0000    10.931  3.3354 ?       ?      0.000000       3.335419  
1 1 1 -12 -16 12 o 78.171  2.8525 59083.92   4299.08   59083.92   4299.08   0.0000     0.0000    78.171  2.8525 ?       ?      0.000000       2.852518  
1 1 1 -12 -16 13 o 70.390  2.7313 47915.92   3705.91   47915.92   3705.91   0.0000     0.0000    70.390  2.7313 ?       ?      0.000000       2.731344  
1 1 1 -12 -16 14 o 32.586  2.4897 10313.40   1554.92   10313.40   1554.92   0.0000     0.0000    32.586  2.4897 ?       ?      0.000000       2.489664  
1 1 1 -12 -16 15 o 35.103  2.4759 11957.52   1667.68   11957.52   1667.68   0.0000     0.0000    35.103  2.4759 ?       ?      0.000000       2.475905  
1 1 1 -12 -16 16 o 24.164  2.6200 5704.60    1203.11   5704.60    1203.11   0.0000     0.0000    24.164  2.6200 ?       ?      0.000000       2.619968  
1 1 1 -12 -16 17 o 17.942  3.5899 3219.73    1200.44   3219.73    1200.44   0.0000     0.0000    17.942  3.5899 ?       ?      0.000000       3.589921  
1 1 1 -12 -16 18 o 24.747  1.8860 5948.07    894.600   9766.07    1587.03   4169.86    1083.07   31.695  2.6161 20.592  2.7956 11.10213       3.828721  
1 1 1 -12 -16 19 o 26.867  3.7097 7102.42    1873.49   7102.42    1873.49   0.0000     0.0000    26.867  3.7097 ?       ?      0.000000       3.709680  
1 1 1 -12 -16 20 o 11.736  3.5782 1331.96    884.482   0.0000     0.0000    1331.96    884.482   ?       ?      11.736  3.5782 0.000000       3.578169  
1 1 1 -12 -16 21 f 9.9660  3.5579 812.767    864.896   1155.38    1195.25   436.187    1253.09   11.802  4.1857 10.236  4.1241 1.566199       5.876124  
1 1 1 -12 -16 22 o 25.991  2.6625 6591.50    1317.56   6690.72    1870.45   6493.78    1856.26   26.045  3.8332 25.646  3.8681 0.3989849      5.445740  
1 1 1 -12 -16 23 o 10.188  3.5525 888.082    858.361   1358.37    1302.59   527.123    1141.18   12.578  4.3769 10.065  3.9750 2.513528       5.912490  
1 1 1 -12 -16 24 o 63.079  2.6721 38489.88   3247.72   44450.02   4556.67   32336.00   4630.14   67.758  3.4940 57.717  4.1823 10.04052       5.449760  
1 1 1 -12 -16 25 o 12.620  3.5990 1574.10    919.951   1677.90    1370.79   1489.05    1240.90   13.553  4.4930 12.811  4.2756 0.7416058      6.202246  
1 1 1 -12 -16 26 f 9.0773  3.5307 483.088    888.827   786.823    1238.77   160.801    1276.04   10.983  4.1953 9.7549  4.0702 1.227645       5.845270  
1 1 1 -12 -16 27 o 20.904  2.9089 4300.98    1142.59   4454.98    1640.90   4156.04    1591.94   21.111  4.1728 20.373  4.1862 0.7373505      5.910724  
1 1 1 -12 -16 28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 -15 1  o 38.281  2.3770 14205.16   1748.62   14205.16   1748.62   0.0000     0.0000    38.281  2.3770 ?       ?      0.000000       2.376984  
1 1 1 -12 -15 2  o 28.887  2.3954 8112.76    1324.31   8112.76    1324.31   0.0000     0.0000    28.887  2.3954 ?       ?      0.000000       2.395431  
1 1 1 -12 -15 3  o 43.100  2.4262 17994.04   2011.31   17994.04   2011.31   0.0000     0.0000    43.100  2.4262 ?       ?      0.000000       2.426213  
1 1 1 -12 -15 4  o 18.655  2.6995 3430.32    944.329   3430.32    944.329   0.0000     0.0000    18.655  2.6995 ?       ?      0.000000       2.699542  
1 1 1 -12 -15 5  o 37.431  2.3806 13583.61   1711.98   13583.61   1711.98   0.0000     0.0000    37.431  2.3806 ?       ?      0.000000       2.380646  
1 1 1 -12 -15 6  o 97.553  3.2014 91992.47   6023.13   91992.47   6023.13   0.0000     0.0000    97.553  3.2014 ?       ?      0.000000       3.201389  
1 1 1 -12 -15 7  o 38.382  2.4067 14281.01   1774.96   14281.01   1774.96   0.0000     0.0000    38.382  2.4067 ?       ?      0.000000       2.406698  
1 1 1 -12 -15 8  o 14.057  3.0900 1982.99    815.915   1982.99    815.915   0.0000     0.0000    14.057  3.0900 ?       ?      0.000000       3.090024  
1 1 1 -12 -15 9  o 54.136  2.5152 28360.09   2622.39   28360.09   2622.39   0.0000     0.0000    54.136  2.5152 ?       ?      0.000000       2.515190  
1 1 1 -12 -15 10 o 54.389  2.5348 28626.26   2655.10   28626.26   2655.10   0.0000     0.0000    54.389  2.5348 ?       ?      0.000000       2.534755  
1 1 1 -12 -15 11 o 41.197  2.4388 16445.82   1931.62   16445.82   1931.62   0.0000     0.0000    41.197  2.4388 ?       ?      0.000000       2.438779  
1 1 1 -12 -15 12 o 75.465  2.8096 55067.25   4087.47   55067.25   4087.47   0.0000     0.0000    75.465  2.8096 ?       ?      0.000000       2.809556  
1 1 1 -12 -15 13 o 24.773  2.4068 5981.64    1136.96   5981.64    1136.96   0.0000     0.0000    24.773  2.4068 ?       ?      0.000000       2.406845  
1 1 1 -12 -15 14 o 32.617  2.4974 10332.82   1561.13   10332.82   1561.13   0.0000     0.0000    32.617  2.4974 ?       ?      0.000000       2.497376  
1 1 1 -12 -15 15 o 54.988  2.5482 29259.16   2698.67   29259.16   2698.67   0.0000     0.0000    54.988  2.5482 ?       ?      0.000000       2.548223  
1 1 1 -12 -15 16 o 100.518 3.2462 97664.90   6293.36   97664.90   6293.36   0.0000     0.0000    100.518 3.2462 ?       ?      0.000000       3.246236  
1 1 1 -12 -15 17 o 45.832  3.4669 20399.74   3045.90   20399.74   3045.90   0.0000     0.0000    45.832  3.4669 ?       ?      0.000000       3.466933  
1 1 1 -12 -15 18 o 27.595  3.3845 7463.30    1765.92   0.0000     0.0000    7463.30    1765.92   ?       ?      27.595  3.3845 0.000000       3.384498  
1 1 1 -12 -15 19 o 27.393  2.5339 7307.72    1325.30   9912.20    1934.40   5003.70    1819.40   31.881  3.1844 22.380  4.3665 9.501276       5.404338  
1 1 1 -12 -15 20 o 15.024  3.3895 2266.68    959.957   3003.94    1381.75   1578.84    1334.64   17.293  4.1834 13.225  4.4345 4.067572       6.096364  
1 1 1 -12 -15 21 o 30.424  2.5728 9001.96    1497.51   11406.37   2101.50   6521.46    2134.49   34.219  3.2178 25.616  4.4777 8.603054       5.514035  
1 1 1 -12 -15 22 o 44.195  2.1823 18906.50   1856.82   21514.66   3010.61   17305.29   2358.91   47.085  3.3324 42.234  2.9099 4.851086       4.424099  
1 1 1 -12 -15 23 o 34.154  2.5168 11325.24   1648.41   11018.20   2315.30   11640.86   2347.42   33.584  3.6273 34.537  3.5709 -0.9525604     5.090031  
1 1 1 -12 -15 24 o 41.851  2.4993 16973.33   2010.87   16054.62   2818.24   17926.14   2870.06   40.614  3.6314 42.945  3.4906 -2.331551      5.037056  
1 1 1 -12 -15 25 o 23.917  2.7756 5597.65    1258.21   6077.55    1801.93   5141.03    1757.66   24.789  3.8920 22.718  4.1594 2.070894       5.696354  
1 1 1 -12 -15 26 o 53.725  2.5575 27934.17   2645.85   27554.70   3688.16   28336.54   3797.84   53.298  3.6044 54.048  3.6601 -0.7505112     5.136958  
1 1 1 -12 -15 27 o 25.621  2.6930 6408.54    1312.60   6905.45    1867.60   5923.47    1845.21   26.478  3.7577 24.443  4.0506 2.034998       5.525189  
1 1 1 -12 -15 28 o 40.099  2.4910 15586.49   1919.52   16041.75   2681.32   15107.90   2749.16   40.613  3.4513 39.386  3.6561 1.227104       5.027790  
1 1 1 -12 -14 1  o 67.724  2.6923 44357.43   3514.15   44357.43   3514.15   0.0000     0.0000    67.724  2.6923 ?       ?      0.000000       2.692253  
1 1 1 -12 -14 2  o 55.451  2.5185 29752.20   2690.02   29752.20   2690.02   0.0000     0.0000    55.451  2.5185 ?       ?      0.000000       2.518538  
1 1 1 -12 -14 3  o 81.344  2.9143 63974.14   4570.76   63974.14   4570.76   0.0000     0.0000    81.344  2.9143 ?       ?      0.000000       2.914322  
1 1 1 -12 -14 4  o 21.639  2.5930 4586.16    1062.04   4586.16    1062.04   0.0000     0.0000    21.639  2.5930 ?       ?      0.000000       2.593033  
1 1 1 -12 -14 5  o 74.383  2.8002 53501.41   4015.26   53501.41   4015.26   0.0000     0.0000    74.383  2.8002 ?       ?      0.000000       2.800173  
1 1 1 -12 -14 6  o 10.304  3.3608 984.398    768.198   984.398    768.198   0.0000     0.0000    10.304  3.3608 ?       ?      0.000000       3.360843  
1 1 1 -12 -14 7  o 54.209  2.5278 28436.64   2639.05   28436.64   2639.05   0.0000     0.0000    54.209  2.5278 ?       ?      0.000000       2.527830  
1 1 1 -12 -14 8  o 44.623  2.4421 19284.71   2096.47   19284.71   2096.47   0.0000     0.0000    44.623  2.4421 ?       ?      0.000000       2.442086  
1 1 1 -12 -14 9  o 30.885  2.4893 9270.62    1472.20   9270.62    1472.20   0.0000     0.0000    30.885  2.4893 ?       ?      0.000000       2.489322  
1 1 1 -12 -14 10 o 34.163  2.3729 11324.12   1555.82   11324.12   1555.82   0.0000     0.0000    34.163  2.3729 ?       ?      0.000000       2.372903  
1 1 1 -12 -14 11 o 20.738  2.8292 4229.81    1103.58   4229.81    1103.58   0.0000     0.0000    20.738  2.8292 ?       ?      0.000000       2.829229  
1 1 1 -12 -14 12 o 89.941  3.0537 78201.21   5296.42   78201.21   5296.42   0.0000     0.0000    89.941  3.0537 ?       ?      0.000000       3.053698  
1 1 1 -12 -14 13 o 81.453  2.9072 64145.64   4565.79   64145.64   4565.79   0.0000     0.0000    81.453  2.9072 ?       ?      0.000000       2.907206  
1 1 1 -12 -14 14 o 49.474  2.5019 23695.14   2382.69   23695.14   2382.69   0.0000     0.0000    49.474  2.5019 ?       ?      0.000000       2.501932  
1 1 1 -12 -14 15 o 101.898 3.2733 100365.30  6433.02   100365.30  6433.02   0.0000     0.0000    101.898 3.2733 ?       ?      0.000000       3.273267  
1 1 1 -12 -14 16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 -14 17 o 6.4225  2.7014 39.755     569.026   604.010    1064.12   -186.2001  673.388   9.9963  3.8701 6.4214  2.8203 3.574879       4.788749  
1 1 1 -12 -14 18 o 6.8217  2.6474 277.006    498.839   966.547    708.479   -400.9223  702.489   10.117  3.2211 6.1316  2.7731 3.985329       4.250365  
1 1 1 -12 -14 19 o 32.753  2.3249 10410.92   1461.03   10242.69   2016.06   10597.00   2120.31   32.405  3.2660 32.955  3.3794 -0.5498734     4.699701  
1 1 1 -12 -14 20 o 28.203  2.5719 7744.32    1385.41   8380.68    1935.61   7075.85    1983.83   29.253  3.4954 26.782  3.9543 2.470146       5.277714  
1 1 1 -12 -14 21 o 36.853  2.1844 13160.41   1547.65   13554.75   1963.08   12512.78   2515.74   37.366  2.7394 35.808  3.6907 1.558266       4.596271  
1 1 1 -12 -14 22 o 38.873  2.1651 14636.74   1618.93   16037.50   2052.10   12328.00   2634.54   40.669  2.6268 35.517  3.9053 5.152012       4.706556  
1 1 1 -12 -14 23 o 19.673  2.7234 3808.57    1006.99   3369.68    1480.31   4186.60    1373.85   18.314  4.2651 20.523  3.5975 -2.208231      5.579709  
1 1 1 -12 -14 24 o 14.066  3.5031 1986.09    947.986   2195.18    1391.15   1804.82    1295.29   14.997  4.4690 13.786  4.3513 1.211402       6.237410  
1 1 1 -12 -14 25 o 6.5996  2.7881 23.363     610.416   37.337     1190.42   18.379     711.007   9.2004  3.8905 7.1006  3.0049 2.099762       4.915841  
1 1 1 -12 -14 26 o 42.958  2.4969 17879.30   2062.52   18033.25   2883.31   17717.98   2951.58   43.074  3.4962 42.683  3.6147 0.3905602      5.028846  
1 1 1 -12 -14 27 o 29.718  2.5932 8593.04    1473.42   9674.15    2085.31   7515.19    2082.16   31.459  3.4911 27.608  4.0234 3.850845       5.326864  
1 1 1 -12 -14 28 o 41.148  2.4991 16409.79   1976.57   18292.36   2760.33   14428.74   2831.62   43.398  3.3187 38.462  3.8645 4.935799       5.093924  
1 1 1 -12 -14 29 o 15.378  4.2734 2349.60    1314.60   0.0000     0.0000    2349.60    1314.60   ?       ?      15.378  4.2734 0.000000       4.273402  
1 1 1 -12 -13 1  o 90.058  3.0645 78406.22   5322.02   78406.22   5322.02   0.0000     0.0000    90.058  3.0645 ?       ?      0.000000       3.064472  
1 1 1 -12 -13 2  o 120.081 3.6352 139362.70  8420.46   139362.70  8420.46   0.0000     0.0000    120.081 3.6352 ?       ?      0.000000       3.635233  
1 1 1 -12 -13 3  o 26.612  2.4192 6894.88    1229.74   6894.88    1229.74   0.0000     0.0000    26.612  2.4192 ?       ?      0.000000       2.419229  
1 1 1 -12 -13 4  f 12.828  3.1660 1652.27    779.495   1652.27    779.495   0.0000     0.0000    12.828  3.1660 ?       ?      0.000000       3.166027  
1 1 1 -12 -13 5  o 61.874  2.6170 37033.23   3120.01   37033.23   3120.01   0.0000     0.0000    61.874  2.6170 ?       ?      0.000000       2.616982  
1 1 1 -12 -13 6  o 43.733  2.4245 18525.01   2039.68   18525.01   2039.68   0.0000     0.0000    43.733  2.4245 ?       ?      0.000000       2.424504  
1 1 1 -12 -13 7  o 143.442 4.1284 198843.50  11424.45  198843.50  11424.45  0.0000     0.0000    143.442 4.1284 ?       ?      0.000000       4.128399  
1 1 1 -12 -13 8  o 80.142  2.8931 62099.45   4470.37   62099.45   4470.37   0.0000     0.0000    80.142  2.8931 ?       ?      0.000000       2.893116  
1 1 1 -12 -13 9  o 100.052 3.2417 96762.70   6255.47   96762.70   6255.47   0.0000     0.0000    100.052 3.2417 ?       ?      0.000000       3.241738  
1 1 1 -12 -13 10 o 46.023  2.4663 20511.38   2184.04   20511.38   2184.04   0.0000     0.0000    46.023  2.4663 ?       ?      0.000000       2.466293  
1 1 1 -12 -13 11 o 124.876 3.7315 150712.09  8988.96   150712.09  8988.96   0.0000     0.0000    124.876 3.7315 ?       ?      0.000000       3.731529  
1 1 1 -12 -13 12 o 34.314  2.5017 11429.68   1646.43   11429.68   1646.43   0.0000     0.0000    34.314  2.5017 ?       ?      0.000000       2.501729  
1 1 1 -12 -13 13 o 73.360  2.7847 52040.86   3938.01   52040.86   3938.01   0.0000     0.0000    73.360  2.7847 ?       ?      0.000000       2.784686  
1 1 1 -12 -13 14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 -13 15 o 71.729  2.7612 49754.55   3817.74   49754.55   3817.74   0.0000     0.0000    71.729  2.7612 ?       ?      0.000000       2.761170  
1 1 1 -12 -13 16 o 40.620  2.3178 15984.59   1810.65   15984.59   1810.65   0.0000     0.0000    40.620  2.3178 ?       ?      0.000000       2.317752  
1 1 1 -12 -13 17 o 25.450  2.3633 6308.35    1148.30   7105.77    1592.68   5445.09    1657.12   26.948  3.1179 23.449  3.7884 3.498392       4.906425  
1 1 1 -12 -13 18 o 18.430  2.5301 3341.24    876.760   3673.96    1217.59   2982.94    1263.54   19.220  3.4049 17.235  3.8889 1.985384       5.168856  
1 1 1 -12 -13 19 o 10.639  2.8894 1128.42    608.857   1151.32    878.943   1107.30    844.214   11.106  3.5929 10.889  3.5211 0.2165651      5.030590  
1 1 1 -12 -13 20 o 23.581  2.3909 5424.57    1073.76   5954.11    1483.04   4841.12    1556.70   24.626  3.1935 22.080  3.7870 2.546005       4.953741  
1 1 1 -12 -13 21 f 58.320  2.5934 32907.05   2913.60   32178.17   4042.77   33694.76   4202.78   57.612  3.6524 58.955  3.7102 -1.343746      5.206288  
1 1 1 -12 -13 22 o 20.440  2.9189 4115.88    1119.51   4264.79    1591.11   3969.89    1575.44   20.649  4.1343 19.899  4.2300 0.7502499      5.914823  
1 1 1 -12 -13 23 o 26.355  2.1883 6753.45    1103.76   7173.80    1617.94   6387.51    1509.58   27.074  3.1534 25.529  3.1271 1.544781       4.441061  
1 1 1 -12 -13 24 o 45.378  2.5074 19943.82   2188.77   23140.49   3045.13   16527.07   3148.21   48.846  3.2465 41.176  4.0097 7.669601       5.159247  
1 1 1 -12 -13 25 o 30.770  2.2037 9189.02    1300.81   8986.68    2111.91   9312.71    1651.21   30.284  3.6870 30.929  2.7945 -0.6459236     4.626361  
1 1 1 -12 -13 26 o 36.220  2.5134 12728.34   1747.15   13521.80   2456.70   11916.35   2485.23   37.261  3.4533 34.930  3.7425 2.331909       5.092269  
1 1 1 -12 -13 27 o 27.821  2.6496 7541.39    1406.39   9625.72    1995.75   5485.26    1982.20   31.396  3.3430 23.435  4.5438 7.960518       5.641053  
1 1 1 -12 -13 28 o 8.9104  3.4595 471.286    852.076   208.177    1460.88   606.946    1048.99   10.481  4.3627 9.9541  3.8456 0.5271292      5.815658  
1 1 1 -12 -13 29 o 8.2166  3.3800 190.029    862.818   1235.68    1454.82   -377.3352  1071.63   12.612  4.5994 7.9586  3.5239 4.653111       5.794201  
1 1 1 -12 -13 30 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 -12 1  f 54.097  2.5155 28319.39   2620.81   28319.39   2620.81   0.0000     0.0000    54.097  2.5155 ?       ?      0.000000       2.515493  
1 1 1 -12 -12 2  o 55.139  2.5242 29418.78   2680.81   29418.78   2680.81   0.0000     0.0000    55.139  2.5242 ?       ?      0.000000       2.524249  
1 1 1 -12 -12 3  o 86.662  3.0031 72606.98   5018.50   72606.98   5018.50   0.0000     0.0000    86.662  3.0031 ?       ?      0.000000       3.003120  
1 1 1 -12 -12 4  o 39.131  2.3922 14840.88   1799.17   14840.88   1799.17   0.0000     0.0000    39.131  2.3922 ?       ?      0.000000       2.392233  
1 1 1 -12 -12 5  o 33.492  2.3797 10886.25   1529.21   10886.25   1529.21   0.0000     0.0000    33.492  2.3797 ?       ?      0.000000       2.379738  
1 1 1 -12 -12 6  o 32.428  2.4615 10212.47   1529.99   10212.47   1529.99   0.0000     0.0000    32.428  2.4615 ?       ?      0.000000       2.461479  
1 1 1 -12 -12 7  o 43.727  2.4306 18519.56   2044.46   18519.56   2044.46   0.0000     0.0000    43.727  2.4306 ?       ?      0.000000       2.430611  
1 1 1 -12 -12 8  o 69.748  2.7240 47046.48   3662.08   47046.48   3662.08   0.0000     0.0000    69.748  2.7240 ?       ?      0.000000       2.723966  
1 1 1 -12 -12 9  o 53.954  2.5406 28171.29   2639.81   28171.29   2639.81   0.0000     0.0000    53.954  2.5406 ?       ?      0.000000       2.540636  
1 1 1 -12 -12 10 o 93.480  3.1256 84474.66   5634.77   84474.66   5634.77   0.0000     0.0000    93.480  3.1256 ?       ?      0.000000       3.125628  
1 1 1 -12 -12 11 o 77.607  2.8619 58235.95   4281.89   58235.95   4281.89   0.0000     0.0000    77.607  2.8619 ?       ?      0.000000       2.861866  
1 1 1 -12 -12 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 -12 13 o 62.026  2.6395 37215.75   3154.50   37215.75   3154.50   0.0000     0.0000    62.026  2.6395 ?       ?      0.000000       2.639517  
1 1 1 -12 -12 14 o 10.722  2.9194 1145.92    620.663   1145.92    620.663   0.0000     0.0000    10.722  2.9194 ?       ?      0.000000       2.919388  
1 1 1 -12 -12 15 o 84.211  2.8474 68554.75   4623.99   68554.75   4623.99   0.0000     0.0000    84.211  2.8474 ?       ?      0.000000       2.847352  
1 1 1 -12 -12 16 o 100.495 4.5525 97719.77   8812.45   97719.77   8812.45   0.0000     0.0000    100.495 4.5525 ?       ?      0.000000       4.552499  
1 1 1 -12 -12 17 o 24.846  2.3840 6016.03    1129.92   6358.54    1569.59   5647.59    1627.90   25.453  3.2685 23.912  3.6399 1.540503       4.892023  
1 1 1 -12 -12 18 o 36.532  1.9180 12922.71   1348.47   15208.10   2347.47   11797.20   1647.39   39.565  3.0969 34.867  2.4624 4.698437       3.956565  
1 1 1 -12 -12 19 o 66.368  2.2575 42580.97   2889.27   44140.69   4076.16   41006.04   4095.99   67.539  3.1337 65.084  3.2692 2.454308       4.528555  
1 1 1 -12 -12 20 o 78.968  2.6844 60283.48   4087.77   57102.71   5999.49   63039.64   5584.72   76.793  4.0598 80.719  3.5916 -3.926186      5.420473  
1 1 1 -12 -12 21 o 76.463  2.8611 56533.61   4217.36   68315.64   5891.87   44154.31   6039.37   84.034  3.6392 67.461  4.6644 16.57294       5.916062  
1 1 1 -12 -12 22 o 19.749  2.9670 3850.18    1096.67   4555.02    1548.26   3140.47    1553.59   21.388  3.8918 17.699  4.5276 3.688984       5.970351  
1 1 1 -12 -12 23 f 37.820  1.9349 13847.85   1408.51   14667.12   2035.12   13094.61   1951.39   38.878  2.7278 36.721  2.7722 2.157391       3.889230  
1 1 1 -12 -12 24 f 42.163  2.4892 17225.55   2017.83   18237.54   2808.89   16146.40   2900.60   43.327  3.3837 40.722  3.7298 2.605915       5.035946  
1 1 1 -12 -12 25 o 24.745  2.6841 5982.00    1262.15   5886.25    1777.62   6079.34    1792.36   24.385  3.9066 24.796  3.8692 -0.4110699     5.498358  
1 1 1 -12 -12 26 o 34.269  2.5197 11400.70   1655.85   12339.04   2323.23   10431.88   2360.67   35.583  3.4230 32.646  3.8162 2.936413       5.126445  
1 1 1 -12 -12 27 o 11.902  3.7266 1351.79    951.927   1924.86    1521.02   982.799    1220.51   14.437  4.7304 11.414  4.2046 3.022665       6.328868  
1 1 1 -12 -12 28 o 33.911  2.5183 11165.44   1637.47   12282.72   2299.42   10015.89   2332.39   35.503  3.3949 31.975  3.8548 3.528255       5.136630  
1 1 1 -12 -12 29 o 33.516  2.5204 10908.52   1619.42   11870.42   2271.24   9913.81    2309.65   34.895  3.4139 31.812  3.8369 3.083479       5.135828  
1 1 1 -12 -12 30 o 13.907  4.2885 1860.51    1265.98   0.0000     0.0000    1860.51    1265.98   ?       ?      13.907  4.2885 0.000000       4.288499  
1 1 1 -12 -11 1  o 53.778  2.5091 27987.32   2598.67   27987.32   2598.67   0.0000     0.0000    53.778  2.5091 ?       ?      0.000000       2.509058  
1 1 1 -12 -11 2  o 130.703 3.8645 165100.80  9743.96   165100.80  9743.96   0.0000     0.0000    130.703 3.8645 ?       ?      0.000000       3.864541  
1 1 1 -12 -11 3  o 77.502  2.8578 58078.83   4270.07   58078.83   4270.07   0.0000     0.0000    77.502  2.8578 ?       ?      0.000000       2.857824  
1 1 1 -12 -11 4  o 54.670  2.5340 28922.10   2668.14   28922.10   2668.14   0.0000     0.0000    54.670  2.5340 ?       ?      0.000000       2.534033  
1 1 1 -12 -11 5  o 34.546  2.4485 11581.39   1622.94   11581.39   1622.94   0.0000     0.0000    34.546  2.4485 ?       ?      0.000000       2.448520  
1 1 1 -12 -11 6  o 88.076  3.0315 74995.27   5148.71   74995.27   5148.71   0.0000     0.0000    88.076  3.0315 ?       ?      0.000000       3.031490  
1 1 1 -12 -11 7  o 105.136 3.3432 106841.50  6779.31   106841.50  6779.31   0.0000     0.0000    105.136 3.3432 ?       ?      0.000000       3.343164  
1 1 1 -12 -11 8  o 203.483 5.4701 400099.59  21476.41  400099.59  21476.41  0.0000     0.0000    203.483 5.4701 ?       ?      0.000000       5.470144  
1 1 1 -12 -11 9  f 69.787  2.7291 47099.16   3671.03   47099.16   3671.03   0.0000     0.0000    69.787  2.7291 ?       ?      0.000000       2.729115  
1 1 1 -12 -11 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 -11 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 -11 12 f 78.822  2.8477 60071.15   4327.66   60071.15   4327.66   0.0000     0.0000    78.822  2.8477 ?       ?      0.000000       2.847656  
1 1 1 -12 -11 13 o 44.069  2.3815 18807.65   2019.27   18807.65   2019.27   0.0000     0.0000    44.069  2.3815 ?       ?      0.000000       2.381478  
1 1 1 -12 -11 14 f 51.395  2.0852 25547.87   2065.40   25547.87   2065.40   0.0000     0.0000    51.395  2.0852 ?       ?      0.000000       2.085238  
1 1 1 -12 -11 15 o 107.332 3.3658 111349.60  6967.97   111349.60  6967.97   0.0000     0.0000    107.332 3.3658 ?       ?      0.000000       3.365757  
1 1 1 -12 -11 16 o 45.846  3.3792 20405.46   2970.87   20405.46   2970.87   0.0000     0.0000    45.846  3.3792 ?       ?      0.000000       3.379249  
1 1 1 -12 -11 17 o 50.385  1.8480 24545.96   1795.08   25030.25   2533.42   24057.67   2543.86   50.848  2.5884 49.844  2.6523 1.003624       3.706012  
1 1 1 -12 -11 18 o 60.249  2.3154 35103.15   2689.10   38224.98   4208.73   32949.50   3495.69   62.821  3.4827 58.332  3.1144 4.489437       4.672121  
1 1 1 -12 -11 19 o 60.736  2.3062 35670.73   2700.12   37056.75   4213.95   34705.28   3516.97   61.848  3.5429 59.873  3.0517 1.974045       4.675987  
1 1 1 -12 -11 20 o 11.142  2.8942 1243.40    628.274   1396.60    895.430   1094.84    881.755   11.975  3.5894 10.922  3.6028 1.053659       5.085687  
1 1 1 -12 -11 21 o 16.126  2.6847 2578.66    806.692   3008.66    1120.20   2115.46    1162.65   17.345  3.4656 14.579  4.0064 2.766026       5.297332  
1 1 1 -12 -11 22 o 21.283  2.8334 4451.38    1135.70   5302.25    1588.05   3560.65    1624.82   23.149  3.6750 18.827  4.5251 4.321920       5.829436  
1 1 1 -12 -11 23 o 62.960  2.2611 38325.41   2744.83   40291.77   3892.77   36381.12   3870.88   64.520  3.1335 61.294  3.2821 3.226563       4.537735  
1 1 1 -12 -11 24 o 35.716  2.5094 12378.16   1719.81   15026.09   2398.18   9574.55    2467.67   39.319  3.1855 31.208  4.2009 8.110582       5.272144  
1 1 1 -12 -11 25 o 21.583  2.8163 4574.34    1145.88   4017.52    1619.47   5132.61    1621.57   20.013  4.3171 22.745  3.8274 -2.731913      5.769428  
1 1 1 -12 -11 26 o 35.267  1.9541 12046.72   1325.71   14305.51   1928.75   10023.96   1825.21   38.401  2.6164 32.081  2.9800 6.319855       3.965618  
1 1 1 -12 -11 27 o 47.450  2.5166 21801.53   2297.84   24362.48   3207.74   19102.29   3293.21   50.119  3.3331 44.307  3.8881 5.811531       5.121157  
1 1 1 -12 -11 28 o 16.887  3.2765 2848.35    1029.99   3869.56    1499.73   1936.65    1417.04   19.654  4.0847 14.317  4.5552 5.336921       6.118347  
1 1 1 -12 -11 29 o 49.797  2.5256 24005.73   2420.86   26604.45   3364.67   21216.58   3485.77   52.383  3.3434 46.712  3.8996 5.671352       5.136642  
1 1 1 -12 -11 30 o 61.700  2.6422 36826.85   3141.08   40436.56   4358.29   32925.30   4531.05   64.617  3.5056 58.253  4.0529 6.364594       5.358713  
1 1 1 -12 -10 1  o 136.955 3.9977 181269.80  10562.12  181269.80  10562.12  0.0000     0.0000    136.955 3.9977 ?       ?      0.000000       3.997682  
1 1 1 -12 -10 2  f 141.666 4.0950 193952.50  11191.67  193952.50  11191.67  0.0000     0.0000    141.666 4.0950 ?       ?      0.000000       4.095006  
1 1 1 -12 -10 3  o 43.631  2.4315 18438.76   2040.68   18438.76   2040.68   0.0000     0.0000    43.631  2.4315 ?       ?      0.000000       2.431500  
1 1 1 -12 -10 4  o 122.779 3.7023 145694.09  8768.61   145694.09  8768.61   0.0000     0.0000    122.779 3.7023 ?       ?      0.000000       3.702317  
1 1 1 -12 -10 5  o 119.617 3.6388 138289.50  8396.12   138289.50  8396.12   0.0000     0.0000    119.617 3.6388 ?       ?      0.000000       3.638817  
1 1 1 -12 -10 6  o 84.639  2.9760 69258.47   4856.77   69258.47   4856.77   0.0000     0.0000    84.639  2.9760 ?       ?      0.000000       2.975953  
1 1 1 -12 -10 7  f 159.514 4.4785 245888.20  13782.44  245888.20  13782.44  0.0000     0.0000    159.514 4.4785 ?       ?      0.000000       4.478459  
1 1 1 -12 -10 8  o 85.186  2.9770 70156.72   4890.08   70156.72   4890.08   0.0000     0.0000    85.186  2.9770 ?       ?      0.000000       2.977039  
1 1 1 -12 -10 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 -10 10 o 100.845 3.2564 98302.64   6333.72   98302.64   6333.72   0.0000     0.0000    100.845 3.2564 ?       ?      0.000000       3.256436  
1 1 1 -12 -10 11 o 106.329 3.3515 109278.90  6873.51   109278.90  6873.51   0.0000     0.0000    106.329 3.3515 ?       ?      0.000000       3.351497  
1 1 1 -12 -10 12 o 25.361  2.3561 6264.04    1140.73   6264.04    1140.73   0.0000     0.0000    25.361  2.3561 ?       ?      0.000000       2.356062  
1 1 1 -12 -10 13 o 33.967  2.3289 11192.86   1518.43   11192.86   1518.43   0.0000     0.0000    33.967  2.3289 ?       ?      0.000000       2.328885  
1 1 1 -12 -10 14 o 155.041 4.3701 232295.00  13071.83  232295.00  13071.83  0.0000     0.0000    155.041 4.3701 ?       ?      0.000000       4.370113  
1 1 1 -12 -10 15 f 28.291  2.3508 7782.06    1272.82   7782.06    1272.82   0.0000     0.0000    28.291  2.3508 ?       ?      0.000000       2.350838  
1 1 1 -12 -10 16 o 108.302 4.7776 113479.80  9967.95   113479.80  9967.95   0.0000     0.0000    108.302 4.7776 ?       ?      0.000000       4.777588  
1 1 1 -12 -10 17 o 46.371  2.0333 20803.09   1816.46   22336.25   3041.74   19953.26   2264.61   47.982  3.3027 45.384  2.5947 2.598499       4.200016  
1 1 1 -12 -10 18 o 42.238  1.6953 17254.29   1380.01   18354.77   1950.30   16150.84   1952.94   43.537  2.3281 40.822  2.4891 2.714836       3.408150  
1 1 1 -12 -10 19 o 30.842  1.8726 9218.76    1110.09   10072.54   1947.81   8808.05    1350.97   32.141  3.1797 30.111  2.3416 2.029272       3.948854  
1 1 1 -12 -10 20 f 34.894  2.3604 11811.07   1581.27   14846.80   2186.00   8479.24    2290.13   39.103  2.9157 29.342  4.1578 9.761473       5.078294  
1 1 1 -12 -10 21 o 44.058  2.3949 18799.11   2030.10   20411.79   2803.64   17021.55   2943.47   45.867  3.1849 41.824  3.6818 4.042763       4.868196  
1 1 1 -12 -10 22 o 20.576  2.7554 4161.14    1067.39   6049.91    1595.41   2630.66    1436.14   24.797  3.4228 16.252  4.4474 8.544729       5.611979  
1 1 1 -12 -10 23 f 121.540 3.7768 142776.20  8854.19   138113.41  12835.09  147009.80  12230.23  119.466 5.5786 123.281 5.1483 -3.814423      7.591189  
1 1 1 -12 -10 24 o 26.599  2.6190 6898.06    1327.91   6624.72    1864.19   7179.63    1892.02   25.912  3.8414 27.013  3.7259 -1.100801      5.351492  
1 1 1 -12 -10 25 o 35.117  2.4865 11967.68   1675.43   12225.17   2336.88   11695.33   2403.34   35.413  3.4611 34.610  3.6506 0.8028450      5.030538  
1 1 1 -12 -10 26 o 63.964  2.6657 39575.18   3285.62   42669.09   4564.83   36249.30   4732.86   66.379  3.5741 61.138  4.0310 5.241066       5.387360  
1 1 1 -12 -10 27 o 62.669  2.4353 37980.92   2941.81   41869.55   4500.86   35080.67   3887.00   65.753  3.5577 60.181  3.3578 5.571873       4.892037  
1 1 1 -12 -10 28 o 24.916  2.5362 6056.51    1203.38   5719.64    1628.90   6461.28    1785.54   24.071  3.6157 25.601  3.7203 -1.530094      5.187845  
1 1 1 -12 -10 29 o 36.800  2.4849 13136.45   1755.65   13475.18   2452.50   12780.41   2514.38   37.197  3.4535 36.198  3.6465 0.9990044      5.022329  
1 1 1 -12 -10 30 o 36.214  2.4924 12723.70   1732.51   13523.01   2418.91   11881.73   2482.61   37.268  3.3982 34.878  3.7443 2.390217       5.056456  
1 1 1 -12 -10 31 o 12.991  3.8269 1653.51    1024.89   0.0000     0.0000    1653.51    1024.89   ?       ?      12.991  3.8269 0.000000       3.826929  
1 1 1 -12 -9  1  o 119.418 3.6210 137828.41  8341.19   137828.41  8341.19   0.0000     0.0000    119.418 3.6210 ?       ?      0.000000       3.621017  
1 1 1 -12 -9  2  o 211.680 5.6708 432985.00  23161.45  432985.00  23161.45  0.0000     0.0000    211.680 5.6708 ?       ?      0.000000       5.670830  
1 1 1 -12 -9  3  o 54.194  2.5298 28421.33   2640.40   28421.33   2640.40   0.0000     0.0000    54.194  2.5298 ?       ?      0.000000       2.529827  
1 1 1 -12 -9  4  o 73.802  2.8084 52670.14   3995.37   52670.14   3995.37   0.0000     0.0000    73.802  2.8084 ?       ?      0.000000       2.808359  
1 1 1 -12 -9  5  o 181.930 4.9859 319842.91  17501.26  319842.91  17501.26  0.0000     0.0000    181.930 4.9859 ?       ?      0.000000       4.985901  
1 1 1 -12 -9  6  o 94.204  3.1471 85787.12   5717.49   85787.12   5717.49   0.0000     0.0000    94.204  3.1471 ?       ?      0.000000       3.147146  
1 1 1 -12 -9  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 -9  8  o 147.681 4.3485 210778.70  12388.50  210778.70  12388.50  0.0000     0.0000    147.681 4.3485 ?       ?      0.000000       4.348475  
1 1 1 -12 -9  9  o 49.474  2.4351 23692.37   2319.46   23692.37   2319.46   0.0000     0.0000    49.474  2.4351 ?       ?      0.000000       2.435083  
1 1 1 -12 -9  10 o 136.552 3.9704 180203.91  10459.14  180203.91  10459.14  0.0000     0.0000    136.552 3.9704 ?       ?      0.000000       3.970351  
1 1 1 -12 -9  11 o 122.420 3.6735 144841.09  8675.00   144841.09  8675.00   0.0000     0.0000    122.420 3.6735 ?       ?      0.000000       3.673504  
1 1 1 -12 -9  12 o 57.143  2.5220 31591.60   2776.31   31591.60   2776.31   0.0000     0.0000    57.143  2.5220 ?       ?      0.000000       2.522006  
1 1 1 -12 -9  13 o 112.035 3.5134 121320.00  7592.30   121320.00  7592.30   0.0000     0.0000    112.035 3.5134 ?       ?      0.000000       3.513403  
1 1 1 -12 -9  14 o 35.434  2.3396 12177.01   1592.04   12177.01   1592.04   0.0000     0.0000    35.434  2.3396 ?       ?      0.000000       2.339567  
1 1 1 -12 -9  15 o 106.310 3.3754 109241.30  6921.06   109241.30  6921.06   0.0000     0.0000    106.310 3.3754 ?       ?      0.000000       3.375353  
1 1 1 -12 -9  16 o 59.143  3.6001 33900.65   4092.49   33900.65   4092.49   0.0000     0.0000    59.143  3.6001 ?       ?      0.000000       3.600134  
1 1 1 -12 -9  17 o 33.994  2.3578 11212.19   1538.28   10270.84   2139.59   12219.43   2213.20   32.429  3.4703 35.423  3.2722 -2.993813      4.769754  
1 1 1 -12 -9  18 o 26.260  2.4088 6714.92    1208.03   7947.00    1679.83   5395.26    1738.52   28.520  3.0997 23.308  4.0066 5.211935       5.065683  
1 1 1 -12 -9  19 o 129.089 3.8099 161047.09  9487.46   156210.91  13302.52  166054.00  13535.08  127.075 5.4331 131.027 5.3603 -3.952522      7.632253  
1 1 1 -12 -9  20 o 107.876 3.3941 112480.80  7062.08   117562.40  9875.11   107161.50  10103.38  110.242 4.6488 105.228 4.9859 5.014084       6.816903  
1 1 1 -12 -9  21 o 8.9245  2.9286 734.608    582.918   356.471    821.137   1118.76    827.643   8.4751  3.3640 10.898  3.4828 -2.423227      4.842151  
1 1 1 -12 -9  22 f 113.979 3.5659 125567.40  7839.54   135374.91  10797.27  114632.50  11400.90  118.310 4.7352 108.821 5.4422 9.489334       7.213906  
1 1 1 -12 -9  23 o 38.064  2.1440 14034.61   1569.64   14569.26   1969.26   13103.20   2599.21   38.753  2.6472 36.649  3.7241 2.104568       4.569064  
1 1 1 -12 -9  24 o 110.704 3.4277 118451.20  7319.37   111083.10  10222.66  126201.80  10484.61  107.142 4.9539 114.224 4.7634 -7.081383      6.872549  
1 1 1 -12 -9  25 o 63.964  2.4669 39565.70   3041.67   37778.71   3973.75   42094.05   4726.70   62.462  3.3060 65.920  3.7281 -3.457932      4.982799  
1 1 1 -12 -9  26 o 53.915  2.5476 28131.12   2645.07   29625.67   3669.76   26515.15   3815.92   55.283  3.4546 52.263  3.8068 3.019062       5.140605  
1 1 1 -12 -9  27 o 69.075  2.5643 46136.58   3414.84   47285.31   4516.99   44604.27   5216.90   69.898  3.3560 67.848  3.9992 2.050049       5.220823  
1 1 1 -12 -9  28 o 14.289  3.4774 2050.64    950.344   2609.95    1389.51   1559.06    1302.67   16.170  4.3535 13.115  4.3808 3.055305       6.176140  
1 1 1 -12 -9  29 o 23.326  2.7418 5326.62    1211.56   5424.17    1720.22   5230.60    1706.67   23.380  3.9505 22.942  3.9971 0.4375114      5.619882  
1 1 1 -12 -9  30 o 43.379  2.4803 18229.37   2069.20   19584.51   2870.67   16763.87   2985.28   44.912  3.3335 41.496  3.7662 3.416153       5.029531  
1 1 1 -12 -9  31 o 15.195  3.3444 2317.28    954.735   2335.94    1373.30   2299.82    1328.23   15.379  4.4009 15.242  4.3171 0.1370287      6.164871  
1 1 1 -12 -8  1  o 22.991  2.4716 5163.24    1080.22   5163.24    1080.22   0.0000     0.0000    22.991  2.4716 ?       ?      0.000000       2.471633  
1 1 1 -12 -8  2  o 121.586 3.6885 142878.20  8650.98   142878.20  8650.98   0.0000     0.0000    121.586 3.6885 ?       ?      0.000000       3.688542  
1 1 1 -12 -8  3  o 105.369 3.3563 107315.60  6821.04   107315.60  6821.04   0.0000     0.0000    105.369 3.3563 ?       ?      0.000000       3.356322  
1 1 1 -12 -8  4  o 75.094  2.8142 54528.47   4074.01   54528.47   4074.01   0.0000     0.0000    75.094  2.8142 ?       ?      0.000000       2.814193  
1 1 1 -12 -8  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 -8  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 -8  7  o 72.934  2.7594 51437.35   3879.64   51437.35   3879.64   0.0000     0.0000    72.934  2.7594 ?       ?      0.000000       2.759412  
1 1 1 -12 -8  8  o 45.542  2.3875 20082.11   2092.48   20082.11   2092.48   0.0000     0.0000    45.542  2.3875 ?       ?      0.000000       2.387489  
1 1 1 -12 -8  9  o 104.458 3.3156 105468.20  6680.06   105468.20  6680.06   0.0000     0.0000    104.458 3.3156 ?       ?      0.000000       3.315574  
1 1 1 -12 -8  10 o 92.082  3.0453 81964.52   5407.95   81964.52   5407.95   0.0000     0.0000    92.082  3.0453 ?       ?      0.000000       3.045264  
1 1 1 -12 -8  11 o 170.012 4.7005 279314.00  15418.35  279314.00  15418.35  0.0000     0.0000    170.012 4.7005 ?       ?      0.000000       4.700508  
1 1 1 -12 -8  12 o 59.811  2.5549 34605.65   2944.28   34605.65   2944.28   0.0000     0.0000    59.811  2.5549 ?       ?      0.000000       2.554901  
1 1 1 -12 -8  13 o 157.781 4.4258 240575.91  13472.36  240575.91  13472.36  0.0000     0.0000    157.781 4.4258 ?       ?      0.000000       4.425759  
1 1 1 -12 -8  14 o 26.493  2.3551 6831.12    1192.40   6831.12    1192.40   0.0000     0.0000    26.493  2.3551 ?       ?      0.000000       2.355056  
1 1 1 -12 -8  15 o 71.202  2.5537 49016.39   3505.74   49016.39   3505.74   0.0000     0.0000    71.202  2.5537 ?       ?      0.000000       2.553658  
1 1 1 -12 -8  16 o 59.797  3.6167 34653.23   4157.01   34653.23   4157.01   0.0000     0.0000    59.797  3.6167 ?       ?      0.000000       3.616660  
1 1 1 -12 -8  17 o 29.145  2.3880 8257.06    1332.32   9086.69    1857.78   7378.53    1911.75   30.509  3.2007 27.394  3.7088 3.114977       4.898977  
1 1 1 -12 -8  18 o 262.118 6.8445 663878.12  34617.52  665379.81  48840.58  662362.00  49073.39  262.326 9.6572 261.727 9.7258 0.5989075      13.70593  
1 1 1 -12 -8  19 o 123.407 3.7669 147192.80  8966.98   126428.90  13006.25  166003.41  12379.40  114.273 5.9137 131.025 4.9010 -16.75253      7.680580  
1 1 1 -12 -8  20 o 60.387  2.5813 35276.49   3003.44   37918.68   4167.96   32422.54   4331.77   62.569  3.4628 57.814  3.9026 4.755035       5.217391  
1 1 1 -12 -8  21 o 26.305  3.3324 6788.82    1654.99   6788.82    1654.99   0.0000     0.0000    26.305  3.3324 ?       ?      0.000000       3.332444  
1 1 1 -12 -8  22 o 116.701 3.5575 131628.50  8008.38   132693.80  11199.48  130513.80  11456.00  117.121 4.9627 116.147 5.1199 0.9746246      7.130368  
1 1 1 -12 -8  23 o 44.277  2.1066 18973.47   1796.16   24677.87   3065.88   15992.36   2216.35   50.455  3.1624 40.597  2.8449 9.857933       4.253737  
1 1 1 -12 -8  24 o 43.459  2.4453 18295.15   2044.03   14561.53   2825.65   22393.47   2960.44   38.643  3.8369 48.050  3.2087 -9.406921      5.001776  
1 1 1 -12 -8  25 o 37.315  2.4646 13504.08   1766.16   13555.48   2455.18   13448.97   2542.57   37.309  3.4465 37.147  3.5888 0.1615868      4.975728  
1 1 1 -12 -8  26 f 59.367  2.1666 34077.20   2479.84   33767.95   3519.76   34382.01   3494.42   59.055  3.0970 59.594  3.0464 -0.5385971     4.344234  
1 1 1 -12 -8  27 o 64.858  2.6585 40687.45   3322.85   39847.84   4607.65   41597.28   4796.47   64.131  3.7365 65.524  3.8068 -1.393280      5.334208  
1 1 1 -12 -8  28 o 47.744  2.2173 22057.91   2038.80   22078.62   2593.41   22024.39   3298.80   47.734  2.8259 47.622  3.6139 0.1121140      4.587609  
1 1 1 -12 -8  29 o 32.691  2.4976 10379.41   1564.87   10020.32   2189.69   10754.26   2237.19   32.011  3.6046 33.184  3.5459 -1.172272      5.056301  
1 1 1 -12 -8  30 o 45.018  2.1877 19615.44   1896.26   20820.90   2406.54   17641.22   3079.74   46.357  2.6998 42.575  3.7851 3.781910       4.649280  
1 1 1 -12 -8  31 o 17.444  3.1255 3028.07    1014.28   3577.86    1442.28   2490.10    1426.68   18.886  4.0741 15.852  4.4688 3.033913       6.047234  
1 1 1 -12 -7  1  o 44.286  2.4288 18995.13   2069.31   18995.13   2069.31   0.0000     0.0000    44.286  2.4288 ?       ?      0.000000       2.428806  
1 1 1 -12 -7  2  o 169.659 4.7231 278156.41  15460.05  278156.41  15460.05  0.0000     0.0000    169.659 4.7231 ?       ?      0.000000       4.723103  
1 1 1 -12 -7  3  o 213.956 5.7280 442345.31  23646.62  442345.31  23646.62  0.0000     0.0000    213.956 5.7280 ?       ?      0.000000       5.728026  
1 1 1 -12 -7  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 -7  5  o 76.497  2.8370 56582.37   4183.89   56582.37   4183.89   0.0000     0.0000    76.497  2.8370 ?       ?      0.000000       2.837013  
1 1 1 -12 -7  6  o 69.067  2.6932 46132.46   3585.42   46132.46   3585.42   0.0000     0.0000    69.067  2.6932 ?       ?      0.000000       2.693205  
1 1 1 -12 -7  7  o 189.367 5.1431 346519.91  18791.31  346519.91  18791.31  0.0000     0.0000    189.367 5.1431 ?       ?      0.000000       5.143106  
1 1 1 -12 -7  8  o 73.619  2.7628 52407.77   3921.01   52407.77   3921.01   0.0000     0.0000    73.619  2.7628 ?       ?      0.000000       2.762784  
1 1 1 -12 -7  9  o 39.559  3.3033 15216.26   2500.60   15216.26   2500.60   0.0000     0.0000    39.559  3.3033 ?       ?      0.000000       3.303308  
1 1 1 -12 -7  10 o 136.201 3.9673 179279.20  10424.09  179279.20  10424.09  0.0000     0.0000    136.201 3.9673 ?       ?      0.000000       3.967260  
1 1 1 -12 -7  11 o 43.984  2.3766 18735.19   2011.21   18735.19   2011.21   0.0000     0.0000    43.984  2.3766 ?       ?      0.000000       2.376556  
1 1 1 -12 -7  12 o 32.335  2.3164 10147.93   1436.90   10147.93   1436.90   0.0000     0.0000    32.335  2.3164 ?       ?      0.000000       2.316360  
1 1 1 -12 -7  13 o 112.737 3.4710 122841.30  7548.00   122841.30  7548.00   0.0000     0.0000    112.737 3.4710 ?       ?      0.000000       3.470989  
1 1 1 -12 -7  14 o 59.590  2.5479 34350.78   2925.34   34350.78   2925.34   0.0000     0.0000    59.590  2.5479 ?       ?      0.000000       2.547876  
1 1 1 -12 -7  15 o 131.721 3.9878 167690.00  10132.45  167690.00  10132.45  0.0000     0.0000    131.721 3.9878 ?       ?      0.000000       3.987773  
1 1 1 -12 -7  16 o 48.757  2.0695 22995.81   1944.23   22995.81   1944.23   0.0000     0.0000    48.757  2.0695 ?       ?      0.000000       2.069535  
1 1 1 -12 -7  17 o 195.278 5.2938 368490.41  19945.66  384249.91  28113.50  352518.59  28302.29  199.349 7.3149 190.915 7.6921 8.434875       10.61487  
1 1 1 -12 -7  18 o 166.435 4.6157 267685.41  14821.46  256620.00  20855.55  278976.69  21067.48  162.886 6.6439 169.853 6.4342 -6.966553      9.248782  
1 1 1 -12 -7  19 o 82.494  3.8526 65855.25   6120.69   0.0000     0.0000    65855.25   6120.69   ?       ?      82.494  3.8526 0.000000       3.852558  
1 1 1 -12 -7  20 o 128.759 3.8010 160226.30  9441.23   155148.30  13238.43  165482.09  13468.37  126.641 5.4255 130.802 5.3430 -4.160446      7.614707  
1 1 1 -12 -7  21 o 77.415  2.8316 57947.35   4226.24   59999.21   5879.44   55753.72   6079.16   78.731  3.8788 75.872  4.1648 2.858742       5.691323  
1 1 1 -12 -7  22 o 65.754  2.4407 41806.20   3093.93   38753.98   4013.62   46275.83   4856.96   63.266  3.2964 69.131  3.6509 -5.865059      4.918899  
1 1 1 -12 -7  23 o 125.253 3.7218 151622.00  8992.65   148326.50  12583.06  155062.30  12856.39  123.827 5.2740 126.613 5.2694 -2.785553      7.455286  
1 1 1 -12 -7  24 o 65.274  2.4337 41199.07   3062.56   41465.55   4640.46   40993.45   4076.39   65.427  3.6875 65.075  3.2539 0.3515778      4.917942  
1 1 1 -12 -7  25 f 5.1226  2.4169 -716.3251  623.598   -800.0223  919.105   -644.9300  848.876   6.5766  3.0470 6.4691  2.9723 0.1075525      4.256588  
1 1 1 -12 -7  26 o 74.319  2.7914 53408.59   3999.30   52745.11   5553.79   54123.20   5763.79   73.804  3.9105 74.760  4.0068 -0.9555130     5.598783  
1 1 1 -12 -7  27 o 64.175  2.4673 39826.23   3052.14   37154.68   3984.49   43619.65   4747.95   61.941  3.3433 67.110  3.6775 -5.169880      4.970080  
1 1 1 -12 -7  28 o 79.389  2.8719 60938.08   4395.91   59835.92   6110.85   62120.09   6328.36   78.616  4.0385 80.103  4.1045 -1.487007      5.758196  
1 1 1 -12 -7  29 o 30.836  2.2780 9231.72    1347.01   9558.29    1743.03   8747.50    2122.43   31.327  2.9145 29.862  3.7637 1.464645       4.760226  
1 1 1 -12 -7  30 o 26.904  2.5994 7054.49    1333.76   7175.67    1873.19   6929.88    1899.54   27.011  3.6872 26.518  3.8192 0.4930897      5.308617  
1 1 1 -12 -7  31 o 11.696  3.5224 1329.90    860.789   1931.69    1247.21   782.502    1189.51   14.093  4.2390 10.828  4.1171 3.265223       5.909232  
1 1 1 -12 -6  1  o 141.253 5.7669 192981.30  15698.28  192981.30  15698.28  0.0000     0.0000    141.253 5.7669 ?       ?      0.000000       5.766871  
1 1 1 -12 -6  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 -6  3  f 190.948 5.1959 352330.00  19142.45  352330.00  19142.45  0.0000     0.0000    190.948 5.1959 ?       ?      0.000000       5.195859  
1 1 1 -12 -6  4  o 86.471  2.9962 72287.92   4995.88   72287.92   4995.88   0.0000     0.0000    86.471  2.9962 ?       ?      0.000000       2.996173  
1 1 1 -12 -6  5  o 120.178 3.6379 139588.59  8433.47   139588.59  8433.47   0.0000     0.0000    120.178 3.6379 ?       ?      0.000000       3.637902  
1 1 1 -12 -6  6  o 111.139 3.4517 119385.90  7399.44   119385.90  7399.44   0.0000     0.0000    111.139 3.4517 ?       ?      0.000000       3.451667  
1 1 1 -12 -6  7  o 167.515 4.6528 271169.31  15037.43  271169.31  15037.43  0.0000     0.0000    167.515 4.6528 ?       ?      0.000000       4.652771  
1 1 1 -12 -6  8  o 203.392 5.4601 399743.69  21427.62  399743.69  21427.62  0.0000     0.0000    203.392 5.4601 ?       ?      0.000000       5.460128  
1 1 1 -12 -6  9  o 38.797  2.3288 14586.60   1736.83   14586.60   1736.83   0.0000     0.0000    38.797  2.3288 ?       ?      0.000000       2.328817  
1 1 1 -12 -6  10 o 155.649 4.3864 234120.41  13172.06  234120.41  13172.06  0.0000     0.0000    155.649 4.3864 ?       ?      0.000000       4.386416  
1 1 1 -12 -6  11 o 93.502  3.1047 84511.99   5598.43   84511.99   5598.43   0.0000     0.0000    93.502  3.1047 ?       ?      0.000000       3.104698  
1 1 1 -12 -6  12 o 122.117 3.6632 144124.80  8629.24   144124.80  8629.24   0.0000     0.0000    122.117 3.6632 ?       ?      0.000000       3.663196  
1 1 1 -12 -6  13 o 118.012 3.5749 134601.09  8137.97   134601.09  8137.97   0.0000     0.0000    118.012 3.5749 ?       ?      0.000000       3.574885  
1 1 1 -12 -6  14 o 119.632 3.6076 138320.20  8325.31   138320.20  8325.31   0.0000     0.0000    119.632 3.6076 ?       ?      0.000000       3.607627  
1 1 1 -12 -6  15 f 45.763  2.3915 20277.73   2106.21   20277.73   2106.21   0.0000     0.0000    45.763  2.3915 ?       ?      0.000000       2.391465  
1 1 1 -12 -6  16 o 97.399  3.1687 91700.28   5952.35   91700.28   5952.35   0.0000     0.0000    97.399  3.1687 ?       ?      0.000000       3.168702  
1 1 1 -12 -6  17 o 169.827 6.6365 278919.31  21723.90  278919.31  21723.90  0.0000     0.0000    169.827 6.6365 ?       ?      0.000000       6.636464  
1 1 1 -12 -6  18 o 106.730 3.3702 110104.20  6937.83   112987.50  9724.39   107115.20  9901.14   108.071 4.6703 105.210 4.8864 2.861046       6.759335  
1 1 1 -12 -6  19 o 66.003  2.4458 42123.64   3112.19   40672.01   4046.02   44226.99   4870.31   64.819  3.2425 67.574  3.7467 -2.754189      4.954953  
1 1 1 -12 -6  20 o 34.999  2.3669 11882.20   1590.38   14301.66   2204.48   9256.28    2296.61   38.368  2.9989 30.707  3.9653 7.661411       4.971625  
1 1 1 -12 -6  21 o 94.128  3.0471 85643.81   5531.83   79955.03   7854.55   91242.63   7792.18   90.885  4.4889 97.118  4.1643 -6.232735      6.123054  
1 1 1 -12 -6  22 o 39.412  2.3423 15051.52   1774.76   13172.07   2448.32   17132.65   2576.34   36.769  3.4897 42.001  3.2004 -5.231735      4.735031  
1 1 1 -12 -6  23 o 31.856  1.5519 9822.36    951.887   9349.01    1334.10   10313.24   1358.58   31.035  2.2410 32.609  2.1697 -1.573940      3.119211  
1 1 1 -12 -6  24 o 45.146  2.4417 19738.37   2120.90   22492.29   2972.89   16883.95   3026.65   48.156  3.2151 41.642  3.8056 6.514137       4.981905  
1 1 1 -12 -6  25 o 67.265  2.6846 43758.73   3480.32   43414.44   4822.37   44133.00   5027.89   66.948  3.7448 67.494  3.8736 -0.5462036     5.387784  
1 1 1 -12 -6  26 o 30.503  2.2163 9031.50    1296.62   9713.19    1653.31   7942.31    2089.86   31.598  2.7363 28.413  3.9125 3.185318       4.774382  
1 1 1 -12 -6  27 o 28.125  2.2053 7685.05    1188.26   7654.20    1898.21   7704.93    1523.74   27.923  3.6040 28.104  2.8467 -0.1805573     4.592639  
1 1 1 -12 -6  28 o 40.792  2.1059 16110.76   1653.37   17129.66   2700.93   15500.14   2090.91   41.984  3.3592 39.972  2.7249 2.011993       4.325378  
1 1 1 -12 -6  29 o 25.882  2.3078 6519.92    1141.43   6600.26    1827.79   6468.55    1461.42   25.874  3.7686 25.708  2.9999 0.1656532      4.816844  
1 1 1 -12 -6  30 o 59.403  2.3276 34126.07   2665.05   34347.50   4110.74   33965.52   3500.33   59.533  3.5922 59.229  3.0706 0.3038292      4.725728  
1 1 1 -12 -6  31 o 17.455  2.6367 3008.24    861.106   3008.24    861.106   0.0000     0.0000    17.455  2.6367 ?       ?      0.000000       2.636671  
1 1 1 -12 -5  1  o 150.110 6.0402 217931.91  17474.37  0.0000     0.0000    217931.91  17474.37  ?       ?      150.110 6.0402 0.000000       6.040186  
1 1 1 -12 -5  2  o 97.206  3.1682 91337.84   5939.68   88621.61   8390.83   94065.95   8409.17   95.693  4.5535 98.600  4.4274 -2.907761      6.351105  
1 1 1 -12 -5  3  o 172.287 6.7301 287055.81  22349.36  287055.81  22349.36  0.0000     0.0000    172.287 6.7301 ?       ?      0.000000       6.730068  
1 1 1 -12 -5  4  o 180.721 4.9641 315603.91  17308.80  315603.91  17308.80  0.0000     0.0000    180.721 4.9641 ?       ?      0.000000       4.964109  
1 1 1 -12 -5  5  o 69.197  2.7138 46306.16   3619.52   46306.16   3619.52   0.0000     0.0000    69.197  2.7138 ?       ?      0.000000       2.713804  
1 1 1 -12 -5  6  o 215.697 5.7495 449570.09  23928.48  449570.09  23928.48  0.0000     0.0000    215.697 5.7495 ?       ?      0.000000       5.749476  
1 1 1 -12 -5  7  o 99.206  3.1986 95131.98   6120.14   95131.98   6120.14   0.0000     0.0000    99.206  3.1986 ?       ?      0.000000       3.198615  
1 1 1 -12 -5  8  o 138.716 4.0166 185958.00  10748.64  185958.00  10748.64  0.0000     0.0000    138.716 4.0166 ?       ?      0.000000       4.016573  
1 1 1 -12 -5  9  o 41.455  2.3404 16646.92   1866.07   16646.92   1866.07   0.0000     0.0000    41.455  2.3404 ?       ?      0.000000       2.340403  
1 1 1 -12 -5  10 o 106.618 3.3579 109872.20  6905.39   109872.20  6905.39   0.0000     0.0000    106.618 3.3579 ?       ?      0.000000       3.357931  
1 1 1 -12 -5  11 o 179.247 5.1304 310498.31  17741.36  310498.31  17741.36  0.0000     0.0000    179.247 5.1304 ?       ?      0.000000       5.130413  
1 1 1 -12 -5  12 o 163.208 4.5475 257407.09  14319.32  257407.09  14319.32  0.0000     0.0000    163.208 4.5475 ?       ?      0.000000       4.547516  
1 1 1 -12 -5  13 o 20.346  2.4436 4054.97    940.981   4054.97    940.981   0.0000     0.0000    20.346  2.4436 ?       ?      0.000000       2.443619  
1 1 1 -12 -5  14 o 182.235 4.9693 320910.81  17472.35  320910.81  17472.35  0.0000     0.0000    182.235 4.9693 ?       ?      0.000000       4.969313  
1 1 1 -12 -5  15 o 183.438 4.9966 325161.91  17684.15  325161.91  17684.15  0.0000     0.0000    183.438 4.9966 ?       ?      0.000000       4.996551  
1 1 1 -12 -5  16 o 50.673  2.4356 24851.76   2376.49   24851.76   2376.49   0.0000     0.0000    50.673  2.4356 ?       ?      0.000000       2.435578  
1 1 1 -12 -5  17 o 74.552  2.6243 53734.54   3772.41   53734.54   3772.41   0.0000     0.0000    74.552  2.6243 ?       ?      0.000000       2.624275  
1 1 1 -12 -5  18 o 220.740 6.9169 470965.69  29450.17  444886.59  41636.58  497075.50  41661.10  214.410 10.084 226.687 9.5377 -12.27733      13.87980  
1 1 1 -12 -5  19 o 51.592  1.8801 25735.93   1870.08   25224.45   2640.17   26250.92   2649.24   51.040  2.6880 52.073  2.6430 -1.033268      3.769722  
1 1 1 -12 -5  20 f 46.897  2.4132 21293.18   2178.22   19019.63   3019.36   23760.57   3145.45   44.238  3.5643 49.495  3.3098 -5.256767      4.864047  
1 1 1 -12 -5  21 o 105.051 3.3242 106667.70  6735.43   106183.90  9418.17   107174.20  9636.25   104.761 4.6669 105.245 4.7533 -0.4845276     6.661396  
1 1 1 -12 -5  22 o 71.703  2.7288 49717.44   3771.80   50199.70   5238.48   49198.26   5435.23   72.003  3.7805 71.270  3.9646 0.7338257      5.478145  
1 1 1 -12 -5  23 o 30.017  2.3195 8752.21    1334.18   9327.84    1836.81   8109.34    1941.13   30.924  3.1182 28.759  3.5718 2.164978       4.741396  
1 1 1 -12 -5  24 o 15.365  2.3739 2333.20    681.716   2034.03    865.527   2822.07    1106.42   14.231  3.2242 16.781  3.5263 -2.549509      4.778077  
1 1 1 -12 -5  25 o 81.971  2.7834 64956.68   4399.77   63556.88   6364.85   66237.66   6088.75   81.027  4.0806 82.735  3.8210 -1.707825      5.590349  
1 1 1 -12 -5  26 o 16.438  3.1922 2699.06    976.863   3487.59    1380.51   1908.28    1382.48   18.652  3.9553 14.193  4.4973 4.458880       5.989217  
1 1 1 -12 -5  27 o 72.279  2.7455 50518.45   3825.39   46647.80   5304.51   54712.80   5521.88   69.391  3.9750 75.177  3.8159 -5.785957      5.510097  
1 1 1 -12 -5  28 o 102.531 3.3029 101616.30  6531.58   94937.57   9219.02   108347.60  9255.19   99.038  4.8347 105.830 4.5389 -6.792366      6.631451  
1 1 1 -12 -5  29 o 28.796  2.5491 8069.88    1402.98   7960.55    1969.34   8182.56    1999.23   28.478  3.6657 28.879  3.6673 -0.4005775     5.185274  
1 1 1 -12 -5  30 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 -5  31 o 15.582  2.0749 2386.00    608.892   2295.27    842.543   2485.19    880.947   15.154  2.9852 15.781  3.0001 -0.6273441     4.232277  
1 1 1 -12 -4  1  o 141.033 4.0670 192222.80  11065.57  196858.50  15627.48  187561.41  15670.77  142.670 5.6832 139.248 5.8403 3.421692       8.149136  
1 1 1 -12 -4  2  o 288.067 7.4573 801822.81  41451.33  792807.31  58601.91  810849.88  58640.18  286.342 10.616 289.591 10.503 -3.248505      14.93317  
1 1 1 -12 -4  3  o 68.361  2.6666 45194.08   3513.76   46383.44   4963.62   43999.35   4974.82   69.207  3.7275 67.394  3.8382 1.813591       5.350352  
1 1 1 -12 -4  4  f 91.428  2.9993 80802.52   5288.56   87480.83   7341.09   73597.09   7625.31   95.098  4.0062 87.185  4.5445 7.913139       6.058246  
1 1 1 -12 -4  5  o 217.944 5.8059 458982.19  24415.14  458982.19  24415.14  0.0000     0.0000    217.944 5.8059 ?       ?      0.000000       5.805940  
1 1 1 -12 -4  6  o 89.182  3.0417 76888.30   5231.02   76888.30   5231.02   0.0000     0.0000    89.182  3.0417 ?       ?      0.000000       3.041688  
1 1 1 -12 -4  7  o 151.811 4.3104 222719.41  12624.48  222719.41  12624.48  0.0000     0.0000    151.811 4.3104 ?       ?      0.000000       4.310421  
1 1 1 -12 -4  8  o 78.354  2.8359 59360.30   4284.17   59360.30   4284.17   0.0000     0.0000    78.354  2.8359 ?       ?      0.000000       2.835893  
1 1 1 -12 -4  9  o 246.131 6.4641 585370.38  30699.15  585370.38  30699.15  0.0000     0.0000    246.131 6.4641 ?       ?      0.000000       6.464083  
1 1 1 -12 -4  10 o 99.850  4.5483 96471.50   8747.64   96471.50   8747.64   0.0000     0.0000    99.850  4.5483 ?       ?      0.000000       4.548346  
1 1 1 -12 -4  11 o 204.552 5.4864 404314.41  21653.56  404314.41  21653.56  0.0000     0.0000    204.552 5.4864 ?       ?      0.000000       5.486410  
1 1 1 -12 -4  12 f 176.258 4.8395 300211.31  16457.59  300211.31  16457.59  0.0000     0.0000    176.258 4.8395 ?       ?      0.000000       4.839468  
1 1 1 -12 -4  13 o 230.336 6.0842 512654.50  27040.66  512654.50  27040.66  0.0000     0.0000    230.336 6.0842 ?       ?      0.000000       6.084249  
1 1 1 -12 -4  14 o 200.528 5.3882 388563.59  20847.61  388563.59  20847.61  0.0000     0.0000    200.528 5.3882 ?       ?      0.000000       5.388228  
1 1 1 -12 -4  15 o 156.045 4.5876 235329.41  13810.05  235329.41  13810.05  0.0000     0.0000    156.045 4.5876 ?       ?      0.000000       4.587611  
1 1 1 -12 -4  16 o 99.508  3.2030 95712.03   6147.29   95712.03   6147.29   0.0000     0.0000    99.508  3.2030 ?       ?      0.000000       3.203037  
1 1 1 -12 -4  17 f 153.741 4.3283 228412.91  12838.09  228412.91  12838.09  0.0000     0.0000    153.741 4.3283 ?       ?      0.000000       4.328273  
1 1 1 -12 -4  18 o 86.095  4.1827 71742.43   6933.71   71742.43   6933.71   0.0000     0.0000    86.095  4.1827 ?       ?      0.000000       4.182746  
1 1 1 -12 -4  19 o 187.453 5.0995 339550.81  18443.61  341742.31  25978.04  337323.31  26189.66  187.990 7.1687 186.764 7.2751 1.225266       10.21356  
1 1 1 -12 -4  20 o 74.138  2.4501 53131.99   3503.13   48566.95   4938.54   57755.27   4969.95   70.828  3.6225 77.266  3.3385 -6.438728      4.926312  
1 1 1 -12 -4  21 f 46.296  2.0850 20738.39   1859.39   17608.18   2287.67   26831.68   3191.78   42.611  2.7954 52.619  3.1554 -10.00793      4.215561  
1 1 1 -12 -4  22 o 97.993  3.1867 92821.16   6022.60   95298.98   8401.01   90201.32   8638.43   99.247  4.3940 96.539  4.6471 2.708115       6.395504  
1 1 1 -12 -4  23 o 15.541  2.6866 2399.17    777.157   3402.22    1074.18   1297.47    1125.77   18.519  3.1140 12.047  4.0729 6.471776       5.126915  
1 1 1 -12 -4  24 o 36.679  2.3072 13042.02   1626.01   12086.69   2236.41   14113.37   2368.32   35.223  3.3272 38.093  3.2504 -2.869678      4.651348  
1 1 1 -12 -4  25 o 64.330  2.6279 40026.49   3257.88   41408.47   4536.38   38554.52   4681.75   65.386  3.6064 63.070  3.8623 2.315746       5.284266  
1 1 1 -12 -4  26 o 54.577  2.5368 28824.37   2666.44   31234.31   3690.73   26193.00   3856.57   56.774  3.3815 51.938  3.8728 4.835266       5.141267  
1 1 1 -12 -4  27 o 88.972  2.9936 76524.83   5136.42   74477.13   7080.18   78799.91   7462.93   87.724  4.1914 90.234  4.2949 -2.510681      6.001170  
1 1 1 -12 -4  28 o 54.628  2.5229 28877.58   2654.49   32038.51   3708.83   25557.77   3800.89   57.504  3.3543 51.302  3.8648 6.202282       5.117412  
1 1 1 -12 -4  29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 -4  30 o 48.003  2.3991 22305.80   2217.03   22765.54   3047.90   21789.23   3230.79   48.445  3.2771 47.370  3.5577 1.075268       4.836957  
1 1 1 -12 -4  31 o 29.807  1.8112 8610.86    1037.67   8417.59    1230.69   9086.17    1929.98   29.445  2.1797 30.494  3.3314 -1.049292      3.981121  
1 1 1 -12 -3  1  o 76.099  2.7984 55994.13   4105.55   58310.68   5783.76   53641.40   5828.74   77.613  3.8710 74.422  4.0710 3.191032       5.617592  
1 1 1 -12 -3  2  o 193.125 5.2263 360408.09  19474.24  363538.31  27510.78  357264.31  27570.80  193.893 7.3604 192.207 7.4417 1.685974       10.46680  
1 1 1 -12 -3  3  o 156.754 4.4097 237454.80  13335.90  260066.41  18845.48  214774.20  18874.18  164.005 5.9600 148.994 6.5757 15.01053       8.874737  
1 1 1 -12 -3  4  o 110.155 3.4221 117281.30  7271.13   124955.50  10273.98  109580.30  10291.90  113.660 4.6907 106.410 5.0224 7.249969       6.872172  
1 1 1 -12 -3  5  o 144.221 4.1351 201008.41  11505.12  221949.41  16254.30  179982.59  16287.15  151.508 5.5647 136.385 6.1999 15.12242       8.330961  
1 1 1 -12 -3  6  o 163.031 4.5529 256848.91  14320.70  256848.91  14320.70  0.0000     0.0000    163.031 4.5529 ?       ?      0.000000       4.552923  
1 1 1 -12 -3  7  o 224.393 5.9616 486545.09  25811.79  486545.09  25811.79  0.0000     0.0000    224.393 5.9616 ?       ?      0.000000       5.961628  
1 1 1 -12 -3  8  o 260.565 6.8194 656039.62  34286.26  656039.62  34286.26  0.0000     0.0000    260.565 6.8194 ?       ?      0.000000       6.819420  
1 1 1 -12 -3  9  o 149.878 4.2539 217084.30  12300.29  217084.30  12300.29  0.0000     0.0000    149.878 4.2539 ?       ?      0.000000       4.253887  
1 1 1 -12 -3  10 o 197.551 5.3277 377116.09  20307.40  377116.09  20307.40  0.0000     0.0000    197.551 5.3277 ?       ?      0.000000       5.327721  
1 1 1 -12 -3  11 o 212.393 5.6683 435901.81  23229.26  435901.81  23229.26  0.0000     0.0000    212.393 5.6683 ?       ?      0.000000       5.668318  
1 1 1 -12 -3  12 o 126.716 3.7577 155184.20  9185.50   155184.20  9185.50   0.0000     0.0000    126.716 3.7577 ?       ?      0.000000       3.757684  
1 1 1 -12 -3  13 o 256.775 7.2666 637166.81  35997.71  637166.81  35997.71  0.0000     0.0000    256.775 7.2666 ?       ?      0.000000       7.266566  
1 1 1 -12 -3  14 o 170.419 4.7004 280650.50  15454.82  280650.50  15454.82  0.0000     0.0000    170.419 4.7004 ?       ?      0.000000       4.700362  
1 1 1 -12 -3  15 f 133.256 3.8841 171610.00  9984.98   171610.00  9984.98   0.0000     0.0000    133.256 3.8841 ?       ?      0.000000       3.884132  
1 1 1 -12 -3  16 o 206.236 5.8796 411037.59  23393.52  411037.59  23393.52  0.0000     0.0000    206.236 5.8796 ?       ?      0.000000       5.879560  
1 1 1 -12 -3  17 o 216.553 5.7533 453142.91  24039.60  453142.91  24039.60  0.0000     0.0000    216.553 5.7533 ?       ?      0.000000       5.753312  
1 1 1 -12 -3  18 o 110.526 3.4135 118071.80  7277.46   118071.80  7277.46   0.0000     0.0000    110.526 3.4135 ?       ?      0.000000       3.413540  
1 1 1 -12 -3  19 o 87.480  4.2065 74066.66   7085.68   74066.66   7085.68   0.0000     0.0000    87.480  4.2065 ?       ?      0.000000       4.206458  
1 1 1 -12 -3  20 o 99.574  3.1954 95838.93   6136.79   94155.98   8640.81   97551.75   8717.15   98.642  4.5481 100.411 4.5068 -1.768600      6.402893  
1 1 1 -12 -3  21 o 100.477 3.2187 97583.88   6237.60   89135.78   8720.61   106433.70  8925.56   95.962  4.7201 104.895 4.4159 -8.932632      6.463728  
1 1 1 -12 -3  22 o 29.191  2.3137 8279.91    1293.67   6995.15    1785.06   9701.17    1877.49   26.680  3.5526 31.542  3.1231 -4.861917      4.730226  
1 1 1 -12 -3  23 o 25.114  2.3332 6142.98    1118.70   5739.94    1541.28   6591.72    1626.31   24.144  3.3995 25.915  3.3261 -1.771139      4.755993  
1 1 1 -12 -3  24 o 59.615  2.2357 34365.61   2569.39   33752.77   4018.74   34789.33   3341.59   59.017  3.5423 59.954  2.8946 -0.9373589     4.574596  
1 1 1 -12 -3  25 o 45.277  2.3626 19848.82   2058.67   18812.41   2834.04   21006.66   2995.46   44.011  3.3598 46.521  3.3567 -2.510288      4.749271  
1 1 1 -12 -3  26 o 18.255  2.8974 3297.53    987.385   4191.76    1360.82   2303.35    1434.86   20.541  3.5594 15.339  4.5306 5.201588       5.761535  
1 1 1 -12 -3  27 o 108.712 3.4001 114229.80  7129.67   118213.70  9973.66   110066.50  10195.78  110.546 4.6824 106.649 4.9639 3.897179       6.823862  
1 1 1 -12 -3  28 o 30.133  3.3867 8878.53    1936.79   0.0000     0.0000    8878.53    1936.79   ?       ?      30.133  3.3867 0.000000       3.386741  
1 1 1 -12 -3  29 o 22.202  2.3732 4814.16    1001.80   5893.24    1378.95   3608.06    1457.86   24.525  2.9720 18.965  4.1000 5.559969       5.063900  
1 1 1 -12 -3  30 o 84.443  2.9317 68937.02   4773.73   70454.66   6628.25   67301.45   6880.97   85.324  4.0340 83.376  4.2879 1.948227       5.887161  
1 1 1 -12 -3  31 o 34.460  1.7920 11497.17   1188.48   12071.36   1415.29   10123.78   2188.84   35.296  2.0856 32.181  3.5827 3.114834       4.145505  
1 1 1 -12 -2  1  o 286.849 7.4317 795054.12  41134.40  794518.38  58143.11  795591.00  58202.59  286.655 10.521 286.849 10.524 -0.1935425     14.88114  
1 1 1 -12 -2  2  o 45.069  2.3604 19667.13   2047.28   22563.05   2880.36   16710.36   2910.46   48.239  3.1084 41.437  3.6751 6.801792       4.813325  
1 1 1 -12 -2  3  o 234.513 6.1862 531418.62  27992.44  525043.81  39560.30  537810.88  39614.32  233.017 8.8069 235.841 8.7127 -2.823532      12.38840  
1 1 1 -12 -2  4  o 123.610 3.6970 147671.70  8815.49   160171.09  12454.75  135123.09  12479.25  128.695 5.0209 118.167 5.4834 10.52763       7.434798  
1 1 1 -12 -2  5  o 92.710  3.0835 83086.11   5513.01   86237.71   7784.71   79915.21   7808.50   94.407  4.2810 90.864  4.4635 3.542747       6.184629  
1 1 1 -12 -2  6  o 62.501  2.5794 37785.01   3106.70   47275.38   4388.23   28248.65   4398.85   69.895  3.2600 53.920  4.2589 15.97512       5.363372  
1 1 1 -12 -2  7  o 147.202 4.2101 209402.09  11956.12  209402.09  11956.12  0.0000     0.0000    147.202 4.2101 ?       ?      0.000000       4.210114  
1 1 1 -12 -2  8  o 289.749 7.4911 811209.38  41882.68  811209.38  41882.68  0.0000     0.0000    289.749 7.4911 ?       ?      0.000000       7.491134  
1 1 1 -12 -2  9  o 277.962 8.7432 746795.12  46875.32  746795.12  46875.32  0.0000     0.0000    277.962 8.7432 ?       ?      0.000000       8.743168  
1 1 1 -12 -2  10 o 60.041  2.5447 34871.87   2943.96   34871.87   2943.96   0.0000     0.0000    60.041  2.5447 ?       ?      0.000000       2.544717  
1 1 1 -12 -2  11 o 137.581 4.1341 182939.91  10971.79  182939.91  10971.79  0.0000     0.0000    137.581 4.1341 ?       ?      0.000000       4.134114  
1 1 1 -12 -2  12 o 37.186  2.3045 13403.57   1646.79   13403.57   1646.79   0.0000     0.0000    37.186  2.3045 ?       ?      0.000000       2.304458  
1 1 1 -12 -2  13 o 145.038 4.1461 203290.30  11601.29  203290.30  11601.29  0.0000     0.0000    145.038 4.1461 ?       ?      0.000000       4.146115  
1 1 1 -12 -2  14 o 13.296  2.7351 1770.14    678.831   1770.14    678.831   0.0000     0.0000    13.296  2.7351 ?       ?      0.000000       2.735053  
1 1 1 -12 -2  15 o 82.203  2.8850 65330.22   4572.89   65330.22   4572.89   0.0000     0.0000    82.203  2.8850 ?       ?      0.000000       2.884995  
1 1 1 -12 -2  16 o 192.252 5.5486 357194.00  20579.18  357194.00  20579.18  0.0000     0.0000    192.252 5.5486 ?       ?      0.000000       5.548575  
1 1 1 -12 -2  17 o 85.520  2.9402 70705.06   4848.76   70705.06   4848.76   0.0000     0.0000    85.520  2.9402 ?       ?      0.000000       2.940211  
1 1 1 -12 -2  18 o 90.891  3.0353 79860.17   5320.35   79860.17   5320.35   0.0000     0.0000    90.891  3.0353 ?       ?      0.000000       3.035266  
1 1 1 -12 -2  19 f 65.391  2.6119 41354.65   3291.81   41354.65   3291.81   0.0000     0.0000    65.391  2.6119 ?       ?      0.000000       2.611939  
1 1 1 -12 -2  20 o 24.979  1.9045 6059.87    911.776   6059.87    911.776   0.0000     0.0000    24.979  1.9045 ?       ?      0.000000       1.904459  
1 1 1 -12 -2  21 o 62.700  3.6155 38086.50   4359.34   38086.50   4359.34   0.0000     0.0000    62.700  3.6155 ?       ?      0.000000       3.615526  
1 1 1 -12 -2  22 o 95.473  3.1099 88109.30   5726.35   79649.06   7972.17   97126.88   8230.57   90.707  4.5657 100.202 4.2630 -9.495125      6.246488  
1 1 1 -12 -2  23 o 96.128  3.1254 89321.20   5794.31   82014.42   8076.17   97072.02   8317.95   92.048  4.5574 100.172 4.3098 -8.123993      6.272488  
1 1 1 -12 -2  24 o 52.735  1.8484 26886.69   1879.51   21421.98   2635.45   32542.85   2681.21   47.011  2.9173 58.004  2.3987 -10.99331      3.776812  
1 1 1 -12 -2  25 o 83.627  2.8296 67607.17   4563.24   61145.92   6196.99   75260.63   6744.52   79.473  4.0510 88.195  3.9700 -8.721970      5.672023  
1 1 1 -12 -2  26 f 27.646  3.5424 7501.04    1847.89   7501.04    1847.89   0.0000     0.0000    27.646  3.5424 ?       ?      0.000000       3.542420  
1 1 1 -12 -2  27 f 64.206  3.7692 39943.10   4653.10   0.0000     0.0000    39943.10   4653.10   ?       ?      64.206  3.7692 0.000000       3.769236  
1 1 1 -12 -2  28 o 32.769  2.2781 10419.09   1432.68   9558.27    1966.40   11393.02   2091.61   31.288  3.3042 34.200  3.2042 -2.911388      4.602647  
1 1 1 -12 -2  29 o 46.209  2.3791 20672.82   2115.92   21601.70   2917.56   19642.17   3073.23   47.188  3.2208 44.960  3.5687 2.227863       4.807216  
1 1 1 -12 -2  30 o 15.729  2.5868 2451.95    758.483   2565.45    1046.07   2326.13    1101.38   15.990  3.4861 15.221  3.7673 0.7688665      5.132755  
1 1 1 -12 -2  31 o 24.046  1.8357 5615.81    846.042   5729.34    1453.96   5557.69    1040.30   24.149  3.1961 23.882  2.2833 0.2665024      3.927922  
1 1 1 -12 -1  1  o 306.255 11.190 906869.62  66069.62  0.0000     0.0000    906869.62  66069.62  ?       ?      306.255 11.190 0.000000       11.18974  
1 1 1 -12 -1  2  o 129.271 3.8123 161502.00  9507.07   157398.09  13414.14  165643.91  13476.11  127.557 5.4580 130.866 5.3435 -3.309250      7.638239  
1 1 1 -12 -1  3  o 22.312  2.2451 4855.86    954.287   5124.90    1348.91   4586.30    1350.22   22.823  3.1438 21.538  3.3555 1.285362       4.598112  
1 1 1 -12 -1  4  o 148.719 4.2313 213737.80  12140.20  217877.00  17149.62  209580.09  17188.11  150.095 5.9281 147.200 6.0593 2.895493       8.476829  
1 1 1 -12 -1  5  o 178.444 4.8902 307701.41  16836.38  317005.09  23794.62  298373.19  23825.88  181.061 6.8171 175.643 7.0383 5.417999       9.798498  
1 1 1 -12 -1  6  o 334.692 12.148 1083086.00 78389.71  1083086.00 78389.71  0.0000     0.0000    334.692 12.148 ?       ?      0.000000       12.14800  
1 1 1 -12 -1  7  o 276.229 10.156 737777.12  54083.83  737777.12  54083.83  0.0000     0.0000    276.229 10.156 ?       ?      0.000000       10.15566  
1 1 1 -12 -1  8  o 128.939 3.8145 160675.50  9488.05   160675.50  9488.05   0.0000     0.0000    128.939 3.8145 ?       ?      0.000000       3.814521  
1 1 1 -12 -1  9  o 39.327  2.3307 14986.80   1762.20   14986.80   1762.20   0.0000     0.0000    39.327  2.3307 ?       ?      0.000000       2.330683  
1 1 1 -12 -1  10 o 194.827 5.2643 366786.81  19788.85  366786.81  19788.85  0.0000     0.0000    194.827 5.2643 ?       ?      0.000000       5.264299  
1 1 1 -12 -1  11 o 59.036  2.5292 33715.84   2876.90   33715.84   2876.90   0.0000     0.0000    59.036  2.5292 ?       ?      0.000000       2.529203  
1 1 1 -12 -1  12 o 69.828  2.6831 47152.59   3611.46   47152.59   3611.46   0.0000     0.0000    69.828  2.6831 ?       ?      0.000000       2.683054  
1 1 1 -12 -1  13 o 158.479 4.7061 242732.00  14387.46  242732.00  14387.46  0.0000     0.0000    158.479 4.7061 ?       ?      0.000000       4.706128  
1 1 1 -12 -1  14 o 144.210 4.1228 200975.50  11470.23  200975.50  11470.23  0.0000     0.0000    144.210 4.1228 ?       ?      0.000000       4.122816  
1 1 1 -12 -1  15 f 201.794 5.7682 393525.00  22456.19  393525.00  22456.19  0.0000     0.0000    201.794 5.7682 ?       ?      0.000000       5.768239  
1 1 1 -12 -1  16 o 58.317  3.5637 32961.52   3994.35   32961.52   3994.35   0.0000     0.0000    58.317  3.5637 ?       ?      0.000000       3.563696  
1 1 1 -12 -1  17 o 30.583  2.2959 9082.14    1346.11   9082.14    1346.11   0.0000     0.0000    30.583  2.2959 ?       ?      0.000000       2.295938  
1 1 1 -12 -1  18 o 77.382  2.7977 57896.26   4174.09   57896.26   4174.09   0.0000     0.0000    77.382  2.7977 ?       ?      0.000000       2.797729  
1 1 1 -12 -1  19 o 37.738  3.2998 13856.61   2380.70   13856.61   2380.70   0.0000     0.0000    37.738  3.2998 ?       ?      0.000000       3.299799  
1 1 1 -12 -1  20 o 113.725 3.4720 125001.80  7616.48   125001.80  7616.48   0.0000     0.0000    113.725 3.4720 ?       ?      0.000000       3.471982  
1 1 1 -12 -1  21 o 114.689 3.4884 127129.80  7717.40   127129.80  7717.40   0.0000     0.0000    114.689 3.4884 ?       ?      0.000000       3.488379  
1 1 1 -12 -1  22 o 119.312 3.6778 137588.09  8464.15   137588.09  8464.15   0.0000     0.0000    119.312 3.6778 ?       ?      0.000000       3.677801  
1 1 1 -12 -1  23 o 82.609  4.0454 66053.44   6434.30   66053.44   6434.30   0.0000     0.0000    82.609  4.0454 ?       ?      0.000000       4.045448  
1 1 1 -12 -1  24 o 80.997  3.9972 63503.16   6233.27   63503.16   6233.27   0.0000     0.0000    80.997  3.9972 ?       ?      0.000000       3.997238  
1 1 1 -12 -1  25 o 23.367  3.1223 5366.16    1373.74   5366.16    1373.74   0.0000     0.0000    23.367  3.1223 ?       ?      0.000000       3.122284  
1 1 1 -12 -1  26 o 75.285  3.9884 54882.66   5778.09   0.0000     0.0000    54882.66   5778.09   ?       ?      75.285  3.9884 0.000000       3.988393  
1 1 1 -12 -1  27 o 39.259  2.3066 14933.95   1741.08   14245.25   2397.24   15702.79   2532.87   38.269  3.2751 40.192  3.2920 -1.922405      4.643677  
1 1 1 -12 -1  28 o 14.120  2.6422 1987.96    694.011   2103.12    953.048   1857.96    1012.62   14.469  3.4580 13.657  3.7333 0.8116360      5.088721  
1 1 1 -12 -1  29 o 36.360  2.2949 12816.45   1603.23   12405.96   2209.32   13273.06   2330.13   35.697  3.2400 36.928  3.3022 -1.230873      4.626215  
1 1 1 -12 -1  30 f 19.433  2.3420 3699.46    861.219   3794.82    1219.06   3604.45    1216.83   19.549  3.3494 19.029  3.4377 0.5206375      4.799651  
1 1 1 -12 0   1  o 189.442 7.2941 347051.41  26635.68  0.0000     0.0000    347051.41  26635.68  ?       ?      189.442 7.2941 0.000000       7.294087  
1 1 1 -12 0   2  o 285.418 7.3938 787144.31  40720.28  777518.88  57555.74  796790.81  57618.66  283.568 10.528 287.069 10.410 -3.501892      14.80609  
1 1 1 -12 0   3  o 181.052 7.0202 316999.00  24499.57  0.0000     0.0000    316999.00  24499.57  ?       ?      181.052 7.0202 0.000000       7.020203  
1 1 1 -12 0   4  o 152.087 4.3070 223529.00  12637.55  232938.70  17847.60  214067.30  17896.89  155.203 5.9657 148.762 6.2434 6.440704       8.635350  
1 1 1 -12 0   5  o 249.074 6.5341 599453.88  31402.89  627896.31  44389.34  570957.50  44431.48  254.842 9.0337 242.980 9.4869 11.86183       13.09997  
1 1 1 -12 0   6  o 145.067 5.8693 203539.70  16409.30  203539.70  16409.30  0.0000     0.0000    145.067 5.8693 ?       ?      0.000000       5.869330  
1 1 1 -12 0   7  o 305.746 7.8789 903251.38  46483.06  889059.62  65716.23  917461.19  65757.72  303.227 11.242 308.045 11.072 -4.818024      15.77827  
1 1 1 -12 0   8  o 306.428 7.8946 907289.88  46679.88  907289.88  46679.88  0.0000     0.0000    306.428 7.8946 ?       ?      0.000000       7.894649  
1 1 1 -12 0   9  o 146.644 4.1876 207816.50  11847.01  207816.50  11847.01  0.0000     0.0000    146.644 4.1876 ?       ?      0.000000       4.187559  
1 1 1 -12 0   10 o 122.316 3.6689 144596.41  8656.74   144596.41  8656.74   0.0000     0.0000    122.316 3.6689 ?       ?      0.000000       3.668868  
1 1 1 -12 0   11 o 41.693  2.2652 16834.70   1817.01   16834.70   1817.01   0.0000     0.0000    41.693  2.2652 ?       ?      0.000000       2.265158  
1 1 1 -12 0   12 o 292.715 7.5647 827905.69  42727.30  827905.69  42727.30  0.0000     0.0000    292.715 7.5647 ?       ?      0.000000       7.564744  
1 1 1 -12 0   13 o 143.093 4.1022 197876.09  11324.34  197876.09  11324.34  0.0000     0.0000    143.093 4.1022 ?       ?      0.000000       4.102165  
1 1 1 -12 0   14 o 251.133 6.5734 609405.31  31852.84  609405.31  31852.84  0.0000     0.0000    251.133 6.5734 ?       ?      0.000000       6.573360  
1 1 1 -12 0   15 o 153.134 4.3138 226613.80  12744.66  226613.80  12744.66  0.0000     0.0000    153.134 4.3138 ?       ?      0.000000       4.313803  
1 1 1 -12 0   16 o 136.811 3.9569 180884.80  10443.51  180884.80  10443.51  0.0000     0.0000    136.811 3.9569 ?       ?      0.000000       3.956887  
1 1 1 -12 0   17 o 60.066  2.5312 34899.64   2929.56   34899.64   2929.56   0.0000     0.0000    60.066  2.5312 ?       ?      0.000000       2.531176  
1 1 1 -12 0   18 f 151.619 4.5114 222172.91  13194.94  222172.91  13194.94  0.0000     0.0000    151.619 4.5114 ?       ?      0.000000       4.511360  
1 1 1 -12 0   19 o 62.509  2.5630 37793.00   3087.47   37793.00   3087.47   0.0000     0.0000    62.509  2.5630 ?       ?      0.000000       2.563028  
1 1 1 -12 0   20 o 51.142  2.4182 25312.25   2381.60   25312.25   2381.60   0.0000     0.0000    51.142  2.4182 ?       ?      0.000000       2.418193  
1 1 1 -12 0   21 o 114.451 3.4788 126600.70  7680.29   126600.70  7680.29   0.0000     0.0000    114.451 3.4788 ?       ?      0.000000       3.478844  
1 1 1 -12 0   22 o 54.825  2.4496 29081.52   2587.07   29081.52   2587.07   0.0000     0.0000    54.825  2.4496 ?       ?      0.000000       2.449638  
1 1 1 -12 0   23 o 48.740  2.3712 22993.27   2225.26   22993.27   2225.26   0.0000     0.0000    48.740  2.3712 ?       ?      0.000000       2.371210  
1 1 1 -12 0   24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 0   25 o 15.500  2.3586 2372.91    683.792   2372.91    683.792   0.0000     0.0000    15.500  2.3586 ?       ?      0.000000       2.358638  
1 1 1 -12 0   26 o 49.385  2.3531 23603.14   2237.78   23603.14   2237.78   0.0000     0.0000    49.385  2.3531 ?       ?      0.000000       2.353130  
1 1 1 -12 0   27 o 70.370  2.6639 47884.98   3613.69   47884.98   3613.69   0.0000     0.0000    70.370  2.6639 ?       ?      0.000000       2.663896  
1 1 1 -12 0   28 o 42.566  2.3065 17547.00   1888.96   17547.00   1888.96   0.0000     0.0000    42.566  2.3065 ?       ?      0.000000       2.306504  
1 1 1 -12 0   29 o 47.076  2.3539 21453.04   2133.21   21453.04   2133.21   0.0000     0.0000    47.076  2.3539 ?       ?      0.000000       2.353859  
1 1 1 -12 0   30 o 10.366  2.8238 1070.92    580.508   1070.92    580.508   0.0000     0.0000    10.366  2.8238 ?       ?      0.000000       2.823800  
1 1 1 -12 1   1  o 80.527  2.7640 62689.25   4292.08   54977.59   5801.44   72014.27   6379.50   75.350  4.0011 86.274  3.8385 -10.92431      5.544686  
1 1 1 -12 1   2  o 117.371 3.5665 133145.00  8074.81   126895.60  11394.63  139449.30  11444.55  114.520 5.1654 120.072 4.9461 -5.551338      7.151598  
1 1 1 -12 1   3  o 142.021 4.0832 194924.00  11187.47  194590.00  15795.63  195260.30  15847.44  141.840 5.7785 142.085 5.7875 -0.2441254     8.178432  
1 1 1 -12 1   4  o 141.396 4.0751 193211.41  11116.17  207642.70  15699.48  178702.00  15741.89  146.537 5.5577 135.906 6.0126 10.63016       8.187785  
1 1 1 -12 1   5  o 356.409 12.896 1228190.00 88617.63  1228190.00 88617.63  0.0000     0.0000    356.409 12.896 ?       ?      0.000000       12.89609  
1 1 1 -12 1   6  o 119.728 5.1125 138670.80  11793.97  138670.80  11793.97  0.0000     0.0000    119.728 5.1125 ?       ?      0.000000       5.112510  
1 1 1 -12 1   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 1   8  o 34.768  3.2333 11773.63   2146.15   11773.63   2146.15   0.0000     0.0000    34.768  3.2333 ?       ?      0.000000       3.233337  
1 1 1 -12 1   9  o 74.715  2.7789 53977.33   4002.71   53977.33   4002.71   0.0000     0.0000    74.715  2.7789 ?       ?      0.000000       2.778922  
1 1 1 -12 1   10 o 66.251  2.6439 42450.00   3375.92   42450.00   3375.92   0.0000     0.0000    66.251  2.6439 ?       ?      0.000000       2.643879  
1 1 1 -12 1   11 o 293.461 7.5879 832130.31  42967.06  832130.31  42967.06  0.0000     0.0000    293.461 7.5879 ?       ?      0.000000       7.587868  
1 1 1 -12 1   12 o 180.868 4.9386 316118.19  17234.02  316118.19  17234.02  0.0000     0.0000    180.868 4.9386 ?       ?      0.000000       4.938563  
1 1 1 -12 1   13 o 151.027 4.2701 220422.09  12441.87  220422.09  12441.87  0.0000     0.0000    151.027 4.2701 ?       ?      0.000000       4.270100  
1 1 1 -12 1   14 f 121.213 3.6360 142000.50  8501.83   142000.50  8501.83   0.0000     0.0000    121.213 3.6360 ?       ?      0.000000       3.636000  
1 1 1 -12 1   15 o 23.341  2.3056 5311.79    1025.71   5311.79    1025.71   0.0000     0.0000    23.341  2.3056 ?       ?      0.000000       2.305605  
1 1 1 -12 1   16 o 111.145 3.4250 119396.70  7342.73   119396.70  7342.73   0.0000     0.0000    111.145 3.4250 ?       ?      0.000000       3.424966  
1 1 1 -12 1   17 o 79.115  4.0098 60594.92   6106.52   60594.92   6106.52   0.0000     0.0000    79.115  4.0098 ?       ?      0.000000       4.009789  
1 1 1 -12 1   18 o 61.387  2.5478 36450.41   3013.86   36450.41   3013.86   0.0000     0.0000    61.387  2.5478 ?       ?      0.000000       2.547776  
1 1 1 -12 1   19 o 187.082 5.0702 338207.41  18301.35  338207.41  18301.35  0.0000     0.0000    187.082 5.0702 ?       ?      0.000000       5.070160  
1 1 1 -12 1   20 o 144.226 4.1114 201018.91  11439.70  201018.91  11439.70  0.0000     0.0000    144.226 4.1114 ?       ?      0.000000       4.111364  
1 1 1 -12 1   21 o 72.143  2.6979 50325.66   3752.09   50325.66   3752.09   0.0000     0.0000    72.143  2.6979 ?       ?      0.000000       2.697851  
1 1 1 -12 1   22 o 69.538  2.6541 46760.20   3557.78   46760.20   3557.78   0.0000     0.0000    69.538  2.6541 ?       ?      0.000000       2.654146  
1 1 1 -12 1   23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 1   24 o 59.885  2.4942 34689.16   2878.24   34689.16   2878.24   0.0000     0.0000    59.885  2.4942 ?       ?      0.000000       2.494184  
1 1 1 -12 1   25 o 33.457  2.2061 10855.88   1417.47   10855.88   1417.47   0.0000     0.0000    33.457  2.2061 ?       ?      0.000000       2.206099  
1 1 1 -12 1   26 o 45.381  1.9225 19921.27   1681.02   19921.27   1681.02   0.0000     0.0000    45.381  1.9225 ?       ?      0.000000       1.922467  
1 1 1 -12 1   27 o 34.504  2.2483 11544.89   1490.03   11544.89   1490.03   0.0000     0.0000    34.504  2.2483 ?       ?      0.000000       2.248342  
1 1 1 -12 1   28 o 60.977  2.5172 35964.34   2957.82   35964.34   2957.82   0.0000     0.0000    60.977  2.5172 ?       ?      0.000000       2.517154  
1 1 1 -12 1   29 o 33.446  2.2534 10850.41   1447.01   10850.41   1447.01   0.0000     0.0000    33.446  2.2534 ?       ?      0.000000       2.253430  
1 1 1 -12 1   30 o 51.585  2.3968 25750.01   2381.18   25750.01   2381.18   0.0000     0.0000    51.585  2.3968 ?       ?      0.000000       2.396795  
1 1 1 -12 2   1  o 94.374  3.1217 86095.65   5681.60   83749.79   8014.32   88465.88   8055.85   93.023  4.4743 95.617  4.3742 -2.593803      6.257217  
1 1 1 -12 2   2  o 205.573 5.5148 408359.59  21874.34  410912.50  30910.43  405798.59  30959.62  206.142 7.7784 204.851 7.8403 1.290955       11.04414  
1 1 1 -12 2   3  o 122.412 3.6722 144823.00  8671.41   151246.80  12239.45  138349.00  12287.13  125.050 5.0787 119.579 5.3341 5.471016       7.365143  
1 1 1 -12 2   4  o 51.516  2.4279 25683.53   2408.72   28010.48   3403.64   23348.89   3409.25   53.758  3.2943 49.040  3.6254 4.718513       4.898574  
1 1 1 -12 2   5  o 199.056 5.3609 382881.59  20589.46  379406.81  29097.95  386365.81  29137.87  198.076 7.6210 199.889 7.5618 -1.813171      10.73592  
1 1 1 -12 2   6  o 184.816 5.0330 330064.41  17947.10  321789.81  25364.76  338360.31  25397.33  182.409 7.2146 187.061 7.0429 -4.651352      10.08231  
1 1 1 -12 2   7  o 172.541 4.7544 287683.91  15827.20  293577.81  22372.09  281778.50  22394.01  174.239 6.6609 170.690 6.8071 3.548340       9.523906  
1 1 1 -12 2   8  o 254.312 6.6457 624928.12  32611.23  574775.12  46103.99  675147.50  46134.51  243.780 9.8130 264.268 9.0530 -20.48842      13.35107  
1 1 1 -12 2   9  o 339.778 8.7248 1115518.00 57203.18  1115518.00 57203.18  0.0000     0.0000    339.778 8.7248 ?       ?      0.000000       8.724784  
1 1 1 -12 2   10 o 235.504 6.2153 535918.62  28242.87  535918.62  28242.87  0.0000     0.0000    235.504 6.2153 ?       ?      0.000000       6.215278  
1 1 1 -12 2   11 o 52.940  2.1148 27105.62   2157.83   27105.62   2157.83   0.0000     0.0000    52.940  2.1148 ?       ?      0.000000       2.114842  
1 1 1 -12 2   12 o 81.549  2.8772 64295.66   4524.13   64295.66   4524.13   0.0000     0.0000    81.549  2.8772 ?       ?      0.000000       2.877171  
1 1 1 -12 2   13 o 218.314 5.8001 460543.50  24432.00  460543.50  24432.00  0.0000     0.0000    218.314 5.8001 ?       ?      0.000000       5.800053  
1 1 1 -12 2   14 o 58.848  2.5164 33500.81   2853.25   33500.81   2853.25   0.0000     0.0000    58.848  2.5164 ?       ?      0.000000       2.516416  
1 1 1 -12 2   15 o 46.306  2.3629 20759.15   2106.11   20759.15   2106.11   0.0000     0.0000    46.306  2.3629 ?       ?      0.000000       2.362918  
1 1 1 -12 2   16 o 207.789 5.5515 417211.00  22257.54  417211.00  22257.54  0.0000     0.0000    207.789 5.5515 ?       ?      0.000000       5.551543  
1 1 1 -12 2   17 o 49.217  2.0224 23429.20   1918.16   23429.20   1918.16   0.0000     0.0000    49.217  2.0224 ?       ?      0.000000       2.022408  
1 1 1 -12 2   18 o 154.651 4.5712 231145.30  13637.54  231145.30  13637.54  0.0000     0.0000    154.651 4.5712 ?       ?      0.000000       4.571202  
1 1 1 -12 2   19 o 52.638  2.4325 26812.21   2466.07   26812.21   2466.07   0.0000     0.0000    52.638  2.4325 ?       ?      0.000000       2.432476  
1 1 1 -12 2   20 o 71.133  2.6869 48928.31   3684.42   48928.31   3684.42   0.0000     0.0000    71.133  2.6869 ?       ?      0.000000       2.686893  
1 1 1 -12 2   21 o 74.745  2.7340 54019.42   3939.93   54019.42   3939.93   0.0000     0.0000    74.745  2.7340 ?       ?      0.000000       2.734049  
1 1 1 -12 2   22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 2   23 o 10.316  2.4928 1069.01    491.047   1069.01    491.047   0.0000     0.0000    10.316  2.4928 ?       ?      0.000000       2.492812  
1 1 1 -12 2   24 o 71.935  2.6775 50035.51   3713.15   50035.51   3713.15   0.0000     0.0000    71.935  2.6775 ?       ?      0.000000       2.677521  
1 1 1 -12 2   25 o 83.359  4.1037 67259.48   6585.98   67259.48   6585.98   0.0000     0.0000    83.359  4.1037 ?       ?      0.000000       4.103710  
1 1 1 -12 2   26 o 74.776  2.7222 54063.56   3924.57   54063.56   3924.57   0.0000     0.0000    74.776  2.7222 ?       ?      0.000000       2.722216  
1 1 1 -12 2   27 o 108.180 3.3530 113112.10  6996.59   113112.10  6996.59   0.0000     0.0000    108.180 3.3530 ?       ?      0.000000       3.353015  
1 1 1 -12 2   28 o 48.942  2.3696 23184.02   2233.02   23184.02   2233.02   0.0000     0.0000    48.942  2.3696 ?       ?      0.000000       2.369573  
1 1 1 -12 2   29 o 31.894  2.2476 9871.28    1375.52   9871.28    1375.52   0.0000     0.0000    31.894  2.2476 ?       ?      0.000000       2.247588  
1 1 1 -12 3   1  f 203.592 5.4705 400530.00  21489.43  411120.81  30365.77  389904.59  30415.59  206.199 7.6387 200.792 7.8589 5.407013       10.95952  
1 1 1 -12 3   2  o 246.739 6.4794 588269.31  30848.21  602245.50  43606.00  574267.62  43645.93  249.575 9.0623 243.692 9.2911 5.882507       12.97883  
1 1 1 -12 3   3  o 160.546 6.3693 249276.41  19708.56  0.0000     0.0000    249276.41  19708.56  ?       ?      160.546 6.3693 0.000000       6.369256  
1 1 1 -12 3   4  o 210.003 5.6126 426147.81  22741.97  424461.31  32139.86  427839.00  32184.20  209.511 7.9579 210.345 7.9371 -0.8339539     11.23946  
1 1 1 -12 3   5  o 64.020  2.6014 39641.04   3209.57   39632.22   4530.85   39649.93   4547.24   63.960  3.6837 63.973  3.6964 -0.1361465E-01 5.218502  
1 1 1 -12 3   6  o 70.255  2.5142 47721.25   3405.74   44016.27   4492.57   52727.52   5222.27   67.427  3.4617 73.804  3.6755 -6.376968      5.049015  
1 1 1 -12 3   7  o 229.675 6.0712 509718.59  26905.24  508023.69  38038.60  511415.41  38060.93  229.211 8.6086 229.977 8.5848 -0.7658386     12.15753  
1 1 1 -12 3   8  f 225.135 5.9628 489768.50  25902.26  485730.69  36623.05  493809.91  36639.62  224.124 8.4766 225.985 8.4101 -1.861389      11.94076  
1 1 1 -12 3   9  o 337.053 8.6366 1097696.00 56171.15  1107889.00 79424.81  1087496.00 79451.20  338.507 12.169 335.369 12.288 3.138245       17.29417  
1 1 1 -12 3   10 o 328.241 8.4293 1041053.00 53389.20  1041053.00 53389.20  0.0000     0.0000    328.241 8.4293 ?       ?      0.000000       8.429267  
1 1 1 -12 3   11 o 224.571 5.9521 487316.81  25791.21  487316.81  25791.21  0.0000     0.0000    224.571 5.9521 ?       ?      0.000000       5.952121  
1 1 1 -12 3   12 o 266.698 6.9464 687280.88  35746.80  687280.88  35746.80  0.0000     0.0000    266.698 6.9464 ?       ?      0.000000       6.946360  
1 1 1 -12 3   13 o 165.185 4.5849 263679.31  14612.02  263679.31  14612.02  0.0000     0.0000    165.185 4.5849 ?       ?      0.000000       4.584900  
1 1 1 -12 3   14 o 198.924 5.3497 382374.09  20532.97  382374.09  20532.97  0.0000     0.0000    198.924 5.3497 ?       ?      0.000000       5.349696  
1 1 1 -12 3   15 o 161.100 4.4901 250801.00  13955.99  250801.00  13955.99  0.0000     0.0000    161.100 4.4901 ?       ?      0.000000       4.490127  
1 1 1 -12 3   16 o 128.815 3.7890 160364.59  9415.69   160364.59  9415.69   0.0000     0.0000    128.815 3.7890 ?       ?      0.000000       3.789031  
1 1 1 -12 3   17 o 232.204 6.1208 521003.31  27423.88  521003.31  27423.88  0.0000     0.0000    232.204 6.1208 ?       ?      0.000000       6.120804  
1 1 1 -12 3   18 o 170.557 4.6979 281105.41  15459.28  281105.41  15459.28  0.0000     0.0000    170.557 4.6979 ?       ?      0.000000       4.697896  
1 1 1 -12 3   19 o 182.960 4.9776 323469.09  17571.16  323469.09  17571.16  0.0000     0.0000    182.960 4.9776 ?       ?      0.000000       4.977582  
1 1 1 -12 3   20 o 19.400  2.2576 3683.48    830.069   3683.48    830.069   0.0000     0.0000    19.400  2.2576 ?       ?      0.000000       2.257648  
1 1 1 -12 3   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 3   22 o 49.358  2.3579 23577.72   2241.05   23577.72   2241.05   0.0000     0.0000    49.358  2.3579 ?       ?      0.000000       2.357886  
1 1 1 -12 3   23 o 69.781  2.6432 47086.32   3555.53   47086.32   3555.53   0.0000     0.0000    69.781  2.6432 ?       ?      0.000000       2.643162  
1 1 1 -12 3   24 o 46.303  1.9040 20737.06   1698.95   20737.06   1698.95   0.0000     0.0000    46.303  1.9040 ?       ?      0.000000       1.904024  
1 1 1 -12 3   25 o 93.037  3.0471 83671.77   5467.55   83671.77   5467.55   0.0000     0.0000    93.037  3.0471 ?       ?      0.000000       3.047140  
1 1 1 -12 3   26 o 54.844  2.4257 29100.84   2562.81   29100.84   2562.81   0.0000     0.0000    54.844  2.4257 ?       ?      0.000000       2.425678  
1 1 1 -12 3   27 o 87.165  2.9462 73448.13   4952.26   73448.13   4952.26   0.0000     0.0000    87.165  2.9462 ?       ?      0.000000       2.946156  
1 1 1 -12 3   28 o 21.196  2.3610 4391.86    950.047   4391.86    950.047   0.0000     0.0000    21.196  2.3610 ?       ?      0.000000       2.360995  
1 1 1 -12 3   29 o 28.435  2.2441 7856.09    1222.35   7856.09    1222.35   0.0000     0.0000    28.435  2.2441 ?       ?      0.000000       2.244110  
1 1 1 -12 4   1  o 265.481 9.8079 681488.19  50198.63  0.0000     0.0000    681488.19  50198.63  ?       ?      265.481 9.8079 0.000000       9.807904  
1 1 1 -12 4   2  o 208.109 5.5739 418496.31  22381.36  423283.31  31636.51  413700.09  31667.56  209.224 7.8436 206.835 7.9427 2.389114       11.16287  
1 1 1 -12 4   3  o 125.154 3.7310 151382.00  9007.72   154640.59  12723.65  148107.80  12754.10  126.442 5.2219 123.732 5.3501 2.709732       7.476079  
1 1 1 -12 4   4  o 226.710 6.0007 496646.19  26249.64  480963.41  37102.43  512363.00  37142.79  223.014 8.6310 230.198 8.3689 -7.184860      12.02216  
1 1 1 -12 4   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 4   6  o 68.654  2.4903 45572.13   3296.30   52822.23   5076.87   40288.29   4334.10   73.876  3.5690 64.499  3.4925 9.376694       4.993561  
1 1 1 -12 4   7  o 194.309 5.6538 364882.81  21193.40  373914.09  32523.95  358218.00  27939.66  196.595 8.5872 192.460 7.5316 4.134384       11.42213  
1 1 1 -12 4   8  o 186.291 5.0649 335353.41  18205.02  328099.91  25742.79  342610.41  25748.79  184.190 7.2512 188.231 7.0960 -4.041016      10.14558  
1 1 1 -12 4   9  o 274.802 10.112 730175.69  53571.75  0.0000     0.0000    730175.69  53571.75  ?       ?      274.802 10.112 0.000000       10.11177  
1 1 1 -12 4   10 o 304.055 7.8424 893287.88  46011.60  893287.88  46011.60  0.0000     0.0000    304.055 7.8424 ?       ?      0.000000       7.842397  
1 1 1 -12 4   11 o 70.636  2.7060 48249.02   3684.48   48249.02   3684.48   0.0000     0.0000    70.636  2.7060 ?       ?      0.000000       2.705978  
1 1 1 -12 4   12 o 127.317 3.7691 156657.80  9257.09   156657.80  9257.09   0.0000     0.0000    127.317 3.7691 ?       ?      0.000000       3.769098  
1 1 1 -12 4   13 o 56.341  2.4831 30710.32   2695.11   30710.32   2695.11   0.0000     0.0000    56.341  2.4831 ?       ?      0.000000       2.483100  
1 1 1 -12 4   14 o 55.633  2.4709 29944.66   2648.07   29944.66   2648.07   0.0000     0.0000    55.633  2.4709 ?       ?      0.000000       2.470886  
1 1 1 -12 4   15 o 252.210 6.5956 614639.12  32097.76  614639.12  32097.76  0.0000     0.0000    252.210 6.5956 ?       ?      0.000000       6.595626  
1 1 1 -12 4   16 o 227.323 6.0079 499333.19  26351.89  499333.19  26351.89  0.0000     0.0000    227.323 6.0079 ?       ?      0.000000       6.007851  
1 1 1 -12 4   17 o 95.284  3.1151 87761.14   5724.49   87761.14   5724.49   0.0000     0.0000    95.284  3.1151 ?       ?      0.000000       3.115098  
1 1 1 -12 4   18 o 145.440 4.1419 204418.91  11621.77  204418.91  11621.77  0.0000     0.0000    145.440 4.1419 ?       ?      0.000000       4.141908  
1 1 1 -12 4   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 4   20 o 88.078  2.9721 74995.19   5048.24   74995.19   5048.24   0.0000     0.0000    88.078  2.9721 ?       ?      0.000000       2.972100  
1 1 1 -12 4   21 o 86.261  2.9346 71934.08   4881.57   71934.08   4881.57   0.0000     0.0000    86.261  2.9346 ?       ?      0.000000       2.934584  
1 1 1 -12 4   22 o 126.385 3.7216 154371.50  9073.68   154371.50  9073.68   0.0000     0.0000    126.385 3.7216 ?       ?      0.000000       3.721614  
1 1 1 -12 4   23 o 47.610  2.3335 21939.66   2138.99   21939.66   2138.99   0.0000     0.0000    47.610  2.3335 ?       ?      0.000000       2.333514  
1 1 1 -12 4   24 o 31.123  2.1973 9399.89    1312.22   9399.89    1312.22   0.0000     0.0000    31.123  2.1973 ?       ?      0.000000       2.197333  
1 1 1 -12 4   25 o 90.016  2.9959 78328.95   5200.76   78328.95   5200.76   0.0000     0.0000    90.016  2.9959 ?       ?      0.000000       2.995861  
1 1 1 -12 4   26 o 43.856  2.3012 18623.39   1942.21   18623.39   1942.21   0.0000     0.0000    43.856  2.3012 ?       ?      0.000000       2.301215  
1 1 1 -12 4   27 o 49.760  2.3616 23962.63   2262.96   23962.63   2262.96   0.0000     0.0000    49.760  2.3616 ?       ?      0.000000       2.361615  
1 1 1 -12 4   28 o 29.827  2.2688 8640.33    1297.06   8640.33    1297.06   0.0000     0.0000    29.827  2.2688 ?       ?      0.000000       2.268751  
1 1 1 -12 4   29 o 60.407  2.5163 35295.59   2929.07   35295.59   2929.07   0.0000     0.0000    60.407  2.5163 ?       ?      0.000000       2.516333  
1 1 1 -12 5   1  f 170.006 4.7039 279294.59  15429.00  287684.59  21790.67  270859.41  21849.25  172.482 6.5537 167.346 6.7747 5.136078       9.425886  
1 1 1 -12 5   2  o 106.255 3.3479 109126.20  6861.35   109359.90  9689.71   108891.20  9717.18   106.316 4.7312 106.087 4.7550 0.2295532      6.707807  
1 1 1 -12 5   3  o 172.407 4.7596 287236.31  15832.14  299955.81  22378.83  274491.41  22401.25  176.127 6.5910 168.461 6.9002 7.665115       9.542212  
1 1 1 -12 5   4  o 326.448 11.870 1030391.00 74709.09  1030391.00 74709.09  0.0000     0.0000    326.448 11.870 ?       ?      0.000000       11.87006  
1 1 1 -12 5   5  o 189.463 5.1451 346870.69  18807.96  386984.91  26586.34  306683.09  26610.64  200.074 6.8911 178.046 7.7578 22.02716       10.37641  
1 1 1 -12 5   6  f 264.467 6.8965 675828.88  35193.34  698200.69  49760.39  653438.19  49781.41  268.728 9.6037 259.947 9.9346 8.780731       13.81769  
1 1 1 -12 5   7  o 113.125 3.5390 123691.80  7722.10   119038.30  11114.88  128033.80  10736.37  110.909 5.2038 115.048 4.8431 -4.138916      7.108807  
1 1 1 -12 5   8  o 36.491  2.2762 12907.94   1596.09   14617.45   2267.23   11228.28   2247.34   38.788  3.0512 33.922  3.4798 4.865723       4.628053  
1 1 1 -12 5   9  o 275.476 7.1546 733263.12  38030.20  803287.38  53785.22  663251.38  53780.42  288.264 9.6752 261.866 10.657 26.39801       14.39354  
1 1 1 -12 5   10 o 99.350  3.2136 95409.34   6157.67   95409.34   6157.67   0.0000     0.0000    99.350  3.2136 ?       ?      0.000000       3.213585  
1 1 1 -12 5   11 o 167.865 4.6619 272304.09  15098.32  272304.09  15098.32  0.0000     0.0000    167.865 4.6619 ?       ?      0.000000       4.661865  
1 1 1 -12 5   12 o 95.822  3.1427 88755.51   5807.81   88755.51   5807.81   0.0000     0.0000    95.822  3.1427 ?       ?      0.000000       3.142725  
1 1 1 -12 5   13 o 34.000  2.2650 11211.65   1478.70   11211.65   1478.70   0.0000     0.0000    34.000  2.2650 ?       ?      0.000000       2.264954  
1 1 1 -12 5   14 o 69.297  2.6708 46437.73   3567.57   46437.73   3567.57   0.0000     0.0000    69.297  2.6708 ?       ?      0.000000       2.670814  
1 1 1 -12 5   15 o 98.174  3.1753 93164.18   6012.27   93164.18   6012.27   0.0000     0.0000    98.174  3.1753 ?       ?      0.000000       3.175286  
1 1 1 -12 5   16 o 151.182 4.2700 220874.50  12454.24  220874.50  12454.24  0.0000     0.0000    151.182 4.2700 ?       ?      0.000000       4.269951  
1 1 1 -12 5   17 o 142.219 4.0733 195464.91  11176.10  195464.91  11176.10  0.0000     0.0000    142.219 4.0733 ?       ?      0.000000       4.073350  
1 1 1 -12 5   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 5   19 o 65.726  2.5985 41778.40   3291.80   41778.40   3291.80   0.0000     0.0000    65.726  2.5985 ?       ?      0.000000       2.598509  
1 1 1 -12 5   20 o 157.329 4.3988 239198.80  13351.97  239198.80  13351.97  0.0000     0.0000    157.329 4.3988 ?       ?      0.000000       4.398780  
1 1 1 -12 5   21 o 66.133  2.5958 42296.43   3308.82   42296.43   3308.82   0.0000     0.0000    66.133  2.5958 ?       ?      0.000000       2.595791  
1 1 1 -12 5   22 o 133.006 3.8655 170965.50  9918.54   170965.50  9918.54   0.0000     0.0000    133.006 3.8655 ?       ?      0.000000       3.865520  
1 1 1 -12 5   23 o 41.114  2.2692 16371.94   1794.77   16371.94   1794.77   0.0000     0.0000    41.114  2.2692 ?       ?      0.000000       2.269219  
1 1 1 -12 5   24 o 101.314 3.2192 99215.27   6290.69   99215.27   6290.69   0.0000     0.0000    101.314 3.2192 ?       ?      0.000000       3.219215  
1 1 1 -12 5   25 o 121.686 3.6257 143109.41  8511.02   143109.41  8511.02   0.0000     0.0000    121.686 3.6257 ?       ?      0.000000       3.625725  
1 1 1 -12 5   26 o 57.084  2.4622 31523.09   2707.92   31523.09   2707.92   0.0000     0.0000    57.084  2.4622 ?       ?      0.000000       2.462166  
1 1 1 -12 5   27 o 37.988  2.2548 13983.39   1646.70   13983.39   1646.70   0.0000     0.0000    37.988  2.2548 ?       ?      0.000000       2.254765  
1 1 1 -12 5   28 o 8.7263  2.7187 728.618    507.322   728.618    507.322   0.0000     0.0000    8.7263  2.7187 ?       ?      0.000000       2.718748  
1 1 1 -12 6   1  o 206.343 7.8259 411720.69  31128.98  411720.69  31128.98  0.0000     0.0000    206.343 7.8259 ?       ?      0.000000       7.825890  
1 1 1 -12 6   2  o 47.824  3.3823 22195.16   3103.69   22195.16   3103.69   0.0000     0.0000    47.824  3.3823 ?       ?      0.000000       3.382310  
1 1 1 -12 6   3  o 98.214  3.1939 93240.11   6049.83   93185.47   8549.49   93294.91   8562.03   98.133  4.5234 98.190  4.5274 -0.5754852E-01 6.399900  
1 1 1 -12 6   4  o 276.536 7.1870 738920.31  38349.71  771961.62  54225.91  705857.69  54243.47  282.572 9.9524 270.169 10.416 12.40237       14.40626  
1 1 1 -12 6   5  o 202.650 5.4452 396832.69  21291.11  411930.59  30101.90  381718.09  30118.46  206.405 7.5645 198.670 7.8656 7.735611       10.91277  
1 1 1 -12 6   6  o 177.171 4.8617 303327.91  16618.97  315937.31  23494.73  290701.31  23510.82  180.758 6.7422 173.367 7.0368 7.391586       9.745477  
1 1 1 -12 6   7  o 115.391 3.5271 128691.30  7850.70   128274.80  11097.11  129108.60  11108.03  115.149 5.0021 115.524 4.9907 -0.3748322     7.066001  
1 1 1 -12 6   8  o 38.102  2.2859 14068.81   1674.27   10726.67   2373.49   17378.98   2362.11   33.115  3.7789 42.324  2.9075 -9.209389      4.768024  
1 1 1 -12 6   9  o 40.065  2.3004 15550.99   1772.40   12930.10   2516.17   18132.18   2497.04   36.413  3.6262 43.229  3.0098 -6.815838      4.712613  
1 1 1 -12 6   10 o 222.735 8.3689 479723.50  35934.80  479723.50  35934.80  0.0000     0.0000    222.735 8.3689 ?       ?      0.000000       8.368918  
1 1 1 -12 6   11 o 113.461 3.4924 124423.80  7643.38   124423.80  7643.38   0.0000     0.0000    113.461 3.4924 ?       ?      0.000000       3.492424  
1 1 1 -12 6   12 o 107.580 3.3727 111864.20  6998.39   111864.20  6998.39   0.0000     0.0000    107.580 3.3727 ?       ?      0.000000       3.372663  
1 1 1 -12 6   13 o 75.960  2.7839 55790.08   4076.96   55790.08   4076.96   0.0000     0.0000    75.960  2.7839 ?       ?      0.000000       2.783911  
1 1 1 -12 6   14 o 63.682  2.5875 39223.89   3175.57   39223.89   3175.57   0.0000     0.0000    63.682  2.5875 ?       ?      0.000000       2.587500  
1 1 1 -12 6   15 o 95.628  3.1299 88396.34   5772.52   88396.34   5772.52   0.0000     0.0000    95.628  3.1299 ?       ?      0.000000       3.129943  
1 1 1 -12 6   16 o 63.407  2.5721 38885.84   3143.11   38885.84   3143.11   0.0000     0.0000    63.407  2.5721 ?       ?      0.000000       2.572132  
1 1 1 -12 6   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 6   18 o 23.897  2.2342 5562.36    1019.12   5562.36    1019.12   0.0000     0.0000    23.897  2.2342 ?       ?      0.000000       2.234195  
1 1 1 -12 6   19 o 195.246 5.2598 368366.00  19814.62  368366.00  19814.62  0.0000     0.0000    195.246 5.2598 ?       ?      0.000000       5.259804  
1 1 1 -12 6   20 o 128.191 3.7671 158813.80  9315.91   158813.80  9315.91   0.0000     0.0000    128.191 3.7671 ?       ?      0.000000       3.767127  
1 1 1 -12 6   21 o 65.259  2.5852 41187.13   3251.65   41187.13   3251.65   0.0000     0.0000    65.259  2.5852 ?       ?      0.000000       2.585197  
1 1 1 -12 6   22 o 44.833  2.3081 19460.19   1991.67   19460.19   1991.67   0.0000     0.0000    44.833  2.3081 ?       ?      0.000000       2.308091  
1 1 1 -12 6   23 o 46.689  2.3288 21100.95   2093.17   21100.95   2093.17   0.0000     0.0000    46.689  2.3288 ?       ?      0.000000       2.328826  
1 1 1 -12 6   24 o 81.838  2.8548 64749.83   4505.06   64749.83   4505.06   0.0000     0.0000    81.838  2.8548 ?       ?      0.000000       2.854832  
1 1 1 -12 6   25 o 69.524  2.6432 46740.54   3542.44   46740.54   3542.44   0.0000     0.0000    69.524  2.6432 ?       ?      0.000000       2.643209  
1 1 1 -12 6   26 o 29.162  2.1896 8257.76    1224.13   8257.76    1224.13   0.0000     0.0000    29.162  2.1896 ?       ?      0.000000       2.189630  
1 1 1 -12 6   27 o 20.168  3.1461 4021.61    1185.38   4021.61    1185.38   0.0000     0.0000    20.168  3.1461 ?       ?      0.000000       3.146109  
1 1 1 -12 6   28 o 29.959  2.2338 8714.92    1283.11   8714.92    1283.11   0.0000     0.0000    29.959  2.2338 ?       ?      0.000000       2.233803  
1 1 1 -12 7   1  o 296.888 7.6734 851675.88  43958.59  862959.81  62147.82  840378.31  62185.86  298.753 10.789 294.808 10.942 3.945465       15.36646  
1 1 1 -12 7   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 7   3  o 169.598 4.6940 277955.50  15359.41  276041.00  21709.92  279874.00  21733.06  168.946 6.6670 170.119 6.6278 -1.172272      9.400928  
1 1 1 -12 7   4  o 212.604 5.6789 436768.81  23295.89  459916.81  32942.58  413613.09  32948.15  218.102 7.8338 206.800 8.2666 11.30205       11.38883  
1 1 1 -12 7   5  o 142.429 4.0968 196044.20  11257.07  200611.41  15918.83  191475.80  15920.97  144.024 5.7348 140.695 5.8724 3.328568       8.208102  
1 1 1 -12 7   6  o 316.417 11.528 968047.12  70327.44  968047.12  70327.44  0.0000     0.0000    316.417 11.528 ?       ?      0.000000       11.52819  
1 1 1 -12 7   7  o 149.081 4.2380 214779.09  12189.04  223913.41  17232.32  205633.00  17243.51  152.166 5.8751 145.801 6.1377 6.364166       8.496357  
1 1 1 -12 7   8  o 126.530 3.7554 154728.00  9166.43   152142.59  12965.56  157311.70  12961.01  125.409 5.3658 127.529 5.2740 -2.120277      7.523768  
1 1 1 -12 7   9  o 181.828 4.9667 319480.00  17424.16  311689.09  24656.94  327251.41  24626.04  179.523 7.1261 183.964 6.9441 -4.440948      9.949965  
1 1 1 -12 7   10 o 204.502 5.4843 404117.09  21640.02  411666.91  30616.96  396580.50  30590.28  206.334 7.6970 202.507 7.8367 3.826782       10.98445  
1 1 1 -12 7   11 o 133.092 3.9037 171190.00  10022.73  171190.00  10022.73  0.0000     0.0000    133.092 3.9037 ?       ?      0.000000       3.903673  
1 1 1 -12 7   12 o 91.653  3.0715 81204.93   5429.00   81204.93   5429.00   0.0000     0.0000    91.653  3.0715 ?       ?      0.000000       3.071544  
1 1 1 -12 7   13 o 181.112 4.9481 316968.69  17290.63  316968.69  17290.63  0.0000     0.0000    181.112 4.9481 ?       ?      0.000000       4.948140  
1 1 1 -12 7   14 o 198.214 5.3373 379649.50  20412.24  379649.50  20412.24  0.0000     0.0000    198.214 5.3373 ?       ?      0.000000       5.337306  
1 1 1 -12 7   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 7   16 o 101.807 3.2451 100184.30  6372.01   100184.30  6372.01   0.0000     0.0000    101.807 3.2451 ?       ?      0.000000       3.245056  
1 1 1 -12 7   17 o 106.832 3.3386 110313.40  6879.54   110313.40  6879.54   0.0000     0.0000    106.832 3.3386 ?       ?      0.000000       3.338573  
1 1 1 -12 7   18 o 115.254 3.5035 128383.90  7789.02   128383.90  7789.02   0.0000     0.0000    115.254 3.5035 ?       ?      0.000000       3.503505  
1 1 1 -12 7   19 o 54.458  2.4384 28693.75   2557.98   28693.75   2557.98   0.0000     0.0000    54.458  2.4384 ?       ?      0.000000       2.438439  
1 1 1 -12 7   20 o 42.591  2.2967 17567.02   1882.13   17567.02   1882.13   0.0000     0.0000    42.591  2.2967 ?       ?      0.000000       2.296740  
1 1 1 -12 7   21 o 49.653  2.3668 23860.73   2263.05   23860.73   2263.05   0.0000     0.0000    49.653  2.3668 ?       ?      0.000000       2.366828  
1 1 1 -12 7   22 o 74.963  2.7352 54333.88   3953.15   54333.88   3953.15   0.0000     0.0000    74.963  2.7352 ?       ?      0.000000       2.735243  
1 1 1 -12 7   23 o 154.323 4.3274 230146.70  12884.38  230146.70  12884.38  0.0000     0.0000    154.323 4.3274 ?       ?      0.000000       4.327438  
1 1 1 -12 7   24 f 77.416  2.7795 57945.77   4148.86   57945.77   4148.86   0.0000     0.0000    77.416  2.7795 ?       ?      0.000000       2.779545  
1 1 1 -12 7   25 o 76.160  2.7551 56082.25   4045.55   56082.25   4045.55   0.0000     0.0000    76.160  2.7551 ?       ?      0.000000       2.755086  
1 1 1 -12 7   26 o 24.709  2.1875 5941.77    1033.07   5941.77    1033.07   0.0000     0.0000    24.709  2.1875 ?       ?      0.000000       2.187469  
1 1 1 -12 7   27 o 24.961  2.2786 6066.29    1086.30   6066.29    1086.30   0.0000     0.0000    24.961  2.2786 ?       ?      0.000000       2.278610  
1 1 1 -12 8   1  o 57.144  2.5100 31591.87   2763.18   31144.10   3907.48   32039.75   3907.97   56.679  3.5883 57.494  3.5368 -0.8156357     5.038271  
1 1 1 -12 8   2  o 150.496 4.2722 218875.80  12404.07  222538.30  17523.61  215197.91  17560.46  151.692 5.9936 149.161 6.1090 2.531403       8.558210  
1 1 1 -12 8   3  o 197.382 5.3229 376471.81  20271.54  365754.50  28649.94  387216.59  28686.67  194.473 7.6433 200.114 7.4358 -5.640793      10.66356  
1 1 1 -12 8   4  o 139.249 5.7065 187547.50  15313.40  187547.50  15313.40  0.0000     0.0000    139.249 5.7065 ?       ?      0.000000       5.706524  
1 1 1 -12 8   5  o 183.762 5.0156 326312.31  17782.92  343484.00  25151.38  309147.41  25146.30  188.478 6.9216 178.781 7.2986 9.697052       10.05874  
1 1 1 -12 8   6  o 59.365  2.5354 34091.41   2900.08   38116.92   4106.85   30087.45   4095.84   62.737  3.4024 55.689  3.8318 7.047932       5.124348  
1 1 1 -12 8   7  o 111.762 3.5105 120729.80  7567.52   122008.30  10876.64  119530.20  10535.69  112.295 5.0281 111.151 4.9204 1.143738       7.035071  
1 1 1 -12 8   8  o 164.098 4.5685 260222.41  14463.83  256875.00  20453.90  263570.59  20455.99  162.973 6.5119 165.090 6.4284 -2.116928      9.150349  
1 1 1 -12 8   9  o 103.884 3.2928 104311.00  6597.80   118013.00  9345.09   90693.21   9316.36   110.464 4.3893 96.785  5.0013 13.67932       6.654261  
1 1 1 -12 8   10 o 116.017 3.5351 130090.90  7911.37   139404.80  11206.04  120835.60  11170.78  120.057 4.8432 111.745 5.1905 8.311172       7.099147  
1 1 1 -12 8   11 o 64.160  2.6158 39815.20   3234.38   39815.20   3234.38   0.0000     0.0000    64.160  2.6158 ?       ?      0.000000       2.615823  
1 1 1 -12 8   12 o 92.062  3.0822 81931.08   5472.21   81931.08   5472.21   0.0000     0.0000    92.062  3.0822 ?       ?      0.000000       3.082228  
1 1 1 -12 8   13 o 32.048  2.2437 9965.93    1379.89   9965.93    1379.89   0.0000     0.0000    32.048  2.2437 ?       ?      0.000000       2.243734  
1 1 1 -12 8   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 8   15 o 139.150 4.0174 187123.50  10784.50  187123.50  10784.50  0.0000     0.0000    139.150 4.0174 ?       ?      0.000000       4.017370  
1 1 1 -12 8   16 o 70.387  2.6866 47908.65   3645.23   47908.65   3645.23   0.0000     0.0000    70.387  2.6866 ?       ?      0.000000       2.686593  
1 1 1 -12 8   17 o 73.479  2.7308 52206.39   3868.34   52206.39   3868.34   0.0000     0.0000    73.479  2.7308 ?       ?      0.000000       2.730794  
1 1 1 -12 8   18 o 67.219  2.6314 43697.27   3409.31   43697.27   3409.31   0.0000     0.0000    67.219  2.6314 ?       ?      0.000000       2.631369  
1 1 1 -12 8   19 o 115.007 3.5011 127836.30  7766.96   127836.30  7766.96   0.0000     0.0000    115.007 3.5011 ?       ?      0.000000       3.501076  
1 1 1 -12 8   20 o 93.427  3.0758 84374.77   5542.01   84374.77   5542.01   0.0000     0.0000    93.427  3.0758 ?       ?      0.000000       3.075806  
1 1 1 -12 8   21 o 52.602  2.4122 26774.19   2443.96   26774.19   2443.96   0.0000     0.0000    52.602  2.4122 ?       ?      0.000000       2.412232  
1 1 1 -12 8   22 f 37.152  2.2371 13376.24   1597.63   13376.24   1597.63   0.0000     0.0000    37.152  2.2371 ?       ?      0.000000       2.237081  
1 1 1 -12 8   23 o 52.573  2.4079 26744.06   2438.24   26744.06   2438.24   0.0000     0.0000    52.573  2.4079 ?       ?      0.000000       2.407924  
1 1 1 -12 8   24 o 40.127  2.2713 15597.90   1752.93   15597.90   1752.93   0.0000     0.0000    40.127  2.2713 ?       ?      0.000000       2.271294  
1 1 1 -12 8   25 f 62.921  2.5503 38291.75   3092.50   38291.75   3092.50   0.0000     0.0000    62.921  2.5503 ?       ?      0.000000       2.550261  
1 1 1 -12 8   26 o 68.920  2.6513 45934.23   3522.31   45934.23   3522.31   0.0000     0.0000    68.920  2.6513 ?       ?      0.000000       2.651315  
1 1 1 -12 9   1  o 46.232  2.3790 20693.90   2116.93   20986.80   3003.85   20404.88   2983.84   46.498  3.3679 45.844  3.3944 0.6545601      4.781707  
1 1 1 -12 9   2  o 146.254 4.1834 206713.09  11803.66  212858.50  16688.44  200561.09  16697.37  148.358 5.8361 143.994 6.0177 4.363556       8.382916  
1 1 1 -12 9   3  o 94.276  3.1186 85916.72   5670.06   88557.84   8005.41   83258.02   8032.00   95.668  4.3443 92.748  4.4977 2.920219       6.253176  
1 1 1 -12 9   4  o 222.116 8.3520 477060.81  35762.39  477060.81  35762.39  0.0000     0.0000    222.116 8.3520 ?       ?      0.000000       8.352009  
1 1 1 -12 9   5  o 135.126 3.9428 176460.30  10278.08  185215.30  14534.58  167703.41  14536.21  138.389 5.4490 131.662 5.7306 6.727295       7.907736  
1 1 1 -12 9   6  o 226.121 5.9914 494065.91  26140.38  521185.00  36979.98  466981.69  36956.20  232.178 8.2605 219.739 8.7260 12.43881       12.01579  
1 1 1 -12 9   7  o 84.913  2.9493 69706.69   4829.07   63497.32   6837.87   75885.14   6820.84   80.973  4.3891 88.560  3.9985 -7.586639      5.937345  
1 1 1 -12 9   8  o 125.472 3.7354 152152.91  9041.39   154413.80  12789.80  149894.30  12783.12  126.348 5.2531 124.479 5.3299 1.869270       7.483493  
1 1 1 -12 9   9  o 77.850  2.8183 58598.50   4230.24   57272.69   5993.72   59914.39   5971.28   76.908  4.0497 78.672  3.9428 -1.763947      5.652075  
1 1 1 -12 9   10 o 35.884  2.2634 12483.34   1560.55   12218.77   2219.59   12741.95   2194.51   35.421  3.2821 36.187  3.1722 -0.7665443     4.564559  
1 1 1 -12 9   11 o 72.626  2.7480 51003.69   3847.25   51003.69   3847.25   0.0000     0.0000    72.626  2.7480 ?       ?      0.000000       2.747988  
1 1 1 -12 9   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 9   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 9   14 o 61.143  2.5524 36161.16   3007.27   36161.16   3007.27   0.0000     0.0000    61.143  2.5524 ?       ?      0.000000       2.552441  
1 1 1 -12 9   15 o 77.089  2.8036 57458.66   4166.85   57458.66   4166.85   0.0000     0.0000    77.089  2.8036 ?       ?      0.000000       2.803571  
1 1 1 -12 9   16 o 80.551  2.8574 62731.74   4438.00   62731.74   4438.00   0.0000     0.0000    80.551  2.8574 ?       ?      0.000000       2.857425  
1 1 1 -12 9   17 o 56.038  2.4720 30381.33   2668.61   30381.33   2668.61   0.0000     0.0000    56.038  2.4720 ?       ?      0.000000       2.471971  
1 1 1 -12 9   18 o 98.466  3.1809 93718.84   6040.88   93718.84   6040.88   0.0000     0.0000    98.466  3.1809 ?       ?      0.000000       3.180927  
1 1 1 -12 9   19 o 22.376  2.1990 4881.28    937.962   4881.28    937.962   0.0000     0.0000    22.376  2.1990 ?       ?      0.000000       2.198952  
1 1 1 -12 9   20 o 30.466  2.2121 9009.99    1292.68   9009.99    1292.68   0.0000     0.0000    30.466  2.2121 ?       ?      0.000000       2.212123  
1 1 1 -12 9   21 o 60.739  2.5210 35685.08   2950.76   35685.08   2950.76   0.0000     0.0000    60.739  2.5210 ?       ?      0.000000       2.521040  
1 1 1 -12 9   22 o 19.718  2.2003 3800.96    823.592   3800.96    823.592   0.0000     0.0000    19.718  2.2003 ?       ?      0.000000       2.200281  
1 1 1 -12 9   23 o 66.383  2.6056 42616.49   3333.88   42616.49   3333.88   0.0000     0.0000    66.383  2.6056 ?       ?      0.000000       2.605612  
1 1 1 -12 9   24 o 34.718  2.2191 11686.28   1480.06   11686.28   1480.06   0.0000     0.0000    34.718  2.2191 ?       ?      0.000000       2.219098  
1 1 1 -12 9   25 o 109.038 3.3781 114913.80  7104.90   114913.80  7104.90   0.0000     0.0000    109.038 3.3781 ?       ?      0.000000       3.378116  
1 1 1 -12 9   26 o 46.710  2.3549 21121.04   2117.43   21121.04   2117.43   0.0000     0.0000    46.710  2.3549 ?       ?      0.000000       2.354921  
1 1 1 -12 10  1  o 70.699  2.7180 48335.18   3704.04   49170.58   5254.54   47510.02   5222.22   71.257  3.8325 70.037  3.8761 1.219490       5.450874  
1 1 1 -12 10  2  o 70.078  2.7105 47490.54   3661.37   46821.34   5187.17   48155.00   5168.80   69.526  3.8786 70.516  3.8097 -0.9900360     5.436668  
1 1 1 -12 10  3  o 128.188 3.7991 158808.09  9394.52   169147.00  13284.21  148464.00  13287.50  132.250 5.2115 123.872 5.5687 8.378166       7.626921  
1 1 1 -12 10  4  o 148.360 4.2262 212707.70  12096.40  217209.41  17094.71  208193.20  17119.10  149.865 5.9181 146.711 6.0551 3.153900       8.466923  
1 1 1 -12 10  5  o 51.269  2.4290 25437.54   2398.14   24898.74   3387.68   25978.77   3395.29   50.660  3.4839 51.757  3.4160 -1.096672      4.879166  
1 1 1 -12 10  6  o 126.995 3.7698 155867.91  9235.27   167998.41  13068.41  143766.20  13052.89  131.802 5.1441 121.893 5.5596 9.909454       7.574340  
1 1 1 -12 10  7  o 110.138 3.4282 117245.40  7282.91   112890.90  10315.32  121573.40  10283.93  108.012 4.9584 112.106 4.7609 -4.093681      6.874009  
1 1 1 -12 10  8  o 153.682 4.3401 228241.20  12868.09  247366.80  18212.55  209175.59  18183.94  159.947 5.9063 147.042 6.4189 12.90427       8.722775  
1 1 1 -12 10  9  f 104.591 3.3266 105736.70  6710.73   91335.28   9546.44   119804.90  9435.34   97.122  5.1077 111.301 4.3983 -14.17839      6.740417  
1 1 1 -12 10  10 o 185.081 7.1447 331261.81  25489.26  331261.81  25489.26  0.0000     0.0000    185.081 7.1447 ?       ?      0.000000       7.144659  
1 1 1 -12 10  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 10  12 o 131.471 3.8682 167046.00  9810.51   167046.00  9810.51   0.0000     0.0000    131.471 3.8682 ?       ?      0.000000       3.868158  
1 1 1 -12 10  13 o 40.955  2.3177 16247.83   1825.62   16247.83   1825.62   0.0000     0.0000    40.955  2.3177 ?       ?      0.000000       2.317677  
1 1 1 -12 10  14 o 134.001 3.9123 173533.59  10113.66  173533.59  10113.66  0.0000     0.0000    134.001 3.9123 ?       ?      0.000000       3.912345  
1 1 1 -12 10  15 o 105.390 3.3261 107357.20  6761.20   107357.20  6761.20   0.0000     0.0000    105.390 3.3261 ?       ?      0.000000       3.326127  
1 1 1 -12 10  16 o 196.742 5.3066 374034.91  20144.03  374034.91  20144.03  0.0000     0.0000    196.742 5.3066 ?       ?      0.000000       5.306586  
1 1 1 -12 10  17 o 59.039  2.5141 33718.33   2859.93   33718.33   2859.93   0.0000     0.0000    59.039  2.5141 ?       ?      0.000000       2.514095  
1 1 1 -12 10  18 o 53.000  2.4303 27180.58   2480.92   27180.58   2480.92   0.0000     0.0000    53.000  2.4303 ?       ?      0.000000       2.430341  
1 1 1 -12 10  19 o 44.813  2.3281 19444.08   2007.93   19444.08   2007.93   0.0000     0.0000    44.813  2.3281 ?       ?      0.000000       2.328105  
1 1 1 -12 10  20 o 29.315  2.1944 8344.38    1233.27   8344.38    1233.27   0.0000     0.0000    29.315  2.1944 ?       ?      0.000000       2.194366  
1 1 1 -12 10  21 o 72.585  2.7064 50943.95   3787.05   50943.95   3787.05   0.0000     0.0000    72.585  2.7064 ?       ?      0.000000       2.706372  
1 1 1 -12 10  22 o 52.602  2.4107 26774.53   2442.46   26774.53   2442.46   0.0000     0.0000    52.602  2.4107 ?       ?      0.000000       2.410733  
1 1 1 -12 10  23 o 59.585  2.5063 34342.90   2877.62   34342.90   2877.62   0.0000     0.0000    59.585  2.5063 ?       ?      0.000000       2.506338  
1 1 1 -12 10  24 o 48.511  2.3698 22778.43   2213.41   22778.43   2213.41   0.0000     0.0000    48.511  2.3698 ?       ?      0.000000       2.369756  
1 1 1 -12 10  25 o 69.912  2.6686 47264.53   3596.43   47264.53   3596.43   0.0000     0.0000    69.912  2.6686 ?       ?      0.000000       2.668632  
1 1 1 -12 11  1  o 54.929  2.4846 29194.18   2628.80   28448.45   3725.44   29933.72   3709.97   54.160  3.5819 55.569  3.4744 -1.408699      4.990160  
1 1 1 -12 11  2  o 166.080 4.6248 266546.31  14818.93  268069.81  20976.88  265028.69  20937.44  166.490 6.5368 165.541 6.5622 0.9495239      9.262422  
1 1 1 -12 11  3  o 114.575 5.0024 127001.50  11042.14  127001.50  11042.14  0.0000     0.0000    114.575 5.0024 ?       ?      0.000000       5.002424  
1 1 1 -12 11  4  o 271.921 7.0777 714464.00  37135.81  742970.00  52521.33  685965.31  52514.60  277.213 9.8261 266.337 10.229 10.87592       14.18384  
1 1 1 -12 11  5  o 194.005 5.2494 363698.19  19649.44  363758.31  27778.64  363637.91  27798.38  193.949 7.4301 193.917 7.4367 0.3237915E-01  10.51244  
1 1 1 -12 11  6  o 226.480 6.0012 495638.91  26225.15  489487.31  37085.47  501792.19  37090.45  224.987 8.5508 227.805 8.4454 -2.818298      12.01839  
1 1 1 -12 11  7  f 207.093 5.5488 414420.41  22171.83  427669.00  31369.95  401195.69  31341.47  210.310 7.7369 203.678 7.9834 6.631851       11.11725  
1 1 1 -12 11  8  o 91.816  3.0787 81493.98   5451.36   77247.23   7723.22   85710.41   7695.61   89.329  4.4913 94.119  4.2448 -4.789452      6.179805  
1 1 1 -12 11  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 11  10 f 15.304  3.3182 2349.70    952.386   0.0000     0.0000    2349.70    952.386   ?       ?      15.304  3.3182 0.000000       3.318177  
1 1 1 -12 11  11 o 95.845  3.1575 88798.73   5836.45   88798.73   5836.45   0.0000     0.0000    95.845  3.1575 ?       ?      0.000000       3.157506  
1 1 1 -12 11  12 o 95.524  3.1513 88205.44   5805.37   88205.44   5805.37   0.0000     0.0000    95.524  3.1513 ?       ?      0.000000       3.151254  
1 1 1 -12 11  13 o 37.818  2.2948 13860.74   1668.08   13860.74   1668.08   0.0000     0.0000    37.818  2.2948 ?       ?      0.000000       2.294773  
1 1 1 -12 11  14 o 71.614  2.7173 49593.61   3751.34   49593.61   3751.34   0.0000     0.0000    71.614  2.7173 ?       ?      0.000000       2.717343  
1 1 1 -12 11  15 o 117.819 3.5763 134161.59  8127.81   134161.59  8127.81   0.0000     0.0000    117.819 3.5763 ?       ?      0.000000       3.576290  
1 1 1 -12 11  16 o 107.158 3.3584 110987.10  6941.48   110987.10  6941.48   0.0000     0.0000    107.158 3.3584 ?       ?      0.000000       3.358425  
1 1 1 -12 11  17 o 71.049  2.6992 48813.66   3696.81   48813.66   3696.81   0.0000     0.0000    71.049  2.6992 ?       ?      0.000000       2.699174  
1 1 1 -12 11  18 o 18.266  2.2357 3269.79    772.213   3269.79    772.213   0.0000     0.0000    18.266  2.2357 ?       ?      0.000000       2.235696  
1 1 1 -12 11  19 o 31.493  2.2151 9624.39    1338.63   9624.39    1338.63   0.0000     0.0000    31.493  2.2151 ?       ?      0.000000       2.215107  
1 1 1 -12 11  20 o 17.255  2.2723 2924.59    738.797   2924.59    738.797   0.0000     0.0000    17.255  2.2723 ?       ?      0.000000       2.272286  
1 1 1 -12 11  21 o 73.510  2.7253 52250.57   3862.21   52250.57   3862.21   0.0000     0.0000    73.510  2.7253 ?       ?      0.000000       2.725283  
1 1 1 -12 11  22 o 82.873  2.8868 66397.17   4613.12   66397.17   4613.12   0.0000     0.0000    82.873  2.8868 ?       ?      0.000000       2.886806  
1 1 1 -12 11  23 o 90.234  3.0176 78709.17   5251.10   78709.17   5251.10   0.0000     0.0000    90.234  3.0176 ?       ?      0.000000       3.017604  
1 1 1 -12 11  24 o 28.717  2.2527 8011.91    1239.30   8011.91    1239.30   0.0000     0.0000    28.717  2.2527 ?       ?      0.000000       2.252675  
1 1 1 -12 12  1  o 78.268  2.6979 59221.85   4071.78   55441.85   5478.84   63885.38   6085.56   75.680  3.7604 81.246  3.8898 -5.565903      5.410324  
1 1 1 -12 12  2  o 173.057 6.7741 289628.91  22595.81  289628.91  22595.81  0.0000     0.0000    173.057 6.7741 ?       ?      0.000000       6.774064  
1 1 1 -12 12  3  o 183.446 5.0152 325194.00  17750.97  337793.19  25124.13  312635.81  25083.23  186.906 6.9727 179.791 7.2389 7.115250       10.05090  
1 1 1 -12 12  4  o 141.978 4.0976 194805.50  11223.48  199003.91  15894.19  190630.09  15850.71  143.444 5.7492 140.384 5.8595 3.059891       8.208921  
1 1 1 -12 12  5  o 172.552 4.7679 287719.91  15872.88  283608.41  22456.02  291825.31  22439.28  171.245 6.8038 173.716 6.7013 -2.470840      9.549784  
1 1 1 -12 12  6  f 102.247 3.2741 101053.00  6456.80   112919.70  9134.14   89201.14   9128.46   108.051 4.3865 95.987  4.9411 12.06401       6.607209  
1 1 1 -12 12  7  o 195.608 7.4877 370005.00  28233.20  370005.00  28233.20  0.0000     0.0000    195.608 7.4877 ?       ?      0.000000       7.487676  
1 1 1 -12 12  8  o 61.167  3.6367 36254.61   4276.50   0.0000     0.0000    36254.61   4276.50   ?       ?      61.167  3.6367 0.000000       3.636706  
1 1 1 -12 12  9  o 116.447 3.5554 131056.60  7986.13   125260.30  11321.15  136797.91  11267.25  113.778 5.1658 118.924 4.9165 -5.145515      7.131427  
1 1 1 -12 12  10 o 135.669 3.9509 177879.41  10340.47  179064.59  14663.85  176707.20  14583.74  136.062 5.5925 135.162 5.5992 0.9003906      7.913731  
1 1 1 -12 12  11 o 105.793 3.3543 108180.80  6844.38   108180.80  6844.38   0.0000     0.0000    105.793 3.3543 ?       ?      0.000000       3.354257  
1 1 1 -12 12  12 o 65.292  2.6392 41231.63   3320.97   41231.63   3320.97   0.0000     0.0000    65.292  2.6392 ?       ?      0.000000       2.639187  
1 1 1 -12 12  13 o 26.623  2.2261 6891.88    1134.06   6891.88    1134.06   0.0000     0.0000    26.623  2.2261 ?       ?      0.000000       2.226088  
1 1 1 -12 12  14 o 54.156  2.4609 28378.17   2567.01   28378.17   2567.01   0.0000     0.0000    54.156  2.4609 ?       ?      0.000000       2.460881  
1 1 1 -12 12  15 o 193.148 5.2252 360491.81  19472.53  360491.81  19472.53  0.0000     0.0000    193.148 5.2252 ?       ?      0.000000       5.225198  
1 1 1 -12 12  16 o 66.890  2.6365 43271.27   3399.11   43271.27   3399.11   0.0000     0.0000    66.890  2.6365 ?       ?      0.000000       2.636479  
1 1 1 -12 12  17 o 38.768  2.2828 14562.79   1701.54   14562.79   1701.54   0.0000     0.0000    38.768  2.2828 ?       ?      0.000000       2.282794  
1 1 1 -12 12  18 o 104.014 3.2941 104572.50  6608.57   104572.50  6608.57   0.0000     0.0000    104.014 3.2941 ?       ?      0.000000       3.294081  
1 1 1 -12 12  19 o 83.687  2.9099 67708.51   4695.75   67708.51   4695.75   0.0000     0.0000    83.687  2.9099 ?       ?      0.000000       2.909893  
1 1 1 -12 12  20 o 71.971  2.7048 50086.90   3752.77   50086.90   3752.77   0.0000     0.0000    71.971  2.7048 ?       ?      0.000000       2.704830  
1 1 1 -12 12  21 o 62.882  2.5639 38244.89   3107.02   38244.89   3107.02   0.0000     0.0000    62.882  2.5639 ?       ?      0.000000       2.563897  
1 1 1 -12 12  22 o 95.790  3.1169 88694.65   5758.31   88694.65   5758.31   0.0000     0.0000    95.790  3.1169 ?       ?      0.000000       3.116911  
1 1 1 -12 12  23 o 81.840  2.8721 64754.05   4532.28   64754.05   4532.28   0.0000     0.0000    81.840  2.8721 ?       ?      0.000000       2.872067  
1 1 1 -12 12  24 o 46.379  2.3569 20823.87   2104.06   20823.87   2104.06   0.0000     0.0000    46.379  2.3569 ?       ?      0.000000       2.356858  
1 1 1 -12 13  1  o 29.685  2.2382 8557.27    1273.68   7985.73    1800.42   9129.88    1802.10   28.565  3.3258 30.593  3.0926 -2.028181      4.541502  
1 1 1 -12 13  2  o 189.402 5.1477 346649.00  18811.58  349714.81  26599.86  343581.41  26607.32  190.170 7.2561 188.490 7.3234 1.680054       10.30939  
1 1 1 -12 13  3  o 138.226 4.0179 184648.59  10714.14  184360.41  15158.97  184936.41  15145.20  138.059 5.6978 138.275 5.6837 -0.2164307     8.047931  
1 1 1 -12 13  4  o 109.998 3.4378 116948.20  7293.89   118659.10  10336.87  115251.60  10293.50  110.748 4.8448 109.141 4.8961 1.607132       6.887976  
1 1 1 -12 13  5  f 203.692 5.4904 400924.50  21577.97  360783.41  30542.38  440926.41  30489.40  193.122 8.2079 213.561 7.4038 -20.43930      11.05378  
1 1 1 -12 13  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 13  7  o 116.469 5.0334 131229.20  11294.65  0.0000     0.0000    131229.20  11294.65  ?       ?      116.469 5.0334 0.000000       5.033375  
1 1 1 -12 13  8  o 98.689  3.2044 94144.85   6099.17   94288.37   8633.92   94001.90   8617.17   98.712  4.5412 98.562  4.5394 0.1502991      6.420944  
1 1 1 -12 13  9  o 166.033 4.6138 266394.91  14779.62  266283.91  20923.26  266505.41  20879.88  165.934 6.5421 166.004 6.5257 -0.6974792E-01 9.240329  
1 1 1 -12 13  10 o 31.517  2.2642 9640.92    1368.93   6458.48    1944.11   12770.57   1927.92   25.545  4.0778 36.261  2.7742 -10.71588      4.932019  
1 1 1 -12 13  11 o 78.653  2.8592 59814.62   4335.81   59814.62   4335.81   0.0000     0.0000    78.653  2.8592 ?       ?      0.000000       2.859216  
1 1 1 -12 13  12 o 92.831  4.4033 83399.32   7871.57   83399.32   7871.57   0.0000     0.0000    92.831  4.4033 ?       ?      0.000000       4.403296  
1 1 1 -12 13  13 o 28.005  2.2485 7621.76    1205.87   7621.76    1205.87   0.0000     0.0000    28.005  2.2485 ?       ?      0.000000       2.248547  
1 1 1 -12 13  14 o 63.391  2.5980 38867.42   3173.74   38867.42   3173.74   0.0000     0.0000    63.391  2.5980 ?       ?      0.000000       2.597973  
1 1 1 -12 13  15 o 99.216  3.2093 95151.48   6141.07   95151.48   6141.07   0.0000     0.0000    99.216  3.2093 ?       ?      0.000000       3.209264  
1 1 1 -12 13  16 o 10.539  2.4818 1115.90    496.710   1115.90    496.710   0.0000     0.0000    10.539  2.4818 ?       ?      0.000000       2.481758  
1 1 1 -12 13  17 o 55.226  2.4695 29509.38   2627.19   29509.38   2627.19   0.0000     0.0000    55.226  2.4695 ?       ?      0.000000       2.469539  
1 1 1 -12 13  18 o 122.265 3.6628 144475.20  8638.94   144475.20  8638.94   0.0000     0.0000    122.265 3.6628 ?       ?      0.000000       3.662848  
1 1 1 -12 13  19 o 71.957  2.7065 50067.89   3754.30   50067.89   3754.30   0.0000     0.0000    71.957  2.7065 ?       ?      0.000000       2.706459  
1 1 1 -12 13  20 o 47.784  2.3622 22102.04   2173.10   22102.04   2173.10   0.0000     0.0000    47.784  2.3622 ?       ?      0.000000       2.362175  
1 1 1 -12 13  21 o 69.275  2.6551 46408.31   3545.57   46408.31   3545.57   0.0000     0.0000    69.275  2.6551 ?       ?      0.000000       2.655109  
1 1 1 -12 13  22 o 18.088  2.3087 3210.77    788.142   3210.77    788.142   0.0000     0.0000    18.088  2.3087 ?       ?      0.000000       2.308733  
1 1 1 -12 13  23 o 61.311  2.5431 36359.91   3004.63   36359.91   3004.63   0.0000     0.0000    61.311  2.5431 ?       ?      0.000000       2.543118  
1 1 1 -12 14  1  o 210.081 7.9635 426775.09  32250.26  0.0000     0.0000    426775.09  32250.26  ?       ?      210.081 7.9635 0.000000       7.963477  
1 1 1 -12 14  2  o 79.583  2.8639 61235.30   4394.38   57448.06   6209.10   65035.97   6220.10   77.019  4.1903 81.974  3.9406 -4.955254      5.752120  
1 1 1 -12 14  3  o 99.772  3.2345 96220.95   6223.96   102102.30  8795.93   90323.34   8808.09   102.733 4.4439 96.600  4.7359 6.133080       6.494382  
1 1 1 -12 14  4  o 108.101 4.8201 113062.40  10037.39  113062.40  10037.39  0.0000     0.0000    108.101 4.8201 ?       ?      0.000000       4.820110  
1 1 1 -12 14  5  o 196.143 7.5124 372034.31  28403.88  0.0000     0.0000    372034.31  28403.88  ?       ?      196.143 7.5124 0.000000       7.512391  
1 1 1 -12 14  6  f 90.509  3.0683 79192.05   5355.43   82301.09   7604.05   76132.12   7543.77   92.222  4.2812 88.684  4.4186 3.538109       6.152447  
1 1 1 -12 14  7  o 255.781 6.7156 632172.12  33144.01  574499.12  46919.18  689617.19  46826.37  243.714 9.9899 267.087 9.0916 -23.37311      13.50764  
1 1 1 -12 14  8  o 271.278 7.0592 711084.88  36951.36  733430.50  52292.29  688799.31  52222.02  275.424 9.8470 266.890 10.150 8.534088       14.14195  
1 1 1 -12 14  9  o 56.447  2.5026 30826.81   2721.34   27851.62   3870.19   33736.42   3827.30   53.574  3.7646 59.012  3.3723 -5.437977      5.054211  
1 1 1 -12 14  10 o 165.584 4.5995 264955.41  14694.07  272971.81  20813.40  256989.30  20747.86  168.012 6.4265 163.005 6.6045 5.007263       9.215182  
1 1 1 -12 14  11 o 296.273 7.6532 848151.62  43752.29  848151.62  43752.29  0.0000     0.0000    296.273 7.6532 ?       ?      0.000000       7.653197  
1 1 1 -12 14  12 o 70.298  2.7189 47789.46   3684.21   47789.46   3684.21   0.0000     0.0000    70.298  2.7189 ?       ?      0.000000       2.718893  
1 1 1 -12 14  13 o 88.475  3.0188 75674.66   5150.45   75674.66   5150.45   0.0000     0.0000    88.475  3.0188 ?       ?      0.000000       3.018764  
1 1 1 -12 14  14 o 54.019  2.4712 28235.96   2571.20   28235.96   2571.20   0.0000     0.0000    54.019  2.4712 ?       ?      0.000000       2.471220  
1 1 1 -12 14  15 o 67.180  2.6552 43646.99   3438.06   43646.99   3438.06   0.0000     0.0000    67.180  2.6552 ?       ?      0.000000       2.655227  
1 1 1 -12 14  16 o 41.552  2.3160 16723.38   1851.12   16723.38   1851.12   0.0000     0.0000    41.552  2.3160 ?       ?      0.000000       2.315997  
1 1 1 -12 14  17 o 66.831  2.6382 43195.08   3398.28   43195.08   3398.28   0.0000     0.0000    66.831  2.6382 ?       ?      0.000000       2.638182  
1 1 1 -12 14  18 o 74.275  2.7533 53343.86   3942.59   53343.86   3942.59   0.0000     0.0000    74.275  2.7533 ?       ?      0.000000       2.753343  
1 1 1 -12 14  19 o 101.895 3.2477 100356.00  6382.72   100356.00  6382.72   0.0000     0.0000    101.895 3.2477 ?       ?      0.000000       3.247730  
1 1 1 -12 14  20 o 79.151  2.8272 60571.51   4314.62   60571.51   4314.62   0.0000     0.0000    79.151  2.8272 ?       ?      0.000000       2.827179  
1 1 1 -12 14  21 o 59.564  2.5056 34318.93   2875.74   34318.93   2875.74   0.0000     0.0000    59.564  2.5056 ?       ?      0.000000       2.505575  
1 1 1 -12 14  22 o 36.950  2.2702 13233.35   1612.14   13233.35   1612.14   0.0000     0.0000    36.950  2.2702 ?       ?      0.000000       2.270163  
1 1 1 -12 15  1  o 102.360 3.2786 101276.80  6472.79   100145.40  9147.79   102411.20  9160.03   101.732 4.6686 102.881 4.6221 -1.148911      6.569618  
1 1 1 -12 15  2  o 161.374 4.5182 251657.59  14067.09  236286.41  19879.23  267074.19  19908.54  156.290 6.6011 166.193 6.2139 -9.902557      9.065692  
1 1 1 -12 15  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 15  4  o 48.992  3.4605 23292.43   3253.06   0.0000     0.0000    23292.43   3253.06   ?       ?      48.992  3.4605 0.000000       3.460505  
1 1 1 -12 15  5  o 116.924 3.5742 132133.50  8061.16   140052.41  11405.76  124230.10  11394.65  120.332 4.9184 113.306 5.2214 7.026489       7.173159  
1 1 1 -12 15  6  o 119.899 3.6385 138942.09  8415.32   133876.00  11923.02  143971.00  11879.21  117.630 5.2619 122.002 5.0528 -4.371811      7.295078  
1 1 1 -12 15  7  o 197.968 5.3432 378707.91  20409.17  391867.50  28912.53  365638.19  28813.58  201.313 7.4496 194.441 7.6884 6.872864       10.70554  
1 1 1 -12 15  8  o 143.209 4.1320 198200.09  11415.86  188456.59  16195.91  207820.80  16093.52  139.573 6.0228 146.594 5.6955 -7.021179      8.289303  
1 1 1 -12 15  9  o 94.088  3.1233 85574.15   5667.23   90429.88   8070.83   80851.27   7959.67   96.676  4.3338 91.393  4.5238 5.283493       6.264757  
1 1 1 -12 15  10 o 75.013  2.7857 54409.73   4028.48   51520.34   5742.27   57210.03   5653.04   72.930  4.0935 76.878  3.8196 -3.947754      5.598726  
1 1 1 -12 15  11 o 25.328  2.2535 6243.71    1090.79   6243.71    1090.79   0.0000     0.0000    25.328  2.2535 ?       ?      0.000000       2.253479  
1 1 1 -12 15  12 o 71.326  2.7347 49197.04   3759.98   49197.04   3759.98   0.0000     0.0000    71.326  2.7347 ?       ?      0.000000       2.734702  
1 1 1 -12 15  13 o 166.416 4.6265 267624.50  14854.50  267624.50  14854.50  0.0000     0.0000    166.416 4.6265 ?       ?      0.000000       4.626523  
1 1 1 -12 15  14 o 67.713  2.6652 44342.51   3478.40   44342.51   3478.40   0.0000     0.0000    67.713  2.6652 ?       ?      0.000000       2.665168  
1 1 1 -12 15  15 o 95.941  3.1483 88976.73   5825.29   88976.73   5825.29   0.0000     0.0000    95.941  3.1483 ?       ?      0.000000       3.148267  
1 1 1 -12 15  16 f 47.877  3.3628 22242.47   3089.46   22242.47   3089.46   0.0000     0.0000    47.877  3.3628 ?       ?      0.000000       3.362803  
1 1 1 -12 15  17 o 84.272  2.9298 68658.27   4760.98   68658.27   4760.98   0.0000     0.0000    84.272  2.9298 ?       ?      0.000000       2.929835  
1 1 1 -12 15  18 o 39.154  2.2920 14854.16   1725.56   14854.16   1725.56   0.0000     0.0000    39.154  2.2920 ?       ?      0.000000       2.292036  
1 1 1 -12 15  19 o 56.494  2.4787 30877.69   2697.76   30877.69   2697.76   0.0000     0.0000    56.494  2.4787 ?       ?      0.000000       2.478717  
1 1 1 -12 15  20 o 8.1811  2.4008 656.534    404.005   656.534    404.005   0.0000     0.0000    8.1811  2.4008 ?       ?      0.000000       2.400782  
1 1 1 -12 15  21 o 84.788  4.2034 69587.23   6861.37   69587.23   6861.37   0.0000     0.0000    84.788  4.2034 ?       ?      0.000000       4.203446  
1 1 1 -12 16  1  o 198.089 7.5699 379450.31  28905.37  379450.31  28905.37  0.0000     0.0000    198.089 7.5699 ?       ?      0.000000       7.569862  
1 1 1 -12 16  2  o 154.668 6.1990 231364.50  18478.77  0.0000     0.0000    231364.50  18478.77  ?       ?      154.668 6.1990 0.000000       6.199033  
1 1 1 -12 16  3  o 86.380  2.9931 72135.01   4985.45   66672.62   7036.69   77640.46   7064.38   82.978  4.4069 89.576  4.0945 -6.597984      6.015499  
1 1 1 -12 16  4  o 26.313  2.2889 6736.38    1151.57   5230.13    1618.34   8281.30    1638.98   22.972  3.7791 29.136  2.9536 -6.163761      4.796422  
1 1 1 -12 16  5  o 61.337  2.5841 36392.72   3054.08   39687.90   4316.71   33090.19   4321.53   64.015  3.5051 58.413  3.8524 5.601910       5.208353  
1 1 1 -12 16  6  o 73.081  2.7616 51644.98   3890.51   53476.32   5509.11   49823.04   5494.94   74.319  3.8516 71.721  3.9829 2.597717       5.540555  
1 1 1 -12 16  7  o 51.798  2.4529 25965.48   2446.77   29404.55   3482.47   22612.78   3438.47   55.085  3.2886 48.249  3.7188 6.835899       4.964298  
1 1 1 -12 16  8  o 187.467 5.0996 339601.81  18445.37  358283.50  26128.78  321042.91  26042.81  192.497 7.0404 182.189 7.4173 10.30774       10.22661  
1 1 1 -12 16  9  f 95.981  3.1593 89050.55   5848.00   90605.98   8329.89   87538.86   8212.00   96.764  4.4696 95.108  4.4836 1.656120       6.330864  
1 1 1 -12 16  10 o 108.808 3.4034 114432.10  7142.77   119429.50  10171.81  109570.60  10032.44  111.112 4.7513 106.411 4.8950 4.700172       6.821732  
1 1 1 -12 16  11 o 103.461 3.3258 103467.50  6636.46   103467.50  6636.46   0.0000     0.0000    103.461 3.3258 ?       ?      0.000000       3.325782  
1 1 1 -12 16  12 o 109.998 3.4441 116949.10  7307.30   116949.10  7307.30   0.0000     0.0000    109.998 3.4441 ?       ?      0.000000       3.444108  
1 1 1 -12 16  13 o 97.430  3.1898 91758.73   5993.71   91758.73   5993.71   0.0000     0.0000    97.430  3.1898 ?       ?      0.000000       3.189780  
1 1 1 -12 16  14 o 78.187  2.8421 59107.78   4284.36   59107.78   4284.36   0.0000     0.0000    78.187  2.8421 ?       ?      0.000000       2.842129  
1 1 1 -12 16  15 o 84.659  2.9456 69290.58   4808.55   69290.58   4808.55   0.0000     0.0000    84.659  2.9456 ?       ?      0.000000       2.945587  
1 1 1 -12 16  16 o 84.895  2.9450 69677.01   4821.09   69677.01   4821.09   0.0000     0.0000    84.895  2.9450 ?       ?      0.000000       2.945031  
1 1 1 -12 16  17 o 39.658  2.2945 15237.84   1749.82   15237.84   1749.82   0.0000     0.0000    39.658  2.2945 ?       ?      0.000000       2.294493  
1 1 1 -12 16  18 o 71.923  2.7118 50021.57   3759.98   50021.57   3759.98   0.0000     0.0000    71.923  2.7118 ?       ?      0.000000       2.711842  
1 1 1 -12 16  19 o 39.428  2.2818 15061.26   1730.06   15061.26   1730.06   0.0000     0.0000    39.428  2.2818 ?       ?      0.000000       2.281838  
1 1 1 -12 16  20 o 51.737  2.4077 25902.42   2399.04   25902.42   2399.04   0.0000     0.0000    51.737  2.4077 ?       ?      0.000000       2.407685  
1 1 1 -12 17  1  o 176.227 4.8486 300105.69  16485.69  285280.69  23299.06  314969.41  23329.55  171.740 7.0398 180.482 6.7050 -8.742249      9.721889  
1 1 1 -12 17  2  o 92.284  3.0978 82327.53   5513.16   79618.05   7778.98   85061.98   7814.73   90.695  4.4549 93.757  4.3276 -3.062584      6.210871  
1 1 1 -12 17  3  o 114.245 3.5195 126149.50  7755.83   112187.90  10948.49  140213.00  10988.42  107.659 5.2820 120.409 4.7347 -12.74975      7.093476  
1 1 1 -12 17  4  o 57.903  2.5436 32436.92   2837.35   34183.46   4007.46   30681.36   4017.80   59.395  3.5094 56.246  3.7197 3.149445       5.113920  
1 1 1 -12 17  5  o 114.254 3.5218 126169.90  7761.48   121041.10  10975.70  131300.09  10977.08  111.845 5.0948 116.507 4.8896 -4.661629      7.061535  
1 1 1 -12 17  6  o 100.744 3.2557 98105.34   6325.85   91188.63   8955.32   104993.60  8936.92   97.060  4.7924 104.180 4.4522 -7.119934      6.541362  
1 1 1 -12 17  7  o 36.290  2.2925 12767.36   1598.44   14372.66   2264.38   11172.91   2256.70   38.458  3.0744 33.835  3.5043 4.622871       4.661788  
1 1 1 -12 17  8  o 177.109 4.8697 303115.00  16640.19  300251.00  23563.83  305964.00  23501.87  176.200 6.9384 177.874 6.8545 -1.674271      9.753212  
1 1 1 -12 17  9  o 48.644  2.4005 22903.82   2248.05   25012.07   3214.68   20886.09   3144.91   50.788  3.2953 46.373  3.5384 4.414875       4.835194  
1 1 1 -12 17  10 o 20.663  3.2679 4223.98    1260.72   4223.98    1260.72   0.0000     0.0000    20.663  3.2679 ?       ?      0.000000       3.267904  
1 1 1 -12 17  11 o 88.132  3.0372 75090.12   5161.72   75090.12   5161.72   0.0000     0.0000    88.132  3.0372 ?       ?      0.000000       3.037248  
1 1 1 -12 17  12 o 20.929  2.2762 4279.71    905.225   4279.71    905.225   0.0000     0.0000    20.929  2.2762 ?       ?      0.000000       2.276234  
1 1 1 -12 17  13 o 51.997  2.4653 26165.31   2468.53   26165.31   2468.53   0.0000     0.0000    51.997  2.4653 ?       ?      0.000000       2.465311  
1 1 1 -12 17  14 o 79.039  2.8653 60402.71   4366.46   60402.71   4366.46   0.0000     0.0000    79.039  2.8653 ?       ?      0.000000       2.865338  
1 1 1 -12 17  15 o 65.419  2.6438 41391.72   3333.18   41391.72   3333.18   0.0000     0.0000    65.419  2.6438 ?       ?      0.000000       2.643762  
1 1 1 -12 17  16 o 36.519  2.2892 12928.08   1606.35   12928.08   1606.35   0.0000     0.0000    36.519  2.2892 ?       ?      0.000000       2.289209  
1 1 1 -12 17  17 o 51.294  2.4313 25462.56   2401.52   25462.56   2401.52   0.0000     0.0000    51.294  2.4313 ?       ?      0.000000       2.431254  
1 1 1 -12 17  18 o 95.977  3.1479 89043.45   5826.80   89043.45   5826.80   0.0000     0.0000    95.977  3.1479 ?       ?      0.000000       3.147896  
1 1 1 -12 17  19 o 57.694  2.4963 32200.96   2774.74   32200.96   2774.74   0.0000     0.0000    57.694  2.4963 ?       ?      0.000000       2.496283  
1 1 1 -12 18  1  o 88.697  3.0344 76055.27   5190.00   71673.17   7327.96   80465.72   7351.63   86.041  4.4250 91.190  4.1857 -5.149399      6.090987  
1 1 1 -12 18  2  o 171.612 4.7496 284595.31  15725.88  278558.09  22221.53  290652.31  22258.02  169.711 6.7938 173.367 6.6604 -3.655975      9.514003  
1 1 1 -12 18  3  o 100.083 3.2467 96823.45   6267.05   91476.20   8839.70   102227.30  8886.38   97.217  4.7224 102.795 4.4872 -5.577553      6.514305  
1 1 1 -12 18  4  o 101.920 3.2810 100408.20  6449.46   101211.00  9106.91   99600.43   9134.98   102.275 4.6227 101.454 4.6749 0.8210983      6.574523  
1 1 1 -12 18  5  f 119.595 3.6301 138237.00  8374.42   147791.20  11838.32  128667.00  11848.11  123.616 4.9690 115.311 5.3349 8.305115       7.290598  
1 1 1 -12 18  6  o 121.480 3.6661 142627.00  8591.02   141400.09  12160.79  143849.30  12138.31  120.898 5.2208 121.945 5.1659 -1.046799      7.344625  
1 1 1 -12 18  7  o 70.180  2.7131 47629.60   3670.15   46140.18   5206.26   49100.97   5174.62   69.014  3.9224 71.209  3.7763 -2.194710      5.444777  
1 1 1 -12 18  8  o 93.884  3.1204 85204.86   5649.72   83037.20   8019.29   87341.05   7960.85   92.624  4.4966 95.007  4.3504 -2.382385      6.256602  
1 1 1 -12 18  9  o 34.101  2.2652 11278.45   1483.33   13076.17   2125.78   9572.54    2070.79   36.675  3.0284 31.292  3.4858 5.382338       4.617535  
1 1 1 -12 18  10 f 77.952  2.8562 58754.44   4292.52   58754.44   4292.52   0.0000     0.0000    77.952  2.8562 ?       ?      0.000000       2.856201  
1 1 1 -12 18  11 o 27.553  2.2668 7380.36    1195.54   7380.36    1195.54   0.0000     0.0000    27.553  2.2668 ?       ?      0.000000       2.266807  
1 1 1 -12 18  12 o 31.499  2.2646 9630.37    1368.39   9630.37    1368.39   0.0000     0.0000    31.499  2.2646 ?       ?      0.000000       2.264579  
1 1 1 -12 18  13 o 27.057  2.2642 7118.77    1172.30   7118.77    1172.30   0.0000     0.0000    27.057  2.2642 ?       ?      0.000000       2.264219  
1 1 1 -12 18  14 o 44.485  3.3506 19217.24   2857.38   19217.24   2857.38   0.0000     0.0000    44.485  3.3506 ?       ?      0.000000       3.350622  
1 1 1 -12 18  15 o 36.723  3.2271 13122.63   2265.40   13122.63   2265.40   0.0000     0.0000    36.723  3.2271 ?       ?      0.000000       3.227072  
1 1 1 -12 18  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 18  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 18  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 19  1  o 39.703  2.3539 15274.29   1796.74   16149.40   2529.98   14383.80   2552.12   40.767  3.2401 38.439  3.4755 2.328480       4.751561  
1 1 1 -12 19  2  o 68.323  2.6985 45144.92   3553.54   40847.56   5011.55   49490.35   5039.50   64.916  4.0172 71.498  3.6620 -6.581390      5.435789  
1 1 1 -12 19  3  o 124.036 3.7256 148691.30  8914.24   150327.70  12591.82  147047.20  12621.52  124.663 5.2420 123.289 5.3135 1.373199       7.463972  
1 1 1 -12 19  4  o 47.182  2.4179 21552.34   2195.80   19243.52   3107.86   23853.67   3102.81   44.492  3.6490 49.596  3.2576 -5.103085      4.891529  
1 1 1 -12 19  5  o 60.015  2.5671 34842.37   2968.41   28354.02   4195.08   41348.57   4200.85   54.037  4.0494 65.353  3.3395 -11.31576      5.248816  
1 1 1 -12 19  6  o 118.776 3.6102 136350.70  8271.56   135115.91  11703.88  137582.80  11691.65  118.180 5.1404 119.258 5.0881 -1.078224      7.232756  
1 1 1 -12 19  7  o 29.904  2.2482 8683.87    1288.84   7780.70    1835.49   9562.30    1810.17   28.177  3.4447 31.323  3.0303 -3.145906      4.587853  
1 1 1 -12 19  8  o 64.904  2.6201 40742.36   3277.34   45519.10   4660.75   36070.25   4609.41   68.568  3.5316 60.992  3.9343 7.576012       5.286838  
1 1 1 -12 19  9  o 144.154 4.1322 200822.70  11491.88  203520.09  16301.49  198157.91  16202.91  145.062 5.8308 143.133 5.8742 1.928650       8.276740  
1 1 1 -12 19  10 o 59.292  2.5687 34009.96   2934.30   34009.96   2934.30   0.0000     0.0000    59.292  2.5687 ?       ?      0.000000       2.568686  
1 1 1 -12 19  11 o 102.228 3.2936 101015.00  6493.88   101015.00  6493.88   0.0000     0.0000    102.228 3.2936 ?       ?      0.000000       3.293626  
1 1 1 -12 19  12 o 17.552  3.3753 3075.66    1102.54   3075.66    1102.54   0.0000     0.0000    17.552  3.3753 ?       ?      0.000000       3.375257  
1 1 1 -12 19  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 19  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 19  15 o 58.450  3.6292 33116.19   4076.38   33116.19   4076.38   0.0000     0.0000    58.450  3.6292 ?       ?      0.000000       3.629176  
1 1 1 -12 19  16 o 71.892  3.9023 50053.44   5397.58   50053.44   5397.58   0.0000     0.0000    71.892  3.9023 ?       ?      0.000000       3.902312  
1 1 1 -12 19  17 o 9.8267  2.5398 967.514    485.452   967.514    485.452   0.0000     0.0000    9.8267  2.5398 ?       ?      0.000000       2.539763  
1 1 1 -12 20  1  o 161.028 4.5107 250579.00  14013.48  239171.59  19789.55  262052.30  19846.68  157.246 6.5309 164.619 6.2541 -7.372971      9.042496  
1 1 1 -12 20  2  o 67.536  2.6847 44111.73   3494.53   41385.02   4921.55   46884.29   4962.74   65.350  3.9177 69.582  3.7065 -4.232689      5.393162  
1 1 1 -12 20  3  o 136.310 3.9796 179565.30  10464.70  169671.09  14776.54  189520.80  14822.22  132.431 5.7917 139.989 5.4933 -7.558334      7.982480  
1 1 1 -12 20  4  o 72.924  2.7689 51423.36   3892.41   51520.27   5495.33   51325.77   5514.11   72.940  3.9156 72.800  3.9367 0.1393433      5.552397  
1 1 1 -12 20  5  f 16.057  2.3830 2544.06    716.609   3152.58    1028.07   1968.99    999.410   17.812  3.1014 14.023  3.6541 3.788925       4.792834  
1 1 1 -12 20  6  o 18.825  2.3212 3474.07    826.058   4238.15    1172.45   2720.91    1164.04   20.734  3.0165 16.459  3.7465 4.274328       4.809957  
1 1 1 -12 20  7  o 85.606  2.9679 70849.07   4899.23   78611.84   6950.99   63185.68   6906.35   90.140  4.0030 80.771  4.4447 9.369225       5.981587  
1 1 1 -12 20  8  o 50.743  2.4286 24920.34   2373.04   27938.53   3389.78   22019.58   3323.18   53.690  3.2850 47.614  3.6416 6.075260       4.904345  
1 1 1 -12 20  9  o 32.733  2.2566 10395.21   1417.77   10614.31   2034.10   10188.21   1977.16   32.997  3.2335 32.324  3.2097 0.6732178      4.556083  
1 1 1 -12 20  10 o 62.754  2.6221 38092.24   3170.69   38092.24   3170.69   0.0000     0.0000    62.754  2.6221 ?       ?      0.000000       2.622054  
1 1 1 -12 20  11 o 24.856  3.2783 6069.30    1535.34   6069.30    1535.34   0.0000     0.0000    24.856  3.2783 ?       ?      0.000000       3.278318  
1 1 1 -12 20  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 20  13 o 42.834  3.3590 17825.11   2756.41   17825.11   2756.41   0.0000     0.0000    42.834  3.3590 ?       ?      0.000000       3.359032  
1 1 1 -12 20  14 o 74.449  2.7747 53594.14   3982.35   53594.14   3982.35   0.0000     0.0000    74.449  2.7747 ?       ?      0.000000       2.774677  
1 1 1 -12 20  15 o 34.383  2.2880 11466.09   1510.64   11466.09   1510.64   0.0000     0.0000    34.383  2.2880 ?       ?      0.000000       2.288032  
1 1 1 -12 21  1  o 85.293  2.9710 70331.36   4886.27   69843.70   6874.36   70829.34   6946.68   84.944  4.2036 85.542  4.2180 -0.5980148     5.954998  
1 1 1 -12 21  2  o 110.394 3.4448 117791.50  7335.07   114443.50  10328.49  121198.20  10418.82  108.755 4.9305 111.929 4.8314 -3.174194      6.903005  
1 1 1 -12 21  3  o 47.032  2.4212 21416.21   2191.80   19940.25   3084.43   22921.73   3115.16   45.304  3.5539 48.607  3.3388 -3.303665      4.876237  
1 1 1 -12 21  4  o 132.055 3.8866 168533.59  9901.05   163713.09  13979.60  173385.30  14024.90  130.090 5.5774 133.890 5.4353 -3.800430      7.787816  
1 1 1 -12 21  5  o 47.508  2.4067 21850.03   2200.89   21582.21   3111.30   22118.25   3113.75   47.151  3.4405 47.739  3.3996 -0.5879669     4.836736  
1 1 1 -12 21  6  o 53.482  2.4723 27678.34   2546.56   31087.30   3608.24   24295.19   3594.56   56.644  3.3130 50.020  3.7484 6.623440       5.002590  
1 1 1 -12 21  7  o 20.267  2.3100 4017.62    887.983   5848.06    1283.27   2335.94    1230.02   24.454  2.7658 15.292  4.0869 9.162222       4.934803  
1 1 1 -12 21  8  o 41.817  2.3391 16938.25   1881.52   15057.82   2672.93   18785.12   2648.97   39.329  3.5577 43.995  3.1384 -4.666286      4.744080  
1 1 1 -12 21  9  o 24.451  3.2922 5877.27    1515.11   5877.27    1515.11   0.0000     0.0000    24.451  3.2922 ?       ?      0.000000       3.292166  
1 1 1 -12 21  10 o 23.783  3.3300 5568.29    1487.59   5568.29    1487.59   0.0000     0.0000    23.783  3.3300 ?       ?      0.000000       3.329965  
1 1 1 -12 21  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 21  12 o 46.963  2.4030 21352.24   2172.17   21352.24   2172.17   0.0000     0.0000    46.963  2.4030 ?       ?      0.000000       2.403019  
1 1 1 -12 21  13 o 59.073  2.5523 33758.70   2904.80   33758.70   2904.80   0.0000     0.0000    59.073  2.5523 ?       ?      0.000000       2.552259  
1 1 1 -12 21  14 f 44.967  2.3734 19579.20   2053.79   19579.20   2053.79   0.0000     0.0000    44.967  2.3734 ?       ?      0.000000       2.373419  
1 1 1 -12 22  1  o 71.775  2.7460 49817.61   3799.36   50608.74   5335.41   49003.72   5411.60   72.294  3.8352 71.129  3.9552 1.165459       5.509303  
1 1 1 -12 22  2  o 114.854 3.5317 127497.30  7824.14   123920.60  11011.40  131144.59  11119.42  113.172 5.0509 116.435 4.9564 -3.262466      7.076529  
1 1 1 -12 22  3  o 158.252 4.4518 242014.00  13591.87  244618.41  19175.67  239384.41  19268.27  159.041 6.2555 157.324 6.3550 1.717316       8.917206  
1 1 1 -12 22  4  f 16.664  2.4624 2739.47    768.617   2714.18    1111.22   2762.67    1064.27   16.446  3.5989 16.609  3.4316 -0.1626434     4.972765  
1 1 1 -12 22  5  o 29.869  2.2526 8663.69    1289.81   7136.94    1823.33   10192.89   1824.80   26.949  3.5929 32.355  2.9529 -5.406578      4.650622  
1 1 1 -12 22  6  o 86.268  4.2315 72034.89   7028.23   0.0000     0.0000    72034.89   7028.23   ?       ?      86.268  4.2315 0.000000       4.231495  
1 1 1 -12 22  7  o 66.092  2.6393 42246.14   3361.95   40165.89   4749.09   44335.90   4759.95   64.381  3.8370 67.662  3.6563 -3.280807      5.300144  
1 1 1 -12 22  8  o 26.450  2.2486 6804.45    1137.73   8724.06    1621.43   4942.61    1596.85   29.924  2.8398 22.308  3.8455 7.615948       4.780386  
1 1 1 -12 22  9  o 45.865  3.4604 20428.43   3042.51   20428.43   3042.51   0.0000     0.0000    45.865  3.4604 ?       ?      0.000000       3.460446  
1 1 1 -12 22  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 22  11 o 37.680  2.3131 13760.98   1675.04   13760.98   1675.04   0.0000     0.0000    37.680  2.3131 ?       ?      0.000000       2.313053  
1 1 1 -12 22  12 o 72.154  2.7389 50343.76   3809.52   50343.76   3809.52   0.0000     0.0000    72.154  2.7389 ?       ?      0.000000       2.738862  
1 1 1 -12 22  13 o 20.615  2.2889 4154.27    895.912   4154.27    895.912   0.0000     0.0000    20.615  2.2889 ?       ?      0.000000       2.288873  
1 1 1 -12 23  1  o 138.300 4.0100 184844.80  10698.72  174507.00  15062.94  195369.59  15198.52  134.307 5.8212 142.134 5.5476 -7.826904      8.041323  
1 1 1 -12 23  2  o 49.873  2.4470 24075.43   2349.64   24892.84   3281.59   23215.53   3365.79   50.661  3.3733 48.902  3.5890 1.759762       4.925448  
1 1 1 -12 23  3  o 61.946  2.6009 37118.59   3104.54   39628.95   4358.96   34534.27   4422.71   63.965  3.5425 59.679  3.8581 4.286110       5.237767  
1 1 1 -12 23  4  o 108.513 3.4005 113811.60  7117.22   114949.50  10021.29  112653.60  10109.83  109.003 4.7721 107.903 4.8641 1.100227       6.814119  
1 1 1 -12 23  5  o 107.221 3.3699 111120.00  6969.35   106931.30  9817.68   115375.00  9895.06   105.121 4.8491 109.208 4.7028 -4.086441      6.754974  
1 1 1 -12 23  6  o 12.665  2.6985 1608.27    639.820   1770.14    895.571   1439.52    914.408   13.295  3.4565 12.147  3.6240 1.147288       5.008061  
1 1 1 -12 23  7  o 33.676  2.2763 11000.46   1471.69   11905.94   2081.81   10095.87   2080.77   34.976  3.1146 32.155  3.4023 2.820271       4.612639  
1 1 1 -12 23  8  o 52.803  2.4389 26980.00   2480.29   31158.58   3512.65   22825.06   3502.70   56.714  3.2204 48.473  3.7714 8.241447       4.959275  
1 1 1 -12 23  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 23  10 o 57.996  2.5327 32540.12   2829.83   32540.12   2829.83   0.0000     0.0000    57.996  2.5327 ?       ?      0.000000       2.532695  
1 1 1 -12 23  11 f 8.4576  2.6812 677.409    491.327   677.409    491.327   0.0000     0.0000    8.4576  2.6812 ?       ?      0.000000       2.681226  
1 1 1 -12 24  1  o 49.146  2.4398 23379.95   2308.43   24605.25   3215.28   22076.45   3316.30   50.370  3.3239 47.677  3.6290 2.692673       4.921210  
1 1 1 -12 24  2  o 43.896  2.3929 18661.35   2020.88   20186.61   2828.01   17069.72   2888.88   45.608  3.2317 41.890  3.6061 3.718357       4.842257  
1 1 1 -12 24  3  o 28.776  2.3524 8049.39    1295.90   7711.22    1770.59   8439.54    1901.79   28.062  3.3321 29.366  3.4172 -1.303375      4.772869  
1 1 1 -12 24  4  o 27.166  2.3033 7177.32    1197.01   7270.94    1665.27   7077.24    1721.79   27.250  3.2269 26.859  3.3951 0.3911171      4.683947  
1 1 1 -12 24  5  o 52.117  2.4550 26285.34   2463.98   24377.64   3442.29   28289.78   3528.50   50.118  3.5801 54.020  3.3995 -3.902607      4.936961  
1 1 1 -12 24  6  o 49.631  2.4259 23842.21   2318.18   26671.16   3255.85   20933.51   3301.43   52.457  3.2296 46.412  3.7143 6.044033       4.922000  
1 1 1 -12 24  7  o 10.750  2.6810 1160.01    554.685   828.165    815.130   1446.20    756.981   9.8778  3.4607 12.029  3.2021 -2.151536      4.714819  
1 1 1 -12 24  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -12 24  9  o 54.496  3.4672 28793.19   3630.09   28793.19   3630.09   0.0000     0.0000    54.496  3.4672 ?       ?      0.000000       3.467195  
1 1 1 -12 25  1  f 46.684  2.4246 21101.09   2178.47   18873.31   3015.09   23534.33   3151.05   44.066  3.5736 49.256  3.3322 -5.190342      4.886143  
1 1 1 -12 25  2  o 60.139  2.5784 34986.82   2987.57   35352.66   4169.48   34600.80   4282.93   60.401  3.5906 59.745  3.7307 0.6566086      5.177883  
1 1 1 -12 25  3  o 40.044  2.3531 15537.48   1811.71   15833.19   2527.02   15224.74   2598.77   40.361  3.2700 39.559  3.4357 0.8023529      4.743121  
1 1 1 -12 25  4  o 102.229 3.2797 101016.80  6466.51   104208.70  9091.03   97747.86   9199.99   103.785 4.5468 100.501 4.7536 3.284729       6.577973  
1 1 1 -12 25  5  o 77.656  2.8305 58307.35   4237.77   65583.49   5964.35   50889.12   6022.31   82.327  3.7613 72.467  4.3228 9.860283       5.730127  
1 1 1 -12 25  6  o 33.637  2.2831 10975.64   1474.31   12927.06   2064.08   8943.09    2106.55   36.469  2.9560 30.209  3.6871 6.260410       4.725770  
1 1 1 -12 25  7  o 15.389  2.5131 2346.15    721.089   2828.37    1041.45   1902.08    999.398   16.821  3.3239 13.798  3.6822 3.023379       4.960520  
1 1 1 -12 26  1  o 43.130  2.4053 18017.88   1995.47   17310.30   2766.86   18784.82   2880.61   42.201  3.4243 43.974  3.4189 -1.772442      4.838871  
1 1 1 -12 26  2  o 15.274  2.8148 2324.50    799.710   1405.64    1052.12   3581.70    1230.68   12.236  3.9285 18.960  3.4896 -6.724049      5.254528  
1 1 1 -12 26  3  o 23.393  2.3900 5339.48    1064.61   5226.11    1454.09   5470.46    1562.97   23.021  3.3705 23.539  3.5484 -0.5180874     4.894032  
1 1 1 -12 26  4  o 36.751  2.3482 13095.11   1657.90   14017.84   2318.55   12129.68   2371.60   37.967  3.1916 35.266  3.5296 2.701107       4.758586  
1 1 1 -12 26  5  o 29.124  2.3016 8241.55    1283.99   9354.49    1813.60   7123.10    1818.08   30.973  3.0724 26.923  3.5858 4.049841       4.722032  
1 1 1 -12 27  1  o 5.8617  2.4568 44.421     468.049   191.012    559.158   -298.7231  855.495   6.8258  2.7533 7.1157  3.1497 -0.2898922     4.183461  
1 1 1 -12 27  2  o 18.813  2.6045 3482.81    920.921   4429.62    1318.43   2580.73    1286.90   21.161  3.3366 16.047  4.1289 5.114513       5.308527  
1 1 1 -12 27  3  o 17.850  2.6835 3145.28    896.443   2948.32    1272.87   3339.11    1262.72   17.132  3.9307 18.266  3.7064 -1.133915      5.402595  
1 1 1 -11 -22 12 o 19.807  2.4069 3844.25    901.799   3844.25    901.799   0.0000     0.0000    19.807  2.4069 ?       ?      0.000000       2.406857  
1 1 1 -11 -22 13 o 20.528  2.5048 4129.71    972.479   4129.71    972.479   0.0000     0.0000    20.528  2.5048 ?       ?      0.000000       2.504807  
1 1 1 -11 -22 14 o 20.790  2.3731 4227.96    935.737   4227.96    935.737   0.0000     0.0000    20.790  2.3731 ?       ?      0.000000       2.373052  
1 1 1 -11 -22 15 o 6.4681  2.8765 -284.8793  721.882   -284.8793  721.882   0.0000     0.0000    6.4681  2.8765 ?       ?      0.000000       2.876531  
1 1 1 -11 -22 16 o 6.1518  2.4658 168.665    445.474   168.665    445.474   0.0000     0.0000    6.1518  2.4658 ?       ?      0.000000       2.465791  
1 1 1 -11 -22 17 o 13.348  2.7575 1784.25    687.259   1784.25    687.259   0.0000     0.0000    13.348  2.7575 ?       ?      0.000000       2.757458  
1 1 1 -11 -21 6  o 36.441  2.3317 12875.26   1632.33   12875.26   1632.33   0.0000     0.0000    36.441  2.3317 ?       ?      0.000000       2.331691  
1 1 1 -11 -21 7  o 36.194  2.3395 12702.56   1626.52   12702.56   1626.52   0.0000     0.0000    36.194  2.3395 ?       ?      0.000000       2.339497  
1 1 1 -11 -21 8  o 40.722  2.3975 16067.65   1877.14   16067.65   1877.14   0.0000     0.0000    40.722  2.3975 ?       ?      0.000000       2.397549  
1 1 1 -11 -21 9  o 38.376  2.3490 14273.93   1732.58   14273.93   1732.58   0.0000     0.0000    38.376  2.3490 ?       ?      0.000000       2.349030  
1 1 1 -11 -21 10 o 28.804  2.3517 8064.83    1296.79   8064.83    1296.79   0.0000     0.0000    28.804  2.3517 ?       ?      0.000000       2.351677  
1 1 1 -11 -21 11 o 11.749  2.7557 1386.77    614.370   1386.77    614.370   0.0000     0.0000    11.749  2.7557 ?       ?      0.000000       2.755688  
1 1 1 -11 -21 12 o 14.107  2.7173 1986.96    713.432   1986.96    713.432   0.0000     0.0000    14.107  2.7173 ?       ?      0.000000       2.717317  
1 1 1 -11 -21 13 o 8.6947  2.9870 661.845    605.875   661.845    605.875   0.0000     0.0000    8.6947  2.9870 ?       ?      0.000000       2.986967  
1 1 1 -11 -21 14 o 16.160  2.8620 2597.05    860.500   2597.05    860.500   0.0000     0.0000    16.160  2.8620 ?       ?      0.000000       2.862047  
1 1 1 -11 -21 15 o 26.165  2.4378 6668.20    1217.65   6668.20    1217.65   0.0000     0.0000    26.165  2.4378 ?       ?      0.000000       2.437759  
1 1 1 -11 -21 16 o 6.4044  2.5715 178.844    485.377   178.844    485.377   0.0000     0.0000    6.4044  2.5715 ?       ?      0.000000       2.571503  
1 1 1 -11 -21 17 o 21.969  3.3352 4766.62    1370.63   4766.62    1370.63   0.0000     0.0000    21.969  3.3352 ?       ?      0.000000       3.335203  
1 1 1 -11 -21 18 o 6.9033  2.5900 337.116    467.143   279.998    688.979   385.716    635.534   7.7066  3.0741 7.8070  2.9992 -0.1003366     4.294805  
1 1 1 -11 -21 19 o 29.377  2.3082 8384.48    1298.97   9009.68    1800.26   7705.46    1876.14   30.387  3.1116 28.026  3.5456 2.361462       4.717377  
1 1 1 -11 -21 20 o 14.489  2.6887 2092.38    724.641   2208.14    1027.12   1977.67    1022.49   14.828  3.6191 14.061  3.7116 0.7662582      5.184046  
1 1 1 -11 -21 21 o 14.945  2.6725 2222.27    743.009   2499.38    1053.12   1947.62    1048.44   15.777  3.5433 13.975  3.7899 1.801894       5.188273  
1 1 1 -11 -20 3  o 6.9828  2.4708 406.326    416.280   406.326    416.280   0.0000     0.0000    6.9828  2.4708 ?       ?      0.000000       2.470832  
1 1 1 -11 -20 4  o 22.637  2.4141 5004.17    1039.08   5004.17    1039.08   0.0000     0.0000    22.637  2.4141 ?       ?      0.000000       2.414093  
1 1 1 -11 -20 5  o 5.3033  2.1907 70.446     364.438   70.446     364.438   0.0000     0.0000    5.3033  2.1907 ?       ?      0.000000       2.190664  
1 1 1 -11 -20 6  o 15.845  2.7462 2494.27    809.890   2494.27    809.890   0.0000     0.0000    15.845  2.7462 ?       ?      0.000000       2.746168  
1 1 1 -11 -20 7  o 30.798  2.4779 9218.22    1461.38   9218.22    1461.38   0.0000     0.0000    30.798  2.4779 ?       ?      0.000000       2.477926  
1 1 1 -11 -20 8  o 26.490  2.4948 6835.77    1261.22   6835.77    1261.22   0.0000     0.0000    26.490  2.4948 ?       ?      0.000000       2.494755  
1 1 1 -11 -20 9  o 42.218  2.4517 17268.69   1990.32   17268.69   1990.32   0.0000     0.0000    42.218  2.4517 ?       ?      0.000000       2.451696  
1 1 1 -11 -20 10 o 25.332  2.6000 6261.62    1253.92   6261.62    1253.92   0.0000     0.0000    25.332  2.6000 ?       ?      0.000000       2.599988  
1 1 1 -11 -20 11 o 8.0508  3.1390 373.765    703.839   373.765    703.839   0.0000     0.0000    8.0508  3.1390 ?       ?      0.000000       3.138952  
1 1 1 -11 -20 12 o 22.258  2.9086 4865.32    1220.39   4865.32    1220.39   0.0000     0.0000    22.258  2.9086 ?       ?      0.000000       2.908623  
1 1 1 -11 -20 13 o 14.843  3.6617 2212.11    1043.01   2212.11    1043.01   0.0000     0.0000    14.843  3.6617 ?       ?      0.000000       3.661683  
1 1 1 -11 -20 14 o 16.678  3.2777 2779.98    1018.07   2779.98    1018.07   0.0000     0.0000    16.678  3.2777 ?       ?      0.000000       3.277711  
1 1 1 -11 -20 15 o 10.332  3.5587 930.983    860.166   930.983    860.166   0.0000     0.0000    10.332  3.5587 ?       ?      0.000000       3.558650  
1 1 1 -11 -20 16 o 11.017  3.6191 1118.45    890.102   1118.45    890.102   0.0000     0.0000    11.017  3.6191 ?       ?      0.000000       3.619133  
1 1 1 -11 -20 17 o 32.391  2.3820 10185.97   1479.61   12498.36   2096.70   7892.06    2088.30   35.847  3.0578 28.319  3.9237 7.527534       4.974483  
1 1 1 -11 -20 18 o 19.602  2.5746 3773.99    951.082   4006.32    1405.60   3577.79    1291.68   20.042  3.7698 18.927  3.6662 1.115128       5.258591  
1 1 1 -11 -20 19 o 30.119  1.8305 8792.11    1059.71   9072.48    1274.47   8164.07    1907.51   30.575  2.1725 28.867  3.4926 1.708330       4.113172  
1 1 1 -11 -20 20 o 11.570  2.6581 1344.68    581.430   1489.08    902.719   1242.31    760.088   12.306  3.5824 11.249  3.2908 1.057735       4.864456  
1 1 1 -11 -20 21 o 9.0139  2.8707 767.140    562.663   1331.99    818.892   261.978    774.421   11.652  3.4176 8.0260  3.2392 3.625977       4.708776  
1 1 1 -11 -20 22 o 7.5184  2.7046 454.728    500.816   310.070    743.463   574.901    677.627   8.0281  3.1963 8.6050  3.1389 -0.5768919     4.479831  
1 1 1 -11 -20 23 o 12.239  2.8871 1505.00    671.289   2258.84    966.711   802.996    932.885   14.997  3.4147 10.130  3.6848 4.866281       5.023720  
1 1 1 -11 -20 24 o 11.313  2.8563 1284.05    624.045   1560.44    892.627   1019.81    872.775   12.548  3.5340 10.653  3.5862 1.894865       5.034810  
1 1 1 -11 -19 1  o 13.039  3.0048 1707.86    741.091   1707.86    741.091   0.0000     0.0000    13.039  3.0048 ?       ?      0.000000       3.004776  
1 1 1 -11 -19 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -19 3  o 32.976  2.3930 10555.45   1513.56   10555.45   1513.56   0.0000     0.0000    32.976  2.3930 ?       ?      0.000000       2.392972  
1 1 1 -11 -19 4  o 6.5185  2.7763 -13.5447   613.637   -13.5447   613.637   0.0000     0.0000    6.5185  2.7763 ?       ?      0.000000       2.776309  
1 1 1 -11 -19 5  o 18.585  2.6990 3404.88    940.385   3404.88    940.385   0.0000     0.0000    18.585  2.6990 ?       ?      0.000000       2.698986  
1 1 1 -11 -19 6  o 26.088  2.4828 6631.30    1235.83   6631.30    1235.83   0.0000     0.0000    26.088  2.4828 ?       ?      0.000000       2.482842  
1 1 1 -11 -19 7  o 15.154  3.0353 2296.78    857.266   2296.78    857.266   0.0000     0.0000    15.154  3.0353 ?       ?      0.000000       3.035259  
1 1 1 -11 -19 8  o 9.2116  3.3218 678.686    755.992   678.686    755.992   0.0000     0.0000    9.2116  3.3218 ?       ?      0.000000       3.321766  
1 1 1 -11 -19 9  o 22.329  2.7607 4888.05    1165.16   4888.05    1165.16   0.0000     0.0000    22.329  2.7607 ?       ?      0.000000       2.760693  
1 1 1 -11 -19 10 o 7.6091  3.1420 146.717    749.290   146.717    749.290   0.0000     0.0000    7.6091  3.1420 ?       ?      0.000000       3.141964  
1 1 1 -11 -19 11 f 4.8720  2.3209 -795.7306  602.380   -795.7306  602.380   0.0000     0.0000    4.8720  2.3209 ?       ?      0.000000       2.320891  
1 1 1 -11 -19 12 o 25.045  2.6670 6125.25    1270.11   6125.25    1270.11   0.0000     0.0000    25.045  2.6670 ?       ?      0.000000       2.667007  
1 1 1 -11 -19 13 o 19.746  2.9815 3849.69    1101.55   3849.69    1101.55   0.0000     0.0000    19.746  2.9815 ?       ?      0.000000       2.981508  
1 1 1 -11 -19 14 o 20.267  2.9711 4050.77    1128.38   4050.77    1128.38   0.0000     0.0000    20.267  2.9711 ?       ?      0.000000       2.971136  
1 1 1 -11 -19 15 o 45.012  2.4962 19623.92   2161.39   19623.92   2161.39   0.0000     0.0000    45.012  2.4962 ?       ?      0.000000       2.496212  
1 1 1 -11 -19 16 o 16.880  4.4322 2851.21    1462.98   2851.21    1462.98   0.0000     0.0000    16.880  4.4322 ?       ?      0.000000       4.432161  
1 1 1 -11 -19 17 o 15.784  3.0139 2486.58    885.223   3736.85    1429.45   1708.85    1127.42   19.319  3.9644 13.284  4.0377 6.035235       5.658567  
1 1 1 -11 -19 18 o 20.060  2.7783 3959.76    1047.46   5818.46    1615.82   2612.51    1375.66   24.292  3.5491 16.172  4.3221 8.119989       5.592545  
1 1 1 -11 -19 19 f 13.480  3.2141 1825.41    824.871   2840.21    1383.88   1266.18    1027.31   16.826  4.2564 11.760  3.8892 5.066717       5.765661  
1 1 1 -11 -19 20 o 5.1542  2.3226 -258.9256  487.661   33.324     1434.98   -297.0845  518.521   10.081  4.2676 5.2653  2.3817 4.815508       4.887234  
1 1 1 -11 -19 21 o 16.146  2.8740 2593.09    863.269   3636.24    1317.67   1808.66    1142.65   19.079  3.7097 13.609  4.0489 5.470116       5.491449  
1 1 1 -11 -19 22 o 38.994  2.3506 14735.32   1761.89   16935.78   2442.32   12347.48   2544.19   41.768  3.0488 35.561  3.7616 6.207550       4.841960  
1 1 1 -11 -19 23 o 14.100  2.5985 1980.88    681.508   2328.62    927.617   1573.06    1004.57   15.239  3.2511 12.705  3.8004 2.534858       5.001288  
1 1 1 -11 -19 24 o 38.811  3.2668 14647.86   2425.83   14647.86   2425.83   0.0000     0.0000    38.811  3.2668 ?       ?      0.000000       3.266803  
1 1 1 -11 -19 25 o 4.9091  2.2310 -289.0053  461.449   0.0000     0.0000    -289.0053  461.449   ?       ?      4.9091  2.2310 0.000000       2.230985  
1 1 1 -11 -18 1  o 13.709  2.9359 1884.69    753.847   1884.69    753.847   0.0000     0.0000    13.709  2.9359 ?       ?      0.000000       2.935862  
1 1 1 -11 -18 2  o 14.838  3.9406 2200.84    1148.09   2200.84    1148.09   0.0000     0.0000    14.838  3.9406 ?       ?      0.000000       3.940638  
1 1 1 -11 -18 3  o 19.246  2.6767 3645.55    967.975   3645.55    967.975   0.0000     0.0000    19.246  2.6767 ?       ?      0.000000       2.676651  
1 1 1 -11 -18 4  o 42.410  2.4081 17423.33   1964.21   17423.33   1964.21   0.0000     0.0000    42.410  2.4081 ?       ?      0.000000       2.408136  
1 1 1 -11 -18 5  o 19.733  2.5671 3823.68    955.143   3823.68    955.143   0.0000     0.0000    19.733  2.5671 ?       ?      0.000000       2.567097  
1 1 1 -11 -18 6  o 21.187  2.6937 4404.37    1077.27   4404.37    1077.27   0.0000     0.0000    21.187  2.6937 ?       ?      0.000000       2.693690  
1 1 1 -11 -18 7  o 84.358  2.9246 68797.01   4757.28   68797.01   4757.28   0.0000     0.0000    84.358  2.9246 ?       ?      0.000000       2.924572  
1 1 1 -11 -18 8  o 17.715  2.6483 3097.28    878.257   3097.28    878.257   0.0000     0.0000    17.715  2.6483 ?       ?      0.000000       2.648316  
1 1 1 -11 -18 9  f 22.361  2.4614 4886.73    1045.36   4886.73    1045.36   0.0000     0.0000    22.361  2.4614 ?       ?      0.000000       2.461371  
1 1 1 -11 -18 10 o 14.841  2.7463 2195.12    758.144   2195.12    758.144   0.0000     0.0000    14.841  2.7463 ?       ?      0.000000       2.746278  
1 1 1 -11 -18 11 o 33.861  2.3858 11126.51   1550.16   11126.51   1550.16   0.0000     0.0000    33.861  2.3858 ?       ?      0.000000       2.385793  
1 1 1 -11 -18 12 o 9.1502  3.0257 766.745    621.772   766.745    621.772   0.0000     0.0000    9.1502  3.0257 ?       ?      0.000000       3.025703  
1 1 1 -11 -18 13 o 13.174  3.0972 1743.52    774.606   1743.52    774.606   0.0000     0.0000    13.174  3.0972 ?       ?      0.000000       3.097217  
1 1 1 -11 -18 14 o 45.891  2.4316 20393.01   2147.36   20393.01   2147.36   0.0000     0.0000    45.891  2.4316 ?       ?      0.000000       2.431626  
1 1 1 -11 -18 15 o 37.966  2.4543 13976.74   1789.86   13976.74   1789.86   0.0000     0.0000    37.966  2.4543 ?       ?      0.000000       2.454288  
1 1 1 -11 -18 16 o 18.065  2.6951 3220.75    911.555   3948.02    1382.30   2661.11    1212.58   19.897  3.7345 16.276  3.9074 3.621313       5.405011  
1 1 1 -11 -18 17 o 27.581  2.5702 7409.24    1353.26   10891.24   2018.51   4566.47    1823.84   33.435  3.1637 21.340  4.5637 12.09540       5.553062  
1 1 1 -11 -18 18 o 6.6711  2.6972 176.266    538.014   37.430     1410.59   199.901    582.010   10.003  4.2328 6.9673  2.8094 3.035798       5.080275  
1 1 1 -11 -18 19 o 19.476  2.7650 3736.19    1010.81   4453.06    1587.84   3247.72    1310.70   21.122  4.0398 17.994  3.8857 3.128275       5.605230  
1 1 1 -11 -18 20 f 23.723  2.6541 5502.16    1195.14   7828.48    1814.20   3718.55    1588.55   28.271  3.3905 19.242  4.3743 9.029139       5.534412  
1 1 1 -11 -18 21 o 15.981  3.1685 2553.21    943.292   4448.35    1552.15   1443.33    1187.82   21.122  3.9503 12.586  4.1827 8.536225       5.753280  
1 1 1 -11 -18 22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -18 23 o 24.629  3.4219 5969.79    1583.67   0.0000     0.0000    5969.79    1583.67   ?       ?      24.629  3.4219 0.000000       3.421865  
1 1 1 -11 -18 24 o 18.481  3.0741 3386.58    1058.62   3392.71    1540.14   3381.10    1457.51   18.377  4.3984 18.347  4.2039 0.3006935E-01  6.084274  
1 1 1 -11 -18 25 o 10.160  3.5104 896.249    837.234   1426.89    1258.26   474.649    1121.55   12.672  4.3057 9.8763  3.9279 2.795989       5.828135  
1 1 1 -11 -18 26 o 14.188  4.7107 1835.93    1506.67   1835.93    1506.67   0.0000     0.0000    14.188  4.7107 ?       ?      0.000000       4.710656  
1 1 1 -11 -18 27 o 14.071  4.4473 1878.60    1352.65   0.0000     0.0000    1878.60    1352.65   ?       ?      14.071  4.4473 0.000000       4.447291  
1 1 1 -11 -17 1  o 4.7227  2.1024 -156.2539  386.559   -156.2539  386.559   0.0000     0.0000    4.7227  2.1024 ?       ?      0.000000       2.102360  
1 1 1 -11 -17 2  o 16.150  3.8295 2620.24    1176.10   2620.24    1176.10   0.0000     0.0000    16.150  3.8295 ?       ?      0.000000       3.829464  
1 1 1 -11 -17 3  o 38.192  2.3786 14139.47   1745.67   14139.47   1745.67   0.0000     0.0000    38.192  2.3786 ?       ?      0.000000       2.378583  
1 1 1 -11 -17 4  o 35.989  2.3918 12561.53   1652.92   12561.53   1652.92   0.0000     0.0000    35.989  2.3918 ?       ?      0.000000       2.391818  
1 1 1 -11 -17 5  o 43.052  2.3793 17951.55   1970.53   17951.55   1970.53   0.0000     0.0000    43.052  2.3793 ?       ?      0.000000       2.379340  
1 1 1 -11 -17 6  o 47.977  2.4282 22283.31   2242.49   22283.31   2242.49   0.0000     0.0000    47.977  2.4282 ?       ?      0.000000       2.428175  
1 1 1 -11 -17 7  o 10.958  3.3063 1166.36    757.912   1166.36    757.912   0.0000     0.0000    10.958  3.3063 ?       ?      0.000000       3.306324  
1 1 1 -11 -17 8  o 36.466  2.3898 12895.29   1673.70   12895.29   1673.70   0.0000     0.0000    36.466  2.3898 ?       ?      0.000000       2.389804  
1 1 1 -11 -17 9  o 12.552  3.0559 1582.37    733.689   1582.37    733.689   0.0000     0.0000    12.552  3.0559 ?       ?      0.000000       3.055852  
1 1 1 -11 -17 10 o 15.028  3.1107 2262.03    873.038   2262.03    873.038   0.0000     0.0000    15.028  3.1107 ?       ?      0.000000       3.110685  
1 1 1 -11 -17 11 o 50.522  2.4705 24706.22   2403.13   24706.22   2403.13   0.0000     0.0000    50.522  2.4705 ?       ?      0.000000       2.470478  
1 1 1 -11 -17 12 o 10.974  3.2545 1177.19    739.153   1177.19    739.153   0.0000     0.0000    10.974  3.2545 ?       ?      0.000000       3.254461  
1 1 1 -11 -17 13 o 59.161  2.5740 33859.89   2933.82   33859.89   2933.82   0.0000     0.0000    59.161  2.5740 ?       ?      0.000000       2.574018  
1 1 1 -11 -17 14 o 33.048  2.4125 10602.54   1529.14   10602.54   1529.14   0.0000     0.0000    33.048  2.4125 ?       ?      0.000000       2.412510  
1 1 1 -11 -17 15 o 8.6737  3.2424 539.679    730.779   539.679    730.779   0.0000     0.0000    8.6737  3.2424 ?       ?      0.000000       3.242420  
1 1 1 -11 -17 16 o 45.729  2.3939 20247.25   2106.70   22404.55   2920.32   17906.34   3042.06   48.065  3.1637 42.903  3.7079 5.162071       4.874169  
1 1 1 -11 -17 17 o 24.375  2.3547 5790.43    1094.63   6944.01    1529.12   4577.95    1567.68   26.646  3.0251 21.437  3.9315 5.208296       4.960617  
1 1 1 -11 -17 18 o 34.599  2.4061 11615.25   1597.72   13856.82   2276.37   9438.81    2243.05   37.751  3.1511 31.031  3.8238 6.720097       4.954877  
1 1 1 -11 -17 19 o 34.707  2.1885 11677.49   1459.37   15383.71   1941.02   6858.00    2213.42   39.834  2.5364 26.277  4.5249 13.55634       5.187268  
1 1 1 -11 -17 20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -17 21 o 9.6162  3.3495 792.622    762.969   0.0000     0.0000    792.622    762.969   ?       ?      9.6162  3.3495 0.000000       3.349524  
1 1 1 -11 -17 22 o 7.9246  3.2212 227.944    772.101   812.451    1195.64   -190.1517  1011.22   10.919  4.1332 8.0363  3.4942 2.882961       5.412326  
1 1 1 -11 -17 23 o 23.811  2.4292 5531.48    1101.38   5009.74    1753.08   5871.70    1415.64   22.413  4.2045 24.469  3.0627 -2.055172      5.201719  
1 1 1 -11 -17 24 o 24.134  2.7707 5698.29    1267.98   8501.87    1816.35   3033.23    1770.91   29.495  3.2421 17.517  4.9927 11.97824       5.953065  
1 1 1 -11 -17 25 o 11.624  3.7538 1262.97    959.701   1771.57    1476.87   891.232    1262.62   13.975  4.6645 11.301  4.2541 2.673747       6.313075  
1 1 1 -11 -17 26 o 51.849  2.3142 26010.28   2311.45   25691.59   2977.81   26493.36   3666.30   51.494  3.0075 52.253  3.6563 -0.7586670     4.734280  
1 1 1 -11 -17 27 o 20.884  2.9194 4293.30    1145.30   4460.07    1582.03   4109.65    1660.19   21.141  4.0218 20.241  4.3750 0.9004478      5.942645  
1 1 1 -11 -17 28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -16 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -16 2  o 50.358  2.4556 24544.98   2380.92   24544.98   2380.92   0.0000     0.0000    50.358  2.4556 ?       ?      0.000000       2.455612  
1 1 1 -11 -16 3  o 55.848  2.5128 30178.05   2703.22   30178.05   2703.22   0.0000     0.0000    55.848  2.5128 ?       ?      0.000000       2.512805  
1 1 1 -11 -16 4  o 35.553  2.3881 12260.35   1630.17   12260.35   1630.17   0.0000     0.0000    35.553  2.3881 ?       ?      0.000000       2.388123  
1 1 1 -11 -16 5  o 56.517  2.5341 30905.25   2758.80   30905.25   2758.80   0.0000     0.0000    56.517  2.5341 ?       ?      0.000000       2.534059  
1 1 1 -11 -16 6  o 42.191  2.3918 17243.74   1940.89   17243.74   1940.89   0.0000     0.0000    42.191  2.3918 ?       ?      0.000000       2.391847  
1 1 1 -11 -16 7  o 40.665  2.4078 16023.50   1882.45   16023.50   1882.45   0.0000     0.0000    40.665  2.4078 ?       ?      0.000000       2.407817  
1 1 1 -11 -16 8  o 47.484  2.4554 21830.22   2244.02   21830.22   2244.02   0.0000     0.0000    47.484  2.4554 ?       ?      0.000000       2.455415  
1 1 1 -11 -16 9  o 63.433  2.6196 38919.21   3202.18   38919.21   3202.18   0.0000     0.0000    63.433  2.6196 ?       ?      0.000000       2.619629  
1 1 1 -11 -16 10 o 70.047  2.7218 47450.32   3674.93   47450.32   3674.93   0.0000     0.0000    70.047  2.7218 ?       ?      0.000000       2.721789  
1 1 1 -11 -16 11 o 20.979  2.7647 4323.56    1092.89   4323.56    1092.89   0.0000     0.0000    20.979  2.7647 ?       ?      0.000000       2.764692  
1 1 1 -11 -16 12 o 22.928  2.6865 5145.61    1167.01   5145.61    1167.01   0.0000     0.0000    22.928  2.6865 ?       ?      0.000000       2.686540  
1 1 1 -11 -16 13 o 90.403  3.0542 79006.75   5324.57   79006.75   5324.57   0.0000     0.0000    90.403  3.0542 ?       ?      0.000000       3.054180  
1 1 1 -11 -16 14 o 25.978  2.5507 6579.07    1263.16   6579.07    1263.16   0.0000     0.0000    25.978  2.5507 ?       ?      0.000000       2.550696  
1 1 1 -11 -16 15 o 17.611  2.5041 3055.03    827.682   3728.54    1169.13   2378.30    1171.92   19.390  3.2362 15.401  3.9283 3.989093       5.089675  
1 1 1 -11 -16 16 o 6.9961  2.6646 324.064    498.760   405.885    814.250   274.928    630.990   8.5845  3.3676 7.4324  2.9493 1.152144       4.476549  
1 1 1 -11 -16 17 o 38.246  1.9281 14160.54   1419.55   17886.70   2493.13   12373.00   1726.80   42.933  3.0263 35.707  2.5203 7.225346       3.938355  
1 1 1 -11 -16 18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -16 19 o 25.197  3.4083 6242.43    1616.05   0.0000     0.0000    6242.43    1616.05   ?       ?      25.197  3.4083 0.000000       3.408336  
1 1 1 -11 -16 20 o 6.6453  2.9227 -209.6375  725.422   298.340    1116.22   -581.0549  954.467   9.4596  3.8626 7.0874  3.2161 2.372202       5.026193  
1 1 1 -11 -16 21 o 55.288  2.3199 29568.02   2471.54   33072.02   3887.84   27191.56   3201.78   58.421  3.4615 52.973  3.1439 5.448170       4.676081  
1 1 1 -11 -16 22 o 38.502  2.5135 14375.51   1858.75   18361.34   2617.75   10322.49   2639.72   43.494  3.1376 32.409  4.3254 11.08432       5.343605  
1 1 1 -11 -16 23 o 13.655  3.6344 1863.61    975.246   2554.55    1519.35   1379.45    1271.84   16.096  4.6363 12.571  4.3273 3.524904       6.342026  
1 1 1 -11 -16 24 o 54.870  2.3196 29123.86   2452.49   32194.83   3184.55   24647.82   3844.66   57.671  2.8683 50.366  3.9852 7.305279       4.910063  
1 1 1 -11 -16 25 o 26.371  2.5248 6776.47    1270.12   6402.17    1689.25   7263.27    1926.47   25.508  3.5231 27.167  3.7737 -1.658506      5.162696  
1 1 1 -11 -16 26 o 11.777  3.7740 1303.96    971.313   1335.17    1489.80   1280.89    1281.01   12.926  4.6628 12.329  4.3368 0.5969973      6.367909  
1 1 1 -11 -16 27 f 10.697  3.7004 991.674    930.427   168.611    1466.13   1546.66    1203.92   10.427  4.3577 12.910  4.2071 -2.483110      6.057182  
1 1 1 -11 -16 28 o 30.323  2.3905 8933.85    1388.57   8495.32    1782.01   9611.69    2215.51   29.490  3.1791 31.328  3.7354 -1.837828      4.905111  
1 1 1 -11 -15 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -15 2  o 83.792  2.9234 67878.34   4723.44   67878.34   4723.44   0.0000     0.0000    83.792  2.9234 ?       ?      0.000000       2.923433  
1 1 1 -11 -15 3  o 80.554  4.1326 62822.29   6407.45   62822.29   6407.45   0.0000     0.0000    80.554  4.1326 ?       ?      0.000000       4.132597  
1 1 1 -11 -15 4  o 65.611  2.6546 41635.49   3356.68   41635.49   3356.68   0.0000     0.0000    65.611  2.6546 ?       ?      0.000000       2.654609  
1 1 1 -11 -15 5  o 43.643  2.3961 18447.29   2011.78   18447.29   2011.78   0.0000     0.0000    43.643  2.3961 ?       ?      0.000000       2.396113  
1 1 1 -11 -15 6  o 36.153  2.3748 12675.64   1648.92   12675.64   1648.92   0.0000     0.0000    36.153  2.3748 ?       ?      0.000000       2.374825  
1 1 1 -11 -15 7  o 17.213  2.8727 2938.54    921.344   2938.54    921.344   0.0000     0.0000    17.213  2.8727 ?       ?      0.000000       2.872729  
1 1 1 -11 -15 8  o 40.919  2.4179 16224.37   1902.22   16224.37   1902.22   0.0000     0.0000    40.919  2.4179 ?       ?      0.000000       2.417934  
1 1 1 -11 -15 9  o 58.024  2.5614 32573.74   2863.17   32573.74   2863.17   0.0000     0.0000    58.024  2.5614 ?       ?      0.000000       2.561402  
1 1 1 -11 -15 10 o 12.872  3.3884 1657.64    853.663   1657.64    853.663   0.0000     0.0000    12.872  3.3884 ?       ?      0.000000       3.388419  
1 1 1 -11 -15 11 o 33.563  2.5038 10937.64   1611.17   10937.64   1611.17   0.0000     0.0000    33.563  2.5038 ?       ?      0.000000       2.503777  
1 1 1 -11 -15 12 o 11.575  3.4969 1300.86    847.414   1300.86    847.414   0.0000     0.0000    11.575  3.4969 ?       ?      0.000000       3.496855  
1 1 1 -11 -15 13 o 69.263  2.7090 46393.96   3616.59   46393.96   3616.59   0.0000     0.0000    69.263  2.7090 ?       ?      0.000000       2.708997  
1 1 1 -11 -15 14 o 32.465  2.4220 10234.03   1507.56   10234.03   1507.56   0.0000     0.0000    32.465  2.4220 ?       ?      0.000000       2.421953  
1 1 1 -11 -15 15 o 18.504  2.7347 3377.94    947.880   4452.79    1453.58   2582.71    1250.29   21.168  3.6898 16.044  4.0387 5.124195       5.470471  
1 1 1 -11 -15 16 o 53.189  3.4780 27434.06   3552.93   27434.06   3552.93   0.0000     0.0000    53.189  3.4780 ?       ?      0.000000       3.477982  
1 1 1 -11 -15 17 o 9.8619  3.3454 865.919    759.578   0.0000     0.0000    865.919    759.578   ?       ?      9.8619  3.3454 0.000000       3.345446  
1 1 1 -11 -15 18 o 9.4276  2.9316 851.303    590.194   528.503    865.481   1131.89    806.914   9.1196  3.5009 10.908  3.4332 -1.788481      4.903409  
1 1 1 -11 -15 19 o 52.336  2.1158 26492.03   2134.09   28170.63   2669.51   23519.58   3552.35   53.952  2.5695 49.209  3.7666 4.742661       4.559574  
1 1 1 -11 -15 20 o 18.401  2.7787 3343.17    956.696   3628.42    1467.02   3132.09    1261.96   19.019  4.1140 17.671  3.8102 1.347683       5.607360  
1 1 1 -11 -15 21 o 23.518  2.5575 5404.06    1142.90   5844.22    1537.88   4861.06    1708.09   24.373  3.3563 22.076  4.1590 2.296354       5.344342  
1 1 1 -11 -15 22 o 40.772  2.1706 16097.19   1702.95   19160.16   2798.56   14296.11   2146.00   44.424  3.2853 38.367  2.9182 6.056889       4.394196  
1 1 1 -11 -15 23 o 47.027  2.2180 21402.41   2008.70   23596.74   2580.23   18026.56   3200.35   49.359  2.7173 43.032  3.8931 6.327812       4.747664  
1 1 1 -11 -15 24 o 44.486  1.9578 19146.54   1677.83   18214.75   2434.51   19989.52   2315.58   43.333  2.9263 45.422  2.6513 -2.088135      3.948725  
1 1 1 -11 -15 25 o 37.122  2.2422 13354.88   1599.91   13651.37   2047.42   12889.92   2563.96   37.492  2.8491 36.348  3.7043 1.143841       4.673221  
1 1 1 -11 -15 26 o 12.589  3.7671 1544.40    986.887   1631.54    1496.13   1477.28    1313.06   13.656  4.6937 12.914  4.3983 0.7422009      6.432408  
1 1 1 -11 -15 27 o 23.212  2.6323 5269.71    1159.21   4450.65    1595.75   6184.88    1686.79   21.113  4.0610 25.054  3.5885 -3.940985      5.419337  
1 1 1 -11 -15 28 o 42.616  2.2487 17585.07   1844.09   16505.91   2330.23   19393.54   3016.54   41.240  2.9453 44.677  3.5247 -3.437057      4.593295  
1 1 1 -11 -15 29 o 38.773  3.7038 14648.80   2739.70   0.0000     0.0000    14648.80   2739.70   ?       ?      38.773  3.7038 0.000000       3.703804  
1 1 1 -11 -14 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -14 2  o 81.803  2.9009 64696.69   4575.56   64696.69   4575.56   0.0000     0.0000    81.803  2.9009 ?       ?      0.000000       2.900914  
1 1 1 -11 -14 3  o 93.362  3.1223 84260.47   5621.54   84260.47   5621.54   0.0000     0.0000    93.362  3.1223 ?       ?      0.000000       3.122250  
1 1 1 -11 -14 4  o 53.438  2.4932 27633.59   2565.87   27633.59   2565.87   0.0000     0.0000    53.438  2.4932 ?       ?      0.000000       2.493197  
1 1 1 -11 -14 5  o 58.856  2.5771 33512.51   2922.09   33512.51   2922.09   0.0000     0.0000    58.856  2.5771 ?       ?      0.000000       2.577095  
1 1 1 -11 -14 6  o 55.957  2.5345 30296.53   2731.79   30296.53   2731.79   0.0000     0.0000    55.957  2.5345 ?       ?      0.000000       2.534516  
1 1 1 -11 -14 7  o 80.481  2.8815 62624.84   4471.39   62624.84   4471.39   0.0000     0.0000    80.481  2.8815 ?       ?      0.000000       2.881501  
1 1 1 -11 -14 8  o 79.700  2.8789 61415.94   4423.87   61415.94   4423.87   0.0000     0.0000    79.700  2.8789 ?       ?      0.000000       2.878915  
1 1 1 -11 -14 9  o 54.027  2.5106 28245.95   2612.35   28245.95   2612.35   0.0000     0.0000    54.027  2.5106 ?       ?      0.000000       2.510617  
1 1 1 -11 -14 10 o 38.195  2.4408 14144.17   1790.97   14144.17   1790.97   0.0000     0.0000    38.195  2.4408 ?       ?      0.000000       2.440810  
1 1 1 -11 -14 11 o 79.971  2.8759 61833.73   4434.32   61833.73   4434.32   0.0000     0.0000    79.971  2.8759 ?       ?      0.000000       2.875893  
1 1 1 -11 -14 12 o 27.791  2.5593 7521.03    1358.19   7521.03    1358.19   0.0000     0.0000    27.791  2.5593 ?       ?      0.000000       2.559330  
1 1 1 -11 -14 13 o 58.309  2.5808 32894.28   2898.95   32894.28   2898.95   0.0000     0.0000    58.309  2.5808 ?       ?      0.000000       2.580793  
1 1 1 -11 -14 14 o 24.111  3.7913 5749.83    1707.12   5749.83    1707.12   0.0000     0.0000    24.111  3.7913 ?       ?      0.000000       3.791252  
1 1 1 -11 -14 15 o 30.367  3.3550 9013.29    1934.80   0.0000     0.0000    9013.29    1934.80   ?       ?      30.367  3.3550 0.000000       3.354991  
1 1 1 -11 -14 16 o 65.903  2.6997 42008.48   3428.65   52695.56   4797.06   30847.24   4902.33   73.796  3.3749 56.338  4.5443 17.45828       5.660482  
1 1 1 -11 -14 17 o 18.472  2.5063 3355.21    871.021   3725.54    1204.82   2949.74    1260.69   19.367  3.3421 17.138  3.8975 2.229252       5.134208  
1 1 1 -11 -14 18 o 6.2844  2.5406 156.643    477.304   324.598    689.091   1.7475     661.759   7.8400  3.0912 6.8108  2.8913 1.029151       4.232630  
1 1 1 -11 -14 19 o 22.428  1.9559 4894.10    838.684   5359.98    1449.70   4659.74    1028.22   23.328  3.3108 21.827  2.4834 1.501215       4.138679  
1 1 1 -11 -14 20 o 11.737  2.9122 1383.05    656.951   958.462    937.557   1792.61    920.808   10.612  3.7119 13.385  3.5171 -2.772676      5.113561  
1 1 1 -11 -14 21 o 28.144  2.5804 7712.56    1386.90   8399.65    1954.31   7015.46    1968.50   29.282  3.5268 26.667  3.9409 2.614985       5.288556  
1 1 1 -11 -14 22 o 50.928  2.5300 25106.44   2480.51   28532.45   3459.75   21482.53   3558.27   54.257  3.3177 47.001  3.9568 7.256199       5.163686  
1 1 1 -11 -14 23 o 33.622  2.5241 10977.17   1626.98   12371.40   2295.22   9569.06    2306.61   35.634  3.3755 31.237  3.9090 4.397789       5.164697  
1 1 1 -11 -14 24 o 47.269  2.5252 21636.83   2296.77   23218.73   3199.98   19956.04   3298.50   48.918  3.4086 45.301  3.8054 3.616600       5.108812  
1 1 1 -11 -14 25 o 25.853  2.5667 6517.46    1264.58   6425.31    1692.17   6634.02    1903.14   25.555  3.5224 25.919  3.9248 -0.3641872     5.273578  
1 1 1 -11 -14 26 o 61.787  2.4551 36921.61   2923.72   34523.05   3822.27   40304.09   4539.04   59.701  3.3284 64.503  3.6588 -4.801685      4.946229  
1 1 1 -11 -14 27 o 28.595  2.4669 7954.21    1349.00   9557.52    2020.79   6665.36    1811.82   31.277  3.4002 26.011  3.7120 5.265491       5.033920  
1 1 1 -11 -14 28 o 47.932  2.5283 22245.91   2332.06   23148.06   3213.49   21242.16   3389.61   48.842  3.4287 46.750  3.7868 2.091843       5.108377  
1 1 1 -11 -14 29 o 23.035  2.8709 5203.27    1249.51   5119.04    1711.10   5299.49    1828.93   22.683  4.0550 23.060  4.2638 -0.3778248     5.884137  
1 1 1 -11 -14 30 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -13 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -13 2  o 78.211  2.8465 59143.48   4292.18   59143.48   4292.18   0.0000     0.0000    78.211  2.8465 ?       ?      0.000000       2.846476  
1 1 1 -11 -13 3  o 35.825  2.3897 12447.70   1643.85   12447.70   1643.85   0.0000     0.0000    35.825  2.3897 ?       ?      0.000000       2.389694  
1 1 1 -11 -13 4  o 82.132  2.9136 65218.54   4614.00   65218.54   4614.00   0.0000     0.0000    82.132  2.9136 ?       ?      0.000000       2.913558  
1 1 1 -11 -13 5  o 109.137 3.4131 115125.60  7184.93   115125.60  7184.93   0.0000     0.0000    109.137 3.4131 ?       ?      0.000000       3.413133  
1 1 1 -11 -13 6  o 24.875  2.5967 6040.12    1229.09   6040.12    1229.09   0.0000     0.0000    24.875  2.5967 ?       ?      0.000000       2.596687  
1 1 1 -11 -13 7  o 120.749 3.6471 140917.00  8494.94   140917.00  8494.94   0.0000     0.0000    120.749 3.6471 ?       ?      0.000000       3.647078  
1 1 1 -11 -13 8  o 108.177 3.3933 113108.90  7080.31   113108.90  7080.31   0.0000     0.0000    108.177 3.3933 ?       ?      0.000000       3.393320  
1 1 1 -11 -13 9  o 13.883  3.3558 1936.05    889.655   1936.05    889.655   0.0000     0.0000    13.883  3.3558 ?       ?      0.000000       3.355755  
1 1 1 -11 -13 10 o 75.903  2.8214 55707.42   4128.52   55707.42   4128.52   0.0000     0.0000    75.903  2.8214 ?       ?      0.000000       2.821397  
1 1 1 -11 -13 11 o 115.463 3.5349 128851.50  7872.85   128851.50  7872.85   0.0000     0.0000    115.463 3.5349 ?       ?      0.000000       3.534862  
1 1 1 -11 -13 12 o 102.380 3.2773 101315.80  6471.43   101315.80  6471.43   0.0000     0.0000    102.380 3.2773 ?       ?      0.000000       3.277285  
1 1 1 -11 -13 13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -13 14 o 77.968  2.8888 58779.29   4342.22   77683.69   6096.90   39319.99   6185.73   89.625  3.5294 63.610  5.0775 26.01455       6.183671  
1 1 1 -11 -13 15 o 22.245  2.3989 4833.93    1014.28   4526.50    1405.83   5167.71    1464.82   21.369  3.5297 22.882  3.4195 -1.513277      4.914425  
1 1 1 -11 -13 16 o 8.9503  2.8803 750.781    565.349   634.354    793.815   870.617    805.358   9.1898  3.3899 9.9936  3.4434 -0.8038111     4.831977  
1 1 1 -11 -13 17 o 52.586  2.1443 26745.72   2173.06   28951.00   3508.96   25373.79   2767.65   54.654  3.3405 51.185  2.8107 3.469471       4.365614  
1 1 1 -11 -13 18 o 59.285  2.2654 33988.29   2588.93   35629.94   3295.40   31341.44   4184.39   60.679  2.8199 56.843  3.8342 3.836525       4.759506  
1 1 1 -11 -13 19 o 89.432  2.9870 77316.21   5151.65   77370.40   7088.63   77255.55   7499.82   89.419  4.1160 89.341  4.3600 0.7810974E-01  5.995890  
1 1 1 -11 -13 20 o 13.635  2.6588 1857.25    674.935   2661.88    1057.17   1303.62    876.907   16.294  3.4662 11.626  3.5663 4.667911       4.973233  
1 1 1 -11 -13 21 o 13.657  2.8683 1869.23    732.402   2364.43    1039.75   1381.52    1031.84   15.341  3.5758 12.127  3.8901 3.214266       5.283892  
1 1 1 -11 -13 22 o 79.607  2.8896 61273.76   4435.02   65099.18   6188.16   57233.60   6359.49   82.015  3.9183 76.868  4.3011 5.146675       5.818301  
1 1 1 -11 -13 23 o 63.153  2.6580 38579.87   3234.56   43345.17   4510.44   33534.53   4641.08   66.908  3.5029 58.788  4.1139 8.120140       5.403196  
1 1 1 -11 -13 24 o 23.472  2.8368 5397.40    1259.82   7548.80    1769.89   3187.80    1793.67   27.756  3.3708 17.918  4.9964 9.838604       6.027131  
1 1 1 -11 -13 25 o 53.188  2.3224 27369.11   2379.73   25569.05   3060.31   30122.44   3784.88   51.365  3.0995 55.741  3.5342 -4.375797      4.700796  
1 1 1 -11 -13 26 o 94.443  3.1250 86220.96   5691.86   80119.54   7939.57   92672.43   8164.13   90.977  4.5332 97.870  4.3302 -6.893417      6.269014  
1 1 1 -11 -13 27 o 78.267  2.7526 59223.76   4154.04   60519.13   6024.78   58049.87   5735.30   79.068  3.9581 77.440  3.8470 1.628380       5.519636  
1 1 1 -11 -13 28 o 36.620  2.5268 13010.92   1776.01   12913.90   2441.22   13119.99   2588.55   36.401  3.5164 36.674  3.7056 -0.2733688     5.108488  
1 1 1 -11 -13 29 o 35.861  2.5293 12479.89   1740.46   12966.55   2390.63   11931.03   2538.81   36.484  3.4334 34.942  3.8246 1.541153       5.139644  
1 1 1 -11 -13 30 o 10.945  4.2426 718.299    1280.01   0.0000     0.0000    718.299    1280.01   ?       ?      10.945  4.2426 0.000000       4.242620  
1 1 1 -11 -12 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -12 2  o 103.399 3.3075 103342.00  6596.11   103342.00  6596.11   0.0000     0.0000    103.399 3.3075 ?       ?      0.000000       3.307507  
1 1 1 -11 -12 3  o 77.851  2.8522 58602.32   4280.98   58602.32   4280.98   0.0000     0.0000    77.851  2.8522 ?       ?      0.000000       2.852216  
1 1 1 -11 -12 4  o 82.699  2.9355 66122.37   4680.79   66122.37   4680.79   0.0000     0.0000    82.699  2.9355 ?       ?      0.000000       2.935469  
1 1 1 -11 -12 5  o 155.197 4.3825 232763.20  13122.06  232763.20  13122.06  0.0000     0.0000    155.197 4.3825 ?       ?      0.000000       4.382514  
1 1 1 -11 -12 6  o 38.482  2.3949 14355.05   1771.04   14355.05   1771.04   0.0000     0.0000    38.482  2.3949 ?       ?      0.000000       2.394928  
1 1 1 -11 -12 7  o 140.621 4.0595 191099.70  11012.80  191099.70  11012.80  0.0000     0.0000    140.621 4.0595 ?       ?      0.000000       4.059510  
1 1 1 -11 -12 8  o 96.553  3.1733 90114.85   5908.95   90114.85   5908.95   0.0000     0.0000    96.553  3.1733 ?       ?      0.000000       3.173268  
1 1 1 -11 -12 9  o 113.624 3.5055 124783.30  7683.08   124783.30  7683.08   0.0000     0.0000    113.624 3.5055 ?       ?      0.000000       3.505532  
1 1 1 -11 -12 10 o 115.260 3.5368 128401.30  7863.38   128401.30  7863.38   0.0000     0.0000    115.260 3.5368 ?       ?      0.000000       3.536824  
1 1 1 -11 -12 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -12 12 f 60.344  2.6182 35228.00   3043.96   35228.00   3043.96   0.0000     0.0000    60.344  2.6182 ?       ?      0.000000       2.618229  
1 1 1 -11 -12 13 o 59.143  2.5415 33838.36   2896.02   33838.36   2896.02   0.0000     0.0000    59.143  2.5415 ?       ?      0.000000       2.541457  
1 1 1 -11 -12 14 o 31.580  2.3499 9683.08    1422.86   12302.65   1980.19   6886.80    2045.89   35.576  2.9075 26.387  4.1518 9.188892       5.068657  
1 1 1 -11 -12 15 o 14.650  2.7752 2141.33    756.438   2400.37    1055.46   1867.76    1084.66   15.457  3.6026 13.741  3.9044 1.716516       5.312550  
1 1 1 -11 -12 16 o 28.112  1.6021 7655.71    866.193   8854.97    1225.10   6456.94    1224.86   30.209  2.1133 25.738  2.4955 4.470381       3.270066  
1 1 1 -11 -12 17 o 180.788 4.9518 315838.91  17272.49  320251.50  24300.23  311333.09  24555.76  181.983 6.9270 179.421 7.1008 2.562363       9.919912  
1 1 1 -11 -12 18 o 50.211  2.4523 24402.19   2370.75   26275.90   3282.42   22358.80   3427.81   52.062  3.2814 47.975  3.7290 4.086510       4.967204  
1 1 1 -11 -12 19 o 31.200  2.3318 9452.27    1394.85   9435.53    1926.82   9470.71    2021.84   31.089  3.2575 31.131  3.4192 -0.4121208E-01 4.722569  
1 1 1 -11 -12 20 o 66.889  2.2526 43251.18   2905.70   40816.80   4094.30   45721.52   4124.43   64.933  3.2756 68.741  3.1149 -3.807533      4.520199  
1 1 1 -11 -12 21 o 107.092 3.3679 110851.10  6956.81   115506.60  9730.45   105983.00  9950.05   109.274 4.6214 104.649 4.9373 4.624611       6.762656  
1 1 1 -11 -12 22 o 77.633  2.8708 58276.00   4296.70   69968.63   6024.77   46173.40   6129.48   85.045  3.6770 68.996  4.6269 16.04886       5.910025  
1 1 1 -11 -12 23 o 60.303  2.6098 35179.98   3032.09   35468.76   4223.42   34872.81   4355.70   60.498  3.6316 59.977  3.7797 0.5213928      5.241630  
1 1 1 -11 -12 24 o 26.170  2.4685 6671.84    1232.84   6085.90    1608.19   7506.97    1919.95   24.869  3.4405 27.638  3.6891 -2.768801      5.044479  
1 1 1 -11 -12 25 o 61.195  2.6278 36227.27   3098.32   34095.95   4310.03   38506.46   4457.05   59.302  3.7831 63.042  3.6769 -3.739891      5.275548  
1 1 1 -11 -12 26 o 30.687  2.5903 9158.01    1520.79   9121.39    2125.33   9196.43    2177.04   30.514  3.6809 30.631  3.7589 -0.1176662     5.261011  
1 1 1 -11 -12 27 o 43.552  2.2556 18364.70   1890.68   21382.36   2960.75   16286.78   2456.86   46.942  3.2867 40.950  3.1304 5.992619       4.538925  
1 1 1 -11 -12 28 o 39.349  2.0332 14991.08   1539.84   14479.95   2155.80   15523.48   2200.21   38.615  2.9123 39.993  2.8678 -1.378082      4.087269  
1 1 1 -11 -12 29 o 20.776  2.9237 4250.19    1140.67   4447.55    1602.23   4047.37    1624.30   21.104  4.0789 20.089  4.3155 1.014971       5.938131  
1 1 1 -11 -12 30 o 35.454  2.2463 12186.40   1530.11   12010.14   2345.96   12316.89   2018.57   35.093  3.5086 35.592  2.9636 -0.4993248     4.592719  
1 1 1 -11 -11 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -11 2  o 93.214  4.4374 84090.70   7965.12   84090.70   7965.12   0.0000     0.0000    93.214  4.4374 ?       ?      0.000000       4.437402  
1 1 1 -11 -11 3  o 59.564  2.5853 34322.73   2966.78   34322.73   2966.78   0.0000     0.0000    59.564  2.5853 ?       ?      0.000000       2.585285  
1 1 1 -11 -11 4  o 116.823 3.5722 131904.30  8049.78   131904.30  8049.78   0.0000     0.0000    116.823 3.5722 ?       ?      0.000000       3.572219  
1 1 1 -11 -11 5  o 94.420  3.1401 86180.33   5717.77   86180.33   5717.77   0.0000     0.0000    94.420  3.1401 ?       ?      0.000000       3.140055  
1 1 1 -11 -11 6  o 49.596  2.4994 23812.17   2386.27   23812.17   2386.27   0.0000     0.0000    49.596  2.4994 ?       ?      0.000000       2.499447  
1 1 1 -11 -11 7  o 83.842  2.9457 67960.30   4762.19   67960.30   4762.19   0.0000     0.0000    83.842  2.9457 ?       ?      0.000000       2.945728  
1 1 1 -11 -11 8  o 69.386  2.7160 46559.30   3632.34   46559.30   3632.34   0.0000     0.0000    69.386  2.7160 ?       ?      0.000000       2.715972  
1 1 1 -11 -11 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -11 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -11 11 o 121.072 3.6408 141670.70  8503.15   141670.70  8503.15   0.0000     0.0000    121.072 3.6408 ?       ?      0.000000       3.640825  
1 1 1 -11 -11 12 o 148.710 4.2290 213714.30  12132.99  213714.30  12132.99  0.0000     0.0000    148.710 4.2290 ?       ?      0.000000       4.229002  
1 1 1 -11 -11 13 f 52.001  2.4548 26169.12   2458.27   26169.12   2458.27   0.0000     0.0000    52.001  2.4548 ?       ?      0.000000       2.454805  
1 1 1 -11 -11 14 o 43.688  2.4121 18485.96   2027.16   23171.04   2824.32   13507.71   2911.34   48.894  3.0056 37.174  4.1247 11.72024       5.103622  
1 1 1 -11 -11 15 o 41.512  1.9190 16675.32   1534.31   17505.55   1863.28   14926.72   2704.12   42.517  2.2776 39.150  3.6174 3.366894       4.274679  
1 1 1 -11 -11 16 o 87.515  2.9423 74038.20   4965.67   81754.59   7149.32   66845.98   6902.23   91.926  4.0370 83.091  4.3162 8.835144       5.909872  
1 1 1 -11 -11 17 o 68.666  2.6902 45598.63   3560.53   44198.98   4952.41   47096.13   5122.62   67.549  3.8119 69.734  3.8184 -2.185173      5.395402  
1 1 1 -11 -11 18 o 85.942  2.9754 71405.53   4930.88   72890.27   6875.99   69833.66   7074.88   86.786  4.1143 84.932  4.3277 1.853912       5.971283  
1 1 1 -11 -11 19 o 101.554 3.2662 99689.00   6397.49   104919.20  8939.50   94198.41   9159.33   104.143 4.4551 98.651  4.8222 5.491623       6.565199  
1 1 1 -11 -11 20 o 79.555  2.7401 61185.46   4203.58   65901.20   6148.51   57046.80   5760.02   82.522  3.8688 76.764  3.8982 5.758240       5.492149  
1 1 1 -11 -11 21 f 17.031  2.3474 2853.81    751.566   2393.84    959.510   3584.02    1208.95   15.450  3.3151 18.975  3.4251 -3.525285      4.766707  
1 1 1 -11 -11 22 f 73.224  2.7519 51847.02   3884.62   53587.68   5405.86   49988.47   5585.93   74.400  3.7747 71.837  4.0427 2.563210       5.530994  
1 1 1 -11 -11 23 o 44.086  2.4878 18826.91   2109.51   21601.44   2943.65   15897.68   3024.60   47.186  3.2502 40.385  3.9276 6.800804       5.098004  
1 1 1 -11 -11 24 f 82.153  2.7278 65242.09   4321.84   61093.57   6111.35   69392.35   6112.64   79.442  3.9963 84.690  3.7467 -5.248047      5.477929  
1 1 1 -11 -11 25 o 39.096  2.4813 14818.83   1863.78   12895.27   2589.24   16887.19   2684.92   36.352  3.7416 41.684  3.3638 -5.332092      5.031383  
1 1 1 -11 -11 26 o 27.995  2.6451 7635.42    1413.14   8520.49    1984.41   6724.80    2012.86   29.492  3.5559 26.070  4.1359 3.421810       5.454373  
1 1 1 -11 -11 27 o 25.451  2.5512 6317.49    1237.03   7484.04    1653.85   4836.04    1863.75   27.661  3.1522 21.974  4.5420 5.686649       5.528646  
1 1 1 -11 -11 28 o 19.483  3.0564 3754.07    1112.20   3796.74    1565.36   3710.57    1580.53   19.450  4.2835 19.222  4.3585 0.2281342      6.111066  
1 1 1 -11 -11 29 o 19.340  3.0762 3701.18    1110.48   4386.51    1554.69   2987.33    1586.72   20.967  3.9852 17.298  4.6500 3.668154       6.124137  
1 1 1 -11 -11 30 o 61.967  2.4507 37136.26   2927.06   35089.42   3818.03   40054.31   4558.73   60.192  3.2971 64.300  3.6866 -4.108330      4.945906  
1 1 1 -11 -11 31 o 31.183  3.7352 9524.25    2204.73   0.0000     0.0000    9524.25    2204.73   ?       ?      31.183  3.7352 0.000000       3.735250  
1 1 1 -11 -10 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -10 2  o 155.072 6.2235 232576.20  18599.96  232576.20  18599.96  0.0000     0.0000    155.072 6.2235 ?       ?      0.000000       6.223461  
1 1 1 -11 -10 3  o 56.172  2.5462 30529.98   2754.93   30529.98   2754.93   0.0000     0.0000    56.172  2.5462 ?       ?      0.000000       2.546204  
1 1 1 -11 -10 4  o 132.824 3.9111 170501.70  10021.39  170501.70  10021.39  0.0000     0.0000    132.824 3.9111 ?       ?      0.000000       3.911068  
1 1 1 -11 -10 5  o 148.831 4.2461 214062.00  12191.79  214062.00  12191.79  0.0000     0.0000    148.831 4.2461 ?       ?      0.000000       4.246083  
1 1 1 -11 -10 6  o 52.631  2.5109 26808.21   2544.75   26808.21   2544.75   0.0000     0.0000    52.631  2.5109 ?       ?      0.000000       2.510896  
1 1 1 -11 -10 7  o 126.884 3.7724 155595.30  9233.58   155595.30  9233.58   0.0000     0.0000    126.884 3.7724 ?       ?      0.000000       3.772388  
1 1 1 -11 -10 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -10 9  o 36.038  2.3187 12592.76   1605.22   12592.76   1605.22   0.0000     0.0000    36.038  2.3187 ?       ?      0.000000       2.318736  
1 1 1 -11 -10 10 o 80.393  2.8698 62486.99   4448.32   62486.99   4448.32   0.0000     0.0000    80.393  2.8698 ?       ?      0.000000       2.869755  
1 1 1 -11 -10 11 o 64.143  2.6112 39793.68   3227.87   39793.68   3227.87   0.0000     0.0000    64.143  2.6112 ?       ?      0.000000       2.611243  
1 1 1 -11 -10 12 o 110.459 3.4276 117929.60  7302.88   117929.60  7302.88   0.0000     0.0000    110.459 3.4276 ?       ?      0.000000       3.427583  
1 1 1 -11 -10 13 o 146.706 4.1839 207992.50  11841.79  207992.50  11841.79  0.0000     0.0000    146.706 4.1839 ?       ?      0.000000       4.183928  
1 1 1 -11 -10 14 o 134.750 4.0890 175492.59  10628.47  167481.20  15632.50  182379.41  14493.84  131.555 6.1703 137.323 5.4762 -5.768326      8.249940  
1 1 1 -11 -10 15 o 88.510  3.0237 75734.16   5160.94   73567.65   7218.75   77999.32   7381.29   87.180  4.3009 89.775  4.2697 -2.595123      6.060348  
1 1 1 -11 -10 16 o 47.042  2.0016 21407.14   1814.27   20681.77   2997.84   21826.34   2279.00   46.156  3.3868 47.478  2.4943 -1.321983      4.206150  
1 1 1 -11 -10 17 o 95.518  3.1421 88193.97   5788.10   83687.77   8088.94   92922.20   8285.83   92.986  4.5180 98.000  4.3892 -5.013374      6.298986  
1 1 1 -11 -10 18 o 51.035  2.4786 25209.21   2435.61   30208.54   3380.06   19809.77   3512.72   55.844  3.1469 45.110  4.0761 10.73387       5.149509  
1 1 1 -11 -10 19 o 71.675  2.7342 49678.45   3777.67   52224.21   5266.17   46979.71   5422.10   73.448  3.7248 69.634  4.0494 3.813583       5.502020  
1 1 1 -11 -10 20 o 46.605  2.4073 21029.57   2159.38   21779.16   2988.02   20210.10   3124.19   47.378  3.2860 45.609  3.5755 1.768852       4.856165  
1 1 1 -11 -10 21 o 50.590  2.1148 24756.39   2061.57   23394.98   2564.41   27243.79   3466.30   49.147  2.7123 53.008  3.4041 -3.860390      4.352522  
1 1 1 -11 -10 22 o 77.623  2.6851 58251.29   4019.06   61564.70   5907.81   55396.72   5483.51   79.756  3.8470 75.649  3.7652 4.106346       5.382940  
1 1 1 -11 -10 23 o 31.536  2.4590 9661.65    1485.80   11315.77   2156.40   8166.59    2050.10   34.071  3.3193 28.837  3.7716 5.234819       5.024199  
1 1 1 -11 -10 24 o 30.449  2.5318 9014.43    1475.36   9473.14    2073.00   8543.61    2100.21   31.125  3.5099 29.506  3.7719 1.618860       5.152348  
1 1 1 -11 -10 25 o 35.186  2.4885 12014.73   1680.11   9515.16    2326.85   14737.44   2428.48   31.141  3.9584 38.931  3.2600 -7.789845      5.127991  
1 1 1 -11 -10 26 f 27.268  2.4822 7239.10    1292.83   6675.88    1716.34   7977.77    1965.57   26.061  3.4985 28.511  3.6537 -2.450008      5.058602  
1 1 1 -11 -10 27 o 29.859  2.5857 8673.28    1476.32   9247.43    2063.28   8070.96    2113.29   30.743  3.5397 28.645  3.9232 2.098812       5.284011  
1 1 1 -11 -10 28 o 16.943  4.4435 2872.92    1471.60   0.0000     0.0000    2872.92    1471.60   ?       ?      16.943  4.4435 0.000000       4.443472  
1 1 1 -11 -10 29 o 21.767  2.7634 4648.81    1135.52   4765.19    1536.31   4508.68    1685.81   21.905  3.7675 21.231  4.2599 0.6741467      5.686966  
1 1 1 -11 -10 30 o 38.138  2.4888 14104.90   1823.06   15613.54   2517.61   12441.78   2643.37   40.077  3.2815 35.683  3.8993 4.394207       5.096344  
1 1 1 -11 -10 31 o 52.191  2.5307 26363.64   2543.12   26582.02   3512.22   26122.96   3687.18   52.351  3.4939 51.881  3.7045 0.4706459      5.092219  
1 1 1 -11 -9  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -9  2  o 100.618 4.6396 97965.70   8991.19   97965.70   8991.19   0.0000     0.0000    100.618 4.6396 ?       ?      0.000000       4.639616  
1 1 1 -11 -9  3  o 124.000 3.7272 148605.91  8915.43   148605.91  8915.43   0.0000     0.0000    124.000 3.7272 ?       ?      0.000000       3.727209  
1 1 1 -11 -9  4  o 54.751  2.5332 29008.18   2671.27   29008.18   2671.27   0.0000     0.0000    54.751  2.5332 ?       ?      0.000000       2.533208  
1 1 1 -11 -9  5  o 109.526 3.4306 115947.10  7247.46   115947.10  7247.46   0.0000     0.0000    109.526 3.4306 ?       ?      0.000000       3.430637  
1 1 1 -11 -9  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -9  7  o 110.460 3.4435 117932.30  7336.74   117932.30  7336.74   0.0000     0.0000    110.460 3.4435 ?       ?      0.000000       3.443488  
1 1 1 -11 -9  8  o 104.776 3.3183 106110.00  6705.86   106110.00  6705.86   0.0000     0.0000    104.776 3.3183 ?       ?      0.000000       3.318272  
1 1 1 -11 -9  9  o 57.615  2.5242 32114.51   2801.79   32114.51   2801.79   0.0000     0.0000    57.615  2.5242 ?       ?      0.000000       2.524220  
1 1 1 -11 -9  10 o 85.387  2.9557 70485.51   4866.54   70485.51   4866.54   0.0000     0.0000    85.387  2.9557 ?       ?      0.000000       2.955673  
1 1 1 -11 -9  11 o 93.428  3.0989 84378.20   5583.54   84378.20   5583.54   0.0000     0.0000    93.428  3.0989 ?       ?      0.000000       3.098881  
1 1 1 -11 -9  12 o 39.026  2.3369 14759.17   1753.19   14759.17   1753.19   0.0000     0.0000    39.026  2.3369 ?       ?      0.000000       2.336892  
1 1 1 -11 -9  13 o 19.025  2.5008 3555.10    896.582   3555.10    896.582   0.0000     0.0000    19.025  2.5008 ?       ?      0.000000       2.500817  
1 1 1 -11 -9  14 o 20.003  2.5262 3925.00    954.125   4665.38    1339.47   3162.40    1359.42   21.736  3.2942 17.744  4.0559 3.991636       5.225076  
1 1 1 -11 -9  15 o 54.194  2.5107 28420.46   2620.57   30394.56   3653.03   26327.47   3761.42   56.002  3.3936 52.080  3.7652 3.921619       5.068900  
1 1 1 -11 -9  16 o 134.979 3.9419 176077.20  10264.56  175340.20  14417.66  176834.80  14616.95  134.639 5.5568 135.210 5.6100 -0.5713806     7.896225  
1 1 1 -11 -9  17 o 48.363  1.8122 22617.04   1689.55   21987.29   2383.46   23253.09   2395.36   47.648  2.6001 49.007  2.5396 -1.359474      3.634558  
1 1 1 -11 -9  18 o 120.048 3.7196 139292.20  8613.03   155290.09  11803.52  121072.80  12596.42  126.723 4.8319 111.823 5.8533 14.90082       7.590068  
1 1 1 -11 -9  19 o 56.886  1.9906 31285.41   2183.45   28043.13   3074.38   34585.20   3101.52   53.809  2.9700 59.787  2.6931 -5.978031      4.009248  
1 1 1 -11 -9  20 o 34.014  2.3358 11224.13   1524.99   10838.67   2109.20   11646.34   2207.48   33.338  3.3201 34.567  3.3486 -1.228966      4.715530  
1 1 1 -11 -9  21 o 18.255  2.2423 3266.37    773.928   2518.73    968.901   4584.24    1286.37   15.859  3.2721 21.557  3.1858 -5.697807      4.566864  
1 1 1 -11 -9  22 o 26.417  2.3351 6791.27    1179.07   5938.20    1629.40   7728.97    1708.31   24.547  3.5394 28.110  3.2040 -3.563335      4.774160  
1 1 1 -11 -9  23 o 17.743  2.3213 3091.95    776.374   2452.08    999.805   4063.79    1232.17   15.633  3.4080 20.260  3.2599 -4.626762      4.716094  
1 1 1 -11 -9  24 o 97.592  3.2040 92065.80   6030.35   100187.90  8430.22   83554.77   8629.68   101.770 4.2990 92.897  4.8268 8.873512       6.463677  
1 1 1 -11 -9  25 o 19.606  2.8768 3791.02    1056.87   3655.01    1478.10   3933.29    1511.74   19.088  4.1299 19.819  4.0857 -0.7304287     5.809350  
1 1 1 -11 -9  26 o 73.225  2.5929 51839.83   3660.86   50157.61   5435.33   53236.59   4952.73   71.965  3.9257 74.171  3.4673 -2.205177      5.237681  
1 1 1 -11 -9  27 o 54.030  2.5513 28251.54   2654.59   29635.09   3685.10   26759.19   3827.25   55.290  3.4687 52.505  3.8002 2.785301       5.145200  
1 1 1 -11 -9  28 o 40.067  2.4769 15561.00   1907.22   15902.98   2641.56   15188.60   2756.54   40.439  3.4143 39.492  3.6558 0.9469414      5.002274  
1 1 1 -11 -9  29 o 18.720  3.1043 3474.54    1083.01   3776.78    1516.03   3159.56    1547.66   19.406  4.1696 17.749  4.5075 1.656824       6.140281  
1 1 1 -11 -9  30 o 18.877  2.7986 3515.70    989.374   3383.10    1466.87   3626.37    1340.08   18.352  4.2262 19.045  3.7769 -0.6933880     5.667977  
1 1 1 -11 -9  31 o 24.393  2.6790 5814.77    1241.28   6602.09    1750.60   5018.67    1760.32   25.901  3.5967 22.432  4.2182 3.468569       5.543451  
1 1 1 -11 -8  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -8  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -8  3  f 136.212 5.6516 179464.00  14834.57  179464.00  14834.57  0.0000     0.0000    136.212 5.6516 ?       ?      0.000000       5.651639  
1 1 1 -11 -8  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -8  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -8  6  o 85.160  2.9594 70112.68   4859.77   70112.68   4859.77   0.0000     0.0000    85.160  2.9594 ?       ?      0.000000       2.959444  
1 1 1 -11 -8  7  o 117.245 3.5727 132859.30  8080.02   132859.30  8080.02   0.0000     0.0000    117.245 3.5727 ?       ?      0.000000       3.572691  
1 1 1 -11 -8  8  o 142.551 4.1014 196380.70  11279.35  196380.70  11279.35  0.0000     0.0000    142.551 4.1014 ?       ?      0.000000       4.101438  
1 1 1 -11 -8  9  o 102.498 3.2755 101547.90  6475.41   101547.90  6475.41   0.0000     0.0000    102.498 3.2755 ?       ?      0.000000       3.275530  
1 1 1 -11 -8  10 o 39.043  2.3296 14771.83   1748.58   14771.83   1748.58   0.0000     0.0000    39.043  2.3296 ?       ?      0.000000       2.329648  
1 1 1 -11 -8  11 o 151.297 4.2832 221211.41  12502.29  221211.41  12502.29  0.0000     0.0000    151.297 4.2832 ?       ?      0.000000       4.283188  
1 1 1 -11 -8  12 o 182.926 4.9877 323350.69  17603.54  323350.69  17603.54  0.0000     0.0000    182.926 4.9877 ?       ?      0.000000       4.987699  
1 1 1 -11 -8  13 o 71.517  2.5663 49451.12   3538.73   49451.12   3538.73   0.0000     0.0000    71.517  2.5663 ?       ?      0.000000       2.566339  
1 1 1 -11 -8  14 o 102.578 3.2982 101707.60  6525.22   113292.80  9177.03   89861.11   9279.94   108.229 4.3998 96.339  5.0050 11.89010       6.663994  
1 1 1 -11 -8  15 o 36.136  2.3759 12663.31   1648.86   15464.83   2300.58   9704.16    2364.41   39.906  3.0073 31.451  3.9819 8.455730       4.989916  
1 1 1 -11 -8  16 f 13.161  2.8812 1738.16    711.942   1612.48    973.253   1882.82    1044.16   12.802  3.7177 13.760  3.8028 -0.9579220     5.318137  
1 1 1 -11 -8  17 o 96.216  3.1668 89488.67   5876.40   90572.59   8221.00   88356.23   8402.97   96.749  4.4116 95.548  4.5671 1.200890       6.349810  
1 1 1 -11 -8  18 o 215.816 5.7477 450065.19  23934.11  445477.19  33730.38  454717.59  33966.75  214.635 8.1523 216.854 8.1251 -2.218857      11.50987  
1 1 1 -11 -8  19 o 42.553  2.0044 17523.88   1642.62   16561.42   2007.69   19472.59   2856.80   41.337  2.5270 44.783  3.3270 -3.446377      4.177846  
1 1 1 -11 -8  20 o 53.322  2.4809 27514.13   2547.73   28197.97   3532.81   26773.08   3677.62   53.932  3.4094 52.530  3.6479 1.401890       4.993078  
1 1 1 -11 -8  21 o 67.910  2.4594 44589.51   3220.12   46581.63   4880.71   43053.95   4285.09   69.359  3.6567 66.690  3.3377 2.668900       4.950915  
1 1 1 -11 -8  22 o 61.571  2.5716 36669.61   3051.07   37015.27   4231.05   36295.13   4403.88   61.812  3.5595 61.195  3.7444 0.6172752      5.166251  
1 1 1 -11 -8  23 o 90.289  3.0489 78807.52   5308.63   85245.39   7402.96   71992.59   7616.68   93.869  4.0935 86.224  4.5907 7.644943       6.150702  
1 1 1 -11 -8  24 o 50.513  2.4808 24697.27   2412.69   25916.10   3398.75   23459.17   3425.51   51.693  3.4238 49.156  3.6342 2.537739       4.992961  
1 1 1 -11 -8  25 o 86.553  2.9888 72424.66   4988.42   73199.29   6957.01   71604.95   7156.61   86.968  4.1542 86.005  4.3226 0.9628220      5.995239  
1 1 1 -11 -8  26 o 35.087  2.4658 11946.47   1660.18   12974.27   2315.56   10859.27   2381.54   36.505  3.3208 33.323  3.7666 3.181973       5.021519  
1 1 1 -11 -8  27 o 43.088  2.4839 17987.04   2058.20   21542.63   2875.52   14251.78   2947.28   47.126  3.1781 38.203  4.0567 8.923176       5.153376  
1 1 1 -11 -8  28 o 43.421  2.4744 18264.51   2066.31   20300.36   2881.62   16109.81   2964.54   45.734  3.2845 40.667  3.8195 5.066906       5.037512  
1 1 1 -11 -8  29 o 25.686  2.6321 6437.76    1287.23   7150.24    1819.65   5724.07    1821.19   26.976  3.5813 24.016  4.0720 2.960245       5.422812  
1 1 1 -11 -8  30 o 41.188  2.4545 16439.48   1943.53   16487.70   2699.88   16387.61   2799.98   41.180  3.4259 41.041  3.5681 0.1381531      4.946543  
1 1 1 -11 -8  31 o 34.622  2.4697 11633.15   1640.43   12399.86   2285.20   10818.02   2356.26   35.678  3.3561 33.263  3.7324 2.414890       5.019324  
1 1 1 -11 -7  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -7  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -7  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -7  4  o 46.553  2.4697 20985.24   2212.43   20985.24   2212.43   0.0000     0.0000    46.553  2.4697 ?       ?      0.000000       2.469737  
1 1 1 -11 -7  5  o 146.755 4.1924 208131.09  11869.73  208131.09  11869.73  0.0000     0.0000    146.755 4.1924 ?       ?      0.000000       4.192422  
1 1 1 -11 -7  6  o 78.320  2.8384 59307.84   4286.00   59307.84   4286.00   0.0000     0.0000    78.320  2.8384 ?       ?      0.000000       2.838378  
1 1 1 -11 -7  7  o 57.157  2.5154 31607.21   2769.79   31607.21   2769.79   0.0000     0.0000    57.157  2.5154 ?       ?      0.000000       2.515413  
1 1 1 -11 -7  8  o 137.525 3.9904 182780.70  10586.88  182780.70  10586.88  0.0000     0.0000    137.525 3.9904 ?       ?      0.000000       3.990387  
1 1 1 -11 -7  9  o 45.954  2.3826 20446.59   2107.33   20446.59   2107.33   0.0000     0.0000    45.954  2.3826 ?       ?      0.000000       2.382650  
1 1 1 -11 -7  10 o 175.509 4.8216 297663.19  16327.21  297663.19  16327.21  0.0000     0.0000    175.509 4.8216 ?       ?      0.000000       4.821643  
1 1 1 -11 -7  11 o 110.263 3.4196 117509.70  7273.00   117509.70  7273.00   0.0000     0.0000    110.263 3.4196 ?       ?      0.000000       3.419645  
1 1 1 -11 -7  12 o 100.332 3.2250 97303.73   6240.82   97303.73   6240.82   0.0000     0.0000    100.332 3.2250 ?       ?      0.000000       3.225047  
1 1 1 -11 -7  13 o 174.136 5.0621 293052.69  17005.35  293052.69  17005.35  0.0000     0.0000    174.136 5.0621 ?       ?      0.000000       5.062060  
1 1 1 -11 -7  14 o 168.762 7.5521 275560.50  24551.07  275560.50  24551.07  0.0000     0.0000    168.762 7.5521 ?       ?      0.000000       7.552107  
1 1 1 -11 -7  15 o 162.108 5.1158 254002.80  15995.54  246940.41  22610.27  261078.91  22631.97  159.749 7.3486 164.276 7.1509 -4.527664      10.25362  
1 1 1 -11 -7  16 o 174.846 4.8371 295421.50  16317.60  317965.69  22981.67  272501.09  23172.66  181.345 6.5730 167.837 7.1657 13.50740       9.723778  
1 1 1 -11 -7  17 o 155.609 4.3948 234000.70  13193.80  241210.80  18555.55  226627.80  18763.91  157.934 6.0952 153.067 6.3615 4.866745       8.810196  
1 1 1 -11 -7  18 o 154.235 4.3643 229886.41  12986.38  237939.09  18256.43  221638.30  18476.58  156.860 6.0379 151.371 6.3345 5.488800       8.751102  
1 1 1 -11 -7  19 o 114.738 3.5680 127242.80  7896.54   113000.60  11334.36  140675.80  11007.61  108.041 5.4498 120.608 4.7351 -12.56677      7.219573  
1 1 1 -11 -7  20 o 26.328  2.3817 6748.07    1197.92   6875.75    1661.01   6609.68    1729.27   26.477  3.3213 25.923  3.5472 0.5548000      4.859381  
1 1 1 -11 -7  21 o 74.128  2.7616 53133.61   3946.54   51847.57   5488.85   54510.04   5678.49   73.173  3.8983 75.031  3.9326 -1.858673      5.537317  
1 1 1 -11 -7  22 o 40.279  2.3550 15719.17   1823.86   0.0000     0.0000    15719.17   1823.86   ?       ?      40.279  2.3550 0.000000       2.354981  
1 1 1 -11 -7  23 o 121.979 3.6441 143798.41  8574.54   139036.91  12002.84  148760.80  12253.51  119.883 5.1967 124.015 5.1274 -4.131828      7.300403  
1 1 1 -11 -7  24 o 37.854  2.3277 13888.97   1693.46   14591.35   2343.47   13121.34   2449.91   38.744  3.1594 36.696  3.4993 2.047966       4.714537  
1 1 1 -11 -7  25 o 45.361  2.4659 19927.30   2152.07   20599.08   2994.27   19209.46   3095.21   46.063  3.3897 44.454  3.6372 1.609108       4.971819  
1 1 1 -11 -7  26 o 55.883  2.2696 30204.33   2444.30   31901.83   3830.88   29038.73   3174.44   57.374  3.4737 54.756  3.0136 2.617706       4.598739  
1 1 1 -11 -7  27 o 67.458  2.5151 44002.33   3270.80   45052.28   4341.66   42624.43   4973.72   68.226  3.3050 66.325  3.9003 1.900558       5.112235  
1 1 1 -11 -7  28 o 35.680  2.4156 12349.42   1654.67   12758.96   2364.05   11956.10   2316.77   36.189  3.4233 35.016  3.4716 1.172363       4.875577  
1 1 1 -11 -7  29 o 23.521  2.3252 5394.46    1042.41   6539.37    1558.29   4467.17    1402.40   25.827  3.1921 21.223  3.5467 4.604404       4.771636  
1 1 1 -11 -7  30 o 68.868  2.7059 45867.37   3591.78   46348.02   4984.00   45348.01   5180.81   69.180  3.7445 68.417  3.9377 0.7634506      5.433844  
1 1 1 -11 -7  31 o 18.680  2.7441 3441.49    960.453   4839.25    1448.36   2344.40    1283.16   22.115  3.5082 15.344  4.2058 6.771044       5.476886  
1 1 1 -11 -6  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -6  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -6  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -6  4  o 98.194  4.5816 93306.53   8664.33   93306.53   8664.33   0.0000     0.0000    98.194  4.5816 ?       ?      0.000000       4.581633  
1 1 1 -11 -6  5  o 91.284  3.0712 80551.89   5406.38   80551.89   5406.38   0.0000     0.0000    91.284  3.0712 ?       ?      0.000000       3.071169  
1 1 1 -11 -6  6  o 56.339  2.5094 30710.06   2723.48   30710.06   2723.48   0.0000     0.0000    56.339  2.5094 ?       ?      0.000000       2.509429  
1 1 1 -11 -6  7  o 166.368 4.6319 267469.59  14867.35  267469.59  14867.35  0.0000     0.0000    166.368 4.6319 ?       ?      0.000000       4.631884  
1 1 1 -11 -6  8  o 86.173  2.9736 71789.01   4941.24   71789.01   4941.24   0.0000     0.0000    86.173  2.9736 ?       ?      0.000000       2.973629  
1 1 1 -11 -6  9  o 297.348 7.6811 854320.31  44071.41  854320.31  44071.41  0.0000     0.0000    297.348 7.6811 ?       ?      0.000000       7.681134  
1 1 1 -11 -6  10 o 128.248 3.7929 158956.41  9383.62   158956.41  9383.62   0.0000     0.0000    128.248 3.7929 ?       ?      0.000000       3.792876  
1 1 1 -11 -6  11 o 94.456  3.1143 86244.26   5673.23   86244.26   5673.23   0.0000     0.0000    94.456  3.1143 ?       ?      0.000000       3.114335  
1 1 1 -11 -6  12 o 67.715  2.6560 44344.01   3466.59   44344.01   3466.59   0.0000     0.0000    67.715  2.6560 ?       ?      0.000000       2.656027  
1 1 1 -11 -6  13 o 97.531  3.1703 91949.02   5963.48   91949.02   5963.48   0.0000     0.0000    97.531  3.1703 ?       ?      0.000000       3.170320  
1 1 1 -11 -6  14 o 202.811 5.4430 397460.09  21299.35  397460.09  21299.35  0.0000     0.0000    202.811 5.4430 ?       ?      0.000000       5.443007  
1 1 1 -11 -6  15 o 196.944 5.3205 374800.59  20217.47  376885.81  28506.01  372690.00  28678.42  197.421 7.4904 196.314 7.5786 1.106995       10.65558  
1 1 1 -11 -6  16 o 111.340 3.4488 119817.90  7406.70   112536.70  10393.08  127332.10  10558.18  107.840 5.0040 114.734 4.7755 -6.894203      6.917045  
1 1 1 -11 -6  17 o 214.645 5.7153 445193.81  23670.24  432698.00  33367.44  457851.69  33583.15  211.528 8.1836 217.605 8.0050 -6.077042      11.44781  
1 1 1 -11 -6  18 o 123.495 3.6859 147396.80  8780.93   138066.91  12316.29  157041.80  12522.51  119.456 5.3524 127.427 5.0989 -7.970238      7.392350  
1 1 1 -11 -6  19 o 109.998 3.4603 116950.50  7341.49   105597.90  10468.63  127936.70  10298.34  104.445 5.2065 115.012 4.6461 -10.56683      6.978073  
1 1 1 -11 -6  20 o 60.634  2.5777 35564.62   3011.53   38195.52   4182.38   32731.87   4339.87   62.798  3.4620 58.092  3.8909 4.706596       5.208105  
1 1 1 -11 -6  21 o 189.995 5.5034 348857.81  20171.89  352456.09  26554.23  343948.19  31017.79  190.916 7.2151 188.539 8.5410 2.377045       11.18064  
1 1 1 -11 -6  22 o 48.474  2.4118 22745.64   2250.70   22669.73   3110.31   22829.07   3260.96   48.337  3.3527 48.497  3.5055 -0.1595917     4.850637  
1 1 1 -11 -6  23 o 103.363 3.2878 103268.10  6554.50   91737.90   9249.27   114899.60  9289.79   97.346  4.9361 108.994 4.4226 -11.64816      6.627521  
1 1 1 -11 -6  24 o 78.015  2.7175 58841.20   4088.01   67089.06   5987.76   51640.25   5594.85   83.270  3.7329 73.021  3.9825 10.24901       5.458493  
1 1 1 -11 -6  25 o 31.507  2.3900 9640.92    1443.43   9109.54    2078.43   10135.97   2006.12   30.504  3.5973 32.234  3.2678 -1.730341      4.859940  
1 1 1 -11 -6  26 o 95.612  3.1545 88368.82   5816.80   89637.52   8134.63   87041.34   8320.93   96.249  4.3879 94.834  4.5567 1.414970       6.325939  
1 1 1 -11 -6  27 o 76.974  2.8310 57289.26   4201.25   58694.29   5850.67   55793.50   6036.63   77.867  3.9031 75.901  4.1339 1.965729       5.685350  
1 1 1 -11 -6  28 f 70.750  2.7409 48406.97   3737.97   50519.94   5201.50   46150.39   5375.36   72.235  3.7414 69.015  4.0509 3.220757       5.514312  
1 1 1 -11 -6  29 o 125.772 3.7428 152881.30  9080.92   155528.30  12708.74  150119.91  12980.27  126.806 5.2006 124.569 5.4085 2.236938       7.503251  
1 1 1 -11 -6  30 o 45.742  2.4319 20260.45   2140.56   20920.75   3017.52   19591.60   3037.00   46.423  3.3891 44.905  3.5304 1.517891       4.893859  
1 1 1 -11 -6  31 o 10.295  3.3573 982.849    766.597   0.0000     0.0000    982.849    766.597   ?       ?      10.295  3.3573 0.000000       3.357299  
1 1 1 -11 -5  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -5  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -5  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -5  4  o 85.538  4.2561 70826.45   7008.63   70826.45   7008.63   0.0000     0.0000    85.538  4.2561 ?       ?      0.000000       4.256067  
1 1 1 -11 -5  5  o 192.619 5.2235 358523.69  19413.04  358523.69  19413.04  0.0000     0.0000    192.619 5.2235 ?       ?      0.000000       5.223548  
1 1 1 -11 -5  6  o 140.345 4.0580 190352.41  10986.99  190352.41  10986.99  0.0000     0.0000    140.345 4.0580 ?       ?      0.000000       4.057955  
1 1 1 -11 -5  7  o 191.151 5.1731 353076.81  19079.02  353076.81  19079.02  0.0000     0.0000    191.151 5.1731 ?       ?      0.000000       5.173091  
1 1 1 -11 -5  8  o 213.700 6.0309 441321.19  24864.79  441321.19  24864.79  0.0000     0.0000    213.700 6.0309 ?       ?      0.000000       6.030938  
1 1 1 -11 -5  9  o 188.795 5.1306 344431.59  18688.92  344431.59  18688.92  0.0000     0.0000    188.795 5.1306 ?       ?      0.000000       5.130573  
1 1 1 -11 -5  10 o 170.748 4.7189 281737.09  15545.55  281737.09  15545.55  0.0000     0.0000    170.748 4.7189 ?       ?      0.000000       4.718854  
1 1 1 -11 -5  11 o 53.047  2.4560 27230.46   2509.23   27230.46   2509.23   0.0000     0.0000    53.047  2.4560 ?       ?      0.000000       2.456003  
1 1 1 -11 -5  12 o 47.937  2.0119 22228.32   1858.38   22228.32   1858.38   0.0000     0.0000    47.937  2.0119 ?       ?      0.000000       2.011868  
1 1 1 -11 -5  13 o 152.781 4.8329 225618.00  14241.54  225618.00  14241.54  0.0000     0.0000    152.781 4.8329 ?       ?      0.000000       4.832857  
1 1 1 -11 -5  14 o 84.238  2.9256 68602.29   4752.20   68602.29   4752.20   0.0000     0.0000    84.238  2.9256 ?       ?      0.000000       2.925614  
1 1 1 -11 -5  15 o 83.979  2.8387 68177.25   4597.23   71014.58   6701.29   65654.81   6318.50   85.662  4.0624 82.362  3.9843 3.299767       5.690118  
1 1 1 -11 -5  16 o 68.685  2.6925 45623.63   3564.49   43496.44   4978.53   47860.96   5105.79   67.005  3.8638 70.302  3.7745 -3.296860      5.401459  
1 1 1 -11 -5  17 o 128.889 3.8169 160550.41  9490.18   163738.80  13330.36  157273.59  13513.79  130.111 5.3164 127.504 5.5011 2.606773       7.650183  
1 1 1 -11 -5  18 o 83.264  2.9257 67027.55   4697.24   65385.86   6559.91   68755.02   6729.12   82.185  4.1465 84.281  4.1470 -2.096008      5.864422  
1 1 1 -11 -5  19 o 127.476 4.0503 157069.20  9958.42   153324.30  14069.90  160828.50  14096.79  125.877 5.8035 128.932 5.6754 -3.055710      8.117270  
1 1 1 -11 -5  20 o 104.084 3.3209 104714.10  6666.76   96133.86   9420.37   113323.00  9436.09   99.658  4.9098 108.238 4.5242 -8.580154      6.676420  
1 1 1 -11 -5  21 o 35.075  2.3356 11932.36   1573.05   11973.39   2173.13   11887.19   2279.95   35.064  3.2461 34.919  3.4249 0.1445961      4.718810  
1 1 1 -11 -5  22 o 42.027  2.3609 17108.95   1908.48   18467.12   2634.63   15609.45   2768.31   43.619  3.1489 40.043  3.6188 3.575432       4.796987  
1 1 1 -11 -5  23 o 107.188 3.3792 111050.60  6986.26   112894.40  9694.20   109058.30  10077.03  108.027 4.6577 106.160 4.9286 1.866928       6.781274  
1 1 1 -11 -5  24 o 104.154 3.3004 104853.60  6630.15   108156.10  9254.76   101371.40  9503.06   105.737 4.5428 102.347 4.8215 3.389229       6.624479  
1 1 1 -11 -5  25 f 57.284  2.2515 31734.62   2485.97   29099.27   3153.94   36057.75   4039.55   54.815  2.9907 61.011  3.4424 -6.196617      4.560092  
1 1 1 -11 -5  26 o 87.843  3.0133 74598.34   5104.40   77869.11   7111.62   71122.87   7330.79   89.707  4.1160 85.708  4.4441 3.998878       6.057334  
1 1 1 -11 -5  27 o 38.774  2.4517 14575.11   1826.42   15288.03   2544.40   13817.30   2623.29   39.649  3.3544 37.651  3.6537 1.997536       4.959992  
1 1 1 -11 -5  28 o 122.793 3.8060 145735.59  9014.68   142063.09  13113.21  149026.30  12412.97  121.164 5.6194 124.123 5.1898 -2.958824      7.649307  
1 1 1 -11 -5  29 o 28.493  3.6369 7966.70    1955.66   7966.70    1955.66   0.0000     0.0000    28.493  3.6369 ?       ?      0.000000       3.636889  
1 1 1 -11 -5  30 o 23.502  3.4565 5447.64    1521.97   0.0000     0.0000    5447.64    1521.97   ?       ?      23.502  3.4565 0.000000       3.456529  
1 1 1 -11 -5  31 o 29.289  1.7686 8313.74    995.713   8280.07    1176.16   8398.92    1870.73   29.208  2.0991 29.300  3.3672 -0.9194756E-01 3.967971  
1 1 1 -11 -4  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -4  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -4  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -4  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -4  5  o 140.323 5.7785 190456.00  15625.92  190456.00  15625.92  0.0000     0.0000    140.323 5.7785 ?       ?      0.000000       5.778519  
1 1 1 -11 -4  6  o 149.156 4.2497 214996.59  12228.82  214996.59  12228.82  0.0000     0.0000    149.156 4.2497 ?       ?      0.000000       4.249698  
1 1 1 -11 -4  7  o 155.132 4.3769 232565.70  13099.67  232565.70  13099.67  0.0000     0.0000    155.132 4.3769 ?       ?      0.000000       4.376881  
1 1 1 -11 -4  8  o 193.401 5.2317 361437.31  19522.40  361437.31  19522.40  0.0000     0.0000    193.401 5.2317 ?       ?      0.000000       5.231725  
1 1 1 -11 -4  9  o 159.169 4.6617 244845.00  14314.21  244845.00  14314.21  0.0000     0.0000    159.169 4.6617 ?       ?      0.000000       4.661720  
1 1 1 -11 -4  10 o 98.022  3.1871 92876.17   6025.27   92876.17   6025.27   0.0000     0.0000    98.022  3.1871 ?       ?      0.000000       3.187144  
1 1 1 -11 -4  11 o 93.124  3.0560 83828.23   5488.53   83828.23   5488.53   0.0000     0.0000    93.124  3.0560 ?       ?      0.000000       3.056001  
1 1 1 -11 -4  12 o 234.759 6.1893 532531.00  28035.67  532531.00  28035.67  0.0000     0.0000    234.759 6.1893 ?       ?      0.000000       6.189256  
1 1 1 -11 -4  13 o 85.569  2.9469 70785.98   4862.49   70785.98   4862.49   0.0000     0.0000    85.569  2.9469 ?       ?      0.000000       2.946872  
1 1 1 -11 -4  14 o 43.266  2.3511 18129.03   1957.13   18129.03   1957.13   0.0000     0.0000    43.266  2.3511 ?       ?      0.000000       2.351139  
1 1 1 -11 -4  15 o 24.287  1.8447 5728.74    858.773   5728.74    858.773   0.0000     0.0000    24.287  1.8447 ?       ?      0.000000       1.844711  
1 1 1 -11 -4  16 o 163.114 4.5475 257111.09  14310.98  252106.41  20150.92  262204.09  20327.79  161.452 6.4760 164.661 6.4047 -3.209488      9.108134  
1 1 1 -11 -4  17 o 110.628 3.4437 118290.10  7348.33   121163.50  10308.78  115321.80  10477.48  111.915 4.7807 109.170 4.9828 2.745308       6.905265  
1 1 1 -11 -4  18 o 82.002  2.9086 65012.18   4598.89   66544.33   6423.78   63401.23   6586.91   82.917  4.0236 80.920  4.2297 1.997139       5.837756  
1 1 1 -11 -4  19 f 100.664 3.2443 97948.41   6298.88   99997.99   8811.70   95806.77   9007.44   101.665 4.4992 99.498  4.7010 2.166939       6.507071  
1 1 1 -11 -4  20 o 74.055  2.7655 53029.29   3948.13   51748.29   5497.39   54393.80   5673.78   73.102  3.9082 74.951  3.9336 -1.849167      5.545026  
1 1 1 -11 -4  21 o 190.113 5.1324 349252.69  18826.33  332078.41  26494.04  366769.41  26756.82  185.299 7.4186 194.763 7.1258 -9.464050      10.28653  
1 1 1 -11 -4  22 o 10.413  2.9298 1074.78    613.823   -187.8588  854.719   2419.55    882.081   7.3324  3.1999 15.561  3.0442 -8.228901      4.416680  
1 1 1 -11 -4  23 o 136.312 4.1377 179583.20  10879.62  176948.00  16036.32  181830.41  14809.06  135.230 6.1566 137.111 5.6046 -1.880478      8.325583  
1 1 1 -11 -4  24 o 88.996  3.0126 76566.41   5170.33   78794.30   7195.88   74188.77   7433.83   90.238  4.1402 87.542  4.4113 2.695885       6.049864  
1 1 1 -11 -4  25 o 48.296  2.4081 22578.63   2238.95   24657.69   3092.94   20289.77   3245.24   50.432  3.1920 45.689  3.7098 4.743229       4.894077  
1 1 1 -11 -4  26 o 61.331  2.5929 36385.85   3064.13   34550.77   4247.94   38376.30   4424.11   59.703  3.7025 62.936  3.6557 -3.233253      5.203132  
1 1 1 -11 -4  27 o 38.955  2.4552 14711.48   1837.70   16557.16   2560.82   12751.77   2638.74   41.282  3.2380 36.137  3.8398 5.145435       5.022836  
1 1 1 -11 -4  28 o 63.111  3.0353 38549.32   3688.56   38549.32   3688.56   0.0000     0.0000    63.111  3.0353 ?       ?      0.000000       3.035255  
1 1 1 -11 -4  29 o 63.285  3.7547 38808.04   4568.18   0.0000     0.0000    38808.04   4568.18   ?       ?      63.285  3.7547 0.000000       3.754668  
1 1 1 -11 -4  30 o 34.208  2.2781 11349.55   1496.39   10502.46   2051.73   12312.19   2187.19   32.816  3.2814 35.563  3.2195 -2.746788      4.597060  
1 1 1 -11 -4  31 o 15.685  2.2100 2422.37    650.883   2149.06    808.958   2924.11    1096.08   14.655  2.9603 17.097  3.4390 -2.441145      4.537617  
1 1 1 -11 -3  1  o 138.147 5.6585 184592.20  15064.34  184592.20  15064.34  0.0000     0.0000    138.147 5.6585 ?       ?      0.000000       5.658453  
1 1 1 -11 -3  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -3  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -3  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -3  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -3  6  o 101.167 4.6496 99036.26   9059.93   99036.26   9059.93   0.0000     0.0000    101.167 4.6496 ?       ?      0.000000       4.649637  
1 1 1 -11 -3  7  o 407.739 11.126 1606524.00 87526.43  1606524.00 87526.43  0.0000     0.0000    407.739 11.126 ?       ?      0.000000       11.12586  
1 1 1 -11 -3  8  o 218.393 5.8112 460875.59  24487.79  460875.59  24487.79  0.0000     0.0000    218.393 5.8112 ?       ?      0.000000       5.811224  
1 1 1 -11 -3  9  o 128.418 3.7926 159379.50  9395.33   159379.50  9395.33   0.0000     0.0000    128.418 3.7926 ?       ?      0.000000       3.792550  
1 1 1 -11 -3  10 o 109.394 3.4018 115666.80  7178.05   115666.80  7178.05   0.0000     0.0000    109.394 3.4018 ?       ?      0.000000       3.401813  
1 1 1 -11 -3  11 o 218.150 5.8011 459853.00  24418.08  459853.00  24418.08  0.0000     0.0000    218.150 5.8011 ?       ?      0.000000       5.801112  
1 1 1 -11 -3  12 o 173.165 4.7659 289767.50  15922.91  289767.50  15922.91  0.0000     0.0000    173.165 4.7659 ?       ?      0.000000       4.765905  
1 1 1 -11 -3  13 o 99.492  3.2026 95680.16   6145.47   95680.16   6145.47   0.0000     0.0000    99.492  3.2026 ?       ?      0.000000       3.202620  
1 1 1 -11 -3  14 o 85.508  2.9419 70684.67   4850.91   70684.67   4850.91   0.0000     0.0000    85.508  2.9419 ?       ?      0.000000       2.941946  
1 1 1 -11 -3  15 o 88.482  2.9951 75684.09   5110.62   75684.09   5110.62   0.0000     0.0000    88.482  2.9951 ?       ?      0.000000       2.995138  
1 1 1 -11 -3  16 o 152.685 6.8446 225561.00  20131.05  225561.00  20131.05  0.0000     0.0000    152.685 6.8446 ?       ?      0.000000       6.844568  
1 1 1 -11 -3  17 o 134.826 3.9404 175677.50  10248.88  180188.59  14406.58  171055.09  14583.24  136.494 5.4765 132.975 5.6919 3.519058       7.898706  
1 1 1 -11 -3  18 o 191.965 5.1844 356089.69  19202.36  339176.09  27052.35  373265.50  27261.34  187.269 7.4953 196.480 7.1967 -9.211105      10.39096  
1 1 1 -11 -3  19 o 135.679 3.9691 177907.80  10388.83  192569.00  14587.96  162820.59  14798.35  141.117 5.3626 129.719 5.9228 11.39848       7.989826  
1 1 1 -11 -3  20 o 104.680 3.3148 105916.60  6692.75   101800.60  9343.62   110253.60  9591.20   102.568 4.7298 106.754 4.6635 -4.185081      6.642210  
1 1 1 -11 -3  21 o 152.819 4.3219 225684.00  12742.19  230478.20  17897.12  220755.80  18145.82  154.378 6.0145 151.073 6.2330 3.305115       8.661633  
1 1 1 -11 -3  22 o 16.901  2.4813 2817.08    785.764   2539.38    1133.69   3073.82    1090.07   15.898  3.7531 17.551  3.3380 -1.652579      5.022735  
1 1 1 -11 -3  23 o 112.542 3.4758 122416.60  7545.35   130367.70  10547.41  114082.40  10798.50  116.099 4.7140 108.572 5.1649 7.526520       6.992736  
1 1 1 -11 -3  24 o 41.311  2.3286 16531.75   1850.30   15107.33   2545.60   18127.24   2694.14   39.410  3.3772 43.205  3.2528 -3.795570      4.688935  
1 1 1 -11 -3  25 o 101.071 3.2177 98739.24   6272.57   91636.44   8747.93   106255.40  8998.89   97.305  4.6688 104.805 4.4562 -7.500420      6.454159  
1 1 1 -11 -3  26 o 60.694  2.5774 35634.71   3014.13   36601.68   4208.72   34616.56   4318.66   61.464  3.5609 59.756  3.7614 1.708050       5.179560  
1 1 1 -11 -3  27 o 34.125  3.1717 11341.68   2066.30   11341.68   2066.30   0.0000     0.0000    34.125  3.1717 ?       ?      0.000000       3.171710  
1 1 1 -11 -3  28 o 58.946  2.2614 33601.17   2569.60   33069.46   3268.36   34461.78   4158.15   58.449  2.9046 59.630  3.6280 -1.181118      4.647453  
1 1 1 -11 -3  29 o 23.201  2.3286 5250.28    1029.27   5279.82    1416.48   5217.23    1498.16   23.157  3.2573 22.985  3.4842 0.1717110      4.769638  
1 1 1 -11 -3  30 o 11.573  2.7825 1345.53    614.218   1116.39    847.140   1599.51    891.854   10.926  3.5267 12.686  3.5178 -1.759455      4.981190  
1 1 1 -11 -3  31 o 22.725  2.3221 5038.66    1004.77   4879.12    1372.97   5222.64    1474.36   22.238  3.2966 23.006  3.4225 -0.7678776     4.751996  
1 1 1 -11 -2  1  o 37.717  3.2318 13837.64   2331.41   13837.64   2331.41   0.0000     0.0000    37.717  3.2318 ?       ?      0.000000       3.231824  
1 1 1 -11 -2  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -2  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -2  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -2  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -2  6  o 163.389 6.4770 258183.30  20396.99  258183.30  20396.99  0.0000     0.0000    163.389 6.4770 ?       ?      0.000000       6.477009  
1 1 1 -11 -2  7  o 143.238 4.1154 198278.80  11372.37  198278.80  11372.37  0.0000     0.0000    143.238 4.1154 ?       ?      0.000000       4.115407  
1 1 1 -11 -2  8  o 269.333 7.0084 700929.50  36422.73  700929.50  36422.73  0.0000     0.0000    269.333 7.0084 ?       ?      0.000000       7.008444  
1 1 1 -11 -2  9  o 222.080 8.3595 476906.81  35788.60  476906.81  35788.60  0.0000     0.0000    222.080 8.3595 ?       ?      0.000000       8.359524  
1 1 1 -11 -2  10 o 94.088  4.3894 85667.52   7953.81   85667.52   7953.81   0.0000     0.0000    94.088  4.3894 ?       ?      0.000000       4.389431  
1 1 1 -11 -2  11 o 220.009 5.8460 467721.09  24816.59  467721.09  24816.59  0.0000     0.0000    220.009 5.8460 ?       ?      0.000000       5.845977  
1 1 1 -11 -2  12 o 217.482 5.7851 457040.81  24276.02  457040.81  24276.02  0.0000     0.0000    217.482 5.7851 ?       ?      0.000000       5.785083  
1 1 1 -11 -2  13 o 261.250 6.8114 659488.81  34336.20  659488.81  34336.20  0.0000     0.0000    261.250 6.8114 ?       ?      0.000000       6.811408  
1 1 1 -11 -2  14 o 109.903 3.4024 116744.60  7212.69   116744.60  7212.69   0.0000     0.0000    109.903 3.4024 ?       ?      0.000000       3.402363  
1 1 1 -11 -2  15 o 272.495 7.0766 717480.62  37208.95  717480.62  37208.95  0.0000     0.0000    272.495 7.0766 ?       ?      0.000000       7.076632  
1 1 1 -11 -2  16 o 18.744  2.4744 3451.52    873.848   3451.52    873.848   0.0000     0.0000    18.744  2.4744 ?       ?      0.000000       2.474413  
1 1 1 -11 -2  17 o 147.197 5.9179 209556.20  16788.48  209556.20  16788.48  0.0000     0.0000    147.197 5.9179 ?       ?      0.000000       5.917907  
1 1 1 -11 -2  18 o 126.627 3.7586 154964.30  9181.21   153364.70  12894.05  156609.41  13076.24  125.915 5.3145 127.241 5.3332 -1.326576      7.529074  
1 1 1 -11 -2  19 o 162.103 4.7716 253956.41  14921.42  242185.70  22450.67  263270.09  19970.53  158.199 7.3687 165.001 6.2787 -6.802032      9.680864  
1 1 1 -11 -2  20 o 158.380 4.6735 242424.09  14278.82  230392.70  21429.71  252030.59  19148.85  154.298 7.2116 161.440 6.1531 -7.142014      9.479858  
1 1 1 -11 -2  21 o 14.201  2.8031 2015.87    741.449   1622.18    1033.29   2433.74    1064.55   12.898  3.8534 15.565  3.6115 -2.666409      5.281265  
1 1 1 -11 -2  22 o 94.601  3.1112 86508.77   5676.20   84616.60   7919.29   88507.89   8139.97   93.508  4.3977 95.637  4.4192 -2.129593      6.234495  
1 1 1 -11 -2  23 o 106.029 3.3188 108660.10  6787.35   102825.90  9477.80   114801.80  9724.48   103.083 4.7739 108.939 4.6328 -5.855881      6.652308  
1 1 1 -11 -2  24 o 88.191  2.9952 75187.73   5093.84   76768.08   7088.24   73499.98   7325.15   89.068  4.1321 87.136  4.3669 1.932106       6.011998  
1 1 1 -11 -2  25 o 33.015  2.2790 10575.07   1444.13   11139.70   2012.53   9975.75    2073.44   33.822  3.1161 31.960  3.4120 1.861765       4.620851  
1 1 1 -11 -2  26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -2  27 o 75.596  2.7672 55255.38   4033.03   52598.61   5596.62   58125.39   5816.89   73.700  3.9465 77.488  3.8996 -3.788216      5.548194  
1 1 1 -11 -2  28 o 28.471  1.7626 7857.01    964.366   8306.30    1145.36   6762.76    1787.46   29.258  2.0398 26.216  3.6277 3.042740       4.161847  
1 1 1 -11 -2  29 o 48.233  2.3974 22519.88   2226.19   24096.13   3064.98   20759.75   3238.83   49.852  3.2005 46.223  3.6581 3.629070       4.860545  
1 1 1 -11 -2  30 f 63.962  2.5876 39569.35   3189.69   38740.91   4403.82   40483.57   4626.20   63.237  3.6211 64.643  3.7215 -1.405506      5.192484  
1 1 1 -11 -2  31 o 25.413  1.7810 6266.90    868.566   5562.62    1492.21   6627.78    1068.16   23.769  3.3431 26.112  2.1369 -2.342821      3.967670  
1 1 1 -11 -1  1  o 87.209  4.2188 73610.67   7084.23   73610.67   7084.23   0.0000     0.0000    87.209  4.2188 ?       ?      0.000000       4.218814  
1 1 1 -11 -1  2  f 256.415 9.4876 635741.00  46900.56  635741.00  46900.56  0.0000     0.0000    256.415 9.4876 ?       ?      0.000000       9.487563  
1 1 1 -11 -1  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -1  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -1  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -1  6  o 82.237  4.1071 65466.70   6502.16   0.0000     0.0000    65466.70   6502.16   ?       ?      82.237  4.1071 0.000000       4.107097  
1 1 1 -11 -1  7  o 218.657 8.2576 462321.50  34806.73  462321.50  34806.73  0.0000     0.0000    218.657 8.2576 ?       ?      0.000000       8.257563  
1 1 1 -11 -1  8  o 96.273  3.1627 89593.21   5872.21   89593.21   5872.21   0.0000     0.0000    96.273  3.1627 ?       ?      0.000000       3.162699  
1 1 1 -11 -1  9  o 321.050 8.2505 995936.31  51111.85  995936.31  51111.85  0.0000     0.0000    321.050 8.2505 ?       ?      0.000000       8.250483  
1 1 1 -11 -1  10 f 286.093 7.4019 790869.81  40861.69  790869.81  40861.69  0.0000     0.0000    286.093 7.4019 ?       ?      0.000000       7.401917  
1 1 1 -11 -1  11 o 133.094 3.8858 171194.00  9977.00   171194.00  9977.00   0.0000     0.0000    133.094 3.8858 ?       ?      0.000000       3.885760  
1 1 1 -11 -1  12 o 178.077 4.8755 306436.09  16751.32  306436.09  16751.32  0.0000     0.0000    178.077 4.8755 ?       ?      0.000000       4.875520  
1 1 1 -11 -1  13 o 248.523 7.0422 596874.38  33765.02  596874.38  33765.02  0.0000     0.0000    248.523 7.0422 ?       ?      0.000000       7.042195  
1 1 1 -11 -1  14 o 111.297 3.4296 119723.50  7362.72   119723.50  7362.72   0.0000     0.0000    111.297 3.4296 ?       ?      0.000000       3.429598  
1 1 1 -11 -1  15 o 194.101 5.6069 364096.31  20995.34  364096.31  20995.34  0.0000     0.0000    194.101 5.6069 ?       ?      0.000000       5.606882  
1 1 1 -11 -1  16 o 139.976 4.0227 189350.20  10862.89  189350.20  10862.89  0.0000     0.0000    139.976 4.0227 ?       ?      0.000000       4.022655  
1 1 1 -11 -1  17 o 106.754 3.3350 110151.60  6867.23   110151.60  6867.23   0.0000     0.0000    106.754 3.3350 ?       ?      0.000000       3.335039  
1 1 1 -11 -1  18 o 137.288 6.1704 182365.80  16318.06  182365.80  16318.06  0.0000     0.0000    137.288 6.1704 ?       ?      0.000000       6.170446  
1 1 1 -11 -1  19 o 80.959  2.7566 63362.42   4303.60   64946.51   6294.47   61971.90   5897.35   81.915  3.9909 80.021  3.8272 1.894440       5.529503  
1 1 1 -11 -1  20 f 83.087  2.9014 66741.07   4648.32   60573.58   6485.83   73254.56   6665.27   79.088  4.2622 87.009  3.9772 -7.920753      5.829577  
1 1 1 -11 -1  21 o 131.692 3.8647 167607.59  9818.16   171398.30  13774.91  163693.20  13997.71  133.122 5.3691 130.081 5.5850 3.040726       7.747229  
1 1 1 -11 -1  22 o 105.287 3.3198 107148.20  6741.86   90293.67   9541.34   123953.90  9527.52   96.564  5.1349 113.216 4.3657 -16.65183      6.739911  
1 1 1 -11 -1  23 o 150.771 4.4851 219693.70  13044.63  205297.91  17432.66  238010.59  19664.02  145.679 6.2106 156.865 6.5052 -11.18529      8.993843  
1 1 1 -11 -1  24 o 71.258  2.7189 49101.60   3734.67   56353.05   5189.65   41312.36   5378.65   76.312  3.5310 65.268  4.2910 11.04379       5.556989  
1 1 1 -11 -1  25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 -1  26 o 30.886  2.2229 9258.95    1317.03   9486.11    1807.29   9001.70    1923.26   31.196  3.0383 30.350  3.3363 0.8459587      4.512467  
1 1 1 -11 -1  27 o 66.493  2.6326 42760.05   3373.91   45403.86   4683.58   39908.16   4864.40   68.480  3.5536 64.167  3.9445 4.312782       5.309184  
1 1 1 -11 -1  28 o 62.969  2.5828 38351.95   3134.23   40294.57   4337.61   36229.59   4533.85   64.504  3.4951 61.132  3.8600 3.372128       5.207270  
1 1 1 -11 -1  29 o 72.889  2.7359 51372.45   3844.32   54599.75   5327.47   47866.23   5552.91   75.106  3.6842 70.287  4.1088 4.818993       5.518667  
1 1 1 -11 -1  30 o 17.889  1.9518 3126.88    663.366   3121.69    820.702   3136.68    1126.67   17.813  2.4506 17.724  3.4154 0.8902359E-01  4.203626  
1 1 1 -11 -1  31 o 29.141  2.2821 8249.91    1274.02   9207.59    1746.30   7160.18    1862.82   30.736  2.9794 26.983  3.6698 3.752268       4.726904  
1 1 1 -11 0   1  o 263.549 9.7318 671606.62  49446.58  671606.62  49446.58  0.0000     0.0000    263.549 9.7318 ?       ?      0.000000       9.731758  
1 1 1 -11 0   2  o 100.047 4.5535 96852.04   8774.87   96852.04   8774.87   0.0000     0.0000    100.047 4.5535 ?       ?      0.000000       4.553507  
1 1 1 -11 0   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 0   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 0   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 0   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 0   7  o 85.449  4.1862 70672.55   6886.97   0.0000     0.0000    70672.55   6886.97   ?       ?      85.449  4.1862 0.000000       4.186172  
1 1 1 -11 0   8  o 90.181  3.0453 78619.21   5296.13   78619.21   5296.13   0.0000     0.0000    90.181  3.0453 ?       ?      0.000000       3.045340  
1 1 1 -11 0   9  o 161.873 4.5223 253213.80  14123.19  253213.80  14123.19  0.0000     0.0000    161.873 4.5223 ?       ?      0.000000       4.522250  
1 1 1 -11 0   10 o 102.963 3.2795 102471.10  6512.79   102471.10  6512.79   0.0000     0.0000    102.963 3.2795 ?       ?      0.000000       3.279525  
1 1 1 -11 0   11 o 181.740 5.2942 319206.19  18561.64  319206.19  18561.64  0.0000     0.0000    181.740 5.2942 ?       ?      0.000000       5.294173  
1 1 1 -11 0   12 o 193.014 5.2161 359992.31  19425.04  359992.31  19425.04  0.0000     0.0000    193.014 5.2161 ?       ?      0.000000       5.216055  
1 1 1 -11 0   13 o 294.823 7.6156 839872.81  43324.45  839872.81  43324.45  0.0000     0.0000    294.823 7.6156 ?       ?      0.000000       7.615617  
1 1 1 -11 0   14 o 141.613 4.0621 193803.59  11097.66  193803.59  11097.66  0.0000     0.0000    141.613 4.0621 ?       ?      0.000000       4.062077  
1 1 1 -11 0   15 o 61.817  2.5525 36962.35   3040.63   36962.35   3040.63   0.0000     0.0000    61.817  2.5525 ?       ?      0.000000       2.552464  
1 1 1 -11 0   16 o 235.402 6.1947 535450.88  28137.46  535450.88  28137.46  0.0000     0.0000    235.402 6.1947 ?       ?      0.000000       6.194740  
1 1 1 -11 0   17 o 157.503 4.6850 239751.00  14234.49  239751.00  14234.49  0.0000     0.0000    157.503 4.6850 ?       ?      0.000000       4.684970  
1 1 1 -11 0   18 o 168.546 4.6497 274516.31  15120.08  274516.31  15120.08  0.0000     0.0000    168.546 4.6497 ?       ?      0.000000       4.649654  
1 1 1 -11 0   19 o 116.406 3.6095 130968.60  8104.53   130968.60  8104.53   0.0000     0.0000    116.406 3.6095 ?       ?      0.000000       3.609511  
1 1 1 -11 0   20 o 111.514 4.8360 120303.30  10389.88  120303.30  10389.88  0.0000     0.0000    111.514 4.8360 ?       ?      0.000000       4.835968  
1 1 1 -11 0   21 o 192.868 5.2220 359448.69  19432.44  367978.91  27366.65  350773.59  27598.04  195.079 7.2769 190.448 7.5184 4.631027       10.46325  
1 1 1 -11 0   22 o 82.016  2.8884 65032.84   4567.76   66436.26   6364.33   63541.95   6559.66   82.851  3.9893 81.011  4.2072 1.840111       5.797906  
1 1 1 -11 0   23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 0   24 o 52.731  3.5265 26969.22   3570.53   0.0000     0.0000    26969.22   3570.53   ?       ?      52.731  3.5265 0.000000       3.526477  
1 1 1 -11 0   25 o 99.726  3.1644 96129.72   6086.69   89346.73   8539.23   103135.30  8678.21   96.081  4.6155 103.256 4.3618 -7.175011      6.350450  
1 1 1 -11 0   26 o 55.921  2.4529 30253.87   2642.60   27160.31   3650.65   33659.25   3830.22   52.914  3.5938 58.944  3.3789 -6.030346      4.932813  
1 1 1 -11 0   27 o 84.533  2.8307 69077.32   4614.65   72679.87   6670.31   65770.32   6390.85   86.665  3.9961 82.432  4.0267 4.233124       5.673032  
1 1 1 -11 0   28 o 125.140 3.7086 151345.50  8952.76   148632.30  12530.87  154174.59  12795.50  123.956 5.2465 126.250 5.2596 -2.293457      7.428890  
1 1 1 -11 0   29 o 20.187  3.3394 4039.73    1256.40   4039.73    1256.40   0.0000     0.0000    20.187  3.3394 ?       ?      0.000000       3.339440  
1 1 1 -11 0   30 o 26.359  2.2816 6759.08    1150.02   7817.50    1575.43   5551.73    1682.62   28.303  2.9244 23.680  3.8085 4.622673       4.801729  
1 1 1 -11 1   1  o 78.961  4.0207 60359.47   6111.04   60359.47   6111.04   0.0000     0.0000    78.961  4.0207 ?       ?      0.000000       4.020747  
1 1 1 -11 1   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 1   3  o 179.257 6.9444 310743.19  23994.77  310743.19  23994.77  0.0000     0.0000    179.257 6.9444 ?       ?      0.000000       6.944388  
1 1 1 -11 1   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 1   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 1   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 1   7  o 292.737 10.720 828583.19  60503.77  0.0000     0.0000    828583.19  60503.77  ?       ?      292.737 10.720 0.000000       10.72037  
1 1 1 -11 1   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 1   9  o 314.393 8.1116 955066.19  49208.96  955066.19  49208.96  0.0000     0.0000    314.393 8.1116 ?       ?      0.000000       8.111572  
1 1 1 -11 1   10 o 166.280 4.6173 267186.00  14812.71  267186.00  14812.71  0.0000     0.0000    166.280 4.6173 ?       ?      0.000000       4.617277  
1 1 1 -11 1   11 f 71.053  2.7043 48819.88   3703.99   48819.88   3703.99   0.0000     0.0000    71.053  2.7043 ?       ?      0.000000       2.704268  
1 1 1 -11 1   12 o 210.093 5.6082 426514.41  22734.12  426514.41  22734.12  0.0000     0.0000    210.093 5.6082 ?       ?      0.000000       5.608215  
1 1 1 -11 1   13 o 70.943  2.6968 48668.52   3688.10   48668.52   3688.10   0.0000     0.0000    70.943  2.6968 ?       ?      0.000000       2.696829  
1 1 1 -11 1   14 o 97.837  3.1658 92526.15   5973.67   92526.15   5973.67   0.0000     0.0000    97.837  3.1658 ?       ?      0.000000       3.165766  
1 1 1 -11 1   15 o 307.133 7.9072 911464.00  46861.81  911464.00  46861.81  0.0000     0.0000    307.133 7.9072 ?       ?      0.000000       7.907235  
1 1 1 -11 1   16 o 171.027 4.7064 282656.81  15530.07  282656.81  15530.07  0.0000     0.0000    171.027 4.7064 ?       ?      0.000000       4.706426  
1 1 1 -11 1   17 o 38.638  2.2965 14466.63   1705.88   14466.63   1705.88   0.0000     0.0000    38.638  2.2965 ?       ?      0.000000       2.296494  
1 1 1 -11 1   18 o 51.648  3.4393 25871.90   3410.97   25871.90   3410.97   0.0000     0.0000    51.648  3.4393 ?       ?      0.000000       3.439350  
1 1 1 -11 1   19 f 109.411 3.3815 115701.00  7136.46   115701.00  7136.46   0.0000     0.0000    109.411 3.3815 ?       ?      0.000000       3.381532  
1 1 1 -11 1   20 o 37.895  1.8407 13899.10   1343.07   13899.10   1343.07   0.0000     0.0000    37.895  1.8407 ?       ?      0.000000       1.840724  
1 1 1 -11 1   21 o 138.896 3.9939 186438.59  10701.97  186438.59  10701.97  0.0000     0.0000    138.896 3.9939 ?       ?      0.000000       3.993894  
1 1 1 -11 1   22 o 52.870  2.3972 27046.67   2441.25   27046.67   2441.25   0.0000     0.0000    52.870  2.3972 ?       ?      0.000000       2.397192  
1 1 1 -11 1   23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 1   24 o 72.637  3.7756 51084.60   5278.12   51084.60   5278.12   0.0000     0.0000    72.637  3.7756 ?       ?      0.000000       3.775578  
1 1 1 -11 1   25 o 61.904  3.5350 37123.75   4208.57   37123.75   4208.57   0.0000     0.0000    61.904  3.5350 ?       ?      0.000000       3.535045  
1 1 1 -11 1   26 o 100.814 4.5040 98335.83   8746.88   98335.83   8746.88   0.0000     0.0000    100.814 4.5040 ?       ?      0.000000       4.504002  
1 1 1 -11 1   27 o 68.696  3.6888 45699.54   4875.84   45699.54   4875.84   0.0000     0.0000    68.696  3.6888 ?       ?      0.000000       3.688793  
1 1 1 -11 1   28 o 17.259  3.4604 2979.60    1113.20   2979.60    1113.20   0.0000     0.0000    17.259  3.4604 ?       ?      0.000000       3.460371  
1 1 1 -11 1   29 o 37.954  3.1766 14007.17   2307.07   14007.17   2307.07   0.0000     0.0000    37.954  3.1766 ?       ?      0.000000       3.176649  
1 1 1 -11 1   30 o 22.201  2.2888 4809.76    967.270   4809.76    967.270   0.0000     0.0000    22.201  2.2888 ?       ?      0.000000       2.288835  
1 1 1 -11 2   1  o 289.494 10.611 810330.19  59222.72  810330.19  59222.72  0.0000     0.0000    289.494 10.611 ?       ?      0.000000       10.61096  
1 1 1 -11 2   2  o 157.419 6.2545 239662.30  18976.45  239662.30  18976.45  0.0000     0.0000    157.419 6.2545 ?       ?      0.000000       6.254508  
1 1 1 -11 2   3  o 277.533 12.342 745222.00  65984.80  745222.00  65984.80  0.0000     0.0000    277.533 12.342 ?       ?      0.000000       12.34207  
1 1 1 -11 2   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 2   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 2   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 2   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 2   8  o 229.229 8.5843 508096.69  37934.61  0.0000     0.0000    508096.69  37934.61  ?       ?      229.229 8.5843 0.000000       8.584299  
1 1 1 -11 2   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 2   10 o 44.239  3.3253 19004.25   2820.19   19004.25   2820.19   0.0000     0.0000    44.239  3.3253 ?       ?      0.000000       3.325346  
1 1 1 -11 2   11 f 286.839 7.4270 795002.00  41106.89  795002.00  41106.89  0.0000     0.0000    286.839 7.4270 ?       ?      0.000000       7.426971  
1 1 1 -11 2   12 o 213.227 5.6823 439331.09  23377.98  439331.09  23377.98  0.0000     0.0000    213.227 5.6823 ?       ?      0.000000       5.682280  
1 1 1 -11 2   13 o 188.197 5.1032 342252.31  18530.46  342252.31  18530.46  0.0000     0.0000    188.197 5.1032 ?       ?      0.000000       5.103213  
1 1 1 -11 2   14 o 134.374 3.9075 174500.70  10129.39  174500.70  10129.39  0.0000     0.0000    134.374 3.9075 ?       ?      0.000000       3.907510  
1 1 1 -11 2   15 o 212.174 5.6526 435002.31  23140.86  435002.31  23140.86  0.0000     0.0000    212.174 5.6526 ?       ?      0.000000       5.652558  
1 1 1 -11 2   16 o 76.395  2.7747 56428.49   4086.86   56428.49   4086.86   0.0000     0.0000    76.395  2.7747 ?       ?      0.000000       2.774717  
1 1 1 -11 2   17 o 81.487  4.0575 64276.67   6365.15   64276.67   6365.15   0.0000     0.0000    81.487  4.0575 ?       ?      0.000000       4.057498  
1 1 1 -11 2   18 o 78.483  2.8065 59552.86   4246.84   59552.86   4246.84   0.0000     0.0000    78.483  2.8065 ?       ?      0.000000       2.806479  
1 1 1 -11 2   19 o 27.729  2.2827 7474.99    1211.59   7474.99    1211.59   0.0000     0.0000    27.729  2.2827 ?       ?      0.000000       2.282685  
1 1 1 -11 2   20 o 42.351  2.3136 17370.63   1885.06   17370.63   1885.06   0.0000     0.0000    42.351  2.3136 ?       ?      0.000000       2.313591  
1 1 1 -11 2   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 2   22 o 108.927 3.3550 114679.20  7049.26   114679.20  7049.26   0.0000     0.0000    108.927 3.3550 ?       ?      0.000000       3.355022  
1 1 1 -11 2   23 o 82.130  2.8467 65211.46   4508.32   65211.46   4508.32   0.0000     0.0000    82.130  2.8467 ?       ?      0.000000       2.846693  
1 1 1 -11 2   24 o 46.009  2.3111 20492.01   2046.95   20492.01   2046.95   0.0000     0.0000    46.009  2.3111 ?       ?      0.000000       2.311140  
1 1 1 -11 2   25 o 129.931 3.7915 163153.30  9503.60   163153.30  9503.60   0.0000     0.0000    129.931 3.7915 ?       ?      0.000000       3.791491  
1 1 1 -11 2   26 o 78.969  3.9969 60371.00   6075.65   60371.00   6075.65   0.0000     0.0000    78.969  3.9969 ?       ?      0.000000       3.996857  
1 1 1 -11 2   27 o 56.825  2.4515 31238.35   2683.95   31238.35   2683.95   0.0000     0.0000    56.825  2.4515 ?       ?      0.000000       2.451471  
1 1 1 -11 2   28 o 55.294  2.4374 29579.80   2596.34   29579.80   2596.34   0.0000     0.0000    55.294  2.4374 ?       ?      0.000000       2.437381  
1 1 1 -11 2   29 o 40.322  2.2794 15749.48   1767.71   15749.48   1767.71   0.0000     0.0000    40.322  2.2794 ?       ?      0.000000       2.279366  
1 1 1 -11 2   30 o 29.496  2.2362 8449.25    1264.32   8449.25    1264.32   0.0000     0.0000    29.496  2.2362 ?       ?      0.000000       2.236207  
1 1 1 -11 3   1  o 219.521 8.2633 465981.00  34969.04  465981.00  34969.04  0.0000     0.0000    219.521 8.2633 ?       ?      0.000000       8.263295  
1 1 1 -11 3   2  o 175.899 6.8428 299214.00  23200.38  299214.00  23200.38  0.0000     0.0000    175.899 6.8428 ?       ?      0.000000       6.842768  
1 1 1 -11 3   3  o 280.458 10.300 760540.12  55694.61  760540.12  55694.61  0.0000     0.0000    280.458 10.300 ?       ?      0.000000       10.30038  
1 1 1 -11 3   4  o 289.705 10.614 811508.38  59285.36  811508.38  59285.36  0.0000     0.0000    289.705 10.614 ?       ?      0.000000       10.61444  
1 1 1 -11 3   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 3   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 3   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 3   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 3   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 3   10 o 225.277 5.9626 490383.50  25917.76  490383.50  25917.76  0.0000     0.0000    225.277 5.9626 ?       ?      0.000000       5.962574  
1 1 1 -11 3   11 o 141.581 4.0706 193716.00  11118.39  193716.00  11118.39  0.0000     0.0000    141.581 4.0706 ?       ?      0.000000       4.070613  
1 1 1 -11 3   12 o 289.253 7.4828 808435.62  41764.67  808435.62  41764.67  0.0000     0.0000    289.253 7.4828 ?       ?      0.000000       7.482842  
1 1 1 -11 3   13 o 76.635  2.7864 56784.76   4117.03   56784.76   4117.03   0.0000     0.0000    76.635  2.7864 ?       ?      0.000000       2.786434  
1 1 1 -11 3   14 o 43.495  2.3300 18319.64   1950.02   18319.64   1950.02   0.0000     0.0000    43.495  2.3300 ?       ?      0.000000       2.330029  
1 1 1 -11 3   15 o 80.386  2.8462 62474.24   4411.48   62474.24   4411.48   0.0000     0.0000    80.386  2.8462 ?       ?      0.000000       2.846175  
1 1 1 -11 3   16 o 121.085 3.6225 141699.09  8461.41   141699.09  8461.41   0.0000     0.0000    121.085 3.6225 ?       ?      0.000000       3.622533  
1 1 1 -11 3   17 o 90.879  3.0281 79837.60   5307.03   79837.60   5307.03   0.0000     0.0000    90.879  3.0281 ?       ?      0.000000       3.028071  
1 1 1 -11 3   18 o 26.387  2.2794 6773.43    1150.19   6773.43    1150.19   0.0000     0.0000    26.387  2.2794 ?       ?      0.000000       2.279413  
1 1 1 -11 3   19 o 45.969  2.3514 20457.91   2080.57   20457.91   2080.57   0.0000     0.0000    45.969  2.3514 ?       ?      0.000000       2.351443  
1 1 1 -11 3   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 3   21 o 163.676 4.5332 258883.00  14315.29  258883.00  14315.29  0.0000     0.0000    163.676 4.5332 ?       ?      0.000000       4.533186  
1 1 1 -11 3   22 o 121.357 3.6092 142335.00  8449.43   142335.00  8449.43   0.0000     0.0000    121.357 3.6092 ?       ?      0.000000       3.609248  
1 1 1 -11 3   23 o 44.619  2.2981 19274.77   1973.54   19274.77   1973.54   0.0000     0.0000    44.619  2.2981 ?       ?      0.000000       2.298069  
1 1 1 -11 3   24 o 39.660  2.2446 15236.90   1712.20   15236.90   1712.20   0.0000     0.0000    39.660  2.2446 ?       ?      0.000000       2.244641  
1 1 1 -11 3   25 o 20.525  2.2352 4116.18    871.706   4116.18    871.706   0.0000     0.0000    20.525  2.2352 ?       ?      0.000000       2.235206  
1 1 1 -11 3   26 o 62.271  2.5266 37504.14   3032.06   37504.14   3032.06   0.0000     0.0000    62.271  2.5266 ?       ?      0.000000       2.526551  
1 1 1 -11 3   27 o 68.387  2.6233 45225.70   3458.17   45225.70   3458.17   0.0000     0.0000    68.387  2.6233 ?       ?      0.000000       2.623309  
1 1 1 -11 3   28 o 15.826  2.3200 2469.91    688.010   2469.91    688.010   0.0000     0.0000    15.826  2.3200 ?       ?      0.000000       2.320011  
1 1 1 -11 3   29 o 88.932  2.9798 76455.23   5110.53   76455.23   5110.53   0.0000     0.0000    88.932  2.9798 ?       ?      0.000000       2.979821  
1 1 1 -11 4   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 4   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 4   3  o 313.692 11.433 951442.88  69145.20  951442.88  69145.20  0.0000     0.0000    313.692 11.433 ?       ?      0.000000       11.43289  
1 1 1 -11 4   4  o 144.605 5.8567 202245.50  16321.83  202245.50  16321.83  0.0000     0.0000    144.605 5.8567 ?       ?      0.000000       5.856726  
1 1 1 -11 4   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 4   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 4   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 4   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 4   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 4   10 o 135.091 3.9322 176368.80  10247.68  176368.80  10247.68  0.0000     0.0000    135.091 3.9322 ?       ?      0.000000       3.932160  
1 1 1 -11 4   11 o 169.084 4.6762 276270.91  15254.82  276270.91  15254.82  0.0000     0.0000    169.084 4.6762 ?       ?      0.000000       4.676197  
1 1 1 -11 4   12 o 116.449 3.5374 131060.10  7946.04   131060.10  7946.04   0.0000     0.0000    116.449 3.5374 ?       ?      0.000000       3.537443  
1 1 1 -11 4   13 o 211.531 5.6406 432369.09  23021.92  432369.09  23021.92  0.0000     0.0000    211.531 5.6406 ?       ?      0.000000       5.640615  
1 1 1 -11 4   14 o 139.899 4.0265 189141.70  10867.20  189141.70  10867.20  0.0000     0.0000    139.899 4.0265 ?       ?      0.000000       4.026484  
1 1 1 -11 4   15 o 111.555 3.4321 120277.90  7385.17   120277.90  7385.17   0.0000     0.0000    111.555 3.4321 ?       ?      0.000000       3.432100  
1 1 1 -11 4   16 o 62.211  2.5547 37433.46   3062.70   37433.46   3062.70   0.0000     0.0000    62.211  2.5547 ?       ?      0.000000       2.554671  
1 1 1 -11 4   17 o 74.210  2.7385 53249.03   3917.96   53249.03   3917.96   0.0000     0.0000    74.210  2.7385 ?       ?      0.000000       2.738514  
1 1 1 -11 4   18 o 63.054  2.5536 38453.36   3103.06   38453.36   3103.06   0.0000     0.0000    63.054  2.5536 ?       ?      0.000000       2.553575  
1 1 1 -11 4   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 4   20 o 79.064  2.8051 60436.66   4276.35   60436.66   4276.35   0.0000     0.0000    79.064  2.8051 ?       ?      0.000000       2.805141  
1 1 1 -11 4   21 o 71.314  2.6708 49176.17   3671.82   49176.17   3671.82   0.0000     0.0000    71.314  2.6708 ?       ?      0.000000       2.670836  
1 1 1 -11 4   22 o 90.081  2.9950 78441.22   5202.94   78441.22   5202.94   0.0000     0.0000    90.081  2.9950 ?       ?      0.000000       2.994958  
1 1 1 -11 4   23 o 52.930  2.3933 27107.28   2440.05   27107.28   2440.05   0.0000     0.0000    52.930  2.3933 ?       ?      0.000000       2.393287  
1 1 1 -11 4   24 o 26.206  2.1716 6676.89    1089.18   6676.89    1089.18   0.0000     0.0000    26.206  2.1716 ?       ?      0.000000       2.171617  
1 1 1 -11 4   25 f 69.279  2.6353 46412.52   3519.43   46412.52   3519.43   0.0000     0.0000    69.279  2.6353 ?       ?      0.000000       2.635309  
1 1 1 -11 4   26 o 14.423  2.4104 2063.05    647.700   2063.05    647.700   0.0000     0.0000    14.423  2.4104 ?       ?      0.000000       2.410422  
1 1 1 -11 4   27 o 44.170  2.3006 18889.89   1955.64   18889.89   1955.64   0.0000     0.0000    44.170  2.3006 ?       ?      0.000000       2.300553  
1 1 1 -11 4   28 o 23.811  2.1871 5520.88    994.511   5520.88    994.511   0.0000     0.0000    23.811  2.1871 ?       ?      0.000000       2.187132  
1 1 1 -11 4   29 f 68.227  2.6273 45014.53   3455.31   45014.53   3455.31   0.0000     0.0000    68.227  2.6273 ?       ?      0.000000       2.627332  
1 1 1 -11 5   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 5   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 5   3  o 109.857 4.8400 116761.40  10243.19  116761.40  10243.19  0.0000     0.0000    109.857 4.8400 ?       ?      0.000000       4.839985  
1 1 1 -11 5   4  o 126.434 5.3119 154629.70  12941.32  154629.70  12941.32  0.0000     0.0000    126.434 5.3119 ?       ?      0.000000       5.311947  
1 1 1 -11 5   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 5   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 5   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 5   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 5   9  o 195.731 7.4795 370468.19  28220.15  0.0000     0.0000    370468.19  28220.15  ?       ?      195.731 7.4795 0.000000       7.479469  
1 1 1 -11 5   10 o 175.457 4.8235 297487.31  16328.53  297487.31  16328.53  0.0000     0.0000    175.457 4.8235 ?       ?      0.000000       4.823465  
1 1 1 -11 5   11 o 66.862  2.6463 43234.83   3410.31   43234.83   3410.31   0.0000     0.0000    66.862  2.6463 ?       ?      0.000000       2.646343  
1 1 1 -11 5   12 o 111.361 3.4374 119861.50  7383.77   119861.50  7383.77   0.0000     0.0000    111.361 3.4374 ?       ?      0.000000       3.437446  
1 1 1 -11 5   13 o 85.578  2.9413 70800.17   4853.85   70800.17   4853.85   0.0000     0.0000    85.578  2.9413 ?       ?      0.000000       2.941317  
1 1 1 -11 5   14 o 48.096  2.3750 22390.89   2199.19   22390.89   2199.19   0.0000     0.0000    48.096  2.3750 ?       ?      0.000000       2.375042  
1 1 1 -11 5   15 o 200.900 7.6374 390289.69  29577.68  390289.69  29577.68  0.0000     0.0000    200.900 7.6374 ?       ?      0.000000       7.637406  
1 1 1 -11 5   16 o 141.312 4.0521 192980.59  11047.01  192980.59  11047.01  0.0000     0.0000    141.312 4.0521 ?       ?      0.000000       4.052147  
1 1 1 -11 5   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 5   18 o 123.825 3.6762 148183.30  8781.21   148183.30  8781.21   0.0000     0.0000    123.825 3.6762 ?       ?      0.000000       3.676183  
1 1 1 -11 5   19 o 123.430 3.6671 147239.30  8731.45   147239.30  8731.45   0.0000     0.0000    123.430 3.6671 ?       ?      0.000000       3.667061  
1 1 1 -11 5   20 o 110.105 3.3901 117172.60  7200.06   117172.60  7200.06   0.0000     0.0000    110.105 3.3901 ?       ?      0.000000       3.390132  
1 1 1 -11 5   21 o 109.273 3.3691 115408.30  7101.30   115408.30  7101.30   0.0000     0.0000    109.273 3.3691 ?       ?      0.000000       3.369109  
1 1 1 -11 5   22 o 55.951  2.4433 30286.21   2633.69   30286.21   2633.69   0.0000     0.0000    55.951  2.4433 ?       ?      0.000000       2.443286  
1 1 1 -11 5   23 o 84.707  2.8951 69365.60   4729.02   69365.60   4729.02   0.0000     0.0000    84.707  2.8951 ?       ?      0.000000       2.895088  
1 1 1 -11 5   24 o 89.316  2.9785 77116.03   5130.47   77116.03   5130.47   0.0000     0.0000    89.316  2.9785 ?       ?      0.000000       2.978547  
1 1 1 -11 5   25 f 46.195  2.3133 20657.20   2057.20   20657.20   2057.20   0.0000     0.0000    46.195  2.3133 ?       ?      0.000000       2.313334  
1 1 1 -11 5   26 o 50.329  2.3675 24513.13   2294.66   24513.13   2294.66   0.0000     0.0000    50.329  2.3675 ?       ?      0.000000       2.367487  
1 1 1 -11 5   27 o 45.201  2.3068 19779.60   2007.01   19779.60   2007.01   0.0000     0.0000    45.201  2.3068 ?       ?      0.000000       2.306828  
1 1 1 -11 5   28 o 38.064  2.2417 14038.71   1640.52   14038.71   1640.52   0.0000     0.0000    38.064  2.2417 ?       ?      0.000000       2.241650  
1 1 1 -11 6   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 6   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 6   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 6   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 6   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 6   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 6   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 6   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 6   9  o 45.385  3.3307 19996.94   2899.01   0.0000     0.0000    19996.94   2899.01   ?       ?      45.385  3.3307 0.000000       3.330737  
1 1 1 -11 6   10 o 178.907 6.9577 309535.91  23993.55  309535.91  23993.55  0.0000     0.0000    178.907 6.9577 ?       ?      0.000000       6.957707  
1 1 1 -11 6   11 o 118.786 3.6001 136372.20  8249.06   136372.20  8249.06   0.0000     0.0000    118.786 3.6001 ?       ?      0.000000       3.600086  
1 1 1 -11 6   12 o 136.636 3.9649 180424.41  10451.35  180424.41  10451.35  0.0000     0.0000    136.636 3.9649 ?       ?      0.000000       3.964944  
1 1 1 -11 6   13 o 71.101  2.7004 48885.80   3701.22   48885.80   3701.22   0.0000     0.0000    71.101  2.7004 ?       ?      0.000000       2.700394  
1 1 1 -11 6   14 o 23.027  2.2557 5169.40    990.256   5169.40    990.256   0.0000     0.0000    23.027  2.2557 ?       ?      0.000000       2.255651  
1 1 1 -11 6   15 o 125.491 3.7197 152197.20  9004.66   152197.20  9004.66   0.0000     0.0000    125.491 3.7197 ?       ?      0.000000       3.719671  
1 1 1 -11 6   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 6   17 o 153.615 4.3187 228038.20  12799.14  228038.20  12799.14  0.0000     0.0000    153.615 4.3187 ?       ?      0.000000       4.318671  
1 1 1 -11 6   18 o 96.024  3.1224 89128.66   5782.58   89128.66   5782.58   0.0000     0.0000    96.024  3.1224 ?       ?      0.000000       3.122412  
1 1 1 -11 6   19 o 111.562 3.4253 120292.90  7371.14   120292.90  7371.14   0.0000     0.0000    111.562 3.4253 ?       ?      0.000000       3.425342  
1 1 1 -11 6   20 o 72.643  2.6975 51025.91   3777.77   51025.91   3777.77   0.0000     0.0000    72.643  2.6975 ?       ?      0.000000       2.697521  
1 1 1 -11 6   21 o 65.283  2.5751 41217.48   3240.26   41217.48   3240.26   0.0000     0.0000    65.283  2.5751 ?       ?      0.000000       2.575137  
1 1 1 -11 6   22 o 80.903  2.8330 63278.81   4419.50   63278.81   4419.50   0.0000     0.0000    80.903  2.8330 ?       ?      0.000000       2.833026  
1 1 1 -11 6   23 o 103.911 3.2642 104363.80  6542.33   104363.80  6542.33   0.0000     0.0000    103.911 3.2642 ?       ?      0.000000       3.264233  
1 1 1 -11 6   24 o 64.068  2.5594 39699.12   3160.42   39699.12   3160.42   0.0000     0.0000    64.068  2.5594 ?       ?      0.000000       2.559443  
1 1 1 -11 6   25 o 62.099  2.5279 37298.08   3025.31   37298.08   3025.31   0.0000     0.0000    62.099  2.5279 ?       ?      0.000000       2.527931  
1 1 1 -11 6   26 o 38.526  2.2480 14380.82   1665.28   14380.82   1665.28   0.0000     0.0000    38.526  2.2480 ?       ?      0.000000       2.247989  
1 1 1 -11 6   27 f 82.425  2.8614 65681.34   4547.95   65681.34   4547.95   0.0000     0.0000    82.425  2.8614 ?       ?      0.000000       2.861448  
1 1 1 -11 6   28 o 38.894  2.2730 14657.29   1699.90   14657.29   1699.90   0.0000     0.0000    38.894  2.2730 ?       ?      0.000000       2.273021  
1 1 1 -11 7   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 7   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 7   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 7   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 7   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 7   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 7   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 7   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 7   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 7   10 o 201.422 7.6844 392322.69  29836.68  392322.69  29836.68  0.0000     0.0000    201.422 7.6844 ?       ?      0.000000       7.684437  
1 1 1 -11 7   11 o 72.329  2.7360 50587.25   3814.78   50587.25   3814.78   0.0000     0.0000    72.329  2.7360 ?       ?      0.000000       2.735984  
1 1 1 -11 7   12 o 108.925 3.3952 114676.20  7133.37   114676.20  7133.37   0.0000     0.0000    108.925 3.3952 ?       ?      0.000000       3.395234  
1 1 1 -11 7   13 o 260.048 6.7874 653436.38  34057.52  653436.38  34057.52  0.0000     0.0000    260.048 6.7874 ?       ?      0.000000       6.787359  
1 1 1 -11 7   14 o 96.693  3.1493 90375.00   5872.97   90375.00   5872.97   0.0000     0.0000    96.693  3.1493 ?       ?      0.000000       3.149297  
1 1 1 -11 7   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 7   16 o 148.428 4.2047 212900.70  12040.55  212900.70  12040.55  0.0000     0.0000    148.428 4.2047 ?       ?      0.000000       4.204748  
1 1 1 -11 7   17 o 53.979  2.4329 28192.78   2529.71   28192.78   2529.71   0.0000     0.0000    53.979  2.4329 ?       ?      0.000000       2.432934  
1 1 1 -11 7   18 o 19.877  2.2175 3862.57    836.757   3862.57    836.757   0.0000     0.0000    19.877  2.2175 ?       ?      0.000000       2.217529  
1 1 1 -11 7   19 o 60.729  2.5216 35673.39   2950.87   35673.39   2950.87   0.0000     0.0000    60.729  2.5216 ?       ?      0.000000       2.521555  
1 1 1 -11 7   20 o 42.786  2.2980 17728.03   1891.87   17728.03   1891.87   0.0000     0.0000    42.786  2.2980 ?       ?      0.000000       2.298019  
1 1 1 -11 7   21 o 163.389 4.5283 257974.41  14274.71  257974.41  14274.71  0.0000     0.0000    163.389 4.5283 ?       ?      0.000000       4.528298  
1 1 1 -11 7   22 o 71.984  2.6856 50104.79   3726.82   50104.79   3726.82   0.0000     0.0000    71.984  2.6856 ?       ?      0.000000       2.685553  
1 1 1 -11 7   23 o 74.886  2.7303 54222.58   3942.04   54222.58   3942.04   0.0000     0.0000    74.886  2.7303 ?       ?      0.000000       2.730346  
1 1 1 -11 7   24 o 22.904  2.1782 5111.19    951.888   5111.19    951.888   0.0000     0.0000    22.904  2.1782 ?       ?      0.000000       2.178230  
1 1 1 -11 7   25 o 30.110  2.1886 8800.61    1263.94   8800.61    1263.94   0.0000     0.0000    30.110  2.1886 ?       ?      0.000000       2.188575  
1 1 1 -11 7   26 o 54.946  2.4363 29209.95   2578.76   29209.95   2578.76   0.0000     0.0000    54.946  2.4363 ?       ?      0.000000       2.436259  
1 1 1 -11 7   27 o 74.792  2.7342 54086.77   3942.64   54086.77   3942.64   0.0000     0.0000    74.792  2.7342 ?       ?      0.000000       2.734221  
1 1 1 -11 8   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 8   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 8   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 8   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 8   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 8   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 8   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 8   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 8   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 8   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 8   11 o 102.597 3.2827 101744.80  6495.81   101744.80  6495.81   0.0000     0.0000    102.597 3.2827 ?       ?      0.000000       3.282685  
1 1 1 -11 8   12 o 46.289  2.3714 20743.74   2112.82   20743.74   2112.82   0.0000     0.0000    46.289  2.3714 ?       ?      0.000000       2.371417  
1 1 1 -11 8   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 8   14 o 139.685 4.0276 188564.20  10853.66  188564.20  10853.66  0.0000     0.0000    139.685 4.0276 ?       ?      0.000000       4.027641  
1 1 1 -11 8   15 o 203.987 5.4687 402085.41  21524.01  402085.41  21524.01  0.0000     0.0000    203.987 5.4687 ?       ?      0.000000       5.468676  
1 1 1 -11 8   16 o 125.756 3.7256 152840.20  9038.00   152840.20  9038.00   0.0000     0.0000    125.756 3.7256 ?       ?      0.000000       3.725574  
1 1 1 -11 8   17 o 74.898  2.7502 54240.82   3971.23   54240.82   3971.23   0.0000     0.0000    74.898  2.7502 ?       ?      0.000000       2.750190  
1 1 1 -11 8   18 o 88.955  2.9936 76494.97   5135.43   76494.97   5135.43   0.0000     0.0000    88.955  2.9936 ?       ?      0.000000       2.993613  
1 1 1 -11 8   19 o 41.365  2.2797 16572.51   1814.12   16572.51   1814.12   0.0000     0.0000    41.365  2.2797 ?       ?      0.000000       2.279728  
1 1 1 -11 8   20 o 139.175 4.0014 187188.50  10743.64  187188.50  10743.64  0.0000     0.0000    139.175 4.0014 ?       ?      0.000000       4.001404  
1 1 1 -11 8   21 o 61.778  2.5257 36914.40   3006.94   36914.40   3006.94   0.0000     0.0000    61.778  2.5257 ?       ?      0.000000       2.525671  
1 1 1 -11 8   22 o 74.916  2.7344 54265.85   3949.44   54265.85   3949.44   0.0000     0.0000    74.916  2.7344 ?       ?      0.000000       2.734391  
1 1 1 -11 8   23 f 69.736  2.6485 47025.54   3560.40   47025.54   3560.40   0.0000     0.0000    69.736  2.6485 ?       ?      0.000000       2.648530  
1 1 1 -11 8   24 o 34.383  2.2190 11463.12   1465.56   11463.12   1465.56   0.0000     0.0000    34.383  2.2190 ?       ?      0.000000       2.218966  
1 1 1 -11 8   25 o 26.844  2.1995 7005.00    1130.30   7005.00    1130.30   0.0000     0.0000    26.844  2.1995 ?       ?      0.000000       2.199545  
1 1 1 -11 8   26 o 20.666  2.2991 4175.13    902.068   4175.13    902.068   0.0000     0.0000    20.666  2.2991 ?       ?      0.000000       2.299061  
1 1 1 -11 8   27 o 29.051  2.2399 8197.93    1246.97   8197.93    1246.97   0.0000     0.0000    29.051  2.2399 ?       ?      0.000000       2.239885  
1 1 1 -11 9   1  o 101.085 4.6005 98870.69   8957.35   0.0000     0.0000    98870.69   8957.35   ?       ?      101.085 4.6005 0.000000       4.600501  
1 1 1 -11 9   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 9   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 9   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 9   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 9   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 9   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 9   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 9   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 9   10 o 79.439  4.0227 61090.62   6151.29   0.0000     0.0000    61090.62   6151.29   ?       ?      79.439  4.0227 0.000000       4.022734  
1 1 1 -11 9   11 o 10.972  3.2084 1182.24    722.640   1182.24    722.640   0.0000     0.0000    10.972  3.2084 ?       ?      0.000000       3.208367  
1 1 1 -11 9   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 9   13 o 22.875  2.2136 5100.06    965.705   5100.06    965.705   0.0000     0.0000    22.875  2.2136 ?       ?      0.000000       2.213634  
1 1 1 -11 9   14 o 227.307 6.0155 499262.31  26383.69  499262.31  26383.69  0.0000     0.0000    227.307 6.0155 ?       ?      0.000000       6.015548  
1 1 1 -11 9   15 o 106.100 3.3322 108806.80  6819.28   108806.80  6819.28   0.0000     0.0000    106.100 3.3322 ?       ?      0.000000       3.332220  
1 1 1 -11 9   16 o 200.750 5.3916 389426.19  20884.01  389426.19  20884.01  0.0000     0.0000    200.750 5.3916 ?       ?      0.000000       5.391646  
1 1 1 -11 9   17 o 169.044 4.6689 276141.69  15227.39  276141.69  15227.39  0.0000     0.0000    169.044 4.6689 ?       ?      0.000000       4.668865  
1 1 1 -11 9   18 o 131.168 3.8363 166274.59  9707.46   166274.59  9707.46   0.0000     0.0000    131.168 3.8363 ?       ?      0.000000       3.836324  
1 1 1 -11 9   19 o 130.301 3.8162 164084.00  9592.77   164084.00  9592.77   0.0000     0.0000    130.301 3.8162 ?       ?      0.000000       3.816239  
1 1 1 -11 9   20 o 36.344  2.2391 12802.73   1563.92   12802.73   1563.92   0.0000     0.0000    36.344  2.2391 ?       ?      0.000000       2.239078  
1 1 1 -11 9   21 o 48.237  2.3507 22521.60   2183.26   22521.60   2183.26   0.0000     0.0000    48.237  2.3507 ?       ?      0.000000       2.350720  
1 1 1 -11 9   22 o 114.162 3.4726 125964.50  7647.16   125964.50  7647.16   0.0000     0.0000    114.162 3.4726 ?       ?      0.000000       3.472581  
1 1 1 -11 9   23 o 118.659 3.5656 136079.09  8161.39   136079.09  8161.39   0.0000     0.0000    118.659 3.5656 ?       ?      0.000000       3.565557  
1 1 1 -11 9   24 o 21.606  2.2741 4557.46    934.650   4557.46    934.650   0.0000     0.0000    21.606  2.2741 ?       ?      0.000000       2.274070  
1 1 1 -11 9   25 o 22.456  2.2672 4918.97    969.769   4918.97    969.769   0.0000     0.0000    22.456  2.2672 ?       ?      0.000000       2.267176  
1 1 1 -11 9   26 o 73.825  2.7265 52698.18   3880.58   52698.18   3880.58   0.0000     0.0000    73.825  2.7265 ?       ?      0.000000       2.726542  
1 1 1 -11 10  1  o 277.245 10.199 743213.69  54513.61  0.0000     0.0000    743213.69  54513.61  ?       ?      277.245 10.199 0.000000       10.19889  
1 1 1 -11 10  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 10  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 10  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 10  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 10  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 10  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 10  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 10  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 10  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 10  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 10  12 o 223.505 5.9318 482701.19  25580.88  482701.19  25580.88  0.0000     0.0000    223.505 5.9318 ?       ?      0.000000       5.931759  
1 1 1 -11 10  13 o 215.294 5.7376 447892.31  23834.47  447892.31  23834.47  0.0000     0.0000    215.294 5.7376 ?       ?      0.000000       5.737601  
1 1 1 -11 10  14 o 186.182 5.0652 334962.19  18195.35  334962.19  18195.35  0.0000     0.0000    186.182 5.0652 ?       ?      0.000000       5.065204  
1 1 1 -11 10  15 o 178.786 4.8952 308883.09  16885.82  308883.09  16885.82  0.0000     0.0000    178.786 4.8952 ?       ?      0.000000       4.895158  
1 1 1 -11 10  16 o 100.978 3.2289 98559.52   6288.59   98559.52   6288.59   0.0000     0.0000    100.978 3.2289 ?       ?      0.000000       3.228902  
1 1 1 -11 10  17 o 184.173 5.0130 327774.81  17813.46  327774.81  17813.46  0.0000     0.0000    184.173 5.0130 ?       ?      0.000000       5.012975  
1 1 1 -11 10  18 o 94.981  3.1124 87205.26   5701.25   87205.26   5701.25   0.0000     0.0000    94.981  3.1124 ?       ?      0.000000       3.112351  
1 1 1 -11 10  19 o 19.843  2.2116 3849.36    833.141   3849.36    833.141   0.0000     0.0000    19.843  2.2116 ?       ?      0.000000       2.211620  
1 1 1 -11 10  20 o 22.632  2.1683 4991.27    936.114   4991.27    936.114   0.0000     0.0000    22.632  2.1683 ?       ?      0.000000       2.168279  
1 1 1 -11 10  21 o 36.481  2.2378 12899.38   1569.00   12899.38   1569.00   0.0000     0.0000    36.481  2.2378 ?       ?      0.000000       2.237782  
1 1 1 -11 10  22 o 28.003  2.1775 7617.52    1168.33   7617.52    1168.33   0.0000     0.0000    28.003  2.1775 ?       ?      0.000000       2.177532  
1 1 1 -11 10  23 o 93.989  3.0829 85393.23   5588.38   85393.23   5588.38   0.0000     0.0000    93.989  3.0829 ?       ?      0.000000       3.082944  
1 1 1 -11 10  24 o 62.387  2.5479 37645.86   3063.38   37645.86   3063.38   0.0000     0.0000    62.387  2.5479 ?       ?      0.000000       2.547942  
1 1 1 -11 10  25 o 77.073  2.7757 57433.55   4124.77   57433.55   4124.77   0.0000     0.0000    77.073  2.7757 ?       ?      0.000000       2.775740  
1 1 1 -11 11  1  o 44.727  2.3557 19370.95   2027.67   18875.63   2872.89   19862.62   2862.26   44.082  3.4009 45.234  3.2992 -1.152046      4.738243  
1 1 1 -11 11  2  o 126.771 5.3376 155456.00  13038.45  0.0000     0.0000    155456.00  13038.45  ?       ?      126.771 5.3376 0.000000       5.337649  
1 1 1 -11 11  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 11  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 11  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 11  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 11  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 11  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 11  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 11  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 11  11 o 127.580 5.3797 157447.00  13224.87  157447.00  13224.87  0.0000     0.0000    127.580 5.3797 ?       ?      0.000000       5.379671  
1 1 1 -11 11  12 o 120.256 3.6309 139769.20  8422.73   139769.20  8422.73   0.0000     0.0000    120.256 3.6309 ?       ?      0.000000       3.630890  
1 1 1 -11 11  13 o 189.942 5.1522 348628.31  18881.79  348628.31  18881.79  0.0000     0.0000    189.942 5.1522 ?       ?      0.000000       5.152205  
1 1 1 -11 11  14 o 144.871 5.8802 202991.59  16417.28  202991.59  16417.28  0.0000     0.0000    144.871 5.8802 ?       ?      0.000000       5.880214  
1 1 1 -11 11  15 o 179.715 4.9165 312100.09  17047.46  312100.09  17047.46  0.0000     0.0000    179.715 4.9165 ?       ?      0.000000       4.916473  
1 1 1 -11 11  16 o 109.297 3.3983 115461.30  7164.26   115461.30  7164.26   0.0000     0.0000    109.297 3.3983 ?       ?      0.000000       3.398294  
1 1 1 -11 11  17 o 91.498  3.0509 80929.34   5383.51   80929.34   5383.51   0.0000     0.0000    91.498  3.0509 ?       ?      0.000000       3.050929  
1 1 1 -11 11  18 o 24.182  2.1789 5692.43    1006.66   5692.43    1006.66   0.0000     0.0000    24.182  2.1789 ?       ?      0.000000       2.178898  
1 1 1 -11 11  19 o 103.683 3.2770 103907.50  6553.32   103907.50  6553.32   0.0000     0.0000    103.683 3.2770 ?       ?      0.000000       3.276956  
1 1 1 -11 11  20 o 59.731  2.5083 34511.65   2886.98   34511.65   2886.98   0.0000     0.0000    59.731  2.5083 ?       ?      0.000000       2.508307  
1 1 1 -11 11  21 o 71.631  2.6889 49615.59   3713.09   49615.59   3713.09   0.0000     0.0000    71.631  2.6889 ?       ?      0.000000       2.688900  
1 1 1 -11 11  22 o 44.161  2.3194 18882.93   1971.17   18882.93   1971.17   0.0000     0.0000    44.161  2.3194 ?       ?      0.000000       2.319442  
1 1 1 -11 11  23 o 108.673 3.3709 114146.50  7066.07   114146.50  7066.07   0.0000     0.0000    108.673 3.3709 ?       ?      0.000000       3.370940  
1 1 1 -11 11  24 o 23.851  2.2373 5541.26    1018.51   5541.26    1018.51   0.0000     0.0000    23.851  2.2373 ?       ?      0.000000       2.237346  
1 1 1 -11 12  1  o 209.666 5.6091 424783.69  22691.31  438443.69  32092.51  411127.41  32088.21  212.944 7.8171 206.184 8.0742 6.759323       11.23835  
1 1 1 -11 12  2  o 110.000 4.8552 117065.30  10288.60  0.0000     0.0000    117065.30  10288.60  ?       ?      110.000 4.8552 0.000000       4.855190  
1 1 1 -11 12  3  o 114.619 4.9908 127098.20  11020.86  0.0000     0.0000    127098.20  11020.86  ?       ?      114.619 4.9908 0.000000       4.990793  
1 1 1 -11 12  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 12  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 12  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 12  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 12  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 12  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 12  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 12  11 o 120.493 5.1738 140451.70  12011.32  140451.70  12011.32  0.0000     0.0000    120.493 5.1738 ?       ?      0.000000       5.173809  
1 1 1 -11 12  12 o 228.936 8.5833 506799.59  37881.67  506799.59  37881.67  0.0000     0.0000    228.936 8.5833 ?       ?      0.000000       8.583332  
1 1 1 -11 12  13 o 13.022  2.3997 1689.62    581.246   1689.62    581.246   0.0000     0.0000    13.022  2.3997 ?       ?      0.000000       2.399665  
1 1 1 -11 12  14 o 49.294  2.3955 23518.68   2273.60   23518.68   2273.60   0.0000     0.0000    49.294  2.3955 ?       ?      0.000000       2.395475  
1 1 1 -11 12  15 o 42.360  2.3194 17378.83   1890.18   17378.83   1890.18   0.0000     0.0000    42.360  2.3194 ?       ?      0.000000       2.319383  
1 1 1 -11 12  16 o 96.990  3.1582 90932.02   5907.65   90932.02   5907.65   0.0000     0.0000    96.990  3.1582 ?       ?      0.000000       3.158175  
1 1 1 -11 12  17 o 77.550  2.8030 58147.07   4190.97   58147.07   4190.97   0.0000     0.0000    77.550  2.8030 ?       ?      0.000000       2.802975  
1 1 1 -11 12  18 o 59.607  2.5169 34369.66   2890.81   34369.66   2890.81   0.0000     0.0000    59.607  2.5169 ?       ?      0.000000       2.516912  
1 1 1 -11 12  19 o 42.771  2.3020 17715.54   1894.47   17715.54   1894.47   0.0000     0.0000    42.771  2.3020 ?       ?      0.000000       2.302040  
1 1 1 -11 12  20 o 26.357  2.1815 6754.01    1100.45   6754.01    1100.45   0.0000     0.0000    26.357  2.1815 ?       ?      0.000000       2.181453  
1 1 1 -11 12  21 o 74.733  2.7375 54001.18   3944.21   54001.18   3944.21   0.0000     0.0000    74.733  2.7375 ?       ?      0.000000       2.737504  
1 1 1 -11 12  22 o 67.729  2.6308 44361.88   3434.49   44361.88   3434.49   0.0000     0.0000    67.729  2.6308 ?       ?      0.000000       2.630759  
1 1 1 -11 12  23 o 56.375  2.4684 30747.56   2680.95   30747.56   2680.95   0.0000     0.0000    56.375  2.4684 ?       ?      0.000000       2.468443  
1 1 1 -11 12  24 o 27.077  2.2032 7126.10    1142.11   7126.10    1142.11   0.0000     0.0000    27.077  2.2032 ?       ?      0.000000       2.203184  
1 1 1 -11 13  1  o 89.505  3.0318 77444.55   5232.96   74903.78   7398.46   79988.15   7402.59   87.966  4.3687 90.917  4.2277 -2.950294      6.079388  
1 1 1 -11 13  2  o 50.291  2.4214 24478.50   2344.77   23303.90   3315.39   25653.98   3316.63   49.000  3.5272 51.434  3.3573 -2.434914      4.869566  
1 1 1 -11 13  3  o 177.721 6.9181 305444.69  23698.50  0.0000     0.0000    305444.69  23698.50  ?       ?      177.721 6.9181 0.000000       6.918052  
1 1 1 -11 13  4  o 16.133  3.2404 2603.64    974.506   0.0000     0.0000    2603.64    974.506   ?       ?      16.133  3.2404 0.000000       3.240414  
1 1 1 -11 13  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 13  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 13  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 13  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 13  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 13  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 13  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 13  12 o 49.633  3.4279 23900.73   3265.54   23900.73   3265.54   0.0000     0.0000    49.633  3.4279 ?       ?      0.000000       3.427908  
1 1 1 -11 13  13 o 51.444  3.4430 25669.57   3400.96   25669.57   3400.96   0.0000     0.0000    51.444  3.4430 ?       ?      0.000000       3.443023  
1 1 1 -11 13  14 o 111.306 3.4472 119743.10  7400.99   119743.10  7400.99   0.0000     0.0000    111.306 3.4472 ?       ?      0.000000       3.447204  
1 1 1 -11 13  15 o 100.303 3.2248 97246.73   6238.45   97246.73   6238.45   0.0000     0.0000    100.303 3.2248 ?       ?      0.000000       3.224769  
1 1 1 -11 13  16 o 82.044  2.8856 65078.05   4564.94   65078.05   4564.94   0.0000     0.0000    82.044  2.8856 ?       ?      0.000000       2.885578  
1 1 1 -11 13  17 o 91.675  3.0571 81242.84   5404.83   81242.84   5404.83   0.0000     0.0000    91.675  3.0571 ?       ?      0.000000       3.057094  
1 1 1 -11 13  18 o 53.358  2.4270 27548.90   2494.36   27548.90   2494.36   0.0000     0.0000    53.358  2.4270 ?       ?      0.000000       2.426970  
1 1 1 -11 13  19 o 19.296  2.1831 3641.25    799.247   3641.25    799.247   0.0000     0.0000    19.296  2.1831 ?       ?      0.000000       2.183102  
1 1 1 -11 13  20 o 7.4279  2.3484 523.403    377.151   523.403    377.151   0.0000     0.0000    7.4279  2.3484 ?       ?      0.000000       2.348418  
1 1 1 -11 13  21 o 29.944  2.2289 8706.09    1279.72   8706.09    1279.72   0.0000     0.0000    29.944  2.2289 ?       ?      0.000000       2.228938  
1 1 1 -11 13  22 o 41.725  2.2987 16861.77   1845.12   16861.77   1845.12   0.0000     0.0000    41.725  2.2987 ?       ?      0.000000       2.298697  
1 1 1 -11 13  23 o 25.992  2.2142 6570.62    1100.87   6570.62    1100.87   0.0000     0.0000    25.992  2.2142 ?       ?      0.000000       2.214242  
1 1 1 -11 14  1  o 145.243 4.1602 203867.20  11657.20  207008.20  16483.56  200724.59  16487.98  146.301 5.8459 144.056 5.9393 2.244949       8.333668  
1 1 1 -11 14  2  o 122.956 3.6910 146113.30  8754.42   156823.70  12378.04  135394.00  12383.22  127.340 5.0433 118.288 5.4353 9.051926       7.414690  
1 1 1 -11 14  3  o 91.157  3.0725 80329.96   5401.19   72910.83   7626.50   87795.70   7650.42   86.775  4.5670 95.262  4.1686 -8.487190      6.183406  
1 1 1 -11 14  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 14  5  o 115.705 5.0231 129515.20  11197.38  0.0000     0.0000    129515.20  11197.38  ?       ?      115.705 5.0231 0.000000       5.023093  
1 1 1 -11 14  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 14  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 14  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 14  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 14  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 14  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 14  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 14  13 o 109.026 4.8179 115002.20  10119.17  115002.20  10119.17  0.0000     0.0000    109.026 4.8179 ?       ?      0.000000       4.817919  
1 1 1 -11 14  14 o 103.959 4.6682 104567.10  9348.32   104567.10  9348.32   0.0000     0.0000    103.959 4.6682 ?       ?      0.000000       4.668241  
1 1 1 -11 14  15 o 50.390  2.4139 24574.80   2342.28   24574.80   2342.28   0.0000     0.0000    50.390  2.4139 ?       ?      0.000000       2.413939  
1 1 1 -11 14  16 o 57.144  2.4942 31591.39   2745.90   31591.39   2745.90   0.0000     0.0000    57.144  2.4942 ?       ?      0.000000       2.494199  
1 1 1 -11 14  17 o 96.215  3.1411 89483.92   5828.71   89483.92   5828.71   0.0000     0.0000    96.215  3.1411 ?       ?      0.000000       3.141118  
1 1 1 -11 14  18 o 26.605  2.2177 6882.51    1129.13   6882.51    1129.13   0.0000     0.0000    26.605  2.2177 ?       ?      0.000000       2.217728  
1 1 1 -11 14  19 o 40.492  2.2814 15882.14   1776.81   15882.14   1776.81   0.0000     0.0000    40.492  2.2814 ?       ?      0.000000       2.281422  
1 1 1 -11 14  20 o 103.277 3.2622 103095.00  6498.29   103095.00  6498.29   0.0000     0.0000    103.277 3.2622 ?       ?      0.000000       3.262211  
1 1 1 -11 14  21 o 42.484  2.2976 17479.24   1878.03   17479.24   1878.03   0.0000     0.0000    42.484  2.2976 ?       ?      0.000000       2.297552  
1 1 1 -11 14  22 o 56.156  2.4603 30508.96   2661.75   30508.96   2661.75   0.0000     0.0000    56.156  2.4603 ?       ?      0.000000       2.460344  
1 1 1 -11 15  1  o 121.065 3.6500 141655.30  8524.10   127734.40  12042.50  155633.80  12067.34  114.886 5.4432 126.860 4.9350 -11.97369      7.347311  
1 1 1 -11 15  2  o 63.065  3.6934 38535.53   4478.57   38535.53   4478.57   0.0000     0.0000    63.065  3.6934 ?       ?      0.000000       3.693409  
1 1 1 -11 15  3  o 113.152 4.9609 123867.20  10814.25  0.0000     0.0000    123867.20  10814.25  ?       ?      113.152 4.9609 0.000000       4.960921  
1 1 1 -11 15  4  o 180.173 4.9386 313693.41  17167.81  278002.81  24273.64  349415.09  24284.25  169.515 7.4328 190.111 6.6245 -20.59630      9.956444  
1 1 1 -11 15  5  o 117.950 5.0892 134586.00  11565.07  0.0000     0.0000    134586.00  11565.07  ?       ?      117.950 5.0892 0.000000       5.089152  
1 1 1 -11 15  6  o 62.656  3.6789 38038.45   4432.01   0.0000     0.0000    38038.45   4432.01   ?       ?      62.656  3.6789 0.000000       3.678934  
1 1 1 -11 15  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 15  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 15  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 15  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 15  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 15  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 15  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 15  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 15  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 15  16 o 23.482  3.1034 5417.26    1372.93   5417.26    1372.93   0.0000     0.0000    23.482  3.1034 ?       ?      0.000000       3.103366  
1 1 1 -11 15  17 o 26.196  3.1290 6721.00    1551.72   6721.00    1551.72   0.0000     0.0000    26.196  3.1290 ?       ?      0.000000       3.129000  
1 1 1 -11 15  18 o 42.298  2.3069 17327.59   1877.30   17327.59   1877.30   0.0000     0.0000    42.298  2.3069 ?       ?      0.000000       2.306884  
1 1 1 -11 15  19 o 113.841 3.4656 125255.70  7610.28   125255.70  7610.28   0.0000     0.0000    113.841 3.4656 ?       ?      0.000000       3.465608  
1 1 1 -11 15  20 o 99.479  3.1906 95655.59   6121.64   95655.59   6121.64   0.0000     0.0000    99.479  3.1906 ?       ?      0.000000       3.190567  
1 1 1 -11 15  21 o 110.031 3.4046 117016.00  7225.84   117016.00  7225.84   0.0000     0.0000    110.031 3.4046 ?       ?      0.000000       3.404604  
1 1 1 -11 16  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 16  2  o 67.770  2.6784 44416.84   3498.48   37898.90   4933.91   51007.63   4961.40   62.514  4.1096 72.594  3.5497 -10.07976      5.430408  
1 1 1 -11 16  3  o 112.495 3.4816 122315.70  7554.72   98912.30   10668.59  145854.70  10699.45  101.062 5.4868 122.819 4.5186 -21.75772      7.107988  
1 1 1 -11 16  4  f 259.002 6.7727 648190.19  33847.16  610573.62  47861.80  685823.50  47872.43  251.266 9.8827 266.342 9.3215 -15.07666      13.58518  
1 1 1 -11 16  5  o 42.815  3.3502 17809.18   2748.09   0.0000     0.0000    17809.18   2748.09   ?       ?      42.815  3.3502 0.000000       3.350235  
1 1 1 -11 16  6  o 121.118 5.1764 141908.30  12079.78  0.0000     0.0000    141908.30  12079.78  ?       ?      121.118 5.1764 0.000000       5.176356  
1 1 1 -11 16  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 16  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 16  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 16  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 16  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 16  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 16  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 16  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 16  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 16  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 16  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 16  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 16  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 16  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 17  1  o 107.001 3.3742 110663.90  6963.86   104937.40  9839.02   116412.20  9857.77   104.132 4.9064 109.700 4.6637 -5.568298      6.769268  
1 1 1 -11 17  2  o 99.887  3.2365 96443.08   6235.13   85946.26   8804.22   107005.00  8831.46   94.219  4.8550 105.179 4.3573 -10.96031      6.523569  
1 1 1 -11 17  3  o 271.361 7.0693 711520.62  37015.63  728354.38  52330.07  694663.69  52365.98  274.467 9.8888 268.026 10.135 6.440674       14.16004  
1 1 1 -11 17  4  o 83.425  2.9377 67286.60   4725.62   67870.00   6675.62   66700.60   6690.46   83.735  4.1410 83.007  4.1871 0.7286072      5.888961  
1 1 1 -11 17  5  o 63.165  2.6098 38591.05   3176.67   34933.39   4493.05   42246.91   4491.93   60.022  3.8973 66.051  3.5344 -6.029079      5.261207  
1 1 1 -11 17  6  o 130.130 5.4393 163800.00  13639.36  0.0000     0.0000    163800.00  13639.36  ?       ?      130.130 5.4393 0.000000       5.439326  
1 1 1 -11 17  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 17  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 17  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 17  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 17  11 o 44.083  3.3792 18875.17   2854.93   18875.17   2854.93   0.0000     0.0000    44.083  3.3792 ?       ?      0.000000       3.379214  
1 1 1 -11 17  12 o 61.473  3.6841 36621.08   4353.57   36621.08   4353.57   0.0000     0.0000    61.473  3.6841 ?       ?      0.000000       3.684054  
1 1 1 -11 17  13 o 122.752 5.2514 145765.09  12420.20  145765.09  12420.20  0.0000     0.0000    122.752 5.2514 ?       ?      0.000000       5.251384  
1 1 1 -11 17  14 o 59.654  2.5563 34424.70   2938.08   34424.70   2938.08   0.0000     0.0000    59.654  2.5563 ?       ?      0.000000       2.556265  
1 1 1 -11 17  15 o 13.493  2.4563 1812.91    616.472   1812.91    616.472   0.0000     0.0000    13.493  2.4563 ?       ?      0.000000       2.456303  
1 1 1 -11 17  16 o 13.200  2.4736 1737.61    607.421   1737.61    607.421   0.0000     0.0000    13.200  2.4736 ?       ?      0.000000       2.473572  
1 1 1 -11 17  17 o 83.006  4.1962 66700.27   6704.74   66700.27   6704.74   0.0000     0.0000    83.006  4.1962 ?       ?      0.000000       4.196176  
1 1 1 -11 17  18 o 68.988  2.6603 46024.80   3537.63   46024.80   3537.63   0.0000     0.0000    68.988  2.6603 ?       ?      0.000000       2.660257  
1 1 1 -11 17  19 o 53.276  2.4532 27465.34   2517.27   27465.34   2517.27   0.0000     0.0000    53.276  2.4532 ?       ?      0.000000       2.453215  
1 1 1 -11 18  1  o 155.354 4.3872 233233.91  13149.35  233771.20  18584.73  232695.30  18607.28  155.471 6.2022 155.112 6.2243 0.3596344      8.786913  
1 1 1 -11 18  2  o 45.648  2.4100 20176.64   2117.03   20315.67   2995.89   20037.98   2991.99   45.741  3.4161 45.424  3.4362 0.3169556      4.845345  
1 1 1 -11 18  3  o 100.246 3.2500 97138.66   6283.59   99871.96   8873.72   94389.74   8899.00   101.599 4.5340 98.759  4.6792 2.840340       6.515534  
1 1 1 -11 18  4  o 85.901  2.9817 71337.86   4939.00   64822.17   6977.95   77879.20   6991.67   81.814  4.4330 89.716  4.0458 -7.902397      6.001643  
1 1 1 -11 18  5  o 41.803  2.3498 16927.32   1889.36   13895.96   2680.47   19920.50   2663.53   37.752  3.7250 45.317  3.0614 -7.564991      4.821634  
1 1 1 -11 18  6  o 121.021 5.1732 141682.30  12062.79  0.0000     0.0000    141682.30  12062.79  ?       ?      121.021 5.1732 0.000000       5.173203  
1 1 1 -11 18  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 18  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 18  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 18  10 o 75.352  3.9814 54979.44   5773.13   54979.44   5773.13   0.0000     0.0000    75.352  3.9814 ?       ?      0.000000       3.981355  
1 1 1 -11 18  11 o 51.693  2.4573 25861.19   2446.13   25861.19   2446.13   0.0000     0.0000    51.693  2.4573 ?       ?      0.000000       2.457314  
1 1 1 -11 18  12 o 72.909  2.7598 51402.70   3878.85   51402.70   3878.85   0.0000     0.0000    72.909  2.7598 ?       ?      0.000000       2.759790  
1 1 1 -11 18  13 o 71.732  2.7402 49756.99   3788.98   49756.99   3788.98   0.0000     0.0000    71.732  2.7402 ?       ?      0.000000       2.740197  
1 1 1 -11 18  14 o 78.029  2.8357 58868.05   4265.93   58868.05   4265.93   0.0000     0.0000    78.029  2.8357 ?       ?      0.000000       2.835657  
1 1 1 -11 18  15 o 35.709  2.2830 12363.00   1566.17   12363.00   1566.17   0.0000     0.0000    35.709  2.2830 ?       ?      0.000000       2.283039  
1 1 1 -11 18  16 o 14.414  2.4989 2064.20    670.422   2064.20    670.422   0.0000     0.0000    14.414  2.4989 ?       ?      0.000000       2.498915  
1 1 1 -11 18  17 o 62.064  2.5591 37257.23   3060.70   37257.23   3060.70   0.0000     0.0000    62.064  2.5591 ?       ?      0.000000       2.559099  
1 1 1 -11 18  18 o 75.500  2.7702 55116.10   4032.30   55116.10   4032.30   0.0000     0.0000    75.500  2.7702 ?       ?      0.000000       2.770213  
1 1 1 -11 19  1  o 123.162 3.6984 146604.50  8786.81   143342.00  12404.25  149890.50  12448.73  121.724 5.2893 124.483 5.1897 -2.758774      7.410107  
1 1 1 -11 19  2  o 77.165  2.8360 57573.54   4219.10   56181.77   5944.64   58986.15   5989.01   76.170  4.0558 78.057  3.9862 -1.886749      5.686779  
1 1 1 -11 19  3  o 111.635 3.4713 120453.70  7474.61   117685.20  10551.35  123242.70  10590.15  110.286 4.9668 112.870 4.8699 -2.583405      6.955895  
1 1 1 -11 19  4  o 70.095  2.7224 47515.34   3678.34   52119.31   5204.13   42919.04   5199.79   73.376  3.6843 66.545  4.0655 6.830666       5.486597  
1 1 1 -11 19  5  o 83.212  2.9369 66943.41   4712.23   67873.63   6668.31   66015.53   6659.88   83.738  4.1363 82.578  4.1898 1.159683       5.887557  
1 1 1 -11 19  6  o 83.512  4.1536 67510.42   6677.85   0.0000     0.0000    67510.42   6677.85   ?       ?      83.512  4.1536 0.000000       4.153587  
1 1 1 -11 19  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 19  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 19  9  o 100.099 4.5980 96956.43   8864.83   96956.43   8864.83   0.0000     0.0000    100.099 4.5980 ?       ?      0.000000       4.598026  
1 1 1 -11 19  10 o 133.059 3.9163 171105.30  10052.53  171105.30  10052.53  0.0000     0.0000    133.059 3.9163 ?       ?      0.000000       3.916289  
1 1 1 -11 19  11 o 55.554  2.5113 29861.53   2687.35   29861.53   2687.35   0.0000     0.0000    55.554  2.5113 ?       ?      0.000000       2.511345  
1 1 1 -11 19  12 f 31.266  2.2910 9490.06    1373.71   9490.06    1373.71   0.0000     0.0000    31.266  2.2910 ?       ?      0.000000       2.290966  
1 1 1 -11 19  13 o 57.101  2.5201 31545.33   2772.13   31545.33   2772.13   0.0000     0.0000    57.101  2.5201 ?       ?      0.000000       2.520053  
1 1 1 -11 19  14 o 4.3856  1.8749 -14.2806   281.705   -14.2806   281.705   0.0000     0.0000    4.3856  1.8749 ?       ?      0.000000       1.874850  
1 1 1 -11 19  15 o 48.717  2.3908 22972.42   2242.51   22972.42   2242.51   0.0000     0.0000    48.717  2.3908 ?       ?      0.000000       2.390846  
1 1 1 -11 19  16 f 65.601  2.6117 41620.05   3302.16   41620.05   3302.16   0.0000     0.0000    65.601  2.6117 ?       ?      0.000000       2.611739  
1 1 1 -11 19  17 o 24.045  2.2444 5631.35    1030.15   5631.35    1030.15   0.0000     0.0000    24.045  2.2444 ?       ?      0.000000       2.244362  
1 1 1 -11 20  1  o 24.125  2.3021 5671.38    1059.57   4151.07    1483.03   7256.67    1514.39   20.392  3.9080 27.258  2.9224 -6.865351      4.879858  
1 1 1 -11 20  2  o 29.774  2.2817 8610.40    1302.00   7136.05    1825.98   10135.30   1857.02   26.946  3.5987 32.257  3.0159 -5.310925      4.695405  
1 1 1 -11 20  3  o 143.904 4.1369 200126.50  11484.96  195483.20  16208.05  204809.09  16276.54  142.161 5.9166 145.522 5.8033 -3.361816      8.287603  
1 1 1 -11 20  4  o 61.828  2.5920 36977.12   3088.08   35448.40   4362.31   38512.72   4372.12   60.473  3.7538 63.051  3.6056 -2.577927      5.204965  
1 1 1 -11 20  5  o 35.606  2.3069 12292.90   1577.72   13305.81   2237.83   11291.87   2224.68   36.986  3.1633 34.024  3.4326 2.962170       4.667936  
1 1 1 -11 20  6  o 83.650  4.1540 67733.84   6689.63   0.0000     0.0000    67733.84   6689.63   ?       ?      83.650  4.1540 0.000000       4.153987  
1 1 1 -11 20  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 20  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 20  9  o 89.264  3.0540 77029.68   5256.87   77029.68   5256.87   0.0000     0.0000    89.264  3.0540 ?       ?      0.000000       3.053955  
1 1 1 -11 20  10 o 47.108  2.4354 21485.60   2208.06   21485.60   2208.06   0.0000     0.0000    47.108  2.4354 ?       ?      0.000000       2.435363  
1 1 1 -11 20  11 o 53.242  2.4837 27432.10   2546.76   27432.10   2546.76   0.0000     0.0000    53.242  2.4837 ?       ?      0.000000       2.483700  
1 1 1 -11 20  12 o 85.614  2.9755 70861.48   4912.14   70861.48   4912.14   0.0000     0.0000    85.614  2.9755 ?       ?      0.000000       2.975490  
1 1 1 -11 20  13 o 35.219  2.2922 12027.68   1550.57   12027.68   1550.57   0.0000     0.0000    35.219  2.2922 ?       ?      0.000000       2.292217  
1 1 1 -11 20  14 o 8.4090  2.5289 687.771    443.940   687.771    443.940   0.0000     0.0000    8.4090  2.5289 ?       ?      0.000000       2.528944  
1 1 1 -11 20  15 o 47.783  3.4198 22159.66   3134.92   22159.66   3134.92   0.0000     0.0000    47.783  3.4198 ?       ?      0.000000       3.419838  
1 1 1 -11 21  1  o 111.781 3.4657 120768.00  7472.52   119796.90  10527.14  121754.20  10608.83  111.276 4.9108 112.183 4.9087 -0.9071732     6.943403  
1 1 1 -11 21  2  o 79.437  2.8690 61012.18   4394.17   64148.18   6174.97   57794.99   6254.39   81.411  3.9392 77.251  4.2082 4.160675       5.764244  
1 1 1 -11 21  3  f 106.827 3.3658 110304.40  6935.10   106798.20  9765.90   113871.20  9850.05   105.057 4.8264 108.492 4.7125 -3.435181      6.745450  
1 1 1 -11 21  4  o 80.868  2.8877 63227.13   4502.48   67325.51   6340.48   59058.23   6394.81   83.407  3.9475 78.090  4.2564 5.317177       5.805180  
1 1 1 -11 21  5  o 40.928  2.3338 16227.59   1836.99   15345.30   2593.33   17116.11   2602.47   39.718  3.4140 41.978  3.2352 -2.259335      4.703428  
1 1 1 -11 21  6  o 81.369  4.0956 64093.71   6415.10   0.0000     0.0000    64093.71   6415.10   ?       ?      81.369  4.0956 0.000000       4.095567  
1 1 1 -11 21  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 21  8  o 34.097  3.2423 11328.02   2109.40   11328.02   2109.40   0.0000     0.0000    34.097  3.2423 ?       ?      0.000000       3.242347  
1 1 1 -11 21  9  o 33.003  2.2973 10568.58   1455.10   10568.58   1455.10   0.0000     0.0000    33.003  2.2973 ?       ?      0.000000       2.297332  
1 1 1 -11 21  10 o 51.770  2.4580 25938.21   2450.51   25938.21   2450.51   0.0000     0.0000    51.770  2.4580 ?       ?      0.000000       2.458036  
1 1 1 -11 21  11 o 97.894  3.1912 92634.04   6025.02   92634.04   6025.02   0.0000     0.0000    97.894  3.1912 ?       ?      0.000000       3.191202  
1 1 1 -11 21  12 o 34.499  2.2663 11541.81   1501.54   11541.81   1501.54   0.0000     0.0000    34.499  2.2663 ?       ?      0.000000       2.266295  
1 1 1 -11 21  13 f 25.443  2.2206 6298.38    1080.16   6298.38    1080.16   0.0000     0.0000    25.443  2.2206 ?       ?      0.000000       2.220560  
1 1 1 -11 21  14 o 20.394  2.2065 4063.12    855.225   4063.12    855.225   0.0000     0.0000    20.394  2.2065 ?       ?      0.000000       2.206539  
1 1 1 -11 22  1  o 91.003  3.0687 80057.56   5385.35   82966.06   7564.03   77067.68   7669.14   92.597  4.2411 89.226  4.4648 3.370277       6.158090  
1 1 1 -11 22  2  o 92.612  3.0974 82913.23   5532.10   83539.66   7767.76   82268.47   7880.60   92.912  4.3411 92.196  4.4391 0.7158279      6.208887  
1 1 1 -11 22  3  o 24.215  2.3267 5714.21    1074.70   7151.32    1519.45   4275.56    1520.27   27.053  2.9564 20.698  3.9473 6.354921       4.931686  
1 1 1 -11 22  4  o 46.376  3.4071 20879.27   3030.17   0.0000     0.0000    20879.27   3030.17   ?       ?      46.376  3.4071 0.000000       3.407146  
1 1 1 -11 22  5  o 51.879  2.4338 26046.03   2431.64   24656.87   3420.70   27465.06   3457.29   50.408  3.5363 53.225  3.3810 -2.816612      4.892466  
1 1 1 -11 22  6  o 101.883 4.6320 100439.10  9089.97   0.0000     0.0000    100439.10  9089.97   ?       ?      101.883 4.6320 0.000000       4.631985  
1 1 1 -11 22  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 22  8  o 65.197  3.6997 41176.24   4639.15   41176.24   4639.15   0.0000     0.0000    65.197  3.6997 ?       ?      0.000000       3.699725  
1 1 1 -11 22  9  o 55.188  2.5078 29470.82   2665.81   29470.82   2665.81   0.0000     0.0000    55.188  2.5078 ?       ?      0.000000       2.507773  
1 1 1 -11 22  10 o 66.653  2.6454 42965.20   3398.38   42965.20   3398.38   0.0000     0.0000    66.653  2.6454 ?       ?      0.000000       2.645384  
1 1 1 -11 22  11 o 23.025  2.2451 5168.04    985.649   5168.04    985.649   0.0000     0.0000    23.025  2.2451 ?       ?      0.000000       2.245065  
1 1 1 -11 22  12 o 50.969  2.4016 25140.90   2357.31   25140.90   2357.31   0.0000     0.0000    50.969  2.4016 ?       ?      0.000000       2.401608  
1 1 1 -11 22  13 o 33.936  3.1435 11216.06   2036.81   11216.06   2036.81   0.0000     0.0000    33.936  3.1435 ?       ?      0.000000       3.143542  
1 1 1 -11 23  1  o 44.408  2.3755 19096.72   2029.86   20981.41   2833.78   17110.64   2909.01   46.506  3.1742 41.939  3.6273 4.567215       4.820097  
1 1 1 -11 23  2  f 46.587  2.3898 21012.06   2142.87   20850.51   2989.72   21182.72   3072.93   46.347  3.3632 46.711  3.4304 -0.3647995     4.803980  
1 1 1 -11 23  3  o 48.782  3.4723 23094.36   3249.76   0.0000     0.0000    23094.36   3249.76   ?       ?      48.782  3.4723 0.000000       3.472281  
1 1 1 -11 23  4  o 42.531  2.3610 17520.43   1931.63   14332.24   2685.50   20938.08   2780.45   38.351  3.6707 46.462  3.1168 -8.110508      4.815423  
1 1 1 -11 23  5  o 99.743  3.2226 96165.29   6199.38   102330.30  8720.96   89867.63   8814.27   102.850 4.4008 96.355  4.7514 6.495171       6.476370  
1 1 1 -11 23  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 23  7  o 60.686  3.5864 35685.05   4184.37   35685.05   4184.37   0.0000     0.0000    60.686  3.5864 ?       ?      0.000000       3.586369  
1 1 1 -11 23  8  o 57.757  2.5353 32273.44   2821.05   32273.44   2821.05   0.0000     0.0000    57.757  2.5353 ?       ?      0.000000       2.535340  
1 1 1 -11 23  9  f 82.277  2.8963 65448.44   4594.96   65448.44   4594.96   0.0000     0.0000    82.277  2.8963 ?       ?      0.000000       2.896333  
1 1 1 -11 23  10 o 26.132  2.2560 6643.28    1127.41   6643.28    1127.41   0.0000     0.0000    26.132  2.2560 ?       ?      0.000000       2.256025  
1 1 1 -11 23  11 o 31.036  2.2262 9349.05    1325.48   9349.05    1325.48   0.0000     0.0000    31.036  2.2262 ?       ?      0.000000       2.226231  
1 1 1 -11 24  1  o 23.795  2.2940 5517.93    1041.08   5180.39    1458.58   5868.48    1486.43   22.914  3.3990 24.441  3.2280 -1.526951      4.687562  
1 1 1 -11 24  2  o 39.385  2.3752 15032.76   1798.22   16219.62   2482.38   13722.29   2608.45   40.862  3.1705 37.521  3.6457 3.340881       4.831501  
1 1 1 -11 24  3  o 43.835  2.3906 18609.54   2016.12   21152.49   2824.07   15966.38   2879.17   46.698  3.1499 40.493  3.7235 6.205124       4.877114  
1 1 1 -11 24  4  o 35.205  2.3121 12019.30   1563.27   11452.02   2195.94   12602.20   2225.98   34.274  3.3608 35.981  3.2381 -1.706993      4.666892  
1 1 1 -11 24  5  o 61.706  2.5775 36830.77   3064.75   42218.55   4306.57   31302.46   4362.38   66.036  3.3883 56.795  4.0029 9.240578       5.244345  
1 1 1 -11 24  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 24  7  o 68.884  2.6581 45886.04   3529.39   53208.86   4989.00   38549.68   4993.61   74.150  3.4938 63.050  4.1237 11.10012       5.404796  
1 1 1 -11 24  8  o 32.156  2.3076 10035.70   1423.47   10035.70   1423.47   0.0000     0.0000    32.156  2.3076 ?       ?      0.000000       2.307590  
1 1 1 -11 24  9  o 40.139  2.3191 15608.84   1790.04   15608.84   1790.04   0.0000     0.0000    40.139  2.3191 ?       ?      0.000000       2.319119  
1 1 1 -11 25  1  o 10.319  3.0391 1043.42    646.405   621.097    816.295   1753.55    1058.50   9.2229  3.4310 13.350  3.8771 -4.127266      5.177252  
1 1 1 -11 25  2  o 28.788  2.3443 8055.27    1292.04   7880.15    1805.28   8239.18    1849.98   28.369  3.3603 29.016  3.3636 -0.6475201     4.754513  
1 1 1 -11 25  3  o 64.061  2.6308 39693.73   3247.74   42509.29   4545.35   36756.95   4642.18   66.254  3.5656 61.573  3.9244 4.681400       5.302243  
1 1 1 -11 25  4  o 75.006  2.7874 54398.80   4030.56   56977.34   5657.80   51741.73   5743.30   76.720  3.8307 73.088  4.0853 3.632820       5.600358  
1 1 1 -11 25  5  o 51.048  3.4731 25279.17   3403.59   0.0000     0.0000    25279.17   3403.59   ?       ?      51.048  3.4731 0.000000       3.473147  
1 1 1 -11 25  6  o 56.919  3.5264 31404.02   3857.29   31404.02   3857.29   0.0000     0.0000    56.919  3.5264 ?       ?      0.000000       3.526387  
1 1 1 -11 25  7  o 47.990  3.3522 22346.63   3087.26   22346.63   3087.26   0.0000     0.0000    47.990  3.3522 ?       ?      0.000000       3.352230  
1 1 1 -11 25  8  o 16.707  2.4846 2754.15    777.257   2754.15    777.257   0.0000     0.0000    16.707  2.4846 ?       ?      0.000000       2.484560  
1 1 1 -11 26  1  o 9.9276  2.9547 962.298    608.399   1262.90    830.194   613.573    894.175   11.415  3.4638 9.4599  3.5758 1.955600       4.978415  
1 1 1 -11 26  2  o 29.003  2.4056 8178.48    1335.32   9361.15    1863.67   6930.79    1914.20   30.975  3.1597 26.515  3.8507 4.460295       4.981112  
1 1 1 -11 26  3  o 53.017  2.4857 27201.36   2537.97   30783.63   3544.88   23434.04   3635.29   56.368  3.2705 49.112  3.8640 7.256138       5.062246  
1 1 1 -11 26  4  o 35.442  2.3252 12181.28   1582.72   14569.74   2203.58   9636.08    2274.74   38.731  2.9687 31.356  3.8362 7.374128       4.850760  
1 1 1 -11 26  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -11 27  1  o 23.158  2.4270 5235.17    1069.32   6095.32    1495.07   4334.29    1530.04   24.923  3.1784 20.843  3.9455 4.079609       5.066499  
1 1 1 -11 27  2  o 12.052  3.0824 1456.30    720.199   1954.37    1033.83   986.686    1003.86   13.989  3.7503 10.864  3.8376 3.125770       5.365850  
1 1 1 -11 27  3  f 21.904  2.4551 4690.94    1020.70   5791.12    1440.95   3583.00    1446.02   24.287  3.1460 18.900  4.0814 5.387390       5.153154  
1 1 1 -10 -22 7  o 7.9293  2.8534 505.365    557.494   505.365    557.494   0.0000     0.0000    7.9293  2.8534 ?       ?      0.000000       2.853408  
1 1 1 -10 -22 8  o 22.682  2.5289 5029.72    1088.94   5029.72    1088.94   0.0000     0.0000    22.682  2.5289 ?       ?      0.000000       2.528862  
1 1 1 -10 -22 9  o 26.025  2.3607 6593.88    1173.60   6593.88    1173.60   0.0000     0.0000    26.025  2.3607 ?       ?      0.000000       2.360725  
1 1 1 -10 -22 10 o 15.270  2.5666 2313.07    730.027   2313.07    730.027   0.0000     0.0000    15.270  2.5666 ?       ?      0.000000       2.566572  
1 1 1 -10 -22 11 o 20.213  2.3760 3999.51    909.783   3999.51    909.783   0.0000     0.0000    20.213  2.3760 ?       ?      0.000000       2.376009  
1 1 1 -10 -22 12 o 22.451  2.3108 4918.87    987.616   4918.87    987.616   0.0000     0.0000    22.451  2.3108 ?       ?      0.000000       2.310750  
1 1 1 -10 -22 13 o 27.612  2.2681 7411.63    1198.81   7411.63    1198.81   0.0000     0.0000    27.612  2.2681 ?       ?      0.000000       2.268112  
1 1 1 -10 -22 14 o 14.418  2.9460 2080.92    792.547   2080.92    792.547   0.0000     0.0000    14.418  2.9460 ?       ?      0.000000       2.946028  
1 1 1 -10 -22 15 o 22.865  2.5395 5110.60    1102.47   5110.60    1102.47   0.0000     0.0000    22.865  2.5395 ?       ?      0.000000       2.539453  
1 1 1 -10 -22 16 o 15.167  2.5750 2283.20    727.286   2497.03    1019.48   2061.59    1037.84   15.775  3.4433 14.346  3.7165 1.429507       5.066402  
1 1 1 -10 -22 17 o 24.223  2.3137 5717.37    1069.21   5664.72    1481.45   5774.61    1544.71   23.998  3.2825 24.219  3.3958 -0.2206936     4.722947  
1 1 1 -10 -22 18 o 18.019  2.4726 3194.12    837.793   3506.84    1171.07   2866.28    1199.06   18.774  3.3529 16.896  3.7704 1.877960       5.045599  
1 1 1 -10 -22 19 o 12.768  2.7214 1634.67    650.519   1362.21    913.427   1915.09    926.662   11.881  3.6389 13.815  3.4765 -1.934567      5.032709  
1 1 1 -10 -22 20 o 14.422  2.6515 2072.08    711.279   2043.57    999.783   2101.30    1012.13   14.274  3.6217 14.470  3.6288 -0.1964064     5.126864  
1 1 1 -10 -22 21 o 9.1446  2.7951 807.810    539.274   475.418    776.530   1117.45    749.485   8.6420  3.3165 10.761  3.2963 -2.118752      4.675968  
1 1 1 -10 -21 4  o 9.9624  2.8532 980.023    576.974   980.023    576.974   0.0000     0.0000    9.9624  2.8532 ?       ?      0.000000       2.853163  
1 1 1 -10 -21 5  o 6.5898  2.5252 278.678    449.719   278.678    449.719   0.0000     0.0000    6.5898  2.5252 ?       ?      0.000000       2.525156  
1 1 1 -10 -21 6  o 3.7657  1.7267 -208.7683  284.482   -208.7683  284.482   0.0000     0.0000    3.7657  1.7267 ?       ?      0.000000       1.726678  
1 1 1 -10 -21 7  o 30.809  2.3599 9219.06    1393.40   9219.06    1393.40   0.0000     0.0000    30.809  2.3599 ?       ?      0.000000       2.359881  
1 1 1 -10 -21 8  o 38.296  2.3689 14215.32   1743.38   14215.32   1743.38   0.0000     0.0000    38.296  2.3689 ?       ?      0.000000       2.368883  
1 1 1 -10 -21 9  o 21.004  2.4813 4319.48    987.117   4319.48    987.117   0.0000     0.0000    21.004  2.4813 ?       ?      0.000000       2.481350  
1 1 1 -10 -21 10 o 19.276  2.3636 3641.77    861.474   3641.77    861.474   0.0000     0.0000    19.276  2.3636 ?       ?      0.000000       2.363568  
1 1 1 -10 -21 11 o 29.323  2.2841 8352.79    1283.26   8352.79    1283.26   0.0000     0.0000    29.323  2.2841 ?       ?      0.000000       2.284123  
1 1 1 -10 -21 12 o 30.299  2.3725 8918.79    1377.19   8918.79    1377.19   0.0000     0.0000    30.299  2.3725 ?       ?      0.000000       2.372542  
1 1 1 -10 -21 13 o 19.824  2.7330 3866.70    1018.51   3866.70    1018.51   0.0000     0.0000    19.824  2.7330 ?       ?      0.000000       2.732966  
1 1 1 -10 -21 14 o 12.146  3.1369 1478.07    740.899   1478.07    740.899   0.0000     0.0000    12.146  3.1369 ?       ?      0.000000       3.136863  
1 1 1 -10 -21 15 o 7.0683  2.8583 197.364    604.307   197.364    604.307   0.0000     0.0000    7.0683  2.8583 ?       ?      0.000000       2.858257  
1 1 1 -10 -21 16 o 12.257  2.7206 1508.22    627.203   1801.85    886.222   1213.55    887.778   13.404  3.4145 11.333  3.6055 2.071265       4.965697  
1 1 1 -10 -21 17 o 14.052  2.6736 1970.52    699.059   2243.41    983.097   1691.41    994.235   14.944  3.4728 13.087  3.7445 1.857060       5.107056  
1 1 1 -10 -21 18 o 19.412  2.0430 3678.80    754.393   3616.01    937.284   3794.31    1271.20   19.177  2.5975 19.527  3.4994 -0.3502407     4.358117  
1 1 1 -10 -21 19 o 20.978  2.4034 4305.35    956.133   5469.76    1336.05   3082.94    1368.91   23.611  2.9975 17.517  4.1166 6.093658       5.092263  
1 1 1 -10 -21 20 o 6.6978  2.5511 296.908    457.224   -39.2329   688.933   561.510    611.242   6.8477  2.9298 8.3302  2.9890 -1.482414      4.185454  
1 1 1 -10 -21 21 o 7.5977  2.6705 487.127    485.654   -50.3241   715.762   945.657    661.124   6.9570  2.9816 9.9463  3.1044 -2.989317      4.304326  
1 1 1 -10 -21 22 o 23.461  2.3442 5367.90    1047.91   5242.28    1467.42   5498.61    1496.94   23.053  3.3978 23.624  3.3770 -0.5710754     4.790541  
1 1 1 -10 -21 23 o 9.5356  2.8635 884.893    569.489   1338.42    823.675   469.539    788.250   11.681  3.4280 8.6684  3.3376 3.012675       4.784427  
1 1 1 -10 -20 1  o 31.825  2.3152 9831.94    1413.20   9831.94    1413.20   0.0000     0.0000    31.825  2.3152 ?       ?      0.000000       2.315156  
1 1 1 -10 -20 2  o 10.459  2.6855 1096.42    545.182   1096.42    545.182   0.0000     0.0000    10.459  2.6855 ?       ?      0.000000       2.685506  
1 1 1 -10 -20 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -20 4  o 32.986  2.3044 10557.66   1458.71   10557.66   1458.71   0.0000     0.0000    32.986  2.3044 ?       ?      0.000000       2.304370  
1 1 1 -10 -20 5  o 21.675  2.3702 4590.70    975.979   4590.70    975.979   0.0000     0.0000    21.675  2.3702 ?       ?      0.000000       2.370180  
1 1 1 -10 -20 6  o 30.347  2.3378 8945.22    1359.53   8945.22    1359.53   0.0000     0.0000    30.347  2.3378 ?       ?      0.000000       2.337791  
1 1 1 -10 -20 7  o 17.509  2.7562 3032.48    901.223   3032.48    901.223   0.0000     0.0000    17.509  2.7562 ?       ?      0.000000       2.756204  
1 1 1 -10 -20 8  o 33.630  2.3084 10972.05   1490.13   10972.05   1490.13   0.0000     0.0000    33.630  2.3084 ?       ?      0.000000       2.308409  
1 1 1 -10 -20 9  o 25.775  2.3793 6469.60    1170.98   6469.60    1170.98   0.0000     0.0000    25.775  2.3793 ?       ?      0.000000       2.379308  
1 1 1 -10 -20 10 o 22.104  2.5517 4780.51    1069.28   4780.51    1069.28   0.0000     0.0000    22.104  2.5517 ?       ?      0.000000       2.551745  
1 1 1 -10 -20 11 o 19.140  2.7800 3611.51    997.573   3611.51    997.573   0.0000     0.0000    19.140  2.7800 ?       ?      0.000000       2.780035  
1 1 1 -10 -20 12 o 37.062  2.4014 13319.36   1709.57   13319.36   1709.57   0.0000     0.0000    37.062  2.4014 ?       ?      0.000000       2.401432  
1 1 1 -10 -20 13 o 59.107  2.5781 33799.10   2935.79   33799.10   2935.79   0.0000     0.0000    59.107  2.5781 ?       ?      0.000000       2.578110  
1 1 1 -10 -20 14 o 18.538  2.8974 3398.10    1003.37   3398.10    1003.37   0.0000     0.0000    18.538  2.8974 ?       ?      0.000000       2.897438  
1 1 1 -10 -20 15 o 13.230  2.6747 1751.34    659.841   2452.79    927.692   1033.12    938.719   15.655  3.1771 10.847  3.7183 4.808639       4.890741  
1 1 1 -10 -20 16 o 8.9302  2.6976 774.298    504.331   81.637     723.701   1428.28    703.203   7.3218  3.0609 11.934  3.0423 -4.612677      4.315658  
1 1 1 -10 -20 17 o 24.798  2.3078 5989.39    1092.55   6819.92    1510.58   5078.35    1582.10   26.404  3.0164 22.633  3.7509 3.771742       4.813356  
1 1 1 -10 -20 18 o 34.197  2.3016 11343.32   1511.15   12284.29   2086.20   10304.59   2191.90   35.535  3.0700 32.474  3.5530 3.061630       4.695631  
1 1 1 -10 -20 19 o 25.782  2.3302 6471.04    1147.70   8023.29    1594.72   4803.21    1653.02   28.677  2.9202 21.956  4.0476 6.721525       4.991092  
1 1 1 -10 -20 20 o 4.8202  2.1279 -125.6072  387.945   -168.1273  607.029   -96.2502   504.392   6.0961  2.6776 5.6719  2.4670 0.4242277      3.640792  
1 1 1 -10 -20 21 o 23.744  1.8764 5477.66    853.391   6709.47    1531.92   4923.38    1027.61   26.178  3.0896 22.452  2.4076 3.726612       3.916890  
1 1 1 -10 -20 22 o 37.169  2.3249 13392.42   1660.49   14321.25   2310.40   12400.07   2388.11   38.383  3.1444 35.663  3.5130 2.720150       4.714716  
1 1 1 -10 -20 23 o 11.984  2.8230 1442.79    642.490   770.411    927.678   2062.62    890.688   10.019  3.6698 14.330  3.2884 -4.310413      4.927587  
1 1 1 -10 -20 24 o 14.477  2.4349 2079.36    656.629   2385.73    1043.78   1878.70    844.718   15.410  3.5764 13.675  3.2473 1.735672       4.830652  
1 1 1 -10 -20 25 o 21.181  3.4284 4443.16    1354.52   4443.16    1354.52   0.0000     0.0000    21.181  3.4284 ?       ?      0.000000       3.428422  
1 1 1 -10 -19 1  o 12.695  2.7932 1617.41    666.172   1617.41    666.172   0.0000     0.0000    12.695  2.7932 ?       ?      0.000000       2.793245  
1 1 1 -10 -19 2  f 9.2583  2.5991 850.042    483.648   850.042    483.648   0.0000     0.0000    9.2583  2.5991 ?       ?      0.000000       2.599122  
1 1 1 -10 -19 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -19 4  o 33.811  2.3104 11090.10   1499.53   11090.10   1499.53   0.0000     0.0000    33.811  2.3104 ?       ?      0.000000       2.310399  
1 1 1 -10 -19 5  o 33.739  2.3474 11044.84   1519.93   11044.84   1519.93   0.0000     0.0000    33.739  2.3474 ?       ?      0.000000       2.347366  
1 1 1 -10 -19 6  o 52.833  2.4975 27013.88   2541.00   27013.88   2541.00   0.0000     0.0000    52.833  2.4975 ?       ?      0.000000       2.497453  
1 1 1 -10 -19 7  o 70.209  2.7147 47669.02   3673.93   47669.02   3673.93   0.0000     0.0000    70.209  2.7147 ?       ?      0.000000       2.714729  
1 1 1 -10 -19 8  o 49.556  2.5018 23773.94   2386.53   23773.94   2386.53   0.0000     0.0000    49.556  2.5018 ?       ?      0.000000       2.501763  
1 1 1 -10 -19 9  o 17.132  3.2111 2926.93    1023.41   2926.93    1023.41   0.0000     0.0000    17.132  3.2111 ?       ?      0.000000       3.211128  
1 1 1 -10 -19 10 o 12.830  3.5623 1635.82    913.929   1635.82    913.929   0.0000     0.0000    12.830  3.5623 ?       ?      0.000000       3.562274  
1 1 1 -10 -19 11 o 24.961  2.7474 6088.96    1302.51   6088.96    1302.51   0.0000     0.0000    24.961  2.7474 ?       ?      0.000000       2.747438  
1 1 1 -10 -19 12 o 42.703  2.4921 17668.20   2046.29   17668.20   2046.29   0.0000     0.0000    42.703  2.4921 ?       ?      0.000000       2.492134  
1 1 1 -10 -19 13 o 38.138  2.5134 14105.86   1840.87   14105.86   1840.87   0.0000     0.0000    38.138  2.5134 ?       ?      0.000000       2.513409  
1 1 1 -10 -19 14 o 42.788  3.4331 17792.62   2813.10   17792.62   2813.10   0.0000     0.0000    42.788  3.4331 ?       ?      0.000000       3.433088  
1 1 1 -10 -19 15 o 23.693  2.4295 5477.36    1095.88   7068.47    1568.51   3959.91    1531.77   26.880  3.0769 19.883  4.1245 6.997446       5.145747  
1 1 1 -10 -19 16 o 35.437  2.4753 12185.38   1683.40   17333.89   2423.40   7384.49    2340.15   42.263  2.9884 27.280  4.6057 14.98334       5.490266  
1 1 1 -10 -19 17 o 8.7964  3.1428 632.098    675.006   1797.97    1255.96   158.561    800.434   13.713  4.2786 7.8691  3.2482 5.844146       5.371850  
1 1 1 -10 -19 18 o 36.311  2.3885 12786.34   1665.57   16328.42   2348.70   9203.09    2362.31   41.013  2.9858 30.599  4.1007 10.41387       5.072535  
1 1 1 -10 -19 19 o 44.037  1.9560 18762.94   1659.38   19698.07   2035.18   16908.38   2866.07   45.105  2.3444 41.691  3.5948 3.414116       4.291725  
1 1 1 -10 -19 20 o 11.473  2.8223 1321.74    620.941   1230.89    894.766   1406.14    862.414   11.404  3.6186 11.970  3.5063 -0.5654879     5.038742  
1 1 1 -10 -19 21 o 21.831  2.3919 4657.36    991.939   5524.69    1392.94   3764.98    1412.90   23.716  3.1166 19.399  3.9066 4.316969       4.997523  
1 1 1 -10 -19 22 o 46.190  2.3840 20656.44   2119.41   20700.52   2941.45   20608.85   3056.47   46.182  3.3202 46.069  3.4608 0.1132355      4.795915  
1 1 1 -10 -19 23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -19 24 o 13.380  4.5056 1608.24    1377.68   0.0000     0.0000    1608.24    1377.68   ?       ?      13.380  4.5056 0.000000       4.505594  
1 1 1 -10 -19 25 o 30.990  2.1943 9320.02    1304.75   8868.51    1815.91   9801.87    1875.94   30.140  3.1670 31.709  3.1031 -1.569332      4.433881  
1 1 1 -10 -19 26 o 24.379  2.7913 5813.96    1290.49   5578.09    1780.07   6075.27    1873.59   23.706  4.0325 24.761  4.0586 -1.055136      5.721334  
1 1 1 -10 -18 1  o 27.321  2.2252 7255.66    1163.95   7255.66    1163.95   0.0000     0.0000    27.321  2.2252 ?       ?      0.000000       2.225230  
1 1 1 -10 -18 2  o 10.522  3.5213 1001.34    841.606   1001.34    841.606   0.0000     0.0000    10.522  3.5213 ?       ?      0.000000       3.521328  
1 1 1 -10 -18 3  o 21.072  3.6938 4413.55    1448.36   4413.55    1448.36   0.0000     0.0000    21.072  3.6938 ?       ?      0.000000       3.693771  
1 1 1 -10 -18 4  o 7.4503  2.9082 317.448    604.713   317.448    604.713   0.0000     0.0000    7.4503  2.9082 ?       ?      0.000000       2.908175  
1 1 1 -10 -18 5  o 27.915  2.3475 7577.46    1253.81   7577.46    1253.81   0.0000     0.0000    27.915  2.3475 ?       ?      0.000000       2.347519  
1 1 1 -10 -18 6  o 9.4192  3.1226 810.481    662.097   810.481    662.097   0.0000     0.0000    9.4192  3.1226 ?       ?      0.000000       3.122560  
1 1 1 -10 -18 7  o 50.434  2.4447 24619.08   2374.02   24619.08   2374.02   0.0000     0.0000    50.434  2.4447 ?       ?      0.000000       2.444693  
1 1 1 -10 -18 8  o 32.626  2.4067 10334.15   1505.69   10334.15   1505.69   0.0000     0.0000    32.626  2.4067 ?       ?      0.000000       2.406661  
1 1 1 -10 -18 9  o 33.629  2.4331 10977.15   1569.50   10977.15   1569.50   0.0000     0.0000    33.629  2.4331 ?       ?      0.000000       2.433146  
1 1 1 -10 -18 10 o 18.201  2.9574 3281.45    1003.87   3281.45    1003.87   0.0000     0.0000    18.201  2.9574 ?       ?      0.000000       2.957352  
1 1 1 -10 -18 11 o 30.508  2.4370 9044.34    1423.86   9044.34    1423.86   0.0000     0.0000    30.508  2.4370 ?       ?      0.000000       2.436983  
1 1 1 -10 -18 12 o 29.647  2.4562 8545.19    1393.65   8545.19    1393.65   0.0000     0.0000    29.647  2.4562 ?       ?      0.000000       2.456171  
1 1 1 -10 -18 13 o 30.686  2.5360 9154.42    1489.45   9154.42    1489.45   0.0000     0.0000    30.686  2.5360 ?       ?      0.000000       2.535999  
1 1 1 -10 -18 14 o 56.604  2.5905 31002.69   2824.22   41158.69   3973.90   20638.05   4014.51   65.211  3.1649 46.004  4.5794 19.20711       5.566676  
1 1 1 -10 -18 15 o 17.449  2.9557 3021.53    960.478   4943.42    1530.26   1772.21    1233.77   22.333  3.6757 13.609  4.2398 8.724272       5.611284  
1 1 1 -10 -18 16 o 63.352  2.6728 38822.72   3262.67   49273.43   4579.75   28052.44   4649.25   71.356  3.3326 53.709  4.5244 17.64711       5.619237  
1 1 1 -10 -18 17 o 21.119  2.6291 4373.24    1049.13   5865.38    1582.26   3202.53    1401.52   24.404  3.4536 17.855  4.1446 6.549738       5.394885  
1 1 1 -10 -18 18 o 41.246  2.4882 16486.75   1972.74   23218.86   2825.15   10080.58   2755.91   48.945  3.0033 31.985  4.5933 16.96007       5.487982  
1 1 1 -10 -18 19 o 7.3233  2.9057 267.255    612.377   1240.84    1190.54   -83.0005   714.084   12.023  4.1843 6.8713  2.9620 5.151921       5.126582  
1 1 1 -10 -18 20 o 9.8782  3.3078 882.069    742.631   1920.35    1470.64   526.696    860.386   14.350  4.6479 9.0964  3.4909 5.253489       5.812891  
1 1 1 -10 -18 21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -18 22 o 17.046  4.4204 2910.71    1467.25   0.0000     0.0000    2910.71    1467.25   ?       ?      17.046  4.4204 0.000000       4.420359  
1 1 1 -10 -18 23 o 14.580  3.5949 2134.58    1005.75   3213.23    1395.07   967.237    1451.29   17.885  4.1234 11.988  4.5501 5.897041       6.140488  
1 1 1 -10 -18 24 o 23.816  2.5609 5540.31    1159.40   4076.27    1604.77   7138.86    1676.87   20.167  4.2545 26.991  3.2845 -6.824724      5.374825  
1 1 1 -10 -18 25 o 25.666  2.7356 6432.95    1335.07   5824.94    1843.64   7103.33    1935.88   24.230  4.0852 26.851  3.8427 -2.621195      5.608490  
1 1 1 -10 -18 26 o 11.846  3.7109 1338.64    943.818   1830.47    1309.72   807.302    1361.30   13.878  4.3748 11.383  4.3853 2.494721       6.194321  
1 1 1 -10 -18 27 o 38.149  2.2410 14101.71   1643.75   12577.78   2524.58   15223.18   2165.70   35.902  3.6938 39.603  2.8507 -3.701481      4.665941  
1 1 1 -10 -17 1  o 40.344  2.3133 15767.91   1794.80   15767.91   1794.80   0.0000     0.0000    40.344  2.3133 ?       ?      0.000000       2.313322  
1 1 1 -10 -17 2  o 51.375  3.5531 25608.00   3503.57   25608.00   3503.57   0.0000     0.0000    51.375  3.5531 ?       ?      0.000000       3.553143  
1 1 1 -10 -17 3  o 67.705  3.6953 44395.11   4813.34   44395.11   4813.34   0.0000     0.0000    67.705  3.6953 ?       ?      0.000000       3.695255  
1 1 1 -10 -17 4  o 10.659  2.7973 1136.97    582.959   1136.97    582.959   0.0000     0.0000    10.659  2.7973 ?       ?      0.000000       2.797325  
1 1 1 -10 -17 5  o 28.455  2.3563 7872.10    1283.28   7872.10    1283.28   0.0000     0.0000    28.455  2.3563 ?       ?      0.000000       2.356339  
1 1 1 -10 -17 6  f 66.990  2.6336 43399.74   3400.46   43399.74   3400.46   0.0000     0.0000    66.990  2.6336 ?       ?      0.000000       2.633582  
1 1 1 -10 -17 7  o 47.767  2.4048 22087.55   2211.21   22087.55   2211.21   0.0000     0.0000    47.767  2.4048 ?       ?      0.000000       2.404778  
1 1 1 -10 -17 8  o 34.477  2.3418 11530.87   1549.99   11530.87   1549.99   0.0000     0.0000    34.477  2.3418 ?       ?      0.000000       2.341817  
1 1 1 -10 -17 9  o 59.053  2.5348 33735.05   2884.00   33735.05   2884.00   0.0000     0.0000    59.053  2.5348 ?       ?      0.000000       2.534760  
1 1 1 -10 -17 10 o 59.222  2.5623 33929.36   2923.53   33929.36   2923.53   0.0000     0.0000    59.222  2.5623 ?       ?      0.000000       2.562267  
1 1 1 -10 -17 11 o 19.786  2.6266 3846.80    978.906   3846.80    978.906   0.0000     0.0000    19.786  2.6266 ?       ?      0.000000       2.626618  
1 1 1 -10 -17 12 o 24.456  2.4905 5835.29    1159.89   5835.29    1159.89   0.0000     0.0000    24.456  2.4905 ?       ?      0.000000       2.490519  
1 1 1 -10 -17 13 o 21.285  3.3344 4480.31    1325.65   4480.31    1325.65   0.0000     0.0000    21.285  3.3344 ?       ?      0.000000       3.334362  
1 1 1 -10 -17 14 o 32.028  2.2990 9956.32    1412.53   11457.14   1956.83   8323.49    2041.07   34.317  2.9823 29.124  3.7132 5.192223       4.762538  
1 1 1 -10 -17 15 o 46.923  1.9831 21298.34   1792.96   22536.50   2202.73   18867.38   3086.48   48.252  2.3711 44.052  3.6611 4.200932       4.361840  
1 1 1 -10 -17 16 o 13.530  2.9914 1837.55    760.841   2423.83    1204.86   1448.70    981.228   15.550  3.9920 12.265  3.7743 3.284779       5.493776  
1 1 1 -10 -17 17 o 22.941  2.6679 5150.42    1159.92   7382.00    1782.48   3511.39    1527.61   27.435  3.4397 18.696  4.3180 8.738808       5.520527  
1 1 1 -10 -17 18 o 36.802  1.8579 13111.17   1316.15   18817.02   2163.93   9761.06    1658.10   44.070  2.5535 31.676  2.7373 12.39428       3.743410  
1 1 1 -10 -17 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -17 20 o 49.633  3.6045 23912.99   3431.43   0.0000     0.0000    23912.99   3431.43   ?       ?      49.633  3.6045 0.000000       3.604458  
1 1 1 -10 -17 21 f 76.660  2.8403 56824.52   4197.69   59457.17   5847.97   54026.33   6029.03   78.374  3.8757 74.682  4.1971 3.691597       5.712877  
1 1 1 -10 -17 22 o 37.383  2.5203 13555.86   1808.89   15737.57   2498.84   11153.96   2621.92   40.240  3.2429 33.738  4.1087 6.502430       5.234334  
1 1 1 -10 -17 23 o 40.496  2.2375 15883.68   1743.06   15288.53   2210.65   16861.75   2833.98   39.685  2.9046 41.636  3.5586 -1.951511      4.593482  
1 1 1 -10 -17 24 o 35.295  2.5289 12090.90   1712.33   11307.29   2363.22   12957.03   2484.53   34.024  3.6537 36.457  3.5748 -2.432152      5.111637  
1 1 1 -10 -17 25 o 18.045  3.2910 3242.72    1104.61   4135.40    1527.36   2263.81    1599.43   20.338  4.0312 15.409  4.8314 4.929080       6.292243  
1 1 1 -10 -17 26 o 45.339  2.2110 19896.39   1930.06   17896.78   2992.03   21321.43   2525.84   42.897  3.6462 46.907  2.8011 -4.010010      4.597923  
1 1 1 -10 -17 27 o 11.122  3.6826 1131.47    920.953   326.819    1277.76   2001.40    1328.57   10.091  4.1279 14.385  4.3853 -4.294267      6.022499  
1 1 1 -10 -17 28 o 13.719  3.6370 1881.81    979.084   1441.80    1345.72   2376.65    1427.13   12.884  4.4506 15.536  4.4990 -2.651494      6.328379  
1 1 1 -10 -16 1  o 64.814  2.6166 40630.07   3268.51   40630.07   3268.51   0.0000     0.0000    64.814  2.6166 ?       ?      0.000000       2.616637  
1 1 1 -10 -16 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -16 3  o 65.118  3.6605 41074.88   4584.84   41074.88   4584.84   0.0000     0.0000    65.118  3.6605 ?       ?      0.000000       3.660521  
1 1 1 -10 -16 4  o 13.610  3.0474 1859.77    780.997   1859.77    780.997   0.0000     0.0000    13.610  3.0474 ?       ?      0.000000       3.047437  
1 1 1 -10 -16 5  o 15.282  2.8132 2326.89    799.686   2326.89    799.686   0.0000     0.0000    15.282  2.8132 ?       ?      0.000000       2.813238  
1 1 1 -10 -16 6  o 15.224  2.8250 2310.23    800.015   2310.23    800.015   0.0000     0.0000    15.224  2.8250 ?       ?      0.000000       2.824978  
1 1 1 -10 -16 7  f 49.857  2.4515 24060.14   2353.14   24060.14   2353.14   0.0000     0.0000    49.857  2.4515 ?       ?      0.000000       2.451472  
1 1 1 -10 -16 8  o 30.911  2.3747 9280.49    1406.70   9280.49    1406.70   0.0000     0.0000    30.911  2.3747 ?       ?      0.000000       2.374673  
1 1 1 -10 -16 9  o 48.043  2.4498 22345.07   2265.41   22345.07   2265.41   0.0000     0.0000    48.043  2.4498 ?       ?      0.000000       2.449777  
1 1 1 -10 -16 10 o 126.084 3.7315 153639.00  9076.09   153639.00  9076.09   0.0000     0.0000    126.084 3.7315 ?       ?      0.000000       3.731526  
1 1 1 -10 -16 11 o 73.934  2.7562 52855.10   3928.52   52855.10   3928.52   0.0000     0.0000    73.934  2.7562 ?       ?      0.000000       2.756248  
1 1 1 -10 -16 12 o 62.156  2.5904 37369.61   3102.58   37369.61   3102.58   0.0000     0.0000    62.156  2.5904 ?       ?      0.000000       2.590382  
1 1 1 -10 -16 13 o 37.986  2.3164 13984.91   1691.22   14864.76   2342.17   13026.41   2444.61   39.111  3.1270 36.562  3.5051 2.549015       4.697183  
1 1 1 -10 -16 14 o 72.715  2.7540 51129.04   3860.36   56982.69   5366.56   44852.20   5557.17   76.734  3.6317 68.021  4.2516 8.712273       5.591596  
1 1 1 -10 -16 15 o 30.074  1.7671 8763.26    1021.76   9621.95    1223.41   6783.21    1857.77   31.502  2.0216 26.236  3.7751 5.266058       4.282372  
1 1 1 -10 -16 16 o 37.022  2.3226 13287.13   1652.23   14875.04   2290.47   11564.53   2385.64   39.130  3.0552 34.415  3.6448 4.715412       4.755939  
1 1 1 -10 -16 17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -16 18 o 15.412  3.7048 2386.23    1089.04   0.0000     0.0000    2386.23    1089.04   ?       ?      15.412  3.7048 0.000000       3.704842  
1 1 1 -10 -16 19 f 5.8876  2.4673 45.298     471.940   631.064    699.073   -445.2210  639.718   8.8701  3.1948 5.6931  2.6025 3.176948       4.120658  
1 1 1 -10 -16 20 o 76.528  2.7250 56622.40   4020.91   64690.88   5470.25   47139.33   5930.42   81.777  3.4717 69.730  4.4268 12.04710       5.625704  
1 1 1 -10 -16 21 o 91.723  3.0374 81326.29   5372.87   81118.79   7576.71   81536.17   7620.24   91.555  4.2972 91.790  4.3108 -0.2351227     6.086747  
1 1 1 -10 -16 22 o 13.250  3.7300 1740.09    994.637   3464.14    1390.75   -65.0001   1423.06   18.585  3.9939 9.8690  4.2163 8.715925       5.807636  
1 1 1 -10 -16 23 o 37.020  2.5143 13294.46   1786.88   13163.74   2468.12   13438.45   2590.38   36.754  3.5202 37.126  3.6605 -0.3714294     5.078468  
1 1 1 -10 -16 24 o 45.683  2.5032 20212.01   2199.94   18184.79   3035.34   22455.32   3193.02   43.241  3.6694 48.099  3.4606 -4.858242      5.043819  
1 1 1 -10 -16 25 o 24.026  2.6555 5642.03    1211.59   4988.11    1754.94   6237.56    1674.76   22.362  4.2183 25.169  3.5435 -2.807022      5.509118  
1 1 1 -10 -16 26 o 11.207  3.6906 1154.68    925.364   1108.57    1279.03   1205.31    1340.45   11.881  4.3156 12.271  4.4234 -0.3897018     6.179922  
1 1 1 -10 -16 27 o 17.617  3.3038 3095.09    1082.75   2483.99    1493.21   3772.68    1572.34   15.884  4.6026 19.386  4.3113 -3.501361      6.306458  
1 1 1 -10 -16 28 o 26.375  2.7170 6788.24    1364.13   6053.44    1879.93   7605.43    1982.51   24.712  4.0815 27.809  3.7901 -3.096647      5.569863  
1 1 1 -10 -16 29 o 13.439  4.5413 1615.72    1399.60   0.0000     0.0000    1615.72    1399.60   ?       ?      13.439  4.5413 0.000000       4.541317  
1 1 1 -10 -15 1  o 55.936  2.5003 30272.84   2694.17   30272.84   2694.17   0.0000     0.0000    55.936  2.5003 ?       ?      0.000000       2.500350  
1 1 1 -10 -15 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -15 3  o 30.305  3.3330 8975.34    1918.51   8975.34    1918.51   0.0000     0.0000    30.305  3.3330 ?       ?      0.000000       3.333032  
1 1 1 -10 -15 4  o 77.623  2.8253 58258.09   4228.21   58258.09   4228.21   0.0000     0.0000    77.623  2.8253 ?       ?      0.000000       2.825276  
1 1 1 -10 -15 5  o 35.731  2.3493 12381.32   1612.11   12381.32   1612.11   0.0000     0.0000    35.731  2.3493 ?       ?      0.000000       2.349276  
1 1 1 -10 -15 6  o 54.403  2.5038 28639.62   2623.55   28639.62   2623.55   0.0000     0.0000    54.403  2.5038 ?       ?      0.000000       2.503808  
1 1 1 -10 -15 7  o 56.619  2.5181 31015.39   2746.46   31015.39   2746.46   0.0000     0.0000    56.619  2.5181 ?       ?      0.000000       2.518095  
1 1 1 -10 -15 8  o 108.239 3.3902 113237.40  7077.78   113237.40  7077.78   0.0000     0.0000    108.239 3.3902 ?       ?      0.000000       3.390166  
1 1 1 -10 -15 9  o 109.263 3.3973 115388.70  7159.87   115388.70  7159.87   0.0000     0.0000    109.263 3.3973 ?       ?      0.000000       3.397282  
1 1 1 -10 -15 10 o 86.322  2.9687 72036.58   4941.54   72036.58   4941.54   0.0000     0.0000    86.322  2.9687 ?       ?      0.000000       2.968655  
1 1 1 -10 -15 11 o 49.668  2.4901 23880.49   2380.88   23880.49   2380.88   0.0000     0.0000    49.668  2.4901 ?       ?      0.000000       2.490105  
1 1 1 -10 -15 12 o 30.986  2.4028 9326.99    1426.63   9326.99    1426.63   0.0000     0.0000    30.986  2.4028 ?       ?      0.000000       2.402791  
1 1 1 -10 -15 13 o 55.121  2.5467 29400.62   2703.68   37385.82   3789.28   21119.59   3858.83   62.143  3.1679 46.565  4.3411 15.57724       5.374044  
1 1 1 -10 -15 14 o 73.723  2.7874 52555.75   3961.40   61519.42   5521.54   43048.04   5686.64   79.738  3.5949 66.621  4.4453 13.11684       5.717010  
1 1 1 -10 -15 15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -15 16 o 48.176  3.4928 22528.95   3227.57   0.0000     0.0000    22528.95   3227.57   ?       ?      48.176  3.4928 0.000000       3.492795  
1 1 1 -10 -15 17 o 22.307  2.3911 4860.17    1014.01   5035.69    1411.89   4673.18    1457.25   22.594  3.3360 21.710  3.6018 0.8833370      4.909384  
1 1 1 -10 -15 18 o 11.331  2.9336 1286.25    646.919   2107.88    922.058   489.706    907.870   14.485  3.3612 9.1639  3.5673 5.321337       4.901310  
1 1 1 -10 -15 19 o 35.112  2.3220 11956.24   1565.64   12773.98   2176.35   11079.11   2253.99   36.236  3.1410 33.690  3.5160 2.545841       4.714703  
1 1 1 -10 -15 20 o 11.391  2.9644 1299.47    658.322   1518.44    936.550   1085.60    925.564   12.444  3.6563 10.984  3.6930 1.460376       5.196779  
1 1 1 -10 -15 21 o 100.206 3.2468 97061.00   6274.89   99018.63   8770.94   95008.54   8980.86   101.165 4.5007 99.081  4.7070 2.083405       6.512397  
1 1 1 -10 -15 22 o 79.738  2.8199 61471.02   4335.47   70960.65   6278.08   52819.86   5994.32   85.641  3.8054 73.840  4.2212 11.80103       5.683264  
1 1 1 -10 -15 23 o 38.741  2.5110 14553.00   1868.52   13817.37   2582.95   15360.60   2706.35   37.657  3.5954 39.725  3.5656 -2.068104      5.063602  
1 1 1 -10 -15 24 o 44.761  2.5034 19407.03   2155.37   16666.85   2974.16   22437.94   3127.95   41.375  3.7633 48.086  3.3901 -6.710613      5.065078  
1 1 1 -10 -15 25 o 53.970  2.5480 28188.71   2648.25   25451.95   3661.23   31191.78   3835.22   51.205  3.7279 56.727  3.5182 -5.521523      5.125925  
1 1 1 -10 -15 26 o 35.027  2.5362 11908.95   1703.97   12496.37   2349.19   11256.75   2475.33   35.810  3.4392 33.926  3.8458 1.883358       5.159293  
1 1 1 -10 -15 27 f 24.579  2.7972 5909.04    1304.17   6726.52    1797.85   5001.11    1894.70   26.139  3.6618 22.354  4.5440 3.785725       5.835770  
1 1 1 -10 -15 28 o 16.566  4.4545 2739.66    1455.80   2739.66    1455.80   0.0000     0.0000    16.566  4.4545 ?       ?      0.000000       4.454471  
1 1 1 -10 -15 29 o 36.431  2.2652 12865.13   1585.78   12046.75   2007.57   14222.97   2585.93   35.195  2.9817 38.215  3.5443 -3.020046      4.631668  
1 1 1 -10 -15 30 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -14 1  o 59.946  2.5593 34762.59   2956.08   34762.59   2956.08   0.0000     0.0000    59.946  2.5593 ?       ?      0.000000       2.559330  
1 1 1 -10 -14 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -14 3  o 120.836 5.1316 141245.20  11947.75  141245.20  11947.75  0.0000     0.0000    120.836 5.1316 ?       ?      0.000000       5.131573  
1 1 1 -10 -14 4  o 65.170  2.6403 41077.20   3316.04   41077.20   3316.04   0.0000     0.0000    65.170  2.6403 ?       ?      0.000000       2.640253  
1 1 1 -10 -14 5  o 78.842  2.8455 60100.17   4325.50   60100.17   4325.50   0.0000     0.0000    78.842  2.8455 ?       ?      0.000000       2.845535  
1 1 1 -10 -14 6  o 39.338  2.4003 14998.09   1814.83   14998.09   1814.83   0.0000     0.0000    39.338  2.4003 ?       ?      0.000000       2.400318  
1 1 1 -10 -14 7  f 37.707  2.3784 13784.01   1723.14   13784.01   1723.14   0.0000     0.0000    37.707  2.3784 ?       ?      0.000000       2.378390  
1 1 1 -10 -14 8  o 130.009 3.8287 163350.91  9602.41   163350.91  9602.41   0.0000     0.0000    130.009 3.8287 ?       ?      0.000000       3.828700  
1 1 1 -10 -14 9  o 56.791  2.5435 31205.03   2782.47   31205.03   2782.47   0.0000     0.0000    56.791  2.5435 ?       ?      0.000000       2.543474  
1 1 1 -10 -14 10 o 102.017 3.2602 100597.80  6414.82   100597.80  6414.82   0.0000     0.0000    102.017 3.2602 ?       ?      0.000000       3.260166  
1 1 1 -10 -14 11 o 40.469  2.4489 15871.77   1904.91   15871.77   1904.91   0.0000     0.0000    40.469  2.4489 ?       ?      0.000000       2.448858  
1 1 1 -10 -14 12 o 141.152 5.7251 192702.09  15573.77  192702.09  15573.77  0.0000     0.0000    141.152 5.7251 ?       ?      0.000000       5.725058  
1 1 1 -10 -14 13 o 127.274 5.3063 156687.59  13013.87  156687.59  13013.87  0.0000     0.0000    127.274 5.3063 ?       ?      0.000000       5.306280  
1 1 1 -10 -14 14 o 29.439  3.3641 8477.49    1878.28   0.0000     0.0000    8477.49    1878.28   ?       ?      29.439  3.3641 0.000000       3.364133  
1 1 1 -10 -14 15 o 60.256  2.5622 35122.00   2974.79   37319.73   4120.56   32729.69   4299.09   62.073  3.4510 58.092  3.8538 3.980347       5.173110  
1 1 1 -10 -14 16 o 25.064  1.8944 6100.64    910.178   7435.56    1600.54   5462.62    1106.51   27.581  3.0561 23.658  2.4577 3.923290       3.921735  
1 1 1 -10 -14 17 f 26.807  2.3438 6992.02    1201.20   8216.82    1670.26   5679.91    1728.76   29.014  3.0253 23.949  3.8696 5.064392       4.911894  
1 1 1 -10 -14 18 o 11.296  2.9355 1278.06    646.163   1395.76    923.518   1165.17    904.407   12.009  3.6552 11.201  3.6462 0.8083572      5.162887  
1 1 1 -10 -14 19 o 64.382  2.6117 40091.07   3240.55   40732.88   4507.26   39404.34   4662.35   64.848  3.6133 63.768  3.8032 1.080692       5.245990  
1 1 1 -10 -14 20 o 38.821  2.3372 14605.31   1744.12   14127.52   2420.11   15121.64   2515.80   38.106  3.3218 39.432  3.3349 -1.326660      4.707005  
1 1 1 -10 -14 21 o 52.796  2.4609 26973.74   2502.23   26609.63   3472.85   27366.83   3608.42   52.382  3.4523 53.119  3.5377 -0.7376289     4.943012  
1 1 1 -10 -14 22 o 73.261  2.8021 51901.14   3957.15   56253.34   5512.29   47273.25   5684.19   76.234  3.7557 69.841  4.2342 6.392731       5.659859  
1 1 1 -10 -14 23 o 37.058  2.5207 13321.81   1793.25   12042.50   2479.30   14725.33   2596.87   35.119  3.7116 38.894  3.4945 -3.775021      5.097809  
1 1 1 -10 -14 24 o 36.283  2.2462 12760.15   1566.20   11277.09   2404.21   13853.53   2064.33   33.971  3.7258 37.770  2.8512 -3.799412      4.691536  
1 1 1 -10 -14 25 o 76.045  2.8307 55916.49   4149.92   57073.49   5769.00   54675.76   5974.11   76.782  3.9034 75.135  4.1331 1.646690       5.684988  
1 1 1 -10 -14 26 o 53.003  2.5462 27189.83   2598.68   25788.40   3591.35   28730.03   3764.97   51.551  3.6306 54.428  3.6022 -2.876492      5.114359  
1 1 1 -10 -14 27 o 30.088  2.3909 8796.88    1377.85   8571.41    1772.22   9141.42    2190.81   29.627  3.1454 30.534  3.7971 -0.9062557     4.930691  
1 1 1 -10 -14 28 o 33.470  2.2971 10867.78   1475.80   11127.11   1880.99   10452.52   2380.24   33.821  2.9080 32.676  3.8455 1.145710       4.821251  
1 1 1 -10 -14 29 o 20.671  3.0313 4213.97    1174.15   4301.76    1614.95   4115.54    1710.13   20.736  4.1774 20.248  4.4910 0.4879208      6.133500  
1 1 1 -10 -14 30 o 29.476  3.8848 8535.18    2157.65   0.0000     0.0000    8535.18    2157.65   ?       ?      29.476  3.8848 0.000000       3.884788  
1 1 1 -10 -13 1  o 17.311  2.4479 2951.07    795.530   2951.07    795.530   0.0000     0.0000    17.311  2.4479 ?       ?      0.000000       2.447868  
1 1 1 -10 -13 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -13 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -13 4  o 84.930  2.9628 69734.66   4852.04   69734.66   4852.04   0.0000     0.0000    84.930  2.9628 ?       ?      0.000000       2.962780  
1 1 1 -10 -13 5  o 123.062 3.6917 146365.30  8763.83   146365.30  8763.83   0.0000     0.0000    123.062 3.6917 ?       ?      0.000000       3.691746  
1 1 1 -10 -13 6  o 59.237  2.5653 33947.05   2927.68   33947.05   2927.68   0.0000     0.0000    59.237  2.5653 ?       ?      0.000000       2.565253  
1 1 1 -10 -13 7  o 100.646 3.2419 97914.50   6292.95   97914.50   6292.95   0.0000     0.0000    100.646 3.2419 ?       ?      0.000000       3.241852  
1 1 1 -10 -13 8  o 111.287 3.4454 119702.10  7395.93   119702.10  7395.93   0.0000     0.0000    111.287 3.4454 ?       ?      0.000000       3.445430  
1 1 1 -10 -13 9  o 133.087 3.8889 171174.70  9984.50   171174.70  9984.50   0.0000     0.0000    133.087 3.8889 ?       ?      0.000000       3.888911  
1 1 1 -10 -13 10 o 81.369  2.8991 64013.10   4548.35   64013.10   4548.35   0.0000     0.0000    81.369  2.8991 ?       ?      0.000000       2.899076  
1 1 1 -10 -13 11 o 61.425  2.6390 36500.41   3123.26   36500.41   3123.26   0.0000     0.0000    61.425  2.6390 ?       ?      0.000000       2.639028  
1 1 1 -10 -13 12 o 70.472  3.3346 48062.40   4525.46   0.0000     0.0000    48062.40   4525.46   ?       ?      70.472  3.3346 0.000000       3.334644  
1 1 1 -10 -13 13 o 35.588  2.4784 12288.92   1692.69   19361.15   2416.15   5472.06    2372.12   44.690  2.8138 23.340  5.3739 21.34991       6.066017  
1 1 1 -10 -13 14 o 85.839  2.9834 71235.03   4938.14   79005.20   6886.34   63009.96   7085.06   90.368  3.9555 80.651  4.5676 9.716583       6.042219  
1 1 1 -10 -13 15 o 45.032  1.9849 19619.19   1721.94   20519.99   2884.00   19120.17   2146.54   45.983  3.2690 44.428  2.5121 1.555054       4.122708  
1 1 1 -10 -13 16 o 58.115  2.5327 32673.59   2835.62   33900.78   3931.16   31342.53   4094.15   59.151  3.4564 56.849  3.7501 2.302185       5.099979  
1 1 1 -10 -13 17 o 105.803 3.3431 108200.00  6822.25   115096.30  9543.24   100992.10  9756.52   109.082 4.5401 102.149 4.9606 6.933868       6.724553  
1 1 1 -10 -13 18 o 38.391  2.3464 14284.65   1731.32   17071.94   2402.50   11273.36   2497.17   41.942  2.9856 33.948  3.8785 7.993710       4.894558  
1 1 1 -10 -13 19 o 59.333  2.2719 34043.17   2598.42   35026.42   3323.90   32498.07   4166.75   60.160  2.8692 57.892  3.7470 2.267216       4.719398  
1 1 1 -10 -13 20 o 67.505  2.2749 44051.93   2961.47   41648.09   4175.17   46485.92   4201.26   65.591  3.3067 69.313  3.1468 -3.721512      4.564753  
1 1 1 -10 -13 21 o 39.815  2.3520 15360.27   1800.41   16284.97   2496.16   14357.58   2599.29   40.944  3.1818 38.397  3.5453 2.546608       4.763771  
1 1 1 -10 -13 22 o 27.758  2.5247 7501.81    1338.64   8771.26    1976.69   6426.45    1819.32   29.937  3.4840 25.518  3.8081 4.418940       5.161391  
1 1 1 -10 -13 23 o 98.240  3.2007 93290.57   6064.38   90218.38   8469.30   96523.13   8687.52   96.553  4.5549 99.879  4.5156 -3.325783      6.413891  
1 1 1 -10 -13 24 f 31.638  2.3200 9717.49    1407.65   9453.79    2162.14   9911.50    1854.52   31.073  3.6740 31.893  3.0480 -0.8195343     4.773733  
1 1 1 -10 -13 25 o 31.309  2.3569 9518.94    1414.64   10847.68   1828.49   7537.77    2232.72   33.395  2.8628 27.608  4.3300 5.787046       5.190782  
1 1 1 -10 -13 26 o 63.598  2.4905 39115.55   3052.89   34824.48   3995.18   45137.48   4732.83   59.954  3.4653 68.276  3.6022 -8.321541      4.998413  
1 1 1 -10 -13 27 o 24.091  2.8008 5679.83    1278.80   5102.80    1756.48   6330.67    1865.43   22.630  4.1728 25.304  3.9460 -2.674026      5.743140  
1 1 1 -10 -13 28 o 23.454  4.2124 5474.39    1837.88   0.0000     0.0000    5474.39    1837.88   ?       ?      23.454  4.2124 0.000000       4.212395  
1 1 1 -10 -13 29 o 28.463  2.6371 7890.01    1433.10   8272.08    1968.49   7459.13    2090.43   29.049  3.5849 27.498  4.0582 1.550402       5.414841  
1 1 1 -10 -13 30 f 37.489  2.5141 13631.83   1809.69   14094.88   2489.31   13112.78   2635.52   38.052  3.4240 36.657  3.7769 1.395390       5.097919  
1 1 1 -10 -13 31 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -12 1  o 91.286  3.0735 80556.48   5410.56   80556.48   5410.56   0.0000     0.0000    91.286  3.0735 ?       ?      0.000000       3.073465  
1 1 1 -10 -12 2  o 14.471  3.7684 2097.00    1063.35   2097.00    1063.35   0.0000     0.0000    14.471  3.7684 ?       ?      0.000000       3.768366  
1 1 1 -10 -12 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -12 4  o 33.434  3.4031 10905.74   2166.76   10905.74   2166.76   0.0000     0.0000    33.434  3.4031 ?       ?      0.000000       3.403146  
1 1 1 -10 -12 5  o 47.614  2.4501 21949.56   2245.35   21949.56   2245.35   0.0000     0.0000    47.614  2.4501 ?       ?      0.000000       2.450072  
1 1 1 -10 -12 6  o 127.311 3.7740 156642.41  9268.74   156642.41  9268.74   0.0000     0.0000    127.311 3.7740 ?       ?      0.000000       3.774040  
1 1 1 -10 -12 7  o 31.252  2.4464 9489.03    1464.76   9489.03    1464.76   0.0000     0.0000    31.252  2.4464 ?       ?      0.000000       2.446376  
1 1 1 -10 -12 8  o 97.524  3.1911 91936.00   6001.92   91936.00   6001.92   0.0000     0.0000    97.524  3.1911 ?       ?      0.000000       3.191058  
1 1 1 -10 -12 9  f 76.905  2.8350 57187.43   4203.36   57187.43   4203.36   0.0000     0.0000    76.905  2.8350 ?       ?      0.000000       2.835014  
1 1 1 -10 -12 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -12 11 o 28.630  2.5953 7979.99    1419.37   7979.99    1419.37   0.0000     0.0000    28.630  2.5953 ?       ?      0.000000       2.595257  
1 1 1 -10 -12 12 o 20.809  2.4619 4239.70    970.214   5545.02    1354.54   2864.48    1390.34   23.773  3.0183 16.897  4.2619 6.876160       5.222481  
1 1 1 -10 -12 13 f 80.349  2.8800 62418.57   4461.69   63975.18   6225.81   60775.06   6397.25   81.299  3.9774 79.224  4.1962 2.075706       5.781713  
1 1 1 -10 -12 14 o 93.841  3.1169 85126.45   5640.78   86201.30   7881.80   83997.92   8076.28   94.384  4.3357 93.160  4.5024 1.224564       6.250565  
1 1 1 -10 -12 15 o 70.585  2.7296 48180.94   3713.85   54589.34   5170.36   41350.20   5338.01   75.104  3.5750 65.301  4.2560 9.803123       5.558274  
1 1 1 -10 -12 16 o 64.925  2.4084 40758.43   3014.51   39934.29   3906.34   41971.81   4739.87   64.232  3.1588 65.823  3.7442 -1.591408      4.898664  
1 1 1 -10 -12 17 o 61.463  2.5729 36541.62   3047.23   36555.27   4234.82   36526.96   4388.14   61.424  3.5856 61.392  3.7186 0.3178024E-01  5.165709  
1 1 1 -10 -12 18 o 36.913  2.3373 13209.95   1657.62   15064.33   2298.13   11198.93   2393.22   39.380  3.0454 33.852  3.7221 5.528809       4.809253  
1 1 1 -10 -12 19 o 91.784  3.0716 81436.80   5436.81   85841.55   7594.46   76806.16   7786.77   94.193  4.1854 89.071  4.5418 5.122856       6.176187  
1 1 1 -10 -12 20 o 54.027  2.1388 28229.62   2227.17   30609.71   2804.04   24161.94   3665.73   56.243  2.5885 49.875  3.8352 6.367897       4.627023  
1 1 1 -10 -12 21 o 42.902  1.9557 17810.05   1616.09   18318.76   1977.71   16787.71   2803.65   43.492  2.3635 41.547  3.5276 1.945194       4.246198  
1 1 1 -10 -12 22 o 75.788  2.7856 55537.74   4070.16   55494.36   5668.92   55583.89   5847.37   75.710  3.8902 75.765  4.0106 -0.5493164E-01 5.587422  
1 1 1 -10 -12 23 o 89.552  3.0435 77526.63   5255.86   74022.02   7329.45   81236.34   7540.87   87.447  4.3538 91.623  4.2735 -4.176163      6.100692  
1 1 1 -10 -12 24 o 13.341  3.8108 1758.40    1030.59   1928.56    1383.44   1546.22    1544.81   14.250  4.4968 13.543  4.7626 0.7071724      6.550099  
1 1 1 -10 -12 25 o 21.081  2.9445 4374.38    1166.08   3884.24    1582.06   4957.39    1725.43   19.676  4.2852 22.299  4.1596 -2.623432      5.972067  
1 1 1 -10 -12 26 o 62.090  2.6345 37292.53   3151.80   36694.39   4365.76   37943.61   4554.88   61.535  3.6907 62.571  3.7871 -1.036617      5.288074  
1 1 1 -10 -12 27 o 51.570  2.5308 25741.78   2512.81   25847.76   3470.35   25624.99   3643.25   51.620  3.5019 51.382  3.6962 0.2375603      5.091725  
1 1 1 -10 -12 28 o 24.068  2.7824 5668.33    1269.49   4734.83    1743.64   6721.38    1851.92   21.764  4.3011 26.113  3.7823 -4.349075      5.727584  
1 1 1 -10 -12 29 o 58.344  2.3860 32924.91   2682.80   31731.19   3464.93   34711.78   4239.23   57.238  3.1467 59.843  3.6860 -2.604939      4.846446  
1 1 1 -10 -12 30 o 10.378  3.6216 920.474    892.165   383.966    1221.84   1533.21    1305.76   10.018  4.0595 13.051  4.3864 -3.032164      5.976614  
1 1 1 -10 -12 31 o 49.230  3.6920 23534.15   3484.51   0.0000     0.0000    23534.15   3484.51   ?       ?      49.230  3.6920 0.000000       3.691953  
1 1 1 -10 -11 1  o 167.227 4.6479 270239.91  14995.83  270239.91  14995.83  0.0000     0.0000    167.227 4.6479 ?       ?      0.000000       4.647882  
1 1 1 -10 -11 2  f 97.846  4.5416 92645.55   8558.58   92645.55   8558.58   0.0000     0.0000    97.846  4.5416 ?       ?      0.000000       4.541647  
1 1 1 -10 -11 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -11 4  o 47.395  3.4652 21806.04   3149.74   21806.04   3149.74   0.0000     0.0000    47.395  3.4652 ?       ?      0.000000       3.465174  
1 1 1 -10 -11 5  o 28.954  2.4542 8153.12    1359.39   8153.12    1359.39   0.0000     0.0000    28.954  2.4542 ?       ?      0.000000       2.454219  
1 1 1 -10 -11 6  o 100.766 3.2491 98146.57   6314.44   98146.57   6314.44   0.0000     0.0000    100.766 3.2491 ?       ?      0.000000       3.249086  
1 1 1 -10 -11 7  o 25.010  2.5449 6102.52    1212.08   6102.52    1212.08   0.0000     0.0000    25.010  2.5449 ?       ?      0.000000       2.544887  
1 1 1 -10 -11 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -11 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -11 10 o 180.060 4.9251 313300.00  17110.26  313300.00  17110.26  0.0000     0.0000    180.060 4.9251 ?       ?      0.000000       4.925123  
1 1 1 -10 -11 11 o 62.696  2.5868 38020.91   3125.38   38020.91   3125.38   0.0000     0.0000    62.696  2.5868 ?       ?      0.000000       2.586809  
1 1 1 -10 -11 12 o 65.852  2.6563 41940.91   3371.19   45001.36   4707.03   38717.75   4830.53   68.173  3.5879 63.197  3.9781 4.975990       5.357073  
1 1 1 -10 -11 13 o 91.777  3.0961 81426.04   5479.77   90827.04   7668.19   71615.13   7833.58   96.899  4.1071 85.989  4.7355 10.90930       6.268404  
1 1 1 -10 -11 14 o 177.636 4.8700 304921.31  16690.92  298652.50  23497.09  311306.09  23713.44  175.730 6.9373 179.423 6.8563 -3.692932      9.753725  
1 1 1 -10 -11 15 o 45.390  2.4115 19950.21   2106.26   21933.24   2924.26   17812.31   3036.30   47.552  3.2030 42.789  3.7110 4.762886       4.902140  
1 1 1 -10 -11 16 o 83.383  2.9305 67218.33   4711.68   70511.30   6577.56   63747.84   6752.52   85.360  4.0012 81.137  4.3251 4.223122       5.892017  
1 1 1 -10 -11 17 o 17.793  2.6106 3122.37    870.413   3389.30    1217.72   2843.52    1244.62   18.424  3.5512 16.824  3.9059 1.599840       5.278938  
1 1 1 -10 -11 18 f 96.793  3.1687 90562.82   5915.10   98718.41   8263.62   81993.48   8470.65   101.022 4.2452 92.025  4.7827 8.997414       6.394985  
1 1 1 -10 -11 19 f 33.421  2.3284 10837.94   1493.43   11331.45   2066.73   10298.67   2160.45   34.109  3.1739 32.470  3.5006 1.639206       4.725245  
1 1 1 -10 -11 20 o 42.536  1.9324 17506.63   1583.26   16930.38   2661.42   17822.26   1969.71   41.740  3.3292 42.895  2.3871 -1.154953      4.096585  
1 1 1 -10 -11 21 f 58.520  2.2796 33118.18   2571.36   31399.21   3282.37   35848.96   4137.10   56.946  2.9952 60.828  3.5370 -3.882755      4.634853  
1 1 1 -10 -11 22 o 75.596  2.7824 55256.86   4055.10   55816.21   5646.70   54661.18   5827.12   75.931  3.8635 75.130  4.0309 0.8005981      5.583405  
1 1 1 -10 -11 23 o 52.450  2.4870 26623.19   2511.96   29415.65   3511.18   23695.49   3595.20   55.094  3.3154 49.392  3.7983 5.702477       5.041693  
1 1 1 -10 -11 24 o 28.726  2.4628 8026.48    1353.08   6597.69    1756.59   10111.18   2121.82   25.890  3.6114 32.173  3.4698 -6.282936      5.008164  
1 1 1 -10 -11 25 o 50.921  2.5043 25098.55   2455.12   26472.85   3450.00   23688.51   3494.56   52.247  3.4383 49.392  3.6902 2.854671       5.043800  
1 1 1 -10 -11 26 o 61.722  2.6278 36852.47   3125.09   35689.27   4331.51   38115.30   4513.17   60.682  3.7140 62.716  3.7433 -2.034294      5.273131  
1 1 1 -10 -11 27 o 68.759  2.5701 45715.94   3406.81   45027.04   4510.77   46630.70   5197.90   68.200  3.4359 69.383  3.8949 -1.182648      5.193754  
1 1 1 -10 -11 28 o 36.585  2.5078 12985.20   1761.13   13794.83   2420.35   12074.22   2567.38   37.647  3.3645 35.152  3.8445 2.495205       5.108822  
1 1 1 -10 -11 29 o 86.727  2.9905 72714.29   5001.18   70144.48   6953.17   75468.80   7198.69   85.125  4.2429 88.305  4.2336 -3.179810      5.993785  
1 1 1 -10 -11 30 o 38.103  2.5028 14079.88   1831.54   15385.75   2517.24   12610.87   2669.86   39.780  3.3065 35.926  3.9112 3.853497       5.121545  
1 1 1 -10 -11 31 o 33.464  2.0943 10855.32   1346.69   11128.65   1855.63   10551.17   1957.45   33.827  2.8675 32.909  3.1172 0.9185333      4.235466  
1 1 1 -10 -10 1  o 127.888 3.7979 158067.59  9369.54   158067.59  9369.54   0.0000     0.0000    127.888 3.7979 ?       ?      0.000000       3.797867  
1 1 1 -10 -10 2  f 110.813 4.8846 118802.10  10427.62  118802.10  10427.62  0.0000     0.0000    110.813 4.8846 ?       ?      0.000000       4.884648  
1 1 1 -10 -10 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -10 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -10 5  o 96.511  3.1716 90036.64   5903.22   90036.64   5903.22   0.0000     0.0000    96.511  3.1716 ?       ?      0.000000       3.171568  
1 1 1 -10 -10 6  o 147.792 4.2139 211083.00  12014.81  211083.00  12014.81  0.0000     0.0000    147.792 4.2139 ?       ?      0.000000       4.213863  
1 1 1 -10 -10 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -10 8  o 125.464 3.7365 152132.09  9043.28   152132.09  9043.28   0.0000     0.0000    125.464 3.7365 ?       ?      0.000000       3.736477  
1 1 1 -10 -10 9  o 67.005  2.6475 43420.14   3419.18   43420.14   3419.18   0.0000     0.0000    67.005  2.6475 ?       ?      0.000000       2.647533  
1 1 1 -10 -10 10 o 155.744 4.3790 234404.00  13157.77  234404.00  13157.77  0.0000     0.0000    155.744 4.3790 ?       ?      0.000000       4.378980  
1 1 1 -10 -10 11 o 169.389 4.6843 277269.41  15308.89  277269.41  15308.89  0.0000     0.0000    169.389 4.6843 ?       ?      0.000000       4.684314  
1 1 1 -10 -10 12 o 146.790 4.2097 208234.30  11921.37  223221.20  16779.22  192957.50  16940.67  151.936 5.7288 141.224 6.2267 10.71129       8.461151  
1 1 1 -10 -10 13 o 110.622 3.4455 118277.30  7351.82   121086.40  10312.39  115374.00  10483.81  111.880 4.7839 109.195 4.9846 2.684830       6.908864  
1 1 1 -10 -10 14 o 21.802  2.0048 4628.42    834.627   5051.02    1027.97   3810.95    1429.72   22.748  2.3749 19.517  3.9293 3.230186       4.591226  
1 1 1 -10 -10 15 o 71.614  2.7366 49594.02   3777.79   49519.49   5269.60   49672.83   5418.71   71.510  3.8297 71.615  3.9331 -0.1053543     5.489618  
1 1 1 -10 -10 16 o 76.282  4.0370 56344.75   5925.92   0.0000     0.0000    56344.75   5925.92   ?       ?      76.282  4.0370 0.000000       4.036971  
1 1 1 -10 -10 17 o 79.110  2.8515 60509.27   4349.32   61960.59   6073.08   58981.13   6231.73   80.008  3.9426 78.045  4.1495 1.962852       5.723903  
1 1 1 -10 -10 18 f 106.261 3.3841 109140.70  6935.69   106089.60  9856.42   112133.20  9761.37   104.704 4.8879 107.660 4.7063 -2.955475      6.785366  
1 1 1 -10 -10 19 o 37.432  2.3389 13582.31   1682.28   13589.70   2329.71   13574.27   2431.78   37.373  3.2605 37.338  3.4100 0.3474426E-01  4.717922  
1 1 1 -10 -10 20 o 22.124  2.1075 4769.09    889.563   5701.17    1445.26   4200.62    1128.69   24.090  3.1845 20.654  2.9102 3.435261       4.314035  
1 1 1 -10 -10 21 o 51.980  2.1034 26132.96   2107.17   27696.14   2637.00   23371.68   3504.78   53.495  2.5599 49.056  3.7273 4.438644       4.521764  
1 1 1 -10 -10 22 o 97.321  3.1590 91552.80   5929.31   99980.69   8354.26   82998.40   8416.72   101.666 4.2645 92.591  4.7226 9.074738       6.363069  
1 1 1 -10 -10 23 o 61.328  2.5751 36381.88   3043.07   40150.69   4226.76   32326.16   4384.69   64.393  3.4111 57.724  3.9572 6.668575       5.224432  
1 1 1 -10 -10 24 o 23.557  2.8335 5436.08    1263.21   4157.39    1742.30   6853.11    1834.13   20.349  4.5481 26.384  3.7014 -6.034727      5.863916  
1 1 1 -10 -10 25 o 34.953  2.5433 11859.61   1705.06   12044.18   2361.57   11658.62   2464.35   35.141  3.5275 34.544  3.7543 0.5966873      5.151528  
1 1 1 -10 -10 26 o 67.621  2.3797 44207.64   3102.80   42923.37   4368.29   45515.39   4408.04   66.585  3.4084 68.575  3.3385 -1.989532      4.771067  
1 1 1 -10 -10 27 o 72.269  2.5885 50495.86   3606.88   48175.67   5312.10   52480.54   4913.03   70.525  3.9156 73.641  3.4643 -3.115509      5.228150  
1 1 1 -10 -10 28 o 63.611  2.4261 39128.23   2974.90   37914.67   4466.89   40095.53   3988.00   62.552  3.7145 64.358  3.2189 -1.806713      4.915105  
1 1 1 -10 -10 29 o 32.987  2.1024 10549.81   1332.34   9885.33    1834.23   11291.97   1938.51   31.853  3.0177 34.067  2.9763 -2.213617      4.238542  
1 1 1 -10 -10 30 o 43.806  2.4947 18589.86   2101.74   18917.93   2886.43   18219.62   3066.33   44.131  3.4133 43.280  3.7042 0.8510323      5.037057  
1 1 1 -10 -10 31 o 33.014  2.5467 10586.89   1611.15   10973.93   2207.46   10145.68   2356.90   33.534  3.4582 32.183  3.8697 1.350986       5.189737  
1 1 1 -10 -9  1  o 141.371 4.0858 193145.09  11143.22  193145.09  11143.22  0.0000     0.0000    141.371 4.0858 ?       ?      0.000000       4.085790  
1 1 1 -10 -9  2  o 104.244 3.3251 105036.80  6685.51   105036.80  6685.51   0.0000     0.0000    104.244 3.3251 ?       ?      0.000000       3.325144  
1 1 1 -10 -9  3  o 120.941 5.1652 141494.80  12036.25  141494.80  12036.25  0.0000     0.0000    120.941 5.1652 ?       ?      0.000000       5.165210  
1 1 1 -10 -9  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -9  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -9  6  o 104.935 3.3350 106434.20  6749.81   106434.20  6749.81   0.0000     0.0000    104.935 3.3350 ?       ?      0.000000       3.334974  
1 1 1 -10 -9  7  o 92.550  3.0842 82800.23   5504.76   82800.23   5504.76   0.0000     0.0000    92.550  3.0842 ?       ?      0.000000       3.084187  
1 1 1 -10 -9  8  o 239.658 6.3060 554990.88  29161.00  554990.88  29161.00  0.0000     0.0000    239.658 6.3060 ?       ?      0.000000       6.306049  
1 1 1 -10 -9  9  o 105.441 3.3251 107461.40  6762.33   107461.40  6762.33   0.0000     0.0000    105.441 3.3251 ?       ?      0.000000       3.325060  
1 1 1 -10 -9  10 o 62.571  2.5821 37869.68   3113.49   37869.68   3113.49   0.0000     0.0000    62.571  2.5821 ?       ?      0.000000       2.582110  
1 1 1 -10 -9  11 o 143.735 4.1165 199655.41  11414.84  199655.41  11414.84  0.0000     0.0000    143.735 4.1165 ?       ?      0.000000       4.116470  
1 1 1 -10 -9  12 o 74.419  2.7973 53553.10   4013.06   61024.12   5621.79   45790.57   5730.42   79.412  3.6757 68.726  4.3397 10.68554       5.687121  
1 1 1 -10 -9  13 o 28.325  2.3448 7799.96    1271.11   7112.76    1770.76   8530.50    1825.75   26.916  3.4886 29.544  3.2538 -2.628160      4.770458  
1 1 1 -10 -9  14 o 105.969 3.3421 108540.70  6831.09   102896.70  9575.59   114389.70  9747.96   103.116 4.8218 108.742 4.6526 -5.625687      6.700491  
1 1 1 -10 -9  15 o 152.055 4.5087 223450.80  13225.25  209304.20  19748.77  234953.59  17808.07  147.062 6.9735 155.875 5.9265 -8.813049      9.151665  
1 1 1 -10 -9  16 o 134.255 3.9248 174192.91  10164.98  177134.80  14280.82  171171.70  14472.00  135.331 5.4755 133.023 5.6463 2.308350       7.865215  
1 1 1 -10 -9  17 o 68.795  3.8651 45843.41   5114.38   0.0000     0.0000    45843.41   5114.38   ?       ?      68.795  3.8651 0.000000       3.865084  
1 1 1 -10 -9  18 o 64.727  2.6326 40521.52   3283.89   45774.09   4577.41   34951.14   4713.85   68.764  3.4580 60.024  4.0910 8.740135       5.356646  
1 1 1 -10 -9  19 o 121.038 3.7296 141597.41  8707.52   144589.09  11907.97  138159.50  12765.27  122.264 5.0542 119.488 5.5471 2.775940       7.504299  
1 1 1 -10 -9  20 o 165.614 4.5739 265048.31  14614.97  248851.91  20552.27  281616.81  20787.10  160.398 6.6493 170.660 6.3180 -10.26254      9.172277  
1 1 1 -10 -9  21 o 23.810  2.4001 5529.68    1088.58   5054.27    1504.87   6051.48    1576.59   22.604  3.5654 24.806  3.3788 -2.201851      4.912054  
1 1 1 -10 -9  22 o 82.692  2.8907 66109.01   4609.17   62085.45   6425.56   70373.68   6615.28   80.077  4.1694 85.275  4.0283 -5.198013      5.797533  
1 1 1 -10 -9  23 o 71.786  2.3878 49814.66   3305.71   46397.29   4662.03   53270.28   4688.05   69.230  3.4983 74.203  3.2796 -4.972816      4.795208  
1 1 1 -10 -9  24 o 55.593  2.4845 29902.04   2660.67   28574.65   3689.21   31340.81   3840.87   54.284  3.5384 56.863  3.5148 -2.578896      4.987396  
1 1 1 -10 -9  25 o 139.173 4.1409 187195.41  11117.18  161281.59  16433.66  209060.91  15095.56  129.069 6.6150 147.046 5.3246 -17.97630      8.491756  
1 1 1 -10 -9  26 o 74.852  2.7956 54177.28   4034.16   51030.39   5602.12   57566.85   5814.12   72.586  4.0120 77.113  3.9170 -4.526970      5.607056  
1 1 1 -10 -9  27 o 37.907  3.6689 14005.27   2652.33   0.0000     0.0000    14005.27   2652.33   ?       ?      37.907  3.6689 0.000000       3.668880  
1 1 1 -10 -9  28 o 41.309  2.4825 16536.84   1971.27   15526.50   2707.67   17676.30   2875.49   39.942  3.5471 42.640  3.5233 -2.697979      4.999557  
1 1 1 -10 -9  29 o 45.795  2.4856 20309.93   2190.04   19041.24   3007.34   21742.42   3195.59   44.265  3.5477 47.321  3.5220 -3.056377      4.999061  
1 1 1 -10 -9  30 o 59.803  2.3907 34589.46   2755.56   34803.65   3559.50   34269.10   4353.10   59.957  3.0845 59.451  3.8116 0.5056076      4.903268  
1 1 1 -10 -9  31 o 24.404  2.7623 5824.23    1278.96   5056.66    1746.35   6712.16    1878.29   22.526  4.1679 26.086  3.8435 -3.560556      5.669560  
1 1 1 -10 -8  1  o 85.264  2.9875 70284.45   4911.70   70284.45   4911.70   0.0000     0.0000    85.264  2.9875 ?       ?      0.000000       2.987517  
1 1 1 -10 -8  2  o 109.348 3.4184 115569.20  7209.92   115569.20  7209.92   0.0000     0.0000    109.348 3.4184 ?       ?      0.000000       3.418423  
1 1 1 -10 -8  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -8  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -8  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -8  6  o 213.686 8.0880 441542.50  33316.57  441542.50  33316.57  0.0000     0.0000    213.686 8.0880 ?       ?      0.000000       8.087974  
1 1 1 -10 -8  7  o 89.670  3.0356 77729.96   5249.18   77729.96   5249.18   0.0000     0.0000    89.670  3.0356 ?       ?      0.000000       3.035585  
1 1 1 -10 -8  8  o 146.637 4.1854 207796.30  11840.24  207796.30  11840.24  0.0000     0.0000    146.637 4.1854 ?       ?      0.000000       4.185362  
1 1 1 -10 -8  9  o 56.120  2.4930 30471.58   2695.20   30471.58   2695.20   0.0000     0.0000    56.120  2.4930 ?       ?      0.000000       2.493025  
1 1 1 -10 -8  10 o 164.276 4.5675 260784.70  14476.41  260784.70  14476.41  0.0000     0.0000    164.276 4.5675 ?       ?      0.000000       4.567509  
1 1 1 -10 -8  11 o 53.825  2.4673 28033.47   2557.89   28033.47   2557.89   0.0000     0.0000    53.825  2.4673 ?       ?      0.000000       2.467324  
1 1 1 -10 -8  12 o 158.950 4.4797 244155.30  13737.58  266354.09  19357.10  221628.91  19499.44  165.975 6.0492 151.353 6.6877 14.62201       9.017634  
1 1 1 -10 -8  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -8  14 o 73.662  2.7817 52469.80   3950.07   57435.17   5522.07   47266.71   5652.71   77.034  3.7229 69.838  4.2108 7.196327       5.620511  
1 1 1 -10 -8  15 o 120.270 3.6379 139801.91  8439.84   143388.59  11847.54  136106.30  12025.95  121.754 5.0496 118.607 5.2633 3.146828       7.293914  
1 1 1 -10 -8  16 o 167.207 4.6451 270174.91  14985.05  276297.81  21096.36  263939.59  21289.07  169.033 6.4746 165.195 6.6870 3.837616       9.307818  
1 1 1 -10 -8  17 o 59.041  2.5484 33722.50   2898.84   33132.53   4041.44   34347.67   4160.31   58.467  3.5967 59.531  3.6361 -1.064072      5.114428  
1 1 1 -10 -8  18 o 62.868  2.3484 38217.25   2846.21   39777.15   4408.38   37102.22   3727.13   64.083  3.5763 61.908  3.1276 2.174854       4.750959  
1 1 1 -10 -8  19 o 280.653 7.2702 761080.62  39371.22  752218.38  55565.34  770015.88  55794.00  278.917 10.334 282.204 10.255 -3.287659      14.55813  
1 1 1 -10 -8  20 o 48.078  2.4092 22375.80   2229.74   20862.96   3091.94   24015.03   3218.52   46.352  3.4795 49.756  3.3694 -3.404377      4.843491  
1 1 1 -10 -8  21 o 126.311 3.8558 154200.50  9394.53   143697.50  12771.33  166585.00  13868.08  121.869 5.4401 131.232 5.4841 -9.363045      7.724669  
1 1 1 -10 -8  22 o 131.220 3.8409 166407.09  9722.80   165245.20  13636.77  167608.50  13866.33  130.705 5.4142 131.636 5.4664 -0.9307861     7.693828  
1 1 1 -10 -8  23 o 52.391  2.4424 26561.23   2464.36   23184.45   3416.53   30223.54   3558.04   48.864  3.6468 55.848  3.3138 -6.983871      4.927492  
1 1 1 -10 -8  24 o 95.148  3.0726 87509.45   5638.58   85407.35   7961.34   89625.15   7987.03   93.945  4.4004 96.246  4.3080 -2.300896      6.158134  
1 1 1 -10 -8  25 o 187.309 5.4330 339064.91  19632.37  344068.50  25845.66  332239.91  30185.52  188.632 7.1076 185.299 8.4575 3.332199       11.04747  
1 1 1 -10 -8  26 o 35.770  2.2314 12402.85   1533.78   12228.56   1939.79   12693.57   2505.28   35.472  2.8558 36.073  3.6462 -0.6012802     4.631423  
1 1 1 -10 -8  27 o 68.818  2.7057 45801.43   3588.95   43702.32   4971.98   48085.04   5185.86   67.165  3.8493 70.464  3.8252 -3.299232      5.426732  
1 1 1 -10 -8  28 o 9.4172  3.6284 551.969    932.059   572.227    1409.49   536.226    1242.51   11.022  4.3967 10.418  4.1372 0.6034393      6.037168  
1 1 1 -10 -8  29 f 39.204  2.2088 14888.17   1665.52   16424.56   2593.54   13809.88   2172.74   41.111  3.2942 37.698  3.0094 3.413143       4.461887  
1 1 1 -10 -8  30 o 22.941  2.6760 5150.91    1163.31   4629.86    1523.25   5880.12    1802.01   21.580  3.7934 24.364  3.9662 -2.783384      5.488184  
1 1 1 -10 -8  31 f 29.744  2.5872 8607.69    1471.41   9628.51    2015.07   7441.69    2153.60   31.397  3.3764 27.446  4.1961 3.950401       5.385846  
1 1 1 -10 -8  32 o 24.595  3.2393 5941.94    1501.20   5941.94    1501.20   0.0000     0.0000    24.595  3.2393 ?       ?      0.000000       3.239285  
1 1 1 -10 -7  1  o 106.782 3.3908 110213.50  6983.63   110213.50  6983.63   0.0000     0.0000    106.782 3.3908 ?       ?      0.000000       3.390812  
1 1 1 -10 -7  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -7  3  o 56.194  2.5371 30554.21   2746.29   30554.21   2746.29   0.0000     0.0000    56.194  2.5371 ?       ?      0.000000       2.537144  
1 1 1 -10 -7  4  o 133.332 5.5161 171952.41  14172.86  171952.41  14172.86  0.0000     0.0000    133.332 5.5161 ?       ?      0.000000       5.516119  
1 1 1 -10 -7  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -7  6  f 131.762 5.5000 167934.09  13964.46  167934.09  13964.46  0.0000     0.0000    131.762 5.5000 ?       ?      0.000000       5.499953  
1 1 1 -10 -7  7  o 70.155  2.7036 47594.86   3656.09   47594.86   3656.09   0.0000     0.0000    70.155  2.7036 ?       ?      0.000000       2.703603  
1 1 1 -10 -7  8  o 36.242  2.3000 12733.93   1601.46   12733.93   1601.46   0.0000     0.0000    36.242  2.3000 ?       ?      0.000000       2.299978  
1 1 1 -10 -7  9  o 122.259 3.6643 144460.80  8642.01   144460.80  8642.01   0.0000     0.0000    122.259 3.6643 ?       ?      0.000000       3.664336  
1 1 1 -10 -7  10 o 322.677 8.2871 1006054.00 51599.14  1006054.00 51599.14  0.0000     0.0000    322.677 8.2871 ?       ?      0.000000       8.287143  
1 1 1 -10 -7  11 f 112.729 3.5274 122827.70  7669.92   122827.70  7669.92   0.0000     0.0000    112.729 3.5274 ?       ?      0.000000       3.527445  
1 1 1 -10 -7  12 o 137.294 4.1438 182180.00  10974.35  192753.50  14860.65  169496.59  16275.87  141.181 5.4607 132.335 6.3874 8.845932       8.403474  
1 1 1 -10 -7  13 o 135.503 3.9565 177447.00  10342.52  178981.59  14550.31  175879.80  14703.98  136.033 5.5502 134.842 5.6591 1.190414       7.926563  
1 1 1 -10 -7  14 o 189.111 5.1569 345587.31  18816.26  367990.91  26522.38  322884.41  26698.93  195.090 7.0512 182.705 7.5833 12.38530       10.35500  
1 1 1 -10 -7  15 o 175.175 5.0489 296553.31  17062.72  261705.50  25854.40  323442.00  22710.74  164.426 8.1676 182.907 6.4395 -18.48024      10.40080  
1 1 1 -10 -7  16 o 121.174 3.6521 141909.20  8536.68   144363.00  11983.31  139380.80  12164.09  122.166 5.0904 120.029 5.2604 2.137657       7.320100  
1 1 1 -10 -7  17 o 77.867  2.8353 58625.31   4256.59   61122.98   5946.61   56000.89   6095.62   79.466  3.8866 76.041  4.1668 3.425629       5.698105  
1 1 1 -10 -7  18 o 172.583 4.7484 287822.19  15811.00  282105.69  22258.13  293644.81  22463.54  170.791 6.7616 174.258 6.6875 -3.466202      9.510123  
1 1 1 -10 -7  19 o 100.826 3.2308 98262.29   6282.82   86040.66   8844.83   110709.90  8926.23   94.270  4.8749 106.989 4.3291 -12.71906      6.519643  
1 1 1 -10 -7  20 o 69.169  2.4384 46255.04   3252.08   43056.38   4904.07   48765.76   4344.82   66.666  3.8252 70.994  3.1770 -4.328140      4.972450  
1 1 1 -10 -7  21 o 144.205 4.1184 200962.59  11457.71  199626.41  16090.42  202337.00  16319.30  143.666 5.8114 144.638 5.8545 -0.9719238     8.249076  
1 1 1 -10 -7  22 o 79.976  2.8505 61839.54   4395.49   63118.15   6124.73   60481.62   6311.80   80.753  3.9392 79.034  4.1499 1.719460       5.721775  
1 1 1 -10 -7  23 o 58.885  2.5197 33542.64   2858.73   30718.36   3966.22   36596.27   4124.12   56.283  3.6690 61.464  3.4887 -5.180748      5.062858  
1 1 1 -10 -7  24 o 70.263  2.6913 47740.60   3645.14   48521.38   5068.04   46903.84   5246.60   70.789  3.7202 69.585  3.9201 1.204224       5.404342  
1 1 1 -10 -7  25 o 102.921 3.3483 102393.00  6646.34   112392.30  9445.37   92586.14   9354.00   107.791 4.5476 97.794  4.9691 9.996727       6.735950  
1 1 1 -10 -7  26 o 56.970  2.5682 31403.61   2818.28   30558.18   3901.60   32326.03   4075.38   56.139  3.6180 57.743  3.6736 -1.604076      5.156114  
1 1 1 -10 -7  27 o 36.515  2.1917 12921.48   1538.46   13244.07   1934.82   12366.87   2536.95   36.934  2.7319 35.591  3.7472 1.343285       4.637319  
1 1 1 -10 -7  28 o 68.213  2.6943 44999.39   3542.31   42739.69   4903.21   47466.38   5123.19   66.419  3.8390 70.009  3.8036 -3.590004      5.404143  
1 1 1 -10 -7  29 o 53.874  2.5329 28087.78   2627.93   26381.76   3619.97   29988.64   3821.08   52.145  3.6171 55.614  3.5767 -3.469112      5.086900  
1 1 1 -10 -7  30 o 41.200  2.4720 16449.30   1957.83   15743.04   2686.95   17248.68   2858.59   40.227  3.4933 42.116  3.5476 -1.889004      4.978820  
1 1 1 -10 -7  31 o 19.389  3.3471 3734.11    1208.00   3734.11    1208.00   0.0000     0.0000    19.389  3.3471 ?       ?      0.000000       3.347095  
1 1 1 -10 -7  32 o 25.750  2.3117 6454.10    1137.33   6279.30    1561.19   6651.79    1660.24   25.290  3.2732 26.028  3.3829 -0.7375050     4.707202  
1 1 1 -10 -6  1  o 86.488  4.2108 72400.07   7011.93   72400.07   7011.93   0.0000     0.0000    86.488  4.2108 ?       ?      0.000000       4.210750  
1 1 1 -10 -6  2  o 98.524  3.2023 93830.54   6084.96   93830.54   6084.96   0.0000     0.0000    98.524  3.2023 ?       ?      0.000000       3.202305  
1 1 1 -10 -6  3  o 25.700  2.2428 6426.27    1102.00   6426.27    1102.00   0.0000     0.0000    25.700  2.2428 ?       ?      0.000000       2.242787  
1 1 1 -10 -6  4  o 65.711  3.7127 41826.97   4692.35   41826.97   4692.35   0.0000     0.0000    65.711  3.7127 ?       ?      0.000000       3.712743  
1 1 1 -10 -6  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -6  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -6  7  o 116.647 5.0540 131633.09  11358.17  131633.09  11358.17  0.0000     0.0000    116.647 5.0540 ?       ?      0.000000       5.053999  
1 1 1 -10 -6  8  o 53.434  2.4681 27628.93   2539.99   27628.93   2539.99   0.0000     0.0000    53.434  2.4681 ?       ?      0.000000       2.468071  
1 1 1 -10 -6  9  o 193.975 5.5951 363624.81  20937.91  363624.81  20937.91  0.0000     0.0000    193.975 5.5951 ?       ?      0.000000       5.595145  
1 1 1 -10 -6  10 o 148.824 4.2265 214042.00  12135.01  214042.00  12135.01  0.0000     0.0000    148.824 4.2265 ?       ?      0.000000       4.226452  
1 1 1 -10 -6  11 o 182.527 4.9779 321940.59  17530.56  321940.59  17530.56  0.0000     0.0000    182.527 4.9779 ?       ?      0.000000       4.977888  
1 1 1 -10 -6  12 o 141.852 5.7700 194619.80  15773.79  194619.80  15773.79  0.0000     0.0000    141.852 5.7700 ?       ?      0.000000       5.770045  
1 1 1 -10 -6  13 o 257.399 6.7307 640192.69  33429.15  637112.69  47193.64  643294.31  47358.70  256.690 9.5368 257.934 9.5237 -1.244446      13.47781  
1 1 1 -10 -6  14 o 85.203  2.9610 70183.44   4864.72   66563.89   6810.69   73953.62   6950.97   82.917  4.2676 87.417  4.1290 -4.499725      5.938100  
1 1 1 -10 -6  15 o 198.025 7.5418 379202.09  28789.31  379202.09  28789.31  0.0000     0.0000    198.025 7.5418 ?       ?      0.000000       7.541805  
1 1 1 -10 -6  16 o 111.742 3.4640 120683.10  7466.15   124551.50  10473.34  116686.00  10646.25  113.472 4.7901 109.813 5.0335 3.658806       6.948471  
1 1 1 -10 -6  17 o 168.771 4.6745 275250.50  15221.00  277314.31  21425.94  273147.81  21626.96  169.340 6.5641 168.057 6.6769 1.283325       9.363115  
1 1 1 -10 -6  18 o 203.476 5.8511 400116.00  22968.19  409937.00  30143.94  386521.91  35464.70  205.903 7.5937 199.860 9.2132 6.043259       11.93929  
1 1 1 -10 -6  19 o 107.397 3.3513 111483.10  6942.26   104511.90  9726.68   118721.80  9911.60   103.922 4.8599 110.786 4.6429 -6.863609      6.721304  
1 1 1 -10 -6  20 o 84.708  2.8645 69365.45   4679.31   70635.46   6392.06   67898.95   6868.71   85.440  3.8841 83.747  4.2609 1.693199       5.765537  
1 1 1 -10 -6  21 o 255.612 6.6865 631335.38  32978.91  642807.38  46517.62  619742.62  46761.78  257.843 9.3574 253.160 9.5819 4.682755       13.39302  
1 1 1 -10 -6  22 o 72.820  2.7148 51275.00   3811.10   45242.52   5299.69   57735.49   5484.48   68.331  4.0340 77.237  3.6875 -8.906281      5.465458  
1 1 1 -10 -6  23 f 132.461 3.8591 169568.59  9861.54   164712.09  13832.23  174588.80  14063.30  130.490 5.5012 134.355 5.4313 -3.864944      7.730597  
1 1 1 -10 -6  24 o 85.043  2.8654 69914.77   4699.31   63703.75   6422.73   77070.45   6893.89   81.119  4.1132 89.250  4.0100 -8.130127      5.744435  
1 1 1 -10 -6  25 f 46.333  2.3685 20783.54   2112.30   18326.65   2924.51   23463.15   3054.20   43.423  3.5175 49.188  3.2331 -5.764603      4.777651  
1 1 1 -10 -6  26 o 95.963  3.1412 89016.83   5813.57   84446.45   8119.26   93825.22   8327.98   93.408  4.5143 98.476  4.3901 -5.067604      6.296974  
1 1 1 -10 -6  27 o 103.420 3.2764 103382.40  6535.61   97256.70   9129.16   109822.60  9360.69   100.248 4.7288 106.549 4.5597 -6.300491      6.569029  
1 1 1 -10 -6  28 o 82.783  2.9098 66254.33   4644.76   63069.76   6461.28   69659.79   6681.62   80.711  4.1593 84.837  4.0902 -4.125946      5.833501  
1 1 1 -10 -6  29 o 59.028  2.3667 33698.95   2692.44   31966.30   3477.59   36291.74   4254.08   57.451  3.1464 61.199  3.6155 -3.748657      4.792868  
1 1 1 -10 -6  30 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -6  31 o 53.069  2.4429 27252.22   2496.95   26056.76   3444.05   28576.87   3625.36   51.832  3.4605 54.290  3.4761 -2.458313      4.904926  
1 1 1 -10 -6  32 o 54.040  2.4623 28256.80   2562.92   27489.28   3544.34   29097.92   3710.40   53.243  3.4658 54.781  3.5259 -1.538292      4.944088  
1 1 1 -10 -5  1  o 182.598 4.9788 322191.81  17540.50  294840.31  24793.14  349600.19  24818.91  174.585 7.3701 190.156 6.7692 -15.57143      10.00699  
1 1 1 -10 -5  2  o 41.546  2.3071 16718.54   1843.82   15871.70   2603.16   17571.13   2611.98   40.403  3.3668 42.538  3.2031 -2.134941      4.647099  
1 1 1 -10 -5  3  f 209.401 5.5933 423706.81  22598.98  423706.81  22598.98  0.0000     0.0000    209.401 5.5933 ?       ?      0.000000       5.593328  
1 1 1 -10 -5  4  o 46.857  2.3883 21255.76   2154.05   21255.76   2154.05   0.0000     0.0000    46.857  2.3883 ?       ?      0.000000       2.388284  
1 1 1 -10 -5  5  o 279.596 10.269 755868.19  55352.77  755868.19  55352.77  0.0000     0.0000    279.596 10.269 ?       ?      0.000000       10.26875  
1 1 1 -10 -5  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -5  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -5  8  o 287.932 7.4580 801070.88  41435.75  801070.88  41435.75  0.0000     0.0000    287.932 7.4580 ?       ?      0.000000       7.457980  
1 1 1 -10 -5  9  o 90.124  2.9967 78515.77   5208.42   78515.77   5208.42   0.0000     0.0000    90.124  2.9967 ?       ?      0.000000       2.996694  
1 1 1 -10 -5  10 o 125.034 3.7215 151092.50  8976.34   151092.50  8976.34   0.0000     0.0000    125.034 3.7215 ?       ?      0.000000       3.721550  
1 1 1 -10 -5  11 o 166.354 4.6108 267423.69  14798.73  267423.69  14798.73  0.0000     0.0000    166.354 4.6108 ?       ?      0.000000       4.610844  
1 1 1 -10 -5  12 f 104.864 4.6888 106394.50  9471.54   106394.50  9471.54   0.0000     0.0000    104.864 4.6888 ?       ?      0.000000       4.688830  
1 1 1 -10 -5  13 o 78.327  2.8487 59320.15   4301.91   59852.98   6024.95   58765.96   6144.44   78.630  3.9806 77.905  4.0985 0.7252502      5.713380  
1 1 1 -10 -5  14 o 197.306 5.6803 376218.31  21621.60  394107.69  28451.38  351763.69  33264.87  201.894 7.3092 190.650 9.0608 11.24437       11.64137  
1 1 1 -10 -5  15 o 225.404 5.9819 490941.19  26016.45  498459.81  36698.63  483345.00  36887.72  227.049 8.3839 223.569 8.5594 3.480286       11.98140  
1 1 1 -10 -5  16 o 128.638 3.7984 159926.20  9425.89   154382.80  13241.79  165620.30  13420.45  126.327 5.4405 130.857 5.3217 -4.530022      7.610454  
1 1 1 -10 -5  17 o 124.548 3.7208 149919.20  8939.51   153535.91  12550.06  146194.09  12736.76  125.991 5.1689 122.928 5.3781 3.063370       7.459360  
1 1 1 -10 -5  18 o 210.730 5.6391 429103.91  22928.39  441300.31  32318.97  416745.19  32533.38  213.636 7.8468 207.588 8.1309 6.047852       11.29970  
1 1 1 -10 -5  19 o 161.146 4.7663 250969.50  14816.84  239015.91  19717.08  266477.09  22457.76  157.196 6.5090 165.975 7.0223 -8.778595      9.574909  
1 1 1 -10 -5  20 o 230.044 6.0851 511357.81  27010.24  523194.41  38084.87  499379.31  38312.63  232.618 8.4920 227.245 8.7464 5.372742       12.19072  
1 1 1 -10 -5  21 o 112.251 3.4228 121782.80  7411.31   103503.40  10377.69  140810.00  10587.81  103.401 5.2137 120.673 4.5514 -17.27119      6.920873  
1 1 1 -10 -5  22 f 102.505 3.3071 101564.60  6538.22   106721.10  9246.59   96408.51   9246.30   105.030 4.5696 99.805  4.8113 5.224960       6.635522  
1 1 1 -10 -5  23 o 78.916  2.8151 60212.52   4283.43   55398.25   5964.87   65338.55   6154.98   75.633  4.0991 82.167  3.8899 -6.534264      5.650963  
1 1 1 -10 -5  24 o 170.795 4.9891 281917.81  16438.63  292881.81  21769.27  267371.00  25075.13  174.038 6.4883 166.217 7.8336 7.821243       10.17169  
1 1 1 -10 -5  25 o 75.964  2.7795 55794.93   4070.71   56867.60   5666.67   54651.17   5851.49   76.646  3.8406 75.123  4.0483 1.523216       5.580218  
1 1 1 -10 -5  26 o 84.690  2.8878 69337.29   4716.15   70043.95   6493.76   68548.52   6860.64   85.078  3.9632 84.149  4.2353 0.9283447      5.800409  
1 1 1 -10 -5  27 o 41.499  2.4547 16687.25   1958.49   15914.04   2718.71   17521.33   2823.71   40.444  3.5157 42.456  3.4743 -2.011383      4.942759  
1 1 1 -10 -5  28 o 170.817 5.0100 281992.31  16509.32  270019.59  21843.88  297941.81  25212.09  167.086 6.7837 175.499 7.4558 -8.412842      10.08004  
1 1 1 -10 -5  29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -5  30 o 30.426  2.2687 8988.87    1323.48   9226.67    1818.80   8721.24    1929.47   30.755  3.1047 29.859  3.4069 0.8959503      4.609323  
1 1 1 -10 -5  31 o 34.604  2.2820 11613.12   1516.52   11525.67   2086.40   11711.08   2208.13   34.403  3.1762 34.665  3.3397 -0.2625999     4.608864  
1 1 1 -10 -4  1  o 96.146  3.1457 89355.84   5832.93   87218.45   8225.85   91517.48   8272.36   94.933  4.4996 97.253  4.4160 -2.320465      6.304546  
1 1 1 -10 -4  2  o 93.667  3.0987 84810.70   5597.63   82810.87   7907.04   86819.86   7925.48   92.501  4.4392 94.723  4.3441 -2.222023      6.211133  
1 1 1 -10 -4  3  f 128.342 3.7864 159189.30  9374.53   143279.80  13242.25  175172.80  13272.99  121.682 5.6506 134.592 5.1158 -12.91061      7.622356  
1 1 1 -10 -4  4  o 114.596 3.5118 126925.10  7762.72   126925.10  7762.72   0.0000     0.0000    114.596 3.5118 ?       ?      0.000000       3.511778  
1 1 1 -10 -4  5  o 177.389 6.8813 304303.31  23529.02  304303.31  23529.02  0.0000     0.0000    177.389 6.8813 ?       ?      0.000000       6.881320  
1 1 1 -10 -4  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -4  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -4  8  o 235.033 8.7888 534149.62  39821.70  534149.62  39821.70  0.0000     0.0000    235.033 8.7888 ?       ?      0.000000       8.788760  
1 1 1 -10 -4  9  o 225.558 8.4518 491954.41  36751.01  491954.41  36751.01  0.0000     0.0000    225.558 8.4518 ?       ?      0.000000       8.451827  
1 1 1 -10 -4  10 o 252.311 7.1057 615199.00  34589.16  615199.00  34589.16  0.0000     0.0000    252.311 7.1057 ?       ?      0.000000       7.105707  
1 1 1 -10 -4  11 f 275.358 10.121 733130.38  53731.54  733130.38  53731.54  0.0000     0.0000    275.358 10.121 ?       ?      0.000000       10.12143  
1 1 1 -10 -4  12 o 134.387 4.0484 174545.30  10494.80  174545.30  10494.80  0.0000     0.0000    134.387 4.0484 ?       ?      0.000000       4.048391  
1 1 1 -10 -4  13 o 105.872 4.7108 108447.10  9607.54   108447.10  9607.54   0.0000     0.0000    105.872 4.7108 ?       ?      0.000000       4.710770  
1 1 1 -10 -4  14 o 146.241 4.3343 206689.70  12227.62  183077.59  18164.31  226256.41  16535.21  137.524 6.8610 152.971 5.6067 -15.44717      8.860458  
1 1 1 -10 -4  15 o 121.808 3.6527 143397.30  8582.88   132518.09  12054.34  154583.80  12223.47  117.027 5.3478 126.427 5.0163 -9.400574      7.332330  
1 1 1 -10 -4  16 o 175.240 4.8199 296752.31  16296.14  295439.00  22951.21  298087.41  23142.42  174.785 6.8125 175.567 6.8386 -0.7818451     9.652779  
1 1 1 -10 -4  17 o 236.348 6.2193 539763.50  28362.40  526324.12  40003.56  553347.69  40218.29  233.298 8.8952 239.227 8.7199 -5.929214      12.45633  
1 1 1 -10 -4  18 o 203.783 5.4397 401279.69  21388.82  370415.09  30138.55  432598.19  30359.36  195.696 7.9914 211.531 7.4433 -15.83455      10.92089  
1 1 1 -10 -4  19 o 113.947 3.5010 125491.30  7695.09   130153.00  10787.73  120662.10  10979.81  115.998 4.8261 111.669 5.1049 4.329422       7.025025  
1 1 1 -10 -4  20 o 152.697 4.3187 225325.59  12722.64  232915.41  17882.34  217545.70  18104.80  155.195 5.9776 149.967 6.2651 5.227509       8.659281  
1 1 1 -10 -4  21 o 115.077 3.5039 127990.80  7777.83   124789.60  10895.35  131317.30  11106.74  113.572 4.9796 116.512 4.9474 -2.939545      7.019495  
1 1 1 -10 -4  22 o 74.928  2.7658 54284.35   3995.25   56645.67   5560.48   51764.33   5744.29   76.499  3.7755 73.104  4.0851 3.395363       5.562546  
1 1 1 -10 -4  23 o 150.093 4.4597 217723.20  12912.72  219588.30  17261.95  215353.50  19457.19  150.684 5.9435 149.186 6.7710 1.497559       9.009584  
1 1 1 -10 -4  24 o 196.095 5.2777 371574.31  19968.64  368247.50  28115.01  374961.00  28366.52  195.143 7.4741 196.916 7.4728 -1.773407      10.56909  
1 1 1 -10 -4  25 o 70.544  3.8805 48199.00   5266.27   0.0000     0.0000    48199.00   5266.27   ?       ?      70.544  3.8805 0.000000       3.880486  
1 1 1 -10 -4  26 o 94.964  3.0980 87171.95   5674.04   80423.27   7919.99   94288.22   8132.83   91.151  4.5132 98.724  4.2758 -7.573265      6.217085  
1 1 1 -10 -4  27 o 64.010  2.6210 39629.95   3233.11   41484.37   4532.65   37709.18   4613.02   65.446  3.6001 62.373  3.8484 3.073189       5.269779  
1 1 1 -10 -4  28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -4  29 o 100.310 3.2351 97261.40   6258.88   95331.08   8804.40   99233.50   8899.16   99.255  4.6058 101.272 4.5619 -2.017410      6.482627  
1 1 1 -10 -4  30 f 60.887  2.5408 35859.25   2981.05   35604.21   4122.25   36138.86   4316.12   60.620  3.5366 61.066  3.6769 -0.4467010     5.101638  
1 1 1 -10 -4  31 o 8.0097  2.7030 574.839    495.833   346.712    689.619   818.980    713.415   7.9093  3.1003 9.5782  3.2423 -1.668922      4.485965  
1 1 1 -10 -3  1  o 181.661 4.9557 318893.91  17369.62  297360.59  24528.12  340554.91  24600.74  175.335 7.2595 187.676 6.7987 -12.34055      9.945986  
1 1 1 -10 -3  2  f 234.109 6.1712 529586.69  27876.60  495955.41  39400.65  563296.00  39446.33  226.452 9.0275 241.380 8.4752 -14.92758      12.38245  
1 1 1 -10 -3  3  o 178.950 4.8975 309448.91  16909.52  300211.50  23898.00  318710.59  23929.38  176.184 7.0378 181.548 6.8374 -5.363174      9.812263  
1 1 1 -10 -3  4  o 87.447  2.9792 73925.06   5023.94   66350.46   7087.38   81575.17   7122.62   82.774  4.4500 91.825  4.0263 -9.050957      6.001124  
1 1 1 -10 -3  5  o 319.691 8.1800 987520.31  50461.30  987520.31  50461.30  0.0000     0.0000    319.691 8.1800 ?       ?      0.000000       8.180024  
1 1 1 -10 -3  6  o 207.261 7.8464 415391.41  31349.71  415391.41  31349.71  0.0000     0.0000    207.261 7.8464 ?       ?      0.000000       7.846407  
1 1 1 -10 -3  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -3  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -3  9  o 185.700 5.3539 333260.09  19180.53  333260.09  19180.53  0.0000     0.0000    185.700 5.3539 ?       ?      0.000000       5.353934  
1 1 1 -10 -3  10 o 244.971 6.9430 579930.62  32813.43  579930.62  32813.43  0.0000     0.0000    244.971 6.9430 ?       ?      0.000000       6.942987  
1 1 1 -10 -3  11 f 90.992  3.0454 80037.61   5344.04   80037.61   5344.04   0.0000     0.0000    90.992  3.0454 ?       ?      0.000000       3.045425  
1 1 1 -10 -3  12 o 189.384 5.1321 346582.31  18753.07  346582.31  18753.07  0.0000     0.0000    189.384 5.1321 ?       ?      0.000000       5.132148  
1 1 1 -10 -3  13 o 176.307 4.8315 300374.91  16435.20  300374.91  16435.20  0.0000     0.0000    176.307 4.8315 ?       ?      0.000000       4.831545  
1 1 1 -10 -3  14 o 86.893  2.9968 72993.95   5021.40   76920.16   7034.37   68914.59   7170.24   89.158  4.0963 84.365  4.4163 4.793579       6.023584  
1 1 1 -10 -3  15 o 42.349  2.3652 17371.62   1926.68   15594.35   2678.39   19277.48   2773.59   40.034  3.4994 44.563  3.2451 -4.529076      4.772457  
1 1 1 -10 -3  16 o 287.307 7.4040 797594.12  41047.08  734205.88  57946.93  861432.31  58152.28  275.530 10.912 298.512 10.102 -22.98233      14.86984  
1 1 1 -10 -3  17 o 157.038 4.4098 238315.80  13360.59  235298.09  18796.37  241397.59  18994.67  155.977 6.2527 157.990 6.2378 -2.012512      8.832057  
1 1 1 -10 -3  18 o 82.799  2.9122 66280.34   4649.37   67139.07   6493.04   65376.73   6660.57   83.287  4.0490 82.175  4.2110 1.111130       5.841850  
1 1 1 -10 -3  19 o 175.831 5.1616 298787.91  17508.23  298337.50  26580.67  299133.09  23269.21  175.598 7.8581 175.874 6.8641 -0.2760925     10.43389  
1 1 1 -10 -3  20 o 24.446  2.0217 5809.95    945.922   4557.95    1148.62   8448.60    1667.49   21.542  2.8293 29.430  2.9747 -7.888008      4.105372  
1 1 1 -10 -3  21 o 47.650  2.4155 21980.25   2215.48   26354.08   3071.02   17233.54   3199.25   52.153  3.0626 42.058  3.9865 10.09501       5.027083  
1 1 1 -10 -3  22 o 135.752 3.9151 178095.41  10253.24  163923.70  14377.61  192761.20  14626.14  130.167 5.7336 141.187 5.3740 -11.02051      7.858342  
1 1 1 -10 -3  23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -3  24 o 49.449  3.4939 23728.91   3315.06   0.0000     0.0000    23728.91   3315.06   ?       ?      49.449  3.4939 0.000000       3.493887  
1 1 1 -10 -3  25 f 52.675  2.4492 26849.66   2484.65   29503.48   3444.02   23969.22   3588.06   55.181  3.2462 49.680  3.7679 5.500614       4.973398  
1 1 1 -10 -3  26 o 105.831 4.6508 108359.10  9482.19   108359.10  9482.19   0.0000     0.0000    105.831 4.6508 ?       ?      0.000000       4.650793  
1 1 1 -10 -3  27 o 77.810  4.0383 58619.29   6047.56   0.0000     0.0000    58619.29   6047.56   ?       ?      77.810  4.0383 0.000000       4.038341  
1 1 1 -10 -3  28 o 42.127  1.8518 17169.55   1502.88   16259.85   2568.16   17643.32   1853.36   40.904  3.2785 42.686  2.2563 -1.781704      3.979858  
1 1 1 -10 -3  29 o 53.886  2.4430 28096.01   2535.70   27193.57   3496.93   29096.64   3682.27   52.957  3.4379 54.782  3.4988 -1.825375      4.905195  
1 1 1 -10 -3  30 o 54.502  2.1634 28727.91   2272.55   27601.22   2850.07   30694.73   3765.62   53.392  2.7736 56.273  3.4821 -2.880917      4.451682  
1 1 1 -10 -3  31 o 42.922  2.3329 17841.65   1926.51   16372.61   2651.42   19484.60   2803.97   41.039  3.3752 44.802  3.2631 -3.763111      4.694703  
1 1 1 -10 -2  1  o 275.973 7.1629 735910.12  38143.36  709525.38  53908.82  762361.38  53976.95  270.875 10.324 280.806 9.9692 -9.931458      14.35182  
1 1 1 -10 -2  2  o 332.463 8.5219 1068001.00 54670.24  1032994.00 77284.41  1103064.00 77346.41  326.846 12.266 337.779 11.876 -10.93243      17.07264  
1 1 1 -10 -2  3  o 132.771 3.8834 170363.50  9946.69   165714.59  14046.29  175039.59  14087.30  130.884 5.5698 134.529 5.4335 -3.644165      7.781080  
1 1 1 -10 -2  4  o 37.893  2.2727 13915.10   1655.54   14195.76   2330.16   13629.02   2352.57   38.210  3.1868 37.425  3.2884 0.7847137      4.579195  
1 1 1 -10 -2  5  o 195.638 5.2720 369845.81  19900.30  339200.09  28120.16  400592.41  28166.46  187.263 7.7927 203.555 7.1763 -16.29182      10.59363  
1 1 1 -10 -2  6  o 398.478 14.341 1535222.00 110178.30 1535222.00 110178.30 0.0000     0.0000    398.478 14.341 ?       ?      0.000000       14.34070  
1 1 1 -10 -2  7  o 265.778 9.7960 683010.38  50194.14  683010.38  50194.14  0.0000     0.0000    265.778 9.7960 ?       ?      0.000000       9.795982  
1 1 1 -10 -2  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -2  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -2  10 o 156.209 4.5758 235822.70  13789.04  235822.70  13789.04  0.0000     0.0000    156.209 4.5758 ?       ?      0.000000       4.575789  
1 1 1 -10 -2  11 o 180.689 5.2541 315523.50  18314.74  315523.50  18314.74  0.0000     0.0000    180.689 5.2541 ?       ?      0.000000       5.254119  
1 1 1 -10 -2  12 o 129.443 3.9549 161944.09  9875.06   161944.09  9875.06   0.0000     0.0000    129.443 3.9549 ?       ?      0.000000       3.954938  
1 1 1 -10 -2  13 o 135.673 4.0884 177902.09  10699.88  177902.09  10699.88  0.0000     0.0000    135.673 4.0884 ?       ?      0.000000       4.088381  
1 1 1 -10 -2  14 o 273.647 7.1062 723561.31  37522.48  723561.31  37522.48  0.0000     0.0000    273.647 7.1062 ?       ?      0.000000       7.106210  
1 1 1 -10 -2  15 o 43.200  2.3718 18074.64   1971.14   17326.14   2741.94   18875.19   2835.65   42.224  3.3911 44.085  3.3559 -1.861458      4.770885  
1 1 1 -10 -2  16 o 338.517 8.6559 1107246.00 56541.36  1070397.00 79859.58  1144284.00 80063.92  332.712 12.451 344.033 12.069 -11.32068      17.34036  
1 1 1 -10 -2  17 o 97.839  3.1567 92528.33   5956.66   74969.98   8325.79   110940.20  8525.75   87.976  4.9200 107.108 4.1295 -19.13171      6.423302  
1 1 1 -10 -2  18 o 114.521 3.5166 126758.50  7768.28   132304.70  10890.50  121013.40  11084.08  116.955 4.8321 111.830 5.1461 5.124847       7.059152  
1 1 1 -10 -2  19 o 161.584 4.4913 252308.30  14001.53  237642.91  19688.95  267312.91  19915.30  156.743 6.5186 166.267 6.2132 -9.524719      9.005327  
1 1 1 -10 -2  20 f 127.342 3.7806 156720.70  9287.11   166372.09  13024.06  146736.50  13246.68  131.161 5.1518 123.147 5.5845 8.014496       7.597868  
1 1 1 -10 -2  21 o 94.091  3.1049 85578.52   5634.11   86490.45   7865.72   84617.66   8074.03   94.543  4.3194 93.504  4.4843 1.039108       6.226282  
1 1 1 -10 -2  22 o 112.139 3.4271 121538.90  7413.20   109809.60  10366.62  133814.09  10605.15  106.520 5.0538 117.627 4.6779 -11.10703      6.886430  
1 1 1 -10 -2  23 o 88.604  2.9805 75892.08   5092.81   69195.69   7092.83   83018.52   7317.03   84.540  4.3591 92.632  4.1003 -8.092155      5.984519  
1 1 1 -10 -2  24 o 98.511  3.1608 93802.58   6005.47   94437.67   8438.58   93150.83   8548.53   98.795  4.4342 98.114  4.5238 0.6808777      6.334531  
1 1 1 -10 -2  25 o 76.438  3.8665 56561.89   5689.01   56561.89   5689.01   0.0000     0.0000    76.438  3.8665 ?       ?      0.000000       3.866451  
1 1 1 -10 -2  26 o 71.526  3.8980 49546.43   5363.98   0.0000     0.0000    49546.43   5363.98   ?       ?      71.526  3.8980 0.000000       3.897982  
1 1 1 -10 -2  27 o 28.724  1.6925 7994.76    934.715   9600.49    1790.80   7393.49    1095.83   31.390  2.9902 27.593  2.0715 3.796202       3.637676  
1 1 1 -10 -2  28 o 49.273  2.3945 23498.27   2271.69   23916.31   3132.91   23034.78   3298.80   49.659  3.2852 48.714  3.5304 0.9450188      4.822532  
1 1 1 -10 -2  29 o 62.303  2.5626 37545.14   3076.78   38325.68   4251.36   36686.70   4458.48   62.903  3.5137 61.523  3.7706 1.379208       5.153933  
1 1 1 -10 -2  30 o 91.368  3.0454 80698.64   5366.03   80297.10   7464.66   81128.03   7719.16   91.091  4.2551 91.557  4.3784 -0.4653168     6.105370  
1 1 1 -10 -2  31 o 29.064  1.7816 8187.10    995.146   7630.97    1170.98   9633.07    1888.16   28.027  2.1806 31.427  3.1536 -3.400108      3.834054  
1 1 1 -10 -1  1  o 161.814 4.5125 253027.80  14087.70  241922.59  19891.00  264204.81  19955.19  158.150 6.5267 165.295 6.2626 -7.144882      9.045300  
1 1 1 -10 -1  2  o 168.559 4.6622 274560.41  15162.04  259327.50  21415.88  289868.81  21468.95  163.739 6.7873 173.142 6.4318 -9.402802      9.350724  
1 1 1 -10 -1  3  o 98.631  3.1936 94033.75   6075.08   89587.94   8569.62   98525.19   8613.48   96.211  4.6258 100.915 4.4305 -4.704247      6.405229  
1 1 1 -10 -1  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -1  5  o 355.161 9.8378 1218945.00 67411.82  1142528.00 106600.60 1269869.00 87021.13  343.603 16.110 362.430 12.451 -18.82657      20.36061  
1 1 1 -10 -1  6  o 247.684 6.4838 592776.88  30987.17  541233.31  43796.40  644443.50  43848.60  236.556 9.6068 258.190 8.8069 -21.63408      13.03272  
1 1 1 -10 -1  7  o 245.552 9.1164 583020.88  43155.97  583020.88  43155.97  0.0000     0.0000    245.552 9.1164 ?       ?      0.000000       9.116387  
1 1 1 -10 -1  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -1  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 -1  10 o 133.044 5.5180 171214.30  14146.96  171214.30  14146.96  0.0000     0.0000    133.044 5.5180 ?       ?      0.000000       5.517981  
1 1 1 -10 -1  11 f 56.632  2.4976 31028.62   2724.84   31028.62   2724.84   0.0000     0.0000    56.632  2.4976 ?       ?      0.000000       2.497595  
1 1 1 -10 -1  12 o 250.206 9.2699 605326.62  44714.75  605326.62  44714.75  0.0000     0.0000    250.206 9.2699 ?       ?      0.000000       9.269909  
1 1 1 -10 -1  13 o 60.999  2.5438 35991.54   2990.07   35991.54   2990.07   0.0000     0.0000    60.999  2.5438 ?       ?      0.000000       2.543802  
1 1 1 -10 -1  14 o 170.831 4.7044 282007.00  15505.58  282007.00  15505.58  0.0000     0.0000    170.831 4.7044 ?       ?      0.000000       4.704425  
1 1 1 -10 -1  15 o 36.084  3.2516 12674.82   2241.60   12674.82   2241.60   0.0000     0.0000    36.084  3.2516 ?       ?      0.000000       3.251559  
1 1 1 -10 -1  16 o 132.129 3.8741 168720.91  9874.78   167616.70  13877.75  169853.30  14054.02  131.639 5.4708 132.514 5.5037 -0.8755035     7.760191  
1 1 1 -10 -1  17 o 112.362 3.4746 122025.40  7530.60   127276.00  10564.06  116600.80  10737.81  114.709 4.7792 109.771 5.0790 4.938110       6.974036  
1 1 1 -10 -1  18 f 89.717  3.0325 77811.21   5246.69   78174.81   7333.94   77430.02   7509.04   89.878  4.2372 89.442  4.3604 0.4360352      6.080055  
1 1 1 -10 -1  19 f 73.602  3.4682 52425.31   4915.83   0.0000     0.0000    52425.31   4915.83   ?       ?      73.602  3.4682 0.000000       3.468178  
1 1 1 -10 -1  20 o 138.891 3.9971 186426.50  10710.18  177117.00  15030.85  196028.00  15264.82  135.312 5.7652 142.373 5.5625 -7.061096      8.011173  
1 1 1 -10 -1  21 o 46.451  2.0325 20874.89   1818.87   23785.13   3024.67   19226.38   2276.46   49.529  3.1790 44.543  2.6585 4.986359       4.144086  
1 1 1 -10 -1  22 o 202.189 5.4301 395027.31  21183.69  399973.50  29821.38  389989.31  30097.04  203.382 7.6059 200.817 7.7752 2.564545       10.87678  
1 1 1 -10 -1  23 o 109.046 3.3621 114930.20  7071.94   103367.60  9878.63   127085.10  10128.52  103.346 4.9642 114.631 4.5845 -11.28497      6.757270  
1 1 1 -10 -1  24 o 130.552 5.3677 164855.00  13504.38  164855.00  13504.38  0.0000     0.0000    130.552 5.3677 ?       ?      0.000000       5.367692  
1 1 1 -10 -1  25 o 32.638  2.2287 10333.98   1396.34   10680.84   1918.84   9943.55    2035.79   33.120  3.0337 31.914  3.3531 1.205437       4.521748  
1 1 1 -10 -1  26 o 68.515  2.6466 45396.04   3495.27   45007.36   4846.47   45817.32   5045.65   68.172  3.6950 68.778  3.8137 -0.6060028     5.310108  
1 1 1 -10 -1  27 o 38.677  2.2687 14494.62   1687.17   14110.22   2321.39   14925.02   2456.36   38.094  3.1846 39.178  3.2765 -1.084332      4.569140  
1 1 1 -10 -1  28 o 39.022  2.3068 14754.57   1730.62   15718.65   2380.79   13674.38   2520.07   40.228  3.0881 37.466  3.5243 2.761997       4.685840  
1 1 1 -10 -1  29 o 66.450  2.6241 42703.31   3360.88   43214.43   4647.58   42143.04   4865.93   66.800  3.6161 65.952  3.8369 0.8482056      5.272415  
1 1 1 -10 -1  30 o 29.063  1.7374 8185.05    970.673   7696.20    1709.65   8417.59    1179.16   28.048  3.2142 29.451  2.0867 -1.403183      3.832178  
1 1 1 -10 -1  31 o 26.832  2.2897 7002.70    1175.15   6744.97    1613.77   7293.65    1714.63   26.228  3.2558 27.282  3.3228 -1.053610      4.652018  
1 1 1 -10 0   1  o 138.745 4.0113 186035.50  10736.85  179458.70  15153.19  192666.50  15215.41  136.205 5.7739 141.144 5.5931 -4.939178      8.038684  
1 1 1 -10 0   2  o 119.313 5.1160 137712.70  11760.88  0.0000     0.0000    137712.70  11760.88  ?       ?      119.313 5.1160 0.000000       5.116020  
1 1 1 -10 0   3  o 118.935 3.6585 136719.30  8393.05   115832.10  12156.18  155746.41  11602.32  109.373 5.7756 126.913 4.7421 -17.54006      7.473001  
1 1 1 -10 0   4  o 190.418 5.1626 350377.00  18967.47  357548.50  26799.24  343178.91  26848.93  192.292 7.2295 188.376 7.3946 3.915634       10.34144  
1 1 1 -10 0   5  o 327.402 8.3995 1035733.00 53064.90  1011814.00 75022.35  1059680.00 75067.88  323.482 12.030 331.065 11.760 -7.583191      16.82308  
1 1 1 -10 0   6  o 211.218 5.6341 431093.31  22961.23  413144.59  32452.95  449084.41  32491.24  206.688 8.1463 215.516 7.8195 -8.828033      11.29190  
1 1 1 -10 0   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 0   8  o 170.863 7.6363 282463.50  25134.01  282463.50  25134.01  0.0000     0.0000    170.863 7.6363 ?       ?      0.000000       7.636297  
1 1 1 -10 0   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 0   10 o 146.319 5.9206 207068.50  16695.37  207068.50  16695.37  0.0000     0.0000    146.319 5.9206 ?       ?      0.000000       5.920553  
1 1 1 -10 0   11 o 54.915  2.4731 29178.49   2616.01   29178.49   2616.01   0.0000     0.0000    54.915  2.4731 ?       ?      0.000000       2.473060  
1 1 1 -10 0   12 o 136.040 3.9457 178853.20  10355.17  178853.20  10355.17  0.0000     0.0000    136.040 3.9457 ?       ?      0.000000       3.945668  
1 1 1 -10 0   13 o 179.018 4.8911 309683.50  16893.92  309683.50  16893.92  0.0000     0.0000    179.018 4.8911 ?       ?      0.000000       4.891148  
1 1 1 -10 0   14 o 180.710 4.9267 315562.50  17177.65  315562.50  17177.65  0.0000     0.0000    180.710 4.9267 ?       ?      0.000000       4.926720  
1 1 1 -10 0   15 o 34.217  2.2690 11354.94   1490.88   11354.94   1490.88   0.0000     0.0000    34.217  2.2690 ?       ?      0.000000       2.268988  
1 1 1 -10 0   16 o 267.292 6.9501 690344.12  35845.78  690344.12  35845.78  0.0000     0.0000    267.292 6.9501 ?       ?      0.000000       6.950094  
1 1 1 -10 0   17 o 110.203 3.4581 117385.20  7350.63   115280.70  10201.13  119657.90  10601.12  109.157 4.8513 111.209 4.9485 -2.052773      6.929789  
1 1 1 -10 0   18 o 56.331  2.4955 30700.57   2708.01   26523.80   3765.97   35172.57   3896.79   52.276  3.7553 60.260  3.3618 -7.984001      5.040290  
1 1 1 -10 0   19 o 242.459 6.3543 568033.69  29727.75  549318.81  41922.36  586962.62  42161.42  238.339 9.1248 246.390 8.8751 -8.051865      12.72907  
1 1 1 -10 0   20 f 181.078 5.2983 316887.09  18508.14  316476.31  28175.31  317198.81  24547.10  180.858 8.0873 181.109 7.0317 -0.2507782     10.71672  
1 1 1 -10 0   21 o 227.132 5.9928 498490.19  26263.94  484769.59  37010.55  512408.69  37276.52  223.898 8.5753 230.208 8.3987 -6.309906      12.00312  
1 1 1 -10 0   22 o 165.845 4.6373 265794.19  14837.83  294890.31  20854.80  235966.50  21115.35  174.645 6.1931 156.166 7.0193 18.47932       9.360805  
1 1 1 -10 0   23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 0   24 o 76.251  4.0074 56297.91   5880.51   0.0000     0.0000    56297.91   5880.51   ?       ?      76.251  4.0074 0.000000       4.007420  
1 1 1 -10 0   25 o 65.072  2.5968 40952.14   3256.72   42020.86   4511.74   39789.52   4705.77   65.872  3.5599 64.079  3.8200 1.793007       5.221578  
1 1 1 -10 0   26 o 31.567  2.2358 9670.45    1354.20   11180.94   1864.01   7982.12    1970.69   33.907  2.8737 28.518  3.6628 5.389112       4.655521  
1 1 1 -10 0   27 o 15.713  2.3570 2437.07    693.198   2468.66    955.737   2402.00    1006.93   15.699  3.2592 15.467  3.4579 0.2313938      4.751792  
1 1 1 -10 0   28 o 84.268  2.9272 68651.97   4756.54   74102.23   6613.54   62811.82   6846.01   87.514  3.9231 80.532  4.4188 6.982552       5.909042  
1 1 1 -10 0   29 o 24.272  2.2836 5739.04    1057.86   5250.06    1446.21   6301.74    1551.41   23.079  3.3420 25.340  3.2446 -2.261341      4.657932  
1 1 1 -10 0   30 o 79.997  2.8314 61871.05   4367.31   56001.42   6063.10   68200.52   6296.12   76.042  4.1443 83.951  3.8940 -7.908897      5.686740  
1 1 1 -10 1   1  o 312.866 11.413 946440.19  68844.41  0.0000     0.0000    946440.19  68844.41  ?       ?      312.866 11.413 0.000000       11.41325  
1 1 1 -10 1   2  o 293.128 7.5828 830241.88  42889.48  852049.12  60622.41  808387.81  60687.42  296.863 10.591 289.136 10.888 7.727020       15.18943  
1 1 1 -10 1   3  o 39.629  2.2865 15214.53   1742.47   13900.14   2452.79   16553.71   2475.81   37.789  3.3972 41.286  3.1284 -3.497471      4.618255  
1 1 1 -10 1   4  o 210.026 5.6118 426243.19  22741.43  418420.31  32142.85  434084.00  32179.66  208.010 8.0165 211.879 7.8781 -3.868576      11.23960  
1 1 1 -10 1   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 1   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 1   7  o 64.914  2.5955 40754.46   3247.28   34487.41   4580.68   47085.76   4604.10   59.629  4.0010 69.746  3.4287 -10.11758      5.269127  
1 1 1 -10 1   8  o 59.973  3.5866 34854.75   4135.05   34854.75   4135.05   0.0000     0.0000    59.973  3.5866 ?       ?      0.000000       3.586608  
1 1 1 -10 1   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 1   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 1   11 f 287.678 7.4402 799656.69  41300.37  799656.69  41300.37  0.0000     0.0000    287.678 7.4402 ?       ?      0.000000       7.440158  
1 1 1 -10 1   12 o 380.672 9.6951 1400178.00 71216.48  1400178.00 71216.48  0.0000     0.0000    380.672 9.6951 ?       ?      0.000000       9.695127  
1 1 1 -10 1   13 f 79.976  2.8410 61840.35   4380.94   61840.35   4380.94   0.0000     0.0000    79.976  2.8410 ?       ?      0.000000       2.840961  
1 1 1 -10 1   14 o 173.755 4.7690 291745.09  15987.81  291745.09  15987.81  0.0000     0.0000    173.755 4.7690 ?       ?      0.000000       4.769049  
1 1 1 -10 1   15 o 92.777  3.0625 83204.91   5479.54   83204.91   5479.54   0.0000     0.0000    92.777  3.0625 ?       ?      0.000000       3.062468  
1 1 1 -10 1   16 o 104.227 3.2806 105000.60  6595.03   105000.60  6595.03   0.0000     0.0000    104.227 3.2806 ?       ?      0.000000       3.280556  
1 1 1 -10 1   17 o 220.630 5.8443 470362.81  24879.77  470362.81  24879.77  0.0000     0.0000    220.630 5.8443 ?       ?      0.000000       5.844333  
1 1 1 -10 1   18 f 49.650  3.3887 23914.28   3229.77   23914.28   3229.77   0.0000     0.0000    49.650  3.3887 ?       ?      0.000000       3.388703  
1 1 1 -10 1   19 o 171.329 4.7469 283658.31  15690.90  303752.41  22083.27  263169.81  22298.86  177.244 6.4623 164.940 7.0165 12.30417       9.539032  
1 1 1 -10 1   20 o 125.220 3.7312 151542.20  9012.99   158182.00  12640.98  144676.41  12854.29  127.888 5.1286 122.283 5.4569 5.604721       7.488719  
1 1 1 -10 1   21 o 104.812 4.6311 106285.20  9350.95   106285.20  9350.95   0.0000     0.0000    104.812 4.6311 ?       ?      0.000000       4.631125  
1 1 1 -10 1   22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 1   23 o 46.023  2.3450 20505.71   2077.39   21695.54   2866.32   19189.19   3015.06   47.296  3.1562 44.438  3.5426 2.857750       4.744647  
1 1 1 -10 1   24 o 24.333  2.2142 5764.50    1029.11   6593.08    1412.53   4827.13    1502.40   25.973  2.8636 22.066  3.6533 3.906765       4.641821  
1 1 1 -10 1   25 o 42.967  2.3103 17877.83   1910.02   18598.28   2631.84   17076.13   2776.30   43.775  3.1339 41.910  3.4610 1.864902       4.669044  
1 1 1 -10 1   26 o 28.967  2.2199 8149.71    1232.37   8774.91    1695.81   7450.02    1793.98   29.999  2.9659 27.562  3.4454 2.436846       4.546109  
1 1 1 -10 1   27 o 57.296  2.4775 31758.02   2734.84   31500.99   3777.56   32041.12   3964.51   57.012  3.4470 57.492  3.5886 -0.4798126     4.975929  
1 1 1 -10 1   28 o 26.546  2.2051 6851.40    1120.24   6459.62    1538.08   7294.04    1634.86   25.670  3.1699 27.302  3.1589 -1.632524      4.475115  
1 1 1 -10 1   29 o 40.550  2.3088 15928.88   1800.55   15977.83   2474.72   15873.81   2624.61   40.553  3.1855 40.403  3.3951 0.1501045      4.655528  
1 1 1 -10 1   30 o 37.794  2.2943 13843.57   1666.67   13442.57   2292.18   14293.40   2427.72   37.172  3.2249 38.331  3.3120 -1.159492      4.622731  
1 1 1 -10 2   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 2   2  o 216.159 5.7522 451496.50  23991.20  434532.00  33899.49  468519.50  33957.95  211.972 8.2971 220.129 8.0012 -8.156967      11.52654  
1 1 1 -10 2   3  o 97.618  3.1695 92113.06   5967.29   82207.44   8420.06   102108.50  8458.13   92.147  4.7476 102.744 4.2721 -10.59712      6.386703  
1 1 1 -10 2   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 2   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 2   6  o 137.846 3.9871 183634.50  10603.04  175148.30  14977.93  192159.50  15012.06  134.556 5.7774 140.961 5.5253 -6.404572      7.994191  
1 1 1 -10 2   7  o 152.345 4.3028 224285.41  12646.61  239136.20  17873.37  209395.91  17896.67  157.260 5.8956 147.124 6.3135 10.13542       8.638193  
1 1 1 -10 2   8  o 142.478 5.7827 196341.80  15878.34  196341.80  15878.34  0.0000     0.0000    142.478 5.7827 ?       ?      0.000000       5.782687  
1 1 1 -10 2   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 2   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 2   11 o 218.655 8.2337 462309.91  34706.18  462309.91  34706.18  0.0000     0.0000    218.655 8.2337 ?       ?      0.000000       8.233692  
1 1 1 -10 2   12 o 64.105  2.5903 39746.29   3200.19   39746.29   3200.19   0.0000     0.0000    64.105  2.5903 ?       ?      0.000000       2.590280  
1 1 1 -10 2   13 o 256.199 6.6916 634235.62  33079.96  634235.62  33079.96  0.0000     0.0000    256.199 6.6916 ?       ?      0.000000       6.691599  
1 1 1 -10 2   14 o 80.862  4.0390 63295.14   6287.41   63295.14   6287.41   0.0000     0.0000    80.862  4.0390 ?       ?      0.000000       4.039010  
1 1 1 -10 2   15 o 296.337 7.6454 848516.38  43717.10  848516.38  43717.10  0.0000     0.0000    296.337 7.6454 ?       ?      0.000000       7.645374  
1 1 1 -10 2   16 o 121.802 3.7373 143388.91  8780.61   143388.91  8780.61   0.0000     0.0000    121.802 3.7373 ?       ?      0.000000       3.737281  
1 1 1 -10 2   17 o 218.210 5.7894 460102.50  24375.33  460102.50  24375.33  0.0000     0.0000    218.210 5.7894 ?       ?      0.000000       5.789352  
1 1 1 -10 2   18 o 75.295  2.7491 54816.14   3990.72   54816.14   3990.72   0.0000     0.0000    75.295  2.7491 ?       ?      0.000000       2.749068  
1 1 1 -10 2   19 o 89.522  2.9951 77471.80   5170.88   77471.80   5170.88   0.0000     0.0000    89.522  2.9951 ?       ?      0.000000       2.995145  
1 1 1 -10 2   20 o 30.990  2.1970 9320.27    1306.36   9320.27    1306.36   0.0000     0.0000    30.990  2.1970 ?       ?      0.000000       2.197010  
1 1 1 -10 2   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 2   22 o 26.360  3.0894 6801.84    1542.94   6801.84    1542.94   0.0000     0.0000    26.360  3.0894 ?       ?      0.000000       3.089418  
1 1 1 -10 2   23 o 31.567  2.2195 9669.61    1344.44   11638.77   1859.27   7511.57    1946.39   34.604  2.8062 27.640  3.7425 6.964613       4.677719  
1 1 1 -10 2   24 o 83.023  4.0313 66715.03   6444.29   66715.03   6444.29   0.0000     0.0000    83.023  4.0313 ?       ?      0.000000       4.031297  
1 1 1 -10 2   25 o 91.869  3.0486 81585.98   5401.23   81047.04   7530.11   82157.10   7751.70   91.516  4.2724 92.137  4.3689 -0.6214218     6.110726  
1 1 1 -10 2   26 o 20.553  2.2386 4127.29    874.210   4194.60    1203.62   4052.13    1271.83   20.610  3.1216 20.213  3.3772 0.3968658      4.598916  
1 1 1 -10 2   27 o 18.493  2.2275 3350.27    779.545   3370.96    1087.71   3328.43    1117.79   18.423  3.1716 18.288  3.2857 0.1351566      4.566681  
1 1 1 -10 2   28 o 42.302  3.1831 17376.83   2581.36   17376.83   2581.36   0.0000     0.0000    42.302  3.1831 ?       ?      0.000000       3.183147  
1 1 1 -10 2   29 o 66.812  3.6493 43231.30   4690.74   43231.30   4690.74   0.0000     0.0000    66.812  3.6493 ?       ?      0.000000       3.649315  
1 1 1 -10 2   30 o 89.676  4.2176 77822.92   7283.71   77822.92   7283.71   0.0000     0.0000    89.676  4.2176 ?       ?      0.000000       4.217618  
1 1 1 -10 3   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 3   2  o 171.548 6.7127 284601.09  22195.92  0.0000     0.0000    284601.09  22195.92  ?       ?      171.548 6.7127 0.000000       6.712687  
1 1 1 -10 3   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 3   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 3   5  o 102.271 3.2627 101098.30  6435.88   99895.09   9092.00   102306.60  9111.43   101.606 4.6458 102.830 4.5998 -1.223717      6.537724  
1 1 1 -10 3   6  o 167.376 4.6345 270720.41  14966.04  245054.80  21150.06  296459.50  21180.33  159.156 6.8975 175.107 6.2734 -15.95085      9.323643  
1 1 1 -10 3   7  o 181.132 4.9442 317037.81  17278.62  304107.59  24426.80  329986.69  24444.52  177.321 7.1477 184.735 6.8637 -7.413406      9.909601  
1 1 1 -10 3   8  o 258.852 6.7555 647438.50  33741.64  629181.19  47705.48  665714.88  47730.31  255.079 9.7019 262.400 9.4343 -7.321320      13.53264  
1 1 1 -10 3   9  o 292.933 10.719 829692.62  60534.42  829692.62  60534.42  0.0000     0.0000    292.933 10.719 ?       ?      0.000000       10.71858  
1 1 1 -10 3   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 3   11 o 223.394 8.3914 482564.91  36138.01  482564.91  36138.01  0.0000     0.0000    223.394 8.3914 ?       ?      0.000000       8.391418  
1 1 1 -10 3   12 o 67.963  2.6452 44669.16   3465.28   44669.16   3465.28   0.0000     0.0000    67.963  2.6452 ?       ?      0.000000       2.645226  
1 1 1 -10 3   13 f 153.300 4.3177 227105.80  12769.88  227105.80  12769.88  0.0000     0.0000    153.300 4.3177 ?       ?      0.000000       4.317655  
1 1 1 -10 3   14 o 132.374 3.8614 169344.50  9860.66   169344.50  9860.66   0.0000     0.0000    132.374 3.8614 ?       ?      0.000000       3.861352  
1 1 1 -10 3   15 o 289.044 7.4707 807270.62  41667.12  807270.62  41667.12  0.0000     0.0000    289.044 7.4707 ?       ?      0.000000       7.470734  
1 1 1 -10 3   16 o 116.978 3.5341 132252.59  7974.69   132252.59  7974.69   0.0000     0.0000    116.978 3.5341 ?       ?      0.000000       3.534096  
1 1 1 -10 3   17 f 97.129  3.1396 91190.45   5881.40   91190.45   5881.40   0.0000     0.0000    97.129  3.1396 ?       ?      0.000000       3.139595  
1 1 1 -10 3   18 o 112.171 3.4351 121610.10  7432.46   121610.10  7432.46   0.0000     0.0000    112.171 3.4351 ?       ?      0.000000       3.435055  
1 1 1 -10 3   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 3   20 f 117.398 4.9917 133322.30  11291.24  133322.30  11291.24  0.0000     0.0000    117.398 4.9917 ?       ?      0.000000       4.991660  
1 1 1 -10 3   21 o 169.397 4.6607 277292.09  15232.47  277292.09  15232.47  0.0000     0.0000    169.397 4.6607 ?       ?      0.000000       4.660675  
1 1 1 -10 3   22 o 84.295  2.8845 68692.46   4688.81   68692.46   4688.81   0.0000     0.0000    84.295  2.8845 ?       ?      0.000000       2.884516  
1 1 1 -10 3   23 o 97.825  3.1421 92501.08   5928.28   92501.08   5928.28   0.0000     0.0000    97.825  3.1421 ?       ?      0.000000       3.142050  
1 1 1 -10 3   24 o 87.949  2.9548 74774.48   5011.48   74774.48   5011.48   0.0000     0.0000    87.949  2.9548 ?       ?      0.000000       2.954754  
1 1 1 -10 3   25 o 79.434  2.8004 61003.72   4289.21   61003.72   4289.21   0.0000     0.0000    79.434  2.8004 ?       ?      0.000000       2.800390  
1 1 1 -10 3   26 o 67.876  2.6108 44552.37   3415.93   44552.37   3415.93   0.0000     0.0000    67.876  2.6108 ?       ?      0.000000       2.610813  
1 1 1 -10 3   27 f 73.592  2.7028 52365.03   3834.69   52365.03   3834.69   0.0000     0.0000    73.592  2.7028 ?       ?      0.000000       2.702782  
1 1 1 -10 3   28 o 22.345  1.5801 4845.31    677.454   4845.31    677.454   0.0000     0.0000    22.345  1.5801 ?       ?      0.000000       1.580092  
1 1 1 -10 3   29 f 82.022  2.8561 65041.49   4517.21   65041.49   4517.21   0.0000     0.0000    82.022  2.8561 ?       ?      0.000000       2.856086  
1 1 1 -10 4   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 4   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 4   3  f 142.207 4.0868 195434.30  11212.14  197541.00  15837.88  193317.70  15874.92  142.915 5.7501 141.373 5.8270 1.541595       8.186458  
1 1 1 -10 4   4  o 188.639 7.2479 344113.09  26354.88  344113.09  26354.88  0.0000     0.0000    188.639 7.2479 ?       ?      0.000000       7.247859  
1 1 1 -10 4   5  o 118.358 5.0750 135515.91  11573.15  135515.91  11573.15  0.0000     0.0000    118.358 5.0750 ?       ?      0.000000       5.074997  
1 1 1 -10 4   6  o 191.853 5.1927 355677.81  19221.63  339905.19  27173.62  371473.50  27193.38  187.469 7.5209 196.007 7.1961 -8.537842      10.40906  
1 1 1 -10 4   7  o 76.958  2.7966 57263.30   4149.39   49923.55   5861.94   64634.08   5874.32   71.778  4.2478 81.729  3.7316 -9.951088      5.654095  
1 1 1 -10 4   8  o 140.817 4.0506 191631.91  11003.95  192399.41  15557.82  190863.59  15566.06  141.041 5.7237 140.475 5.7500 0.5660553      8.113177  
1 1 1 -10 4   9  o 196.992 7.5158 375258.81  28540.34  375258.81  28540.34  0.0000     0.0000    196.992 7.5158 ?       ?      0.000000       7.515832  
1 1 1 -10 4   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 4   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 4   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 4   13 o 138.742 4.0001 186025.80  10706.57  186025.80  10706.57  0.0000     0.0000    138.742 4.0001 ?       ?      0.000000       4.000072  
1 1 1 -10 4   14 o 202.852 5.4369 397623.69  21279.75  397623.69  21279.75  0.0000     0.0000    202.852 5.4369 ?       ?      0.000000       5.436860  
1 1 1 -10 4   15 o 77.486  2.7936 58050.61   4173.55   58050.61   4173.55   0.0000     0.0000    77.486  2.7936 ?       ?      0.000000       2.793610  
1 1 1 -10 4   16 o 117.660 3.5500 133799.00  8057.42   133799.00  8057.42   0.0000     0.0000    117.660 3.5500 ?       ?      0.000000       3.550048  
1 1 1 -10 4   17 o 75.921  2.7628 55731.27   4044.06   55731.27   4044.06   0.0000     0.0000    75.921  2.7628 ?       ?      0.000000       2.762804  
1 1 1 -10 4   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 4   19 o 90.205  3.0033 78657.13   5224.60   78657.13   5224.60   0.0000     0.0000    90.205  3.0033 ?       ?      0.000000       3.003314  
1 1 1 -10 4   20 f 61.505  2.5113 36588.82   2976.63   36588.82   2976.63   0.0000     0.0000    61.505  2.5113 ?       ?      0.000000       2.511287  
1 1 1 -10 4   21 o 115.606 3.4937 129169.40  7791.15   129169.40  7791.15   0.0000     0.0000    115.606 3.4937 ?       ?      0.000000       3.493727  
1 1 1 -10 4   22 o 65.004  2.5645 40865.05   3213.01   40865.05   3213.01   0.0000     0.0000    65.004  2.5645 ?       ?      0.000000       2.564468  
1 1 1 -10 4   23 o 98.983  3.1587 94703.22   6030.32   94703.22   6030.32   0.0000     0.0000    98.983  3.1587 ?       ?      0.000000       3.158678  
1 1 1 -10 4   24 o 40.807  2.2578 16128.26   1772.32   16128.26   1772.32   0.0000     0.0000    40.807  2.2578 ?       ?      0.000000       2.257761  
1 1 1 -10 4   25 o 104.526 3.2675 105602.40  6587.82   105602.40  6587.82   0.0000     0.0000    104.526 3.2675 ?       ?      0.000000       3.267538  
1 1 1 -10 4   26 o 30.004  2.1903 8738.89    1260.37   8738.89    1260.37   0.0000     0.0000    30.004  2.1903 ?       ?      0.000000       2.190262  
1 1 1 -10 4   27 o 44.106  2.2845 18834.86   1939.24   18834.86   1939.24   0.0000     0.0000    44.106  2.2845 ?       ?      0.000000       2.284465  
1 1 1 -10 4   28 o 5.3189  2.1121 139.812    323.833   139.812    323.833   0.0000     0.0000    5.3189  2.1121 ?       ?      0.000000       2.112142  
1 1 1 -10 4   29 o 21.773  2.2079 4624.85    915.570   4624.85    915.570   0.0000     0.0000    21.773  2.2079 ?       ?      0.000000       2.207870  
1 1 1 -10 5   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 5   2  o 263.238 6.8655 669564.38  34872.30  648081.88  49307.70  691063.00  49326.08  258.880 9.8806 267.350 9.5690 -8.470184      13.75473  
1 1 1 -10 5   3  o 85.127  2.9469 70057.72   4837.42   67067.55   6834.08   73060.30   6848.24   83.231  4.2659 86.888  4.0927 -3.656670      5.911732  
1 1 1 -10 5   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 5   5  o 191.846 5.1926 355649.81  19220.54  346881.41  27176.41  364425.41  27187.48  189.389 7.4448 194.133 7.2645 -4.744278      10.40183  
1 1 1 -10 5   6  o 89.190  3.0173 76899.96   5189.69   70370.29   7336.79   83438.70   7341.88   85.251  4.4720 92.867  4.1038 -7.616028      6.069609  
1 1 1 -10 5   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 5   8  o 230.015 6.0769 511228.00  26970.55  488409.31  38144.45  534040.88  38139.79  224.729 8.8061 235.022 8.4167 -10.29341      12.18147  
1 1 1 -10 5   9  o 270.752 9.9720 708815.12  52052.42  708815.12  52052.42  0.0000     0.0000    270.752 9.9720 ?       ?      0.000000       9.971983  
1 1 1 -10 5   10 o 148.960 5.9873 214604.00  17188.63  214604.00  17188.63  0.0000     0.0000    148.960 5.9873 ?       ?      0.000000       5.987268  
1 1 1 -10 5   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 5   12 o 59.371  3.5835 34161.18   4089.70   34161.18   4089.70   0.0000     0.0000    59.371  3.5835 ?       ?      0.000000       3.583532  
1 1 1 -10 5   13 o 78.927  2.8220 60229.08   4294.53   60229.08   4294.53   0.0000     0.0000    78.927  2.8220 ?       ?      0.000000       2.822017  
1 1 1 -10 5   14 f 126.590 3.7400 154874.00  9133.34   154874.00  9133.34   0.0000     0.0000    126.590 3.7400 ?       ?      0.000000       3.740043  
1 1 1 -10 5   15 o 96.837  3.1409 90643.77   5866.12   90643.77   5866.12   0.0000     0.0000    96.837  3.1409 ?       ?      0.000000       3.140911  
1 1 1 -10 5   16 o 59.584  2.5031 34342.44   2873.87   34342.44   2873.87   0.0000     0.0000    59.584  2.5031 ?       ?      0.000000       2.503072  
1 1 1 -10 5   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 5   18 o 53.234  2.4112 27420.35   2472.44   27420.35   2472.44   0.0000     0.0000    53.234  2.4112 ?       ?      0.000000       2.411204  
1 1 1 -10 5   19 o 76.671  2.7603 56836.48   4080.44   56836.48   4080.44   0.0000     0.0000    76.671  2.7603 ?       ?      0.000000       2.760288  
1 1 1 -10 5   20 o 89.225  2.9789 76959.20   5125.87   76959.20   5125.87   0.0000     0.0000    89.225  2.9789 ?       ?      0.000000       2.978919  
1 1 1 -10 5   21 o 63.754  2.5485 39310.07   3131.45   39310.07   3131.45   0.0000     0.0000    63.754  2.5485 ?       ?      0.000000       2.548513  
1 1 1 -10 5   22 o 65.093  2.5634 40976.79   3216.08   40976.79   3216.08   0.0000     0.0000    65.093  2.5634 ?       ?      0.000000       2.563387  
1 1 1 -10 5   23 o 100.938 3.1985 98480.06   6227.00   98480.06   6227.00   0.0000     0.0000    100.938 3.1985 ?       ?      0.000000       3.198466  
1 1 1 -10 5   24 o 140.493 4.0184 190751.00  10891.61  190751.00  10891.61  0.0000     0.0000    140.493 4.0184 ?       ?      0.000000       4.018395  
1 1 1 -10 5   25 o 37.963  2.2308 13964.01   1628.25   13964.01   1628.25   0.0000     0.0000    37.963  2.2308 ?       ?      0.000000       2.230756  
1 1 1 -10 5   26 o 93.848  3.0654 85136.48   5548.39   85136.48   5548.39   0.0000     0.0000    93.848  3.0654 ?       ?      0.000000       3.065445  
1 1 1 -10 5   27 o 81.367  2.8343 64005.61   4446.96   64005.61   4446.96   0.0000     0.0000    81.367  2.8343 ?       ?      0.000000       2.834339  
1 1 1 -10 5   28 o 64.375  2.5608 40078.98   3177.31   40078.98   3177.31   0.0000     0.0000    64.375  2.5608 ?       ?      0.000000       2.560839  
1 1 1 -10 6   1  o 57.007  3.5266 31500.49   3863.52   31500.49   3863.52   0.0000     0.0000    57.007  3.5266 ?       ?      0.000000       3.526598  
1 1 1 -10 6   2  o 54.232  2.4590 28457.50   2568.67   26229.19   3622.57   30710.77   3642.79   51.992  3.6307 56.295  3.3661 -4.303123      4.950986  
1 1 1 -10 6   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 6   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 6   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 6   6  o 189.372 7.2765 346793.19  26561.72  346793.19  26561.72  0.0000     0.0000    189.372 7.2765 ?       ?      0.000000       7.276462  
1 1 1 -10 6   7  o 153.959 4.3425 229064.09  12898.71  244994.20  18244.13  213143.09  18238.93  159.175 5.9454 148.435 6.3775 10.74052       8.718951  
1 1 1 -10 6   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 6   9  o 153.537 4.3298 227808.70  12825.47  216442.09  18141.54  239166.30  18134.36  149.585 6.2940 157.266 5.9818 -7.681885      8.683105  
1 1 1 -10 6   10 o 289.774 10.617 811896.62  59314.30  811896.62  59314.30  0.0000     0.0000    289.774 10.617 ?       ?      0.000000       10.61709  
1 1 1 -10 6   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 6   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 6   13 o 207.268 7.8520 415418.19  31372.94  415418.19  31372.94  0.0000     0.0000    207.268 7.8520 ?       ?      0.000000       7.851996  
1 1 1 -10 6   14 o 278.262 7.2158 748169.00  38743.74  748169.00  38743.74  0.0000     0.0000    278.262 7.2158 ?       ?      0.000000       7.215799  
1 1 1 -10 6   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 6   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 6   17 o 150.463 4.2477 218779.20  12330.36  218779.20  12330.36  0.0000     0.0000    150.463 4.2477 ?       ?      0.000000       4.247671  
1 1 1 -10 6   18 o 168.085 4.6377 273014.69  15039.94  273014.69  15039.94  0.0000     0.0000    168.085 4.6377 ?       ?      0.000000       4.637711  
1 1 1 -10 6   19 o 158.155 4.4136 241714.91  13467.35  241714.91  13467.35  0.0000     0.0000    158.155 4.4136 ?       ?      0.000000       4.413614  
1 1 1 -10 6   20 o 161.560 4.4902 252232.50  13996.03  252232.50  13996.03  0.0000     0.0000    161.560 4.4902 ?       ?      0.000000       4.490177  
1 1 1 -10 6   21 o 97.416  3.1359 91729.79   5891.83   91729.79   5891.83   0.0000     0.0000    97.416  3.1359 ?       ?      0.000000       3.135857  
1 1 1 -10 6   22 o 62.366  2.5232 37618.70   3032.74   37618.70   3032.74   0.0000     0.0000    62.366  2.5232 ?       ?      0.000000       2.523230  
1 1 1 -10 6   23 o 104.599 3.2738 105749.00  6604.93   105749.00  6604.93   0.0000     0.0000    104.599 3.2738 ?       ?      0.000000       3.273769  
1 1 1 -10 6   24 o 33.585  2.2091 10938.65   1424.87   10938.65   1424.87   0.0000     0.0000    33.585  2.2091 ?       ?      0.000000       2.209113  
1 1 1 -10 6   25 o 112.507 3.4325 122339.30  7449.29   122339.30  7449.29   0.0000     0.0000    112.507 3.4325 ?       ?      0.000000       3.432513  
1 1 1 -10 6   26 o 80.517  2.8225 62676.70   4382.10   62676.70   4382.10   0.0000     0.0000    80.517  2.8225 ?       ?      0.000000       2.822531  
1 1 1 -10 6   27 o 61.709  2.5309 36831.95   3009.77   36831.95   3009.77   0.0000     0.0000    61.709  2.5309 ?       ?      0.000000       2.530922  
1 1 1 -10 6   28 o 77.415  2.7825 57944.61   4153.25   57944.61   4153.25   0.0000     0.0000    77.415  2.7825 ?       ?      0.000000       2.782522  
1 1 1 -10 7   1  o 120.572 3.6316 140504.09  8446.64   146554.91  11941.74  134446.00  11948.96  123.094 5.0341 117.881 5.2620 5.213684       7.282224  
1 1 1 -10 7   2  o 158.738 4.4510 243501.30  13631.32  254993.00  19258.80  231964.59  19296.45  162.388 6.1522 154.858 6.4665 7.529922       8.925586  
1 1 1 -10 7   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 7   4  o 57.725  2.5122 32236.10   2793.87   27405.14   3949.99   37072.66   3952.27   53.133  3.8761 61.873  3.3198 -8.740334      5.103463  
1 1 1 -10 7   5  o 113.352 3.4846 124184.70  7618.86   116082.70  10772.03  132294.80  10777.36  109.525 5.1068 116.952 4.7818 -7.427582      6.996099  
1 1 1 -10 7   6  o 45.297  2.3451 19865.37   2044.48   23516.01   2890.20   16209.02   2892.47   49.255  3.0534 40.803  3.7113 8.452103       4.805938  
1 1 1 -10 7   7  o 105.191 3.3216 106951.50  6739.23   96090.62   9530.03   117815.50  9531.39   99.633  4.9686 110.368 4.4811 -10.73555      6.690864  
1 1 1 -10 7   8  o 248.854 6.5238 598392.81  31325.80  591698.12  44317.38  605077.81  44285.38  247.368 9.2934 250.157 9.1824 -2.789169      13.06456  
1 1 1 -10 7   9  o 164.970 4.5820 262992.19  14583.79  275899.59  20639.44  250122.00  20609.77  168.916 6.3382 160.807 6.6508 8.108749       9.187334  
1 1 1 -10 7   10 o 32.299  3.2056 10172.51   1973.18   10172.51   1973.18   0.0000     0.0000    32.299  3.2056 ?       ?      0.000000       3.205631  
1 1 1 -10 7   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 7   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 7   13 o 89.286  4.2672 77154.25   7336.73   77154.25   7336.73   0.0000     0.0000    89.286  4.2672 ?       ?      0.000000       4.267241  
1 1 1 -10 7   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 7   15 o 102.309 3.2475 101173.90  6408.32   101173.90  6408.32   0.0000     0.0000    102.309 3.2475 ?       ?      0.000000       3.247501  
1 1 1 -10 7   16 o 119.098 3.5807 137087.59  8226.27   137087.59  8226.27   0.0000     0.0000    119.098 3.5807 ?       ?      0.000000       3.580667  
1 1 1 -10 7   17 o 146.809 4.1672 208284.70  11802.82  208284.70  11802.82  0.0000     0.0000    146.809 4.1672 ?       ?      0.000000       4.167175  
1 1 1 -10 7   18 o 127.506 3.7499 157121.30  9223.71   157121.30  9223.71   0.0000     0.0000    127.506 3.7499 ?       ?      0.000000       3.749887  
1 1 1 -10 7   19 o 127.682 3.7498 157554.70  9236.19   157554.70  9236.19   0.0000     0.0000    127.682 3.7498 ?       ?      0.000000       3.749775  
1 1 1 -10 7   20 o 135.479 3.9116 177379.30  10223.49  177379.30  10223.49  0.0000     0.0000    135.479 3.9116 ?       ?      0.000000       3.911593  
1 1 1 -10 7   21 o 37.166  2.2250 13386.04   1589.68   13386.04   1589.68   0.0000     0.0000    37.166  2.2250 ?       ?      0.000000       2.224961  
1 1 1 -10 7   22 o 121.313 3.6137 142233.30  8456.90   142233.30  8456.90   0.0000     0.0000    121.313 3.6137 ?       ?      0.000000       3.613748  
1 1 1 -10 7   23 o 58.158  2.4708 32719.55   2768.83   32719.55   2768.83   0.0000     0.0000    58.158  2.4708 ?       ?      0.000000       2.470843  
1 1 1 -10 7   24 o 54.601  2.4231 28844.00   2548.73   28844.00   2548.73   0.0000     0.0000    54.601  2.4231 ?       ?      0.000000       2.423131  
1 1 1 -10 7   25 o 78.801  2.7945 60036.29   4246.02   60036.29   4246.02   0.0000     0.0000    78.801  2.7945 ?       ?      0.000000       2.794515  
1 1 1 -10 7   26 o 26.807  2.2044 6986.13    1131.19   6986.13    1131.19   0.0000     0.0000    26.807  2.2044 ?       ?      0.000000       2.204450  
1 1 1 -10 7   27 o 59.501  2.5005 34246.60   2866.95   34246.60   2866.95   0.0000     0.0000    59.501  2.5005 ?       ?      0.000000       2.500543  
1 1 1 -10 8   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 8   2  o 94.825  4.4246 87013.46   8080.17   87013.46   8080.17   0.0000     0.0000    94.825  4.4246 ?       ?      0.000000       4.424550  
1 1 1 -10 8   3  o 195.485 5.2780 369270.50  19907.29  358640.31  28138.70  379922.50  28167.64  192.572 7.5811 198.220 7.3711 -5.647934      10.57380  
1 1 1 -10 8   4  o 200.127 5.3878 387014.41  20804.28  382123.50  29421.83  391905.19  29421.56  198.783 7.6785 201.318 7.5811 -2.535614      10.79039  
1 1 1 -10 8   5  o 217.608 5.7922 457567.91  24320.03  479182.00  34400.44  435970.69  34386.98  222.623 8.0145 212.319 8.4030 10.30351       11.61214  
1 1 1 -10 8   6  o 217.998 5.8011 459212.00  24400.80  434161.09  34515.22  484241.81  34500.69  211.875 8.4523 223.797 7.9954 -11.92175      11.63476  
1 1 1 -10 8   7  o 171.411 4.7307 283929.31  15645.05  299633.69  22126.28  268227.19  22124.60  176.035 6.5198 166.525 6.8946 9.509430       9.489059  
1 1 1 -10 8   8  o 285.392 10.469 787532.19  57603.03  0.0000     0.0000    787532.19  57603.03  ?       ?      285.392 10.469 0.000000       10.46912  
1 1 1 -10 8   9  o 141.279 4.0686 192891.09  11089.14  177168.09  15701.74  208537.00  15663.16  135.320 6.0234 146.853 5.5328 -11.53294      8.178845  
1 1 1 -10 8   10 o 137.763 4.0036 183414.30  10640.33  183414.30  10640.33  0.0000     0.0000    137.763 4.0036 ?       ?      0.000000       4.003619  
1 1 1 -10 8   11 o 183.436 7.0870 325398.81  25058.61  325398.81  25058.61  0.0000     0.0000    183.436 7.0870 ?       ?      0.000000       7.086974  
1 1 1 -10 8   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 8   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 8   14 o 30.787  2.2125 9199.53    1306.67   9199.53    1306.67   0.0000     0.0000    30.787  2.2125 ?       ?      0.000000       2.212477  
1 1 1 -10 8   15 o 32.280  2.2153 10108.70   1372.61   10108.70   1372.61   0.0000     0.0000    32.280  2.2153 ?       ?      0.000000       2.215288  
1 1 1 -10 8   16 o 103.074 3.2639 102691.50  6488.87   102691.50  6488.87   0.0000     0.0000    103.074 3.2639 ?       ?      0.000000       3.263903  
1 1 1 -10 8   17 o 151.950 4.2773 223124.00  12539.17  223124.00  12539.17  0.0000     0.0000    151.950 4.2773 ?       ?      0.000000       4.277304  
1 1 1 -10 8   18 o 135.105 3.9146 176402.00  10202.91  176402.00  10202.91  0.0000     0.0000    135.105 3.9146 ?       ?      0.000000       3.914557  
1 1 1 -10 8   19 o 106.639 3.3221 109913.70  6833.23   109913.70  6833.23   0.0000     0.0000    106.639 3.3221 ?       ?      0.000000       3.322087  
1 1 1 -10 8   20 o 153.007 4.2978 226238.50  12687.10  226238.50  12687.10  0.0000     0.0000    153.007 4.2978 ?       ?      0.000000       4.297848  
1 1 1 -10 8   21 o 43.907  2.2876 18665.48   1933.02   18665.48   1933.02   0.0000     0.0000    43.907  2.2876 ?       ?      0.000000       2.287579  
1 1 1 -10 8   22 o 118.199 3.5520 135026.30  8098.86   135026.30  8098.86   0.0000     0.0000    118.199 3.5520 ?       ?      0.000000       3.552009  
1 1 1 -10 8   23 o 67.788  2.6142 44438.06   3415.93   44438.06   3415.93   0.0000     0.0000    67.788  2.6142 ?       ?      0.000000       2.614197  
1 1 1 -10 8   24 f 31.164  2.1854 9423.94    1306.90   9423.94    1306.90   0.0000     0.0000    31.164  2.1854 ?       ?      0.000000       2.185364  
1 1 1 -10 8   25 o 13.662  2.4651 1857.95    626.479   1857.95    626.479   0.0000     0.0000    13.662  2.4651 ?       ?      0.000000       2.465097  
1 1 1 -10 8   26 o 49.038  2.3666 23274.28   2234.64   23274.28   2234.64   0.0000     0.0000    49.038  2.3666 ?       ?      0.000000       2.366616  
1 1 1 -10 8   27 o 30.314  2.2177 8920.83    1289.33   8920.83    1289.33   0.0000     0.0000    30.314  2.2177 ?       ?      0.000000       2.217722  
1 1 1 -10 9   1  o 131.410 5.4872 167037.70  13894.88  167037.70  13894.88  0.0000     0.0000    131.410 5.4872 ?       ?      0.000000       5.487226  
1 1 1 -10 9   2  o 173.370 4.7795 290453.31  15987.22  304016.91  22619.79  276914.81  22598.92  177.316 6.6172 169.204 6.9306 8.112091       9.582287  
1 1 1 -10 9   3  f 151.515 4.2926 221851.20  12547.98  223272.00  17735.18  220427.20  17755.87  151.940 6.0563 150.966 6.1028 0.9745026      8.597826  
1 1 1 -10 9   4  o 83.695  2.9217 67721.16   4715.19   60576.11   6660.83   74898.35   6675.78   79.084  4.3783 87.984  3.9389 -8.899986      5.889379  
1 1 1 -10 9   5  o 265.262 6.9168 679899.38  35402.81  666590.50  50071.23  693203.88  50063.04  262.556 9.8927 267.760 9.6975 -5.204376      13.85304  
1 1 1 -10 9   6  o 145.408 4.1612 204331.20  11673.11  198044.70  16524.48  210593.09  16492.10  143.087 5.9932 147.566 5.7984 -4.479004      8.339038  
1 1 1 -10 9   7  o 293.058 10.732 830401.31  60636.30  0.0000     0.0000    830401.31  60636.30  ?       ?      293.058 10.732 0.000000       10.73208  
1 1 1 -10 9   8  o 64.693  2.6042 40478.09   3246.96   43539.23   4595.87   37427.50   4587.94   67.055  3.5618 62.139  3.8419 4.915218       5.238978  
1 1 1 -10 9   9  o 67.360  2.6410 43880.64   3428.88   45448.05   4862.81   42330.71   4835.62   68.506  3.6892 66.101  3.8041 2.404755       5.299191  
1 1 1 -10 9   10 o 41.626  2.3251 16783.53   1861.67   16783.53   1861.67   0.0000     0.0000    41.626  2.3251 ?       ?      0.000000       2.325076  
1 1 1 -10 9   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 9   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 9   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 9   14 o 83.910  4.1206 68151.38   6656.94   68151.38   6656.94   0.0000     0.0000    83.910  4.1206 ?       ?      0.000000       4.120604  
1 1 1 -10 9   15 o 65.715  2.6059 41764.64   3300.62   41764.64   3300.62   0.0000     0.0000    65.715  2.6059 ?       ?      0.000000       2.605938  
1 1 1 -10 9   16 o 80.584  4.0591 62864.00   6296.60   62864.00   6296.60   0.0000     0.0000    80.584  4.0591 ?       ?      0.000000       4.059065  
1 1 1 -10 9   17 o 58.005  2.4863 32548.29   2778.70   32548.29   2778.70   0.0000     0.0000    58.005  2.4863 ?       ?      0.000000       2.486308  
1 1 1 -10 9   18 o 23.555  2.1915 5404.00    985.482   5404.00    985.482   0.0000     0.0000    23.555  2.1915 ?       ?      0.000000       2.191509  
1 1 1 -10 9   19 o 108.366 3.3543 113502.00  7011.38   113502.00  7011.38   0.0000     0.0000    108.366 3.3543 ?       ?      0.000000       3.354313  
1 1 1 -10 9   20 o 64.084  2.5587 39718.16   3160.32   39718.16   3160.32   0.0000     0.0000    64.084  2.5587 ?       ?      0.000000       2.558746  
1 1 1 -10 9   21 o 61.247  2.5164 36282.80   2970.06   36282.80   2970.06   0.0000     0.0000    61.247  2.5164 ?       ?      0.000000       2.516387  
1 1 1 -10 9   22 o 133.518 3.8675 172282.30  9961.79   172282.30  9961.79   0.0000     0.0000    133.518 3.8675 ?       ?      0.000000       3.867470  
1 1 1 -10 9   23 o 78.144  2.7915 59039.11   4205.87   59039.11   4205.87   0.0000     0.0000    78.144  2.7915 ?       ?      0.000000       2.791456  
1 1 1 -10 9   24 o 66.842  2.6085 43208.12   3360.71   43208.12   3360.71   0.0000     0.0000    66.842  2.6085 ?       ?      0.000000       2.608453  
1 1 1 -10 9   25 o 58.661  2.4921 33287.58   2816.77   33287.58   2816.77   0.0000     0.0000    58.661  2.4921 ?       ?      0.000000       2.492088  
1 1 1 -10 9   26 o 7.5626  2.5608 510.352    445.038   510.352    445.038   0.0000     0.0000    7.5626  2.5608 ?       ?      0.000000       2.560786  
1 1 1 -10 10  1  o 173.643 6.7884 291591.59  22720.36  291591.59  22720.36  0.0000     0.0000    173.643 6.7884 ?       ?      0.000000       6.788394  
1 1 1 -10 10  2  o 97.936  3.1932 92713.98   6031.41   98364.83   8553.41   87125.34   8506.19   100.834 4.4030 94.875  4.6568 5.959282       6.408753  
1 1 1 -10 10  3  o 125.851 3.7504 153071.70  9104.96   149094.59  12884.33  157039.00  12868.42  124.143 5.3870 127.420 5.2407 -3.276695      7.515583  
1 1 1 -10 10  4  o 314.697 11.472 957551.12  69602.56  957551.12  69602.56  0.0000     0.0000    314.697 11.472 ?       ?      0.000000       11.47176  
1 1 1 -10 10  5  o 201.273 5.4141 391458.91  21025.61  394853.31  29729.78  388062.31  29739.62  202.073 7.6319 200.323 7.7017 1.750412       10.84261  
1 1 1 -10 10  6  o 216.620 5.7715 453424.81  24123.04  438523.81  34127.81  468303.59  34102.46  212.944 8.3147 220.077 8.0373 -7.132660      11.56431  
1 1 1 -10 10  7  o 177.423 4.8683 304189.31  16664.86  316070.41  23589.41  292351.81  23545.98  180.796 6.7681 173.860 7.0272 6.936111       9.756495  
1 1 1 -10 10  8  o 213.650 5.7024 441077.81  23507.13  428210.00  33268.18  453908.41  33220.09  210.426 8.2023 216.667 7.9527 -6.240814      11.42467  
1 1 1 -10 10  9  f 127.447 5.3537 157118.41  13147.50  157118.41  13147.50  0.0000     0.0000    127.447 5.3537 ?       ?      0.000000       5.353662  
1 1 1 -10 10  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 10  11 o 91.456  4.3457 80947.38   7653.48   80947.38   7653.48   0.0000     0.0000    91.456  4.3457 ?       ?      0.000000       4.345720  
1 1 1 -10 10  12 f 138.930 5.6983 186689.20  15256.35  186689.20  15256.35  0.0000     0.0000    138.930 5.6983 ?       ?      0.000000       5.698348  
1 1 1 -10 10  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 10  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 10  15 o 101.513 4.5738 99705.95   8943.52   99705.95   8943.52   0.0000     0.0000    101.513 4.5738 ?       ?      0.000000       4.573781  
1 1 1 -10 10  16 o 103.526 3.2778 103594.90  6545.00   103594.90  6545.00   0.0000     0.0000    103.526 3.2778 ?       ?      0.000000       3.277751  
1 1 1 -10 10  17 o 40.455  2.2861 15853.59   1778.77   15853.59   1778.77   0.0000     0.0000    40.455  2.2861 ?       ?      0.000000       2.286064  
1 1 1 -10 10  18 o 44.220  2.3119 18932.86   1967.45   18932.86   1967.45   0.0000     0.0000    44.220  2.3119 ?       ?      0.000000       2.311904  
1 1 1 -10 10  19 o 12.123  2.3600 1468.07    532.638   1468.07    532.638   0.0000     0.0000    12.123  2.3600 ?       ?      0.000000       2.360028  
1 1 1 -10 10  20 o 44.887  2.3146 19507.28   1999.70   19507.28   1999.70   0.0000     0.0000    44.887  2.3146 ?       ?      0.000000       2.314630  
1 1 1 -10 10  21 o 54.716  2.4221 28965.62   2553.08   28965.62   2553.08   0.0000     0.0000    54.716  2.4221 ?       ?      0.000000       2.422126  
1 1 1 -10 10  22 o 25.162  2.1715 6159.23    1044.88   6159.23    1044.88   0.0000     0.0000    25.162  2.1715 ?       ?      0.000000       2.171453  
1 1 1 -10 10  23 o 48.029  2.3612 22328.66   2183.41   22328.66   2183.41   0.0000     0.0000    48.029  2.3612 ?       ?      0.000000       2.361190  
1 1 1 -10 10  24 o 66.008  2.5964 42137.64   3303.33   42137.64   3303.33   0.0000     0.0000    66.008  2.5964 ?       ?      0.000000       2.596399  
1 1 1 -10 10  25 o 34.521  2.2431 11555.80   1487.31   11555.80   1487.31   0.0000     0.0000    34.521  2.2431 ?       ?      0.000000       2.243073  
1 1 1 -10 11  1  o 102.984 4.6701 102619.80  9263.95   102619.80  9263.95   0.0000     0.0000    102.984 4.6701 ?       ?      0.000000       4.670127  
1 1 1 -10 11  2  o 124.733 3.7276 150365.09  8969.04   150552.50  12704.66  150178.91  12663.71  124.754 5.2852 124.599 5.2747 0.1547394      7.467011  
1 1 1 -10 11  3  o 167.290 4.6489 270444.19  15004.72  280434.00  21244.79  260501.09  21195.04  170.295 6.4716 164.113 6.7016 6.182022       9.316250  
1 1 1 -10 11  4  o 158.478 4.4518 242705.41  13611.36  247452.30  19267.07  237975.91  19231.71  159.961 6.2490 156.859 6.3618 3.102112       8.917514  
1 1 1 -10 11  5  o 98.344  3.1965 93488.20   6062.92   100478.40  8577.83   86509.63   8570.71   101.915 4.3684 94.535  4.7094 7.379608       6.423450  
1 1 1 -10 11  6  o 213.272 5.6908 439517.41  23418.07  447298.19  33124.03  431742.00  33112.26  215.080 7.9886 211.296 8.1298 3.783768       11.39784  
1 1 1 -10 11  7  o 135.442 3.9536 177287.09  10330.21  142134.30  14618.78  212347.30  14599.49  121.163 6.2689 148.206 5.1085 -27.04324      8.086765  
1 1 1 -10 11  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 11  9  o 127.132 3.7721 156203.80  9250.96   150558.50  13120.59  161784.41  13045.39  124.749 5.4593 129.334 5.2337 -4.585060      7.562823  
1 1 1 -10 11  10 o 129.498 3.8310 162070.91  9570.30   162070.91  9570.30   0.0000     0.0000    129.498 3.8310 ?       ?      0.000000       3.830990  
1 1 1 -10 11  11 o 155.291 4.3826 233044.70  13130.39  233044.70  13130.39  0.0000     0.0000    155.291 4.3826 ?       ?      0.000000       4.382637  
1 1 1 -10 11  12 o 134.704 5.5689 175508.80  14455.70  175508.80  14455.70  0.0000     0.0000    134.704 5.5689 ?       ?      0.000000       5.568883  
1 1 1 -10 11  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 11  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 11  15 o 169.966 6.6351 279373.59  21737.22  279373.59  21737.22  0.0000     0.0000    169.966 6.6351 ?       ?      0.000000       6.635097  
1 1 1 -10 11  16 o 45.549  2.3390 20086.64   2050.65   20086.64   2050.65   0.0000     0.0000    45.549  2.3390 ?       ?      0.000000       2.339030  
1 1 1 -10 11  17 o 120.141 3.6110 139499.09  8368.65   139499.09  8368.65   0.0000     0.0000    120.141 3.6110 ?       ?      0.000000       3.611016  
1 1 1 -10 11  18 o 35.986  2.2337 12552.45   1544.71   12552.45   1544.71   0.0000     0.0000    35.986  2.2337 ?       ?      0.000000       2.233748  
1 1 1 -10 11  19 o 37.862  2.2446 13890.92   1633.84   13890.92   1633.84   0.0000     0.0000    37.862  2.2446 ?       ?      0.000000       2.244555  
1 1 1 -10 11  20 o 37.773  2.2368 13825.78   1624.40   13825.78   1624.40   0.0000     0.0000    37.773  2.2368 ?       ?      0.000000       2.236794  
1 1 1 -10 11  21 o 47.562  2.3367 21895.77   2139.68   21895.77   2139.68   0.0000     0.0000    47.562  2.3367 ?       ?      0.000000       2.336652  
1 1 1 -10 11  22 o 140.633 4.0332 191132.30  10942.67  191132.30  10942.67  0.0000     0.0000    140.633 4.0332 ?       ?      0.000000       4.033238  
1 1 1 -10 11  23 o 54.872  2.4403 29131.53   2579.53   29131.53   2579.53   0.0000     0.0000    54.872  2.4403 ?       ?      0.000000       2.440319  
1 1 1 -10 11  24 o 21.727  2.2635 4607.82    935.863   4607.82    935.863   0.0000     0.0000    21.727  2.2635 ?       ?      0.000000       2.263531  
1 1 1 -10 12  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 12  2  o 155.287 6.2044 233219.00  18568.93  233219.00  18568.93  0.0000     0.0000    155.287 6.2044 ?       ?      0.000000       6.204353  
1 1 1 -10 12  3  o 199.496 5.3803 384576.69  20709.75  385312.91  29303.17  383842.09  29272.88  199.614 7.6154 199.232 7.6222 0.3821411      10.77457  
1 1 1 -10 12  4  o 200.416 5.3991 388131.69  20877.93  405564.41  29557.57  370773.69  29494.24  204.805 7.4857 195.798 7.8158 9.006546       10.82227  
1 1 1 -10 12  5  o 268.250 7.0017 695304.31  36241.31  648140.62  51282.15  742360.69  51223.80  258.877 10.278 277.107 9.5862 -18.23068      14.05465  
1 1 1 -10 12  6  o 143.498 5.8485 199164.41  16173.60  199164.41  16173.60  0.0000     0.0000    143.498 5.8485 ?       ?      0.000000       5.848472  
1 1 1 -10 12  7  o 58.777  3.5917 33484.24   4057.53   0.0000     0.0000    33484.24   4057.53   ?       ?      58.777  3.5917 0.000000       3.591699  
1 1 1 -10 12  8  o 125.773 3.7436 152884.09  9082.99   149339.41  12858.98  156413.80  12831.65  124.246 5.3718 127.166 5.2362 -2.919838      7.501597  
1 1 1 -10 12  9  o 166.360 4.6175 267444.41  14820.55  273755.31  20997.39  261178.91  20921.67  168.252 6.4742 164.331 6.6059 3.921310       9.249526  
1 1 1 -10 12  10 o 138.346 4.0215 184969.91  10733.13  184969.91  10733.13  0.0000     0.0000    138.346 4.0215 ?       ?      0.000000       4.021523  
1 1 1 -10 12  11 o 88.355  3.0220 75468.81   5148.87   75468.81   5148.87   0.0000     0.0000    88.355  3.0220 ?       ?      0.000000       3.021979  
1 1 1 -10 12  12 o 120.073 3.6245 139342.20  8395.11   139342.20  8395.11   0.0000     0.0000    120.073 3.6245 ?       ?      0.000000       3.624521  
1 1 1 -10 12  13 o 259.993 9.6201 653605.88  48219.19  653605.88  48219.19  0.0000     0.0000    259.993 9.6201 ?       ?      0.000000       9.620081  
1 1 1 -10 12  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 12  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 12  16 o 53.494  3.4242 27744.72   3518.89   27744.72   3518.89   0.0000     0.0000    53.494  3.4242 ?       ?      0.000000       3.424206  
1 1 1 -10 12  17 o 96.426  3.1370 89876.90   5833.93   89876.90   5833.93   0.0000     0.0000    96.426  3.1370 ?       ?      0.000000       3.137007  
1 1 1 -10 12  18 o 34.221  2.2177 11355.63   1457.78   11355.63   1457.78   0.0000     0.0000    34.221  2.2177 ?       ?      0.000000       2.217744  
1 1 1 -10 12  19 o 58.635  2.4905 33258.32   2813.76   33258.32   2813.76   0.0000     0.0000    58.635  2.4905 ?       ?      0.000000       2.490514  
1 1 1 -10 12  20 o 62.271  2.5417 37505.70   3050.24   37505.70   3050.24   0.0000     0.0000    62.271  2.5417 ?       ?      0.000000       2.541739  
1 1 1 -10 12  21 o 36.938  2.2549 13224.29   1600.91   13224.29   1600.91   0.0000     0.0000    36.938  2.2549 ?       ?      0.000000       2.254923  
1 1 1 -10 12  22 o 137.589 3.9659 182949.00  10526.84  182949.00  10526.84  0.0000     0.0000    137.589 3.9659 ?       ?      0.000000       3.965858  
1 1 1 -10 12  23 f 47.109  2.3492 21482.51   2130.47   21482.51   2130.47   0.0000     0.0000    47.109  2.3492 ?       ?      0.000000       2.349170  
1 1 1 -10 12  24 o 19.535  2.2527 3734.03    834.313   3734.03    834.313   0.0000     0.0000    19.535  2.2527 ?       ?      0.000000       2.252658  
1 1 1 -10 13  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 13  2  o 51.867  3.4604 26092.53   3446.39   26092.53   3446.39   0.0000     0.0000    51.867  3.4604 ?       ?      0.000000       3.460446  
1 1 1 -10 13  3  o 147.258 5.9585 209734.91  16910.28  209734.91  16910.28  0.0000     0.0000    147.258 5.9585 ?       ?      0.000000       5.958523  
1 1 1 -10 13  4  o 212.873 8.0623 438190.41  33084.48  438190.41  33084.48  0.0000     0.0000    212.873 8.0623 ?       ?      0.000000       8.062318  
1 1 1 -10 13  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 13  6  o 105.621 3.3448 107828.20  6813.92   116045.10  9679.34   99755.76   9593.91   109.530 4.5861 101.522 4.9079 8.007523       6.717108  
1 1 1 -10 13  7  f 70.454  2.7285 48002.29   3705.48   37350.50   5257.52   58515.92   5223.31   62.037  4.4172 77.768  3.4868 -15.73111      5.627568  
1 1 1 -10 13  8  o 188.112 5.1112 341942.19  18550.99  352363.31  26266.52  331570.81  26203.72  190.894 7.1375 185.160 7.3426 5.733932       10.23999  
1 1 1 -10 13  9  o 110.326 3.4235 117645.50  7285.38   118591.20  10331.81  116710.40  10274.61  110.716 4.8438 109.832 4.8560 0.8837128      6.858822  
1 1 1 -10 13  10 o 55.420  2.5022 29717.99   2671.20   29717.99   2671.20   0.0000     0.0000    55.420  2.5022 ?       ?      0.000000       2.502250  
1 1 1 -10 13  11 o 106.511 3.3633 109653.40  6909.42   109653.40  6909.42   0.0000     0.0000    106.511 3.3633 ?       ?      0.000000       3.363269  
1 1 1 -10 13  12 o 126.640 3.7634 154998.70  9194.02   154998.70  9194.02   0.0000     0.0000    126.640 3.7634 ?       ?      0.000000       3.763444  
1 1 1 -10 13  13 o 92.504  3.0864 82718.23   5505.91   82718.23   5505.91   0.0000     0.0000    92.504  3.0864 ?       ?      0.000000       3.086376  
1 1 1 -10 13  14 o 70.074  3.8437 47557.90   5181.67   47557.90   5181.67   0.0000     0.0000    70.074  3.8437 ?       ?      0.000000       3.843683  
1 1 1 -10 13  15 o 55.197  3.5274 29539.04   3740.39   29539.04   3740.39   0.0000     0.0000    55.197  3.5274 ?       ?      0.000000       3.527384  
1 1 1 -10 13  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 13  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 13  18 o 104.063 4.6102 104772.60  9242.14   104772.60  9242.14   0.0000     0.0000    104.063 4.6102 ?       ?      0.000000       4.610246  
1 1 1 -10 13  19 o 64.954  2.5783 40803.33   3227.79   40803.33   3227.79   0.0000     0.0000    64.954  2.5783 ?       ?      0.000000       2.578299  
1 1 1 -10 13  20 o 41.097  2.2795 16359.15   1802.11   16359.15   1802.11   0.0000     0.0000    41.097  2.2795 ?       ?      0.000000       2.279521  
1 1 1 -10 13  21 o 97.260  3.1435 91436.52   5896.73   91436.52   5896.73   0.0000     0.0000    97.260  3.1435 ?       ?      0.000000       3.143542  
1 1 1 -10 13  22 o 18.363  2.2522 3304.96    781.975   3304.96    781.975   0.0000     0.0000    18.363  2.2522 ?       ?      0.000000       2.252154  
1 1 1 -10 13  23 o 83.385  2.8943 67220.36   4653.72   67220.36   4653.72   0.0000     0.0000    83.385  2.8943 ?       ?      0.000000       2.894280  
1 1 1 -10 14  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 14  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 14  3  o 104.222 4.6977 105100.00  9431.08   105100.00  9431.08   0.0000     0.0000    104.222 4.6977 ?       ?      0.000000       4.697740  
1 1 1 -10 14  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 14  5  o 24.353  2.2454 5775.56    1044.17   7163.60    1483.00   4410.93    1470.44   27.085  2.8793 21.057  3.7536 6.027950       4.730752  
1 1 1 -10 14  6  o 188.848 5.1347 344623.31  18709.07  353078.59  26497.31  336217.19  26420.10  191.086 7.1932 186.454 7.3516 4.631317       10.28534  
1 1 1 -10 14  7  o 133.758 3.9246 172907.41  10126.87  170326.00  14372.87  175452.20  14270.77  132.694 5.6214 134.685 5.4981 -1.990631      7.863196  
1 1 1 -10 14  8  o 80.251  2.8787 62267.03   4454.22   64205.71   6346.24   60384.78   6253.22   81.443  4.0476 78.972  4.1143 2.470146       5.771554  
1 1 1 -10 14  9  o 129.044 3.8193 160937.80  9507.59   156754.80  13503.43  165050.00  13388.83  127.293 5.5060 130.632 5.3183 -3.338600      7.655111  
1 1 1 -10 14  10 o 121.453 3.6719 142565.20  8602.60   142565.20  8602.60   0.0000     0.0000    121.453 3.6719 ?       ?      0.000000       3.671898  
1 1 1 -10 14  11 o 46.932  2.3952 21323.59   2163.75   21323.59   2163.75   0.0000     0.0000    46.932  2.3952 ?       ?      0.000000       2.395243  
1 1 1 -10 14  12 o 94.567  3.1276 86447.23   5703.96   86447.23   5703.96   0.0000     0.0000    94.567  3.1276 ?       ?      0.000000       3.127564  
1 1 1 -10 14  13 o 37.147  2.2739 13374.66   1623.46   13374.66   1623.46   0.0000     0.0000    37.147  2.2739 ?       ?      0.000000       2.273879  
1 1 1 -10 14  14 o 107.301 3.3603 111284.20  6954.72   111284.20  6954.72   0.0000     0.0000    107.301 3.3603 ?       ?      0.000000       3.360328  
1 1 1 -10 14  15 f 84.154  2.9224 68465.00   4742.29   68465.00   4742.29   0.0000     0.0000    84.154  2.9224 ?       ?      0.000000       2.922439  
1 1 1 -10 14  16 o 32.489  3.2209 10292.68   1994.31   10292.68   1994.31   0.0000     0.0000    32.489  3.2209 ?       ?      0.000000       3.220857  
1 1 1 -10 14  17 o 58.213  3.5993 32846.63   4026.62   32846.63   4026.62   0.0000     0.0000    58.213  3.5993 ?       ?      0.000000       3.599341  
1 1 1 -10 14  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 14  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 14  20 o 75.299  3.8484 54892.05   5577.65   54892.05   5577.65   0.0000     0.0000    75.299  3.8484 ?       ?      0.000000       3.848363  
1 1 1 -10 14  21 o 14.689  2.3619 2136.20    647.309   2136.20    647.309   0.0000     0.0000    14.689  2.3619 ?       ?      0.000000       2.361926  
1 1 1 -10 14  22 o 59.258  2.5021 33967.63   2856.98   33967.63   2856.98   0.0000     0.0000    59.258  2.5021 ?       ?      0.000000       2.502130  
1 1 1 -10 15  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 15  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 15  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 15  4  o 167.104 6.5820 270052.59  21199.47  270052.59  21199.47  0.0000     0.0000    167.104 6.5820 ?       ?      0.000000       6.582002  
1 1 1 -10 15  5  o 38.585  2.3161 14427.90   1717.90   10423.02   2440.04   18364.18   2419.05   32.616  3.9545 43.514  2.8951 -10.89782      4.900966  
1 1 1 -10 15  6  o 235.132 6.2067 534225.81  28159.20  539767.62  39846.45  528696.88  39799.84  236.269 8.7479 233.827 8.8295 2.441940       12.42927  
1 1 1 -10 15  7  o 134.774 3.9399 175542.30  10243.52  175557.30  14518.87  175527.50  14454.40  134.721 5.5926 134.711 5.5681 0.1042175E-01  7.891804  
1 1 1 -10 15  8  o 25.334  2.2867 6248.06    1106.77   5761.88    1553.20   6749.58    1577.50   24.188  3.4203 26.247  3.1767 -2.058779      4.667959  
1 1 1 -10 15  9  o 28.616  2.2517 7955.93    1234.31   7563.90    1766.94   8329.57    1724.98   27.786  3.3611 29.206  3.1059 -1.420155      4.576411  
1 1 1 -10 15  10 o 118.318 3.6198 135303.09  8261.51   135303.09  8261.51   0.0000     0.0000    118.318 3.6198 ?       ?      0.000000       3.619845  
1 1 1 -10 15  11 o 109.858 3.4422 116650.40  7293.90   116650.40  7293.90   0.0000     0.0000    109.858 3.4422 ?       ?      0.000000       3.442201  
1 1 1 -10 15  12 o 84.101  2.9495 68380.75   4783.08   68380.75   4783.08   0.0000     0.0000    84.101  2.9495 ?       ?      0.000000       2.949514  
1 1 1 -10 15  13 o 82.826  2.9163 66324.24   4657.42   66324.24   4657.42   0.0000     0.0000    82.826  2.9163 ?       ?      0.000000       2.916261  
1 1 1 -10 15  14 f 23.759  2.2290 5498.52    1010.79   5498.52    1010.79   0.0000     0.0000    23.759  2.2290 ?       ?      0.000000       2.229008  
1 1 1 -10 15  15 o 30.088  2.2359 8789.68    1289.89   8789.68    1289.89   0.0000     0.0000    30.088  2.2359 ?       ?      0.000000       2.235871  
1 1 1 -10 15  16 o 37.647  2.2807 13735.99   1650.44   13735.99   1650.44   0.0000     0.0000    37.647  2.2807 ?       ?      0.000000       2.280746  
1 1 1 -10 15  17 o 37.083  2.2542 13327.80   1606.72   13327.80   1606.72   0.0000     0.0000    37.083  2.2542 ?       ?      0.000000       2.254174  
1 1 1 -10 15  18 o 19.586  2.2485 3752.89    835.080   3752.89    835.080   0.0000     0.0000    19.586  2.2485 ?       ?      0.000000       2.248525  
1 1 1 -10 15  19 o 157.398 4.3858 239407.09  13318.45  239407.09  13318.45  0.0000     0.0000    157.398 4.3858 ?       ?      0.000000       4.385784  
1 1 1 -10 15  20 o 56.039  3.5649 30446.63   3838.02   30446.63   3838.02   0.0000     0.0000    56.039  3.5649 ?       ?      0.000000       3.564860  
1 1 1 -10 15  21 o 16.254  3.3852 2646.82    1028.07   2646.82    1028.07   0.0000     0.0000    16.254  3.3852 ?       ?      0.000000       3.385220  
1 1 1 -10 16  1  o 89.390  4.3164 77338.10   7429.48   0.0000     0.0000    77338.10   7429.48   ?       ?      89.390  4.3164 0.000000       4.316412  
1 1 1 -10 16  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 16  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 16  4  o 57.229  3.5799 31748.34   3936.66   31748.34   3936.66   0.0000     0.0000    57.229  3.5799 ?       ?      0.000000       3.579858  
1 1 1 -10 16  5  o 163.542 6.4720 258666.50  20400.52  258666.50  20400.52  0.0000     0.0000    163.542 6.4720 ?       ?      0.000000       6.472014  
1 1 1 -10 16  6  o 173.155 4.7816 289736.00  15974.43  279955.31  22612.53  299480.00  22570.04  170.133 6.8966 175.984 6.6529 -5.851532      9.582468  
1 1 1 -10 16  7  o 96.904  3.1833 90771.65   5949.16   77568.77   8432.62   103854.70  8394.27   89.494  4.8978 103.623 4.2034 -14.12897      6.454187  
1 1 1 -10 16  8  f 100.576 3.2407 97777.40   6286.35   102751.60  8928.07   92886.59   8852.90   103.058 4.4967 97.967  4.6929 5.091133       6.499506  
1 1 1 -10 16  9  o 124.414 3.7196 149599.09  8927.02   146680.50  12674.43  152472.30  12575.58  123.134 5.3426 125.552 5.1977 -2.418076      7.453878  
1 1 1 -10 16  10 o 53.525  2.4966 27724.02   2573.59   27724.02   2573.59   0.0000     0.0000    53.525  2.4966 ?       ?      0.000000       2.496612  
1 1 1 -10 16  11 o 177.731 4.8943 305248.59  16783.01  305248.59  16783.01  0.0000     0.0000    177.731 4.8943 ?       ?      0.000000       4.894310  
1 1 1 -10 16  12 o 124.973 3.7445 150944.80  9027.09   150944.80  9027.09   0.0000     0.0000    124.973 3.7445 ?       ?      0.000000       3.744502  
1 1 1 -10 16  13 o 111.869 3.4738 120958.00  7495.80   120958.00  7495.80   0.0000     0.0000    111.869 3.4738 ?       ?      0.000000       3.473816  
1 1 1 -10 16  14 o 22.596  2.2568 4979.29    971.633   4979.29    971.633   0.0000     0.0000    22.596  2.2568 ?       ?      0.000000       2.256764  
1 1 1 -10 16  15 o 39.626  3.3733 15271.73   2556.89   15271.73   2556.89   0.0000     0.0000    39.626  3.3733 ?       ?      0.000000       3.373259  
1 1 1 -10 16  16 o 48.131  2.3862 22423.66   2211.04   22423.66   2211.04   0.0000     0.0000    48.131  2.3862 ?       ?      0.000000       2.386178  
1 1 1 -10 16  17 o 16.229  2.3803 2597.48    723.868   2597.48    723.868   0.0000     0.0000    16.229  2.3803 ?       ?      0.000000       2.380318  
1 1 1 -10 16  18 o 22.253  2.2759 4831.75    964.324   4831.75    964.324   0.0000     0.0000    22.253  2.2759 ?       ?      0.000000       2.275902  
1 1 1 -10 16  19 o 38.399  2.2882 14287.89   1689.12   14287.89   1689.12   0.0000     0.0000    38.399  2.2882 ?       ?      0.000000       2.288175  
1 1 1 -10 16  20 o 11.157  2.5974 1250.50    549.130   1250.50    549.130   0.0000     0.0000    11.157  2.5974 ?       ?      0.000000       2.597374  
1 1 1 -10 17  1  o 126.897 3.7757 155628.00  9242.61   156823.30  13059.47  154428.41  13082.61  127.329 5.3227 126.349 5.3739 0.9798737      7.563663  
1 1 1 -10 17  2  o 97.214  4.5189 91452.36   8460.67   0.0000     0.0000    91452.36   8460.67   ?       ?      97.214  4.5189 0.000000       4.518934  
1 1 1 -10 17  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 17  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 17  5  o 148.847 6.0121 214283.70  17246.45  214283.70  17246.45  0.0000     0.0000    148.847 6.0121 ?       ?      0.000000       6.012066  
1 1 1 -10 17  6  o 120.387 3.6379 140073.30  8448.07   139617.59  11961.23  140526.80  11933.56  120.135 5.1677 120.527 5.1387 -0.3924637     7.287724  
1 1 1 -10 17  7  o 125.429 3.7411 152048.80  9051.85   156635.70  12823.21  147493.20  12779.40  127.256 5.2289 123.474 5.3721 3.782272       7.496769  
1 1 1 -10 17  8  o 99.614  3.2191 95917.27   6184.72   100321.00  8785.17   91590.23   8708.37   101.830 4.4782 97.281  4.6487 4.548843       6.454884  
1 1 1 -10 17  9  o 80.870  4.1078 63313.52   6394.37   63313.52   6394.37   0.0000     0.0000    80.870  4.1078 ?       ?      0.000000       4.107751  
1 1 1 -10 17  10 o 75.961  2.8204 55793.35   4130.21   55793.35   4130.21   0.0000     0.0000    75.961  2.8204 ?       ?      0.000000       2.820364  
1 1 1 -10 17  11 o 98.794  3.2183 94344.61   6131.97   94344.61   6131.97   0.0000     0.0000    98.794  3.2183 ?       ?      0.000000       3.218267  
1 1 1 -10 17  12 o 63.137  2.6052 38557.69   3169.71   38557.69   3169.71   0.0000     0.0000    63.137  2.6052 ?       ?      0.000000       2.605177  
1 1 1 -10 17  13 o 28.217  2.2345 7736.12    1207.70   7736.12    1207.70   0.0000     0.0000    28.217  2.2345 ?       ?      0.000000       2.234523  
1 1 1 -10 17  14 o 80.388  2.8715 62479.14   4450.73   62479.14   4450.73   0.0000     0.0000    80.388  2.8715 ?       ?      0.000000       2.871503  
1 1 1 -10 17  15 o 21.214  2.2631 4395.16    912.866   4395.16    912.866   0.0000     0.0000    21.214  2.2631 ?       ?      0.000000       2.263064  
1 1 1 -10 17  16 o 51.038  2.4196 25209.26   2378.04   25209.26   2378.04   0.0000     0.0000    51.038  2.4196 ?       ?      0.000000       2.419556  
1 1 1 -10 17  17 o 26.228  2.2291 6690.59    1118.40   6690.59    1118.40   0.0000     0.0000    26.228  2.2291 ?       ?      0.000000       2.229082  
1 1 1 -10 17  18 o 69.313  2.6659 46459.11   3561.90   46459.11   3561.90   0.0000     0.0000    69.313  2.6659 ?       ?      0.000000       2.665926  
1 1 1 -10 17  19 o 56.350  2.4796 30720.92   2691.85   30720.92   2691.85   0.0000     0.0000    56.350  2.4796 ?       ?      0.000000       2.479637  
1 1 1 -10 18  1  f 146.105 4.1782 206293.20  11777.11  192850.09  16630.44  219817.20  16680.38  141.190 6.1137 150.771 5.7392 -9.580765      8.385436  
1 1 1 -10 18  2  o 42.751  2.3644 17701.80   1944.49   17686.40   2739.82   17717.42   2760.14   42.666  3.3520 42.702  3.3744 -0.3586578E-01 4.756314  
1 1 1 -10 18  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 18  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 18  5  o 46.205  3.4007 20726.18   3013.26   20726.18   3013.26   0.0000     0.0000    46.205  3.4007 ?       ?      0.000000       3.400739  
1 1 1 -10 18  6  o 169.157 4.6914 276511.31  15310.89  265518.50  21671.27  287466.91  21634.51  165.685 6.7872 172.419 6.5090 -6.733795      9.403889  
1 1 1 -10 18  7  o 175.621 4.8379 298043.69  16392.48  279016.69  23205.22  316996.31  23159.80  169.839 7.0905 181.066 6.6344 -11.22670      9.710333  
1 1 1 -10 18  8  o 52.860  2.4495 27038.27   2493.77   28471.76   3549.85   25641.53   3504.05   54.194  3.4091 51.409  3.5512 2.784916       4.922712  
1 1 1 -10 18  9  o 41.263  2.3528 16494.55   1867.13   16494.55   1867.13   0.0000     0.0000    41.263  2.3528 ?       ?      0.000000       2.352792  
1 1 1 -10 18  10 o 69.847  2.7156 47179.77   3656.04   47179.77   3656.04   0.0000     0.0000    69.847  2.7156 ?       ?      0.000000       2.715560  
1 1 1 -10 18  11 o 98.223  3.2046 93259.19   6070.72   93259.19   6070.72   0.0000     0.0000    98.223  3.2046 ?       ?      0.000000       3.204625  
1 1 1 -10 18  12 o 117.579 3.5834 133616.91  8127.27   133616.91  8127.27   0.0000     0.0000    117.579 3.5834 ?       ?      0.000000       3.583382  
1 1 1 -10 18  13 o 90.328  3.0477 78875.01   5308.81   78875.01   5308.81   0.0000     0.0000    90.328  3.0477 ?       ?      0.000000       3.047661  
1 1 1 -10 18  14 o 119.720 3.6135 138526.09  8345.16   138526.09  8345.16   0.0000     0.0000    119.720 3.6135 ?       ?      0.000000       3.613548  
1 1 1 -10 18  15 o 45.237  2.3435 19812.89   2040.35   19812.89   2040.35   0.0000     0.0000    45.237  2.3435 ?       ?      0.000000       2.343510  
1 1 1 -10 18  16 o 87.002  2.9650 73175.63   4974.47   73175.63   4974.47   0.0000     0.0000    87.002  2.9650 ?       ?      0.000000       2.964976  
1 1 1 -10 18  17 o 17.427  2.2953 2983.32    753.722   2983.32    753.722   0.0000     0.0000    17.427  2.2953 ?       ?      0.000000       2.295281  
1 1 1 -10 18  18 o 64.372  2.5872 40076.96   3209.71   40076.96   3209.71   0.0000     0.0000    64.372  2.5872 ?       ?      0.000000       2.587165  
1 1 1 -10 19  1  o 150.245 4.2625 218148.30  12355.29  204232.80  17431.86  232195.91  17514.47  145.300 6.2267 154.959 5.8632 -9.659363      8.552711  
1 1 1 -10 19  2  o 120.964 3.6480 141419.41  8512.34   138147.09  12002.96  144730.41  12073.89  119.497 5.2137 122.321 5.1225 -2.823280      7.309077  
1 1 1 -10 19  3  o 42.830  3.3927 17824.48   2783.36   0.0000     0.0000    17824.48   2783.36   ?       ?      42.830  3.3927 0.000000       3.392734  
1 1 1 -10 19  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 19  5  o 80.352  4.0763 62503.63   6304.81   62503.63   6304.81   0.0000     0.0000    80.352  4.0763 ?       ?      0.000000       4.076328  
1 1 1 -10 19  6  o 237.113 6.2508 543267.38  28598.63  558977.62  40457.96  527578.00  40431.20  240.443 8.7274 233.573 8.9799 6.869553       12.52225  
1 1 1 -10 19  7  o 114.286 3.5104 126240.50  7738.74   130142.50  10963.86  122366.40  10924.70  115.990 4.9056 112.459 5.0430 3.531097       7.035428  
1 1 1 -10 19  8  o 55.623  2.4865 29935.04   2664.30   27694.95   3793.74   32115.07   3742.54   53.427  3.6997 57.571  3.3810 -4.144321      5.011890  
1 1 1 -10 19  9  o 78.937  2.8696 60246.46   4367.24   60246.46   4367.24   0.0000     0.0000    78.937  2.8696 ?       ?      0.000000       2.869604  
1 1 1 -10 19  10 o 50.039  2.4371 24234.70   2347.99   24234.70   2347.99   0.0000     0.0000    50.039  2.4371 ?       ?      0.000000       2.437080  
1 1 1 -10 19  11 o 49.731  2.4360 23938.25   2332.40   23938.25   2332.40   0.0000     0.0000    49.731  2.4360 ?       ?      0.000000       2.435959  
1 1 1 -10 19  12 o 29.967  2.2660 8720.84    1301.69   8720.84    1301.69   0.0000     0.0000    29.967  2.2660 ?       ?      0.000000       2.266029  
1 1 1 -10 19  13 o 43.249  2.3390 18114.06   1946.30   18114.06   1946.30   0.0000     0.0000    43.249  2.3390 ?       ?      0.000000       2.338968  
1 1 1 -10 19  14 o 58.768  2.5054 33409.37   2836.96   33409.37   2836.96   0.0000     0.0000    58.768  2.5054 ?       ?      0.000000       2.505426  
1 1 1 -10 19  15 o 17.859  2.2751 3129.50    766.873   3129.50    766.873   0.0000     0.0000    17.859  2.2751 ?       ?      0.000000       2.275133  
1 1 1 -10 19  16 o 55.759  2.4443 30078.84   2625.67   30078.84   2625.67   0.0000     0.0000    55.759  2.4443 ?       ?      0.000000       2.444289  
1 1 1 -10 19  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 20  1  o 156.006 4.3952 235194.50  13228.57  238844.41  18655.73  231503.41  18760.77  157.154 6.1589 154.710 6.2923 2.443100       8.804787  
1 1 1 -10 20  2  o 97.529  3.1824 91946.05   5985.99   87332.03   8418.04   96665.54   8513.70   94.990  4.6025 99.957  4.4213 -4.966652      6.382130  
1 1 1 -10 20  3  o 92.649  4.4091 83073.11   7866.24   0.0000     0.0000    83073.11   7866.24   ?       ?      92.649  4.4091 0.000000       4.409063  
1 1 1 -10 20  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 20  5  o 41.091  3.3030 16409.65   2599.06   16409.65   2599.06   0.0000     0.0000    41.091  3.3030 ?       ?      0.000000       3.302981  
1 1 1 -10 20  6  o 35.743  2.2566 12385.69   1549.72   10300.18   2182.35   14507.07   2201.04   32.468  3.5376 38.646  2.9719 -6.178104      4.620256  
1 1 1 -10 20  7  o 90.548  3.0420 79259.21   5312.00   75577.21   7510.32   82945.11   7514.29   88.360  4.4152 92.586  4.2136 -4.226532      6.103157  
1 1 1 -10 20  8  o 42.040  2.3100 17117.32   1868.25   15834.87   2643.94   18396.22   2640.28   40.350  3.4253 43.533  3.1621 -3.182888      4.661648  
1 1 1 -10 20  9  o 79.272  2.8629 60757.84   4375.59   60757.84   4375.59   0.0000     0.0000    79.272  2.8629 ?       ?      0.000000       2.862876  
1 1 1 -10 20  10 o 28.599  2.2589 7946.98    1237.49   7946.98    1237.49   0.0000     0.0000    28.599  2.2589 ?       ?      0.000000       2.258922  
1 1 1 -10 20  11 o 58.534  2.5250 33145.57   2847.60   33145.57   2847.60   0.0000     0.0000    58.534  2.5250 ?       ?      0.000000       2.525012  
1 1 1 -10 20  12 o 84.948  2.9343 69762.43   4806.50   69762.43   4806.50   0.0000     0.0000    84.948  2.9343 ?       ?      0.000000       2.934271  
1 1 1 -10 20  13 o 42.058  2.2896 17131.16   1852.65   17131.16   1852.65   0.0000     0.0000    42.058  2.2896 ?       ?      0.000000       2.289573  
1 1 1 -10 20  14 o 34.223  3.0921 11401.32   2021.55   11401.32   2021.55   0.0000     0.0000    34.223  3.0921 ?       ?      0.000000       3.092058  
1 1 1 -10 20  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 21  1  o 60.069  2.5499 34904.18   2951.27   33488.27   4132.87   36377.49   4215.81   58.777  3.6591 61.274  3.5782 -2.497261      5.117886  
1 1 1 -10 21  2  o 134.594 3.9339 175073.50  10214.42  178648.20  14380.44  171433.59  14511.21  135.908 5.4902 133.124 5.6573 2.784149       7.883387  
1 1 1 -10 21  3  o 81.273  2.8915 63862.44   4531.19   68343.15   6357.90   59237.44   6459.45   84.038  3.9284 78.207  4.2933 5.830742       5.819323  
1 1 1 -10 21  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 21  5  o 48.715  3.3876 23026.29   3167.14   23026.29   3167.14   0.0000     0.0000    48.715  3.3876 ?       ?      0.000000       3.387563  
1 1 1 -10 21  6  o 19.866  3.2155 3908.52    1191.53   0.0000     0.0000    3908.52    1191.53   ?       ?      19.866  3.2155 0.000000       3.215545  
1 1 1 -10 21  7  o 98.399  4.5183 93691.06   8563.18   0.0000     0.0000    93691.06   8563.18   ?       ?      98.399  4.5183 0.000000       4.518290  
1 1 1 -10 21  8  o 28.402  2.2876 7839.55    1244.12   7839.55    1244.12   0.0000     0.0000    28.402  2.2876 ?       ?      0.000000       2.287584  
1 1 1 -10 21  9  o 53.173  2.4635 27360.10   2522.90   27360.10   2522.90   0.0000     0.0000    53.173  2.4635 ?       ?      0.000000       2.463537  
1 1 1 -10 21  10 o 42.507  2.3318 17499.31   1906.86   17499.31   1906.86   0.0000     0.0000    42.507  2.3318 ?       ?      0.000000       2.331831  
1 1 1 -10 21  11 o 15.045  2.3340 2237.63    656.208   2237.63    656.208   0.0000     0.0000    15.045  2.3340 ?       ?      0.000000       2.333995  
1 1 1 -10 21  12 o 52.737  3.3969 26967.26   3441.24   26967.26   3441.24   0.0000     0.0000    52.737  3.3969 ?       ?      0.000000       3.396892  
1 1 1 -10 21  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 21  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 22  1  o 132.322 3.8775 169213.80  9898.03   168371.50  13922.67  170074.59  14074.42  131.935 5.4762 132.601 5.5081 -0.6654205     7.767088  
1 1 1 -10 22  2  o 161.076 4.5205 250728.59  14048.05  269030.81  19782.16  232109.20  19952.81  166.804 6.1515 154.897 6.6858 11.90715       9.085247  
1 1 1 -10 22  3  o 27.519  2.2432 7361.21    1181.85   6099.19    1643.31   8713.33    1700.96   24.887  3.5171 29.891  2.9866 -5.004017      4.614093  
1 1 1 -10 22  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 22  5  o 27.121  3.1372 7197.57    1612.89   7197.57    1612.89   0.0000     0.0000    27.121  3.1372 ?       ?      0.000000       3.137177  
1 1 1 -10 22  6  o 46.659  2.3704 21076.46   2128.96   19749.91   2980.60   22458.18   3041.96   45.094  3.4488 48.114  3.2937 -3.020344      4.768885  
1 1 1 -10 22  7  o 73.550  2.7298 52307.27   3870.74   55399.63   5449.23   49157.95   5499.21   75.652  3.7414 71.238  4.0135 4.414940       5.486893  
1 1 1 -10 22  8  o 42.502  2.3453 17495.67   1917.59   17495.67   1917.59   0.0000     0.0000    42.502  2.3453 ?       ?      0.000000       2.345347  
1 1 1 -10 22  9  o 17.516  2.3226 3014.37    766.291   3014.37    766.291   0.0000     0.0000    17.516  2.3226 ?       ?      0.000000       2.322564  
1 1 1 -10 22  10 o 60.655  2.5371 35586.98   2965.38   35586.98   2965.38   0.0000     0.0000    60.655  2.5371 ?       ?      0.000000       2.537145  
1 1 1 -10 22  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 22  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 22  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 23  1  o 49.073  2.4349 23310.82   2300.41   27340.03   3216.01   19089.33   3291.85   53.118  3.1492 44.292  3.8878 8.825138       5.003276  
1 1 1 -10 23  2  o 49.457  2.4285 23675.73   2312.38   26269.44   3235.66   20968.22   3305.87   52.058  3.2344 46.451  3.7162 5.607121       4.926585  
1 1 1 -10 23  3  o 45.354  2.3761 19916.48   2073.90   23181.48   2907.41   16534.24   2959.15   48.899  3.0946 41.209  3.7597 7.690296       4.869473  
1 1 1 -10 23  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 23  5  o 43.747  2.3477 18533.32   1976.19   20220.44   2770.64   16786.14   2819.51   45.652  3.1622 41.543  3.5483 4.108673       4.752875  
1 1 1 -10 23  6  o 6.0155  2.3946 174.410    417.213   221.465    546.156   108.473    646.517   6.8599  2.7368 7.0176  2.9101 -0.1577268     3.994781  
1 1 1 -10 23  7  o 20.940  2.2720 4283.97    904.087   4319.62    1285.88   4249.12    1271.39   20.897  3.2954 20.723  3.2864 0.1737881      4.654022  
1 1 1 -10 23  8  o 32.670  2.2729 10356.33   1425.13   10356.33   1425.13   0.0000     0.0000    32.670  2.2729 ?       ?      0.000000       2.272941  
1 1 1 -10 23  9  o 36.616  2.2698 12996.16   1597.19   12996.16   1597.19   0.0000     0.0000    36.616  2.2698 ?       ?      0.000000       2.269831  
1 1 1 -10 23  10 o 27.267  3.0698 7270.01    1588.46   7270.01    1588.46   0.0000     0.0000    27.267  3.0698 ?       ?      0.000000       3.069847  
1 1 1 -10 23  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 24  1  o 64.427  3.7587 40216.60   4656.34   0.0000     0.0000    40216.60   4656.34   ?       ?      64.427  3.7587 0.000000       3.758726  
1 1 1 -10 24  2  o 35.965  2.3499 12542.97   1623.20   13677.70   2244.66   11299.16   2350.07   37.506  3.1274 34.014  3.6338 3.492020       4.794316  
1 1 1 -10 24  3  o 94.191  3.1211 85762.91   5669.63   86818.42   7954.52   84672.98   8083.17   94.721  4.3602 93.535  4.4879 1.186241       6.257222  
1 1 1 -10 24  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 24  5  o 7.9331  2.6025 580.612    460.331   1169.80    662.276   29.893     640.293   10.858  3.0391 6.7734  2.8582 4.084386       4.171963  
1 1 1 -10 24  6  o 25.571  2.2312 6362.06    1090.82   6161.65    1527.57   6570.59    1558.20   25.054  3.2324 25.891  3.1833 -0.8373127     4.536734  
1 1 1 -10 24  7  o 69.592  2.6909 46833.99   3609.68   46833.99   3609.68   0.0000     0.0000    69.592  2.6909 ?       ?      0.000000       2.690928  
1 1 1 -10 24  8  o 77.534  2.8084 58123.31   4198.25   58123.31   4198.25   0.0000     0.0000    77.534  2.8084 ?       ?      0.000000       2.808450  
1 1 1 -10 24  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 25  1  f 14.713  2.8819 2163.13    789.552   1295.77    1060.83   3240.27    1182.19   11.914  3.9526 18.008  3.5256 -6.093600      5.296491  
1 1 1 -10 25  2  o 35.267  2.3629 12063.76   1600.01   11533.32   2233.47   12622.97   2293.23   34.392  3.4075 36.002  3.3363 -1.609894      4.768830  
1 1 1 -10 25  3  f 36.131  2.3450 12658.56   1627.43   14620.64   2280.19   10621.25   2323.49   38.791  3.0688 32.957  3.7153 5.833881       4.818763  
1 1 1 -10 25  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -10 25  5  o 22.346  2.3048 4873.01    980.390   4239.23    1346.82   5587.35    1429.86   20.668  3.4990 23.844  3.1848 -3.175547      4.731352  
1 1 1 -10 25  6  o 12.886  2.5642 1660.28    615.645   2254.23    869.393   1062.87    871.920   15.002  3.1032 10.794  3.5835 4.208225       4.740380  
1 1 1 -10 25  7  o 19.542  2.3291 3739.82    861.693   3739.82    861.693   0.0000     0.0000    19.542  2.3291 ?       ?      0.000000       2.329060  
1 1 1 -10 26  1  o 4.4014  2.0461 -385.4629  419.838   -593.7670  527.713   -26.2634   692.974   4.7340  2.2305 6.9001  2.9449 -2.166051      3.694259  
1 1 1 -10 26  2  o 38.342  2.3519 14248.76   1733.14   13473.88   2410.35   15078.25   2493.84   37.200  3.3924 39.377  3.3100 -2.176926      4.739631  
1 1 1 -10 26  3  o 22.732  3.5582 5109.98    1510.87   0.0000     0.0000    5109.98    1510.87   ?       ?      22.732  3.5582 0.000000       3.558218  
1 1 1 -10 26  4  o 31.037  2.2777 9351.82    1355.74   10936.29   1891.28   7677.04    1944.43   33.524  2.9513 27.954  3.6919 5.569765       4.726581  
1 1 1 -10 26  5  o 27.062  2.2534 7120.90    1167.05   8268.90    1623.64   5893.82    1678.63   29.117  2.9272 24.435  3.6707 4.682030       4.694894  
1 1 1 -10 27  1  o 15.170  2.7036 2289.28    763.010   2967.50    1019.22   1424.56    1150.85   17.258  3.1750 12.464  4.1162 4.793900       5.198434  
1 1 1 -10 27  2  o 39.230  2.3387 14913.06   1763.74   15455.93   2442.56   14321.62   2549.50   39.880  3.1983 38.354  3.4798 1.525558       4.726308  
1 1 1 -10 27  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -23 8  o 17.778  2.6777 3120.18    890.817   3120.18    890.817   0.0000     0.0000    17.778  2.6777 ?       ?      0.000000       2.677731  
1 1 1 -9  -23 9  o 8.7213  2.7552 721.910    519.210   721.910    519.210   0.0000     0.0000    8.7213  2.7552 ?       ?      0.000000       2.755182  
1 1 1 -9  -23 10 o 21.720  2.3544 4608.67    971.776   4608.67    971.776   0.0000     0.0000    21.720  2.3544 ?       ?      0.000000       2.354388  
1 1 1 -9  -23 11 o 20.597  2.4292 4153.47    947.702   4153.47    947.702   0.0000     0.0000    20.597  2.4292 ?       ?      0.000000       2.429184  
1 1 1 -9  -23 12 o 5.7139  2.3053 133.411    392.108   133.411    392.108   0.0000     0.0000    5.7139  2.3053 ?       ?      0.000000       2.305300  
1 1 1 -9  -23 13 o 10.981  2.7720 1209.79    587.837   1209.79    587.837   0.0000     0.0000    10.981  2.7720 ?       ?      0.000000       2.772047  
1 1 1 -9  -23 14 o 10.371  3.3296 1009.85    755.814   1009.85    755.814   0.0000     0.0000    10.371  3.3296 ?       ?      0.000000       3.329644  
1 1 1 -9  -23 15 o 15.173  2.5283 2282.87    714.768   2276.57    1001.30   2289.43    1020.65   15.053  3.5093 15.096  3.5594 -0.4217911E-01 4.998412  
1 1 1 -9  -23 16 o 11.922  2.7087 1427.52    609.414   1030.73    854.240   1838.75    869.651   10.649  3.5473 13.533  3.3465 -2.884175      4.876764  
1 1 1 -9  -23 17 o 6.3657  2.4394 259.972    419.719   -401.3287  606.112   869.239    581.778   5.5823  2.5447 9.4885  2.9037 -3.906168      3.860975  
1 1 1 -9  -23 18 o 7.3212  2.6159 437.834    467.632   181.169    672.895   677.584    650.345   7.3484  2.9996 8.8854  3.0926 -1.537050      4.308306  
1 1 1 -9  -23 19 o 15.391  2.5718 2349.28    737.446   2294.54    1034.36   2405.87    1051.67   15.113  3.5964 15.475  3.5888 -0.3627110     5.080657  
1 1 1 -9  -23 20 o 20.859  2.3701 4255.61    937.848   4707.00    1311.54   3783.29    1341.60   21.847  3.2037 19.471  3.7031 2.375549       4.896587  
1 1 1 -9  -22 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -22 5  o 11.912  2.7258 1425.31    613.465   1425.31    613.465   0.0000     0.0000    11.912  2.7258 ?       ?      0.000000       2.725816  
1 1 1 -9  -22 6  o 14.307  2.8472 2046.75    758.988   2046.75    758.988   0.0000     0.0000    14.307  2.8472 ?       ?      0.000000       2.847174  
1 1 1 -9  -22 7  o 7.4602  2.6969 442.408    498.722   442.408    498.722   0.0000     0.0000    7.4602  2.6969 ?       ?      0.000000       2.696944  
1 1 1 -9  -22 8  o 12.821  2.8480 1650.08    686.821   1650.08    686.821   0.0000     0.0000    12.821  2.8480 ?       ?      0.000000       2.848010  
1 1 1 -9  -22 9  o 18.425  2.3970 3333.58    832.727   3333.58    832.727   0.0000     0.0000    18.425  2.3970 ?       ?      0.000000       2.396967  
1 1 1 -9  -22 10 o 21.195  2.3270 4390.14    936.833   4390.14    936.833   0.0000     0.0000    21.195  2.3270 ?       ?      0.000000       2.326951  
1 1 1 -9  -22 11 o 20.624  2.3547 4160.73    921.075   4160.73    921.075   0.0000     0.0000    20.624  2.3547 ?       ?      0.000000       2.354699  
1 1 1 -9  -22 12 o 19.001  2.3327 3538.68    838.037   3538.68    838.037   0.0000     0.0000    19.001  2.3327 ?       ?      0.000000       2.332691  
1 1 1 -9  -22 13 o 35.348  2.3624 12118.95   1603.42   12118.95   1603.42   0.0000     0.0000    35.348  2.3624 ?       ?      0.000000       2.362397  
1 1 1 -9  -22 14 o 29.203  2.2687 8284.75    1269.45   8873.93    1752.64   7634.53    1841.20   30.161  3.0508 27.901  3.4934 2.260292       4.638072  
1 1 1 -9  -22 15 o 15.441  2.5217 2362.18    726.026   2618.44    1014.05   2092.66    1039.95   16.168  3.3576 14.449  3.7085 1.719007       5.002672  
1 1 1 -9  -22 16 o 8.0026  2.6539 584.810    478.254   357.287    687.836   797.749    665.427   7.9342  3.1003 9.3787  3.1310 -1.444524      4.406244  
1 1 1 -9  -22 17 o 15.354  2.5445 2337.22    728.094   2234.48    1015.73   2445.80    1044.22   14.914  3.5735 15.605  3.5458 -0.6913900     5.034096  
1 1 1 -9  -22 18 o 15.328  2.5659 2330.33    732.714   2762.15    1025.40   1879.81    1047.38   16.620  3.3111 13.752  3.8117 2.867860       5.049010  
1 1 1 -9  -22 19 o 3.7777  1.7524 -271.1011  305.429   -727.0101  479.941   39.210     395.957   4.1975  2.0187 5.3970  2.2607 -1.199464      3.030815  
1 1 1 -9  -22 20 o 12.460  2.5913 1555.14    603.164   1888.24    812.581   1146.39    900.128   13.711  3.1370 11.130  3.6385 2.580935       4.804088  
1 1 1 -9  -22 21 o 12.956  2.7318 1682.38    661.957   1616.81    936.381   1747.88    935.915   12.782  3.6263 13.236  3.5770 -0.4538479     5.093637  
1 1 1 -9  -22 22 o 15.557  2.6181 2401.22    758.679   2807.42    1065.68   1983.76    1080.34   16.748  3.4109 14.111  3.8556 2.636280       5.147779  
1 1 1 -9  -22 23 o 10.488  2.8125 1098.43    581.309   1513.02    863.645   755.026    786.018   12.354  3.4750 9.5547  3.3938 2.799520       4.857292  
1 1 1 -9  -21 2  o 19.303  2.3128 3649.67    845.039   3649.67    845.039   0.0000     0.0000    19.303  2.3128 ?       ?      0.000000       2.312788  
1 1 1 -9  -21 3  o 9.0190  2.7892 781.352    535.081   781.352    535.081   0.0000     0.0000    9.0190  2.7892 ?       ?      0.000000       2.789246  
1 1 1 -9  -21 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -21 5  o 37.977  2.3045 13977.51   1682.19   13977.51   1682.19   0.0000     0.0000    37.977  2.3045 ?       ?      0.000000       2.304497  
1 1 1 -9  -21 6  o 40.460  2.3605 15861.03   1836.42   15861.03   1836.42   0.0000     0.0000    40.460  2.3605 ?       ?      0.000000       2.360500  
1 1 1 -9  -21 7  o 17.293  2.6326 2953.66    851.479   2953.66    851.479   0.0000     0.0000    17.293  2.6326 ?       ?      0.000000       2.632598  
1 1 1 -9  -21 8  o 22.547  2.3263 4961.21    998.434   4961.21    998.434   0.0000     0.0000    22.547  2.3263 ?       ?      0.000000       2.326310  
1 1 1 -9  -21 9  o 6.6243  2.4242 337.591    404.683   337.591    404.683   0.0000     0.0000    6.6243  2.4242 ?       ?      0.000000       2.424244  
1 1 1 -9  -21 10 o 16.260  2.4219 2609.02    737.350   2609.02    737.350   0.0000     0.0000    16.260  2.4219 ?       ?      0.000000       2.421928  
1 1 1 -9  -21 11 o 21.846  2.5707 4672.31    1063.84   4672.31    1063.84   0.0000     0.0000    21.846  2.5707 ?       ?      0.000000       2.570674  
1 1 1 -9  -21 12 o 6.7049  2.6785 208.444    523.829   208.444    523.829   0.0000     0.0000    6.7049  2.6785 ?       ?      0.000000       2.678457  
1 1 1 -9  -21 13 o 3.9679  1.8832 -487.4293  389.306   -487.4293  389.306   0.0000     0.0000    3.9679  1.8832 ?       ?      0.000000       1.883191  
1 1 1 -9  -21 14 f 7.1526  2.5762 410.349    454.569   733.211    659.447   118.049    627.461   9.1191  3.1167 6.9495  2.8729 2.169601       4.238835  
1 1 1 -9  -21 15 o 15.587  2.5141 2405.87    731.070   2748.30    1019.55   2043.48    1048.85   16.578  3.3005 14.290  3.7530 2.288280       4.997886  
1 1 1 -9  -21 16 f 14.966  2.5722 2224.22    716.625   2641.67    1004.86   1792.17    1022.28   16.245  3.3154 13.445  3.7802 2.799887       5.028100  
1 1 1 -9  -21 17 o 52.422  2.4547 26593.38   2478.16   30988.16   3430.39   21796.36   3583.94   56.562  3.1529 47.346  3.9558 9.216145       5.058573  
1 1 1 -9  -21 18 o 10.463  2.7970 1093.50    576.031   1102.73    825.040   1084.71    804.605   10.837  3.4787 10.735  3.4343 0.1019592      4.888377  
1 1 1 -9  -21 19 o 8.2512  2.7728 613.008    521.794   1078.73    765.753   209.324    712.931   10.643  3.3438 7.6117  3.0948 3.031383       4.556188  
1 1 1 -9  -21 20 o 19.896  2.3868 3877.34    898.813   3669.70    1253.47   4097.09    1289.53   19.195  3.5108 20.324  3.4059 -1.128998      4.891409  
1 1 1 -9  -21 21 o 10.959  2.8476 1202.90    608.081   1417.58    858.502   986.765    861.419   12.006  3.4931 10.518  3.5627 1.488317       4.989464  
1 1 1 -9  -21 22 o 8.2909  2.7873 618.643    527.241   606.503    753.652   630.280    737.862   8.9679  3.3039 8.9934  3.2762 -0.2548409E-01 4.652884  
1 1 1 -9  -21 23 o 9.5127  2.8559 880.757    566.502   948.488    806.803   814.890    795.624   10.262  3.4479 9.7808  3.4196 0.4815712      4.856071  
1 1 1 -9  -21 24 o 9.5366  2.8427 887.511    562.822   441.745    803.796   1316.29    788.331   8.6461  3.3591 11.560  3.3426 -2.913587      4.738894  
1 1 1 -9  -21 25 o 18.983  2.1148 3522.68    762.135   3786.03    963.372   3082.14    1245.99   19.630  2.6056 17.529  3.7912 2.100954       4.600269  
1 1 1 -9  -20 1  o 8.9025  2.6950 768.829    502.982   768.829    502.982   0.0000     0.0000    8.9025  2.6950 ?       ?      0.000000       2.695041  
1 1 1 -9  -20 2  o 7.0573  2.3846 445.588    385.910   445.588    385.910   0.0000     0.0000    7.0573  2.3846 ?       ?      0.000000       2.384637  
1 1 1 -9  -20 3  o 12.971  2.7702 1687.13    672.844   1687.13    672.844   0.0000     0.0000    12.971  2.7702 ?       ?      0.000000       2.770194  
1 1 1 -9  -20 4  o 20.528  3.1856 4165.47    1221.96   4165.47    1221.96   0.0000     0.0000    20.528  3.1856 ?       ?      0.000000       3.185584  
1 1 1 -9  -20 5  o 19.238  2.4818 3632.95    900.573   3632.95    900.573   0.0000     0.0000    19.238  2.4818 ?       ?      0.000000       2.481791  
1 1 1 -9  -20 6  o 40.631  2.3540 15994.30   1839.21   15994.30   1839.21   0.0000     0.0000    40.631  2.3540 ?       ?      0.000000       2.354018  
1 1 1 -9  -20 7  o 55.020  2.4654 29289.77   2612.97   29289.77   2612.97   0.0000     0.0000    55.020  2.4654 ?       ?      0.000000       2.465400  
1 1 1 -9  -20 8  o 26.366  2.2441 6761.26    1131.83   6761.26    1131.83   0.0000     0.0000    26.366  2.2441 ?       ?      0.000000       2.244138  
1 1 1 -9  -20 9  o 4.5170  2.1130 -464.0261  459.119   -464.0261  459.119   0.0000     0.0000    4.5170  2.1130 ?       ?      0.000000       2.112976  
1 1 1 -9  -20 10 o 20.138  2.5321 3977.71    963.045   3977.71    963.045   0.0000     0.0000    20.138  2.5321 ?       ?      0.000000       2.532142  
1 1 1 -9  -20 11 o 39.610  2.3476 15203.48   1787.80   15203.48   1787.80   0.0000     0.0000    39.610  2.3476 ?       ?      0.000000       2.347637  
1 1 1 -9  -20 12 o 24.541  2.4305 5872.27    1136.77   5872.27    1136.77   0.0000     0.0000    24.541  2.4305 ?       ?      0.000000       2.430502  
1 1 1 -9  -20 13 o 33.544  2.2601 10914.07   1455.51   10722.92   1998.99   11129.76   2123.46   33.174  3.1583 33.790  3.2959 -0.6159248     4.564837  
1 1 1 -9  -20 14 o 25.844  2.2682 6499.22    1120.62   6591.37    1542.32   6396.19    1630.97   25.937  3.1431 25.513  3.3943 0.4243259      4.626113  
1 1 1 -9  -20 15 o 6.3586  2.4525 250.114    426.141   372.918    621.226   140.972    585.653   7.7049  2.9639 6.8052  2.7905 0.8997297      4.070810  
1 1 1 -9  -20 16 o 31.914  2.2719 9884.69    1391.11   10437.68   1916.86   9269.38    2021.99   32.734  3.0680 30.789  3.4604 1.944960       4.624562  
1 1 1 -9  -20 17 o 32.918  2.2778 10513.38   1439.09   11674.17   1989.79   9240.29    2083.83   34.641  3.0040 30.727  3.5786 3.913801       4.672282  
1 1 1 -9  -20 18 o 8.6657  2.7256 714.643    508.652   233.510    752.838   1118.76    689.954   7.8556  3.1853 10.681  3.1382 -2.825789      4.471497  
1 1 1 -9  -20 19 o 18.242  2.4750 3272.06    849.437   4080.89    1192.12   2437.87    1210.67   20.320  3.1388 15.595  4.0006 4.725391       5.085021  
1 1 1 -9  -20 20 o 12.737  2.8081 1628.37    672.140   2050.49    957.115   1217.64    944.118   14.289  3.4973 11.448  3.7253 2.840727       5.109663  
1 1 1 -9  -20 21 o 18.392  2.4864 3325.81    860.540   3870.29    1206.63   2762.22    1227.61   19.758  3.2771 16.581  3.8995 3.176403       5.093697  
1 1 1 -9  -20 22 o 19.840  2.0543 3841.53    775.732   3762.55    964.222   3986.45    1306.10   19.566  2.6174 20.027  3.5046 -0.4609051     4.374132  
1 1 1 -9  -20 23 o 8.4336  2.8065 647.251    534.715   587.435    765.832   704.150    746.924   8.9482  3.3243 9.2690  3.3066 -0.3207645     4.688811  
1 1 1 -9  -20 24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -20 25 o 9.2355  3.8755 100.998    1166.80   0.0000     0.0000    100.998    1166.80   ?       ?      9.2355  3.8755 0.000000       3.875467  
1 1 1 -9  -20 26 o 29.436  2.6147 8432.76    1470.94   7898.63    2024.66   9029.83    2140.64   28.349  3.7933 30.352  3.7303 -2.003275      5.320194  
1 1 1 -9  -19 1  o 36.353  2.2738 12810.85   1588.35   12810.85   1588.35   0.0000     0.0000    36.353  2.2738 ?       ?      0.000000       2.273813  
1 1 1 -9  -19 2  o 28.331  2.2994 7801.53    1247.29   7801.53    1247.29   0.0000     0.0000    28.331  2.2994 ?       ?      0.000000       2.299436  
1 1 1 -9  -19 3  o 64.869  3.7975 40771.57   4736.48   40771.57   4736.48   0.0000     0.0000    64.869  3.7975 ?       ?      0.000000       3.797467  
1 1 1 -9  -19 4  o 6.0380  2.5242 55.458     492.188   55.458     492.188   0.0000     0.0000    6.0380  2.5242 ?       ?      0.000000       2.524220  
1 1 1 -9  -19 5  o 70.619  2.6712 48223.38   3636.42   48223.38   3636.42   0.0000     0.0000    70.619  2.6712 ?       ?      0.000000       2.671218  
1 1 1 -9  -19 6  o 22.725  2.3378 5039.61    1011.40   5039.61    1011.40   0.0000     0.0000    22.725  2.3378 ?       ?      0.000000       2.337837  
1 1 1 -9  -19 7  o 19.039  2.5380 3562.06    909.932   3562.06    909.932   0.0000     0.0000    19.039  2.5380 ?       ?      0.000000       2.537976  
1 1 1 -9  -19 8  o 43.369  2.3946 18217.34   1997.78   18217.34   1997.78   0.0000     0.0000    43.369  2.3946 ?       ?      0.000000       2.394562  
1 1 1 -9  -19 9  o 35.721  2.4633 12379.48   1688.88   12379.48   1688.88   0.0000     0.0000    35.721  2.4633 ?       ?      0.000000       2.463291  
1 1 1 -9  -19 10 o 23.973  2.7296 5621.49    1241.27   5621.49    1241.27   0.0000     0.0000    23.973  2.7296 ?       ?      0.000000       2.729619  
1 1 1 -9  -19 11 o 47.497  2.4582 21842.14   2247.19   21842.14   2247.19   0.0000     0.0000    47.497  2.4582 ?       ?      0.000000       2.458237  
1 1 1 -9  -19 12 o 37.077  3.2660 13376.88   2314.69   13376.88   2314.69   0.0000     0.0000    37.077  3.2660 ?       ?      0.000000       3.266043  
1 1 1 -9  -19 13 o 48.818  2.4422 23069.46   2295.14   27750.94   3190.92   18051.32   3303.66   53.519  3.1005 43.050  4.0202 10.46983       5.076943  
1 1 1 -9  -19 14 o 30.502  2.4012 9039.38    1403.06   13224.06   1985.50   4865.43    1982.95   36.900  2.8073 22.021  4.7987 14.87954       5.559554  
1 1 1 -9  -19 15 o 29.922  2.3762 8699.74    1361.82   11122.50   1931.78   6306.27    1920.07   33.807  2.9896 25.235  4.0789 8.572086       5.057222  
1 1 1 -9  -19 16 o 19.261  2.3816 3637.11    867.038   4022.55    1204.04   3221.95    1249.58   20.163  3.1988 17.934  3.7296 2.228758       4.913520  
1 1 1 -9  -19 17 o 34.974  2.2811 11861.38   1532.30   12734.57   2117.31   10901.12   2220.37   36.187  3.0584 33.418  3.4920 2.768719       4.641913  
1 1 1 -9  -19 18 o 32.830  2.2798 10457.30   1436.44   11914.57   1993.00   8881.92    2072.19   35.001  2.9767 30.110  3.6372 4.890579       4.700028  
1 1 1 -9  -19 19 o 17.998  2.4743 3186.70    837.281   3364.71    1170.78   3000.36    1197.87   18.371  3.4260 17.298  3.6979 1.073429       5.041020  
1 1 1 -9  -19 20 o 12.669  2.7783 1610.81    661.021   1408.44    936.746   1811.52    932.914   12.070  3.6828 13.456  3.5422 -1.386054      5.109839  
1 1 1 -9  -19 21 o 46.298  2.3782 20751.98   2119.25   21055.72   2938.32   20422.68   3059.49   46.581  3.2875 45.857  3.4807 0.7233658      4.787761  
1 1 1 -9  -19 22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -19 23 o 39.926  3.6447 15521.14   2779.30   0.0000     0.0000    15521.14   2779.30   ?       ?      39.926  3.6447 0.000000       3.644657  
1 1 1 -9  -19 24 o 7.4691  3.2442 -155.9101  869.834   -262.7809  1363.58   -82.5846   1129.48   9.3216  4.0553 8.7332  3.7443 0.5883207      5.519492  
1 1 1 -9  -19 25 o 18.829  3.1385 3515.80    1101.11   2483.75    1505.23   4703.81    1614.96   15.893  4.6257 21.729  3.9958 -5.835375      6.112573  
1 1 1 -9  -19 26 o 9.2538  3.6051 496.610    927.810   -144.4612  1173.90   1563.61    1514.46   8.7955  3.7946 13.525  4.7186 -4.729039      6.055059  
1 1 1 -9  -19 27 o 9.3383  3.4743 636.502    837.082   1182.79    1175.86   75.177     1191.93   11.831  4.1556 9.2795  3.9068 2.551815       5.703704  
1 1 1 -9  -18 1  o 55.688  3.4305 30058.09   3671.45   30058.09   3671.45   0.0000     0.0000    55.688  3.4305 ?       ?      0.000000       3.430541  
1 1 1 -9  -18 2  o 17.196  2.5514 2917.56    821.648   2917.56    821.648   0.0000     0.0000    17.196  2.5514 ?       ?      0.000000       2.551430  
1 1 1 -9  -18 3  o 25.883  3.5019 6587.06    1705.60   6587.06    1705.60   0.0000     0.0000    25.883  3.5019 ?       ?      0.000000       3.501901  
1 1 1 -9  -18 4  o 24.469  3.5016 5899.02    1607.57   5899.02    1607.57   0.0000     0.0000    24.469  3.5016 ?       ?      0.000000       3.501633  
1 1 1 -9  -18 5  o 34.317  2.3748 11426.00   1564.18   11426.00   1564.18   0.0000     0.0000    34.317  2.3748 ?       ?      0.000000       2.374835  
1 1 1 -9  -18 6  o 60.185  2.5636 35039.39   2972.78   35039.39   2972.78   0.0000     0.0000    60.185  2.5636 ?       ?      0.000000       2.563563  
1 1 1 -9  -18 7  o 15.182  3.0902 2307.14    875.207   2307.14    875.207   0.0000     0.0000    15.182  3.0902 ?       ?      0.000000       3.090171  
1 1 1 -9  -18 8  o 50.411  2.4665 24597.21   2393.98   24597.21   2393.98   0.0000     0.0000    50.411  2.4665 ?       ?      0.000000       2.466540  
1 1 1 -9  -18 9  o 58.347  2.5504 32935.09   2866.79   32935.09   2866.79   0.0000     0.0000    58.347  2.5504 ?       ?      0.000000       2.550360  
1 1 1 -9  -18 10 o 57.326  2.5575 31795.06   2824.21   31795.06   2824.21   0.0000     0.0000    57.326  2.5575 ?       ?      0.000000       2.557486  
1 1 1 -9  -18 11 o 54.570  2.5187 28815.82   2647.20   28815.82   2647.20   0.0000     0.0000    54.570  2.5187 ?       ?      0.000000       2.518698  
1 1 1 -9  -18 12 o 78.857  2.9170 60127.69   4434.65   82376.80   6195.73   36755.20   6350.22   92.298  3.4822 61.459  5.4052 30.83919       6.429781  
1 1 1 -9  -18 13 o 31.337  2.1488 9526.80    1292.53   12767.89   1712.99   5242.12    1969.56   36.280  2.4594 22.890  4.6150 13.38975       5.229445  
1 1 1 -9  -18 14 o 54.824  2.5607 29086.37   2703.72   38741.50   3792.10   19103.19   3855.98   63.265  3.1133 44.242  4.5791 19.02247       5.537246  
1 1 1 -9  -18 15 o 26.332  2.5219 6756.67    1266.78   9193.63    1881.18   4734.74    1713.52   30.688  3.2222 21.772  4.2278 8.915461       5.315702  
1 1 1 -9  -18 16 o 13.924  3.1088 1946.53    814.786   2942.10    1368.54   1399.86    1014.11   17.115  4.1776 12.156  3.8518 4.959216       5.682330  
1 1 1 -9  -18 17 o 23.737  2.5960 5505.58    1170.65   7776.97    1779.73   3773.41    1554.19   28.183  3.3344 19.390  4.2665 8.793005       5.414901  
1 1 1 -9  -18 18 o 34.582  2.3602 11601.54   1566.78   13792.62   2229.64   9464.20    2202.13   37.667  3.0923 31.083  3.7439 6.584812       4.855796  
1 1 1 -9  -18 19 o 8.9830  3.2901 619.373    745.613   619.373    745.613   0.0000     0.0000    8.9830  3.2901 ?       ?      0.000000       3.290099  
1 1 1 -9  -18 20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -18 21 o 38.802  3.6386 14665.75   2694.76   0.0000     0.0000    14665.75   2694.76   ?       ?      38.802  3.6386 0.000000       3.638619  
1 1 1 -9  -18 22 o 15.622  3.4665 2449.89    1018.48   2596.96    1409.69   2289.28    1473.11   16.143  4.4015 15.337  4.6054 0.8061180      6.370530  
1 1 1 -9  -18 23 o 29.172  2.3824 8272.26    1330.52   9678.68    1727.12   6219.10    2086.78   31.530  2.8678 24.999  4.4873 6.530771       5.325418  
1 1 1 -9  -18 24 o 5.4035  2.5637 -897.5822  720.347   -1476.6840 1012.13   -303.1467  1025.44   6.1571  2.9534 7.8886  3.4720 -1.731515      4.558164  
1 1 1 -9  -18 25 o 25.224  2.5642 6207.24    1231.76   4852.44    1787.24   7432.98    1699.98   22.032  4.3549 27.553  3.2578 -5.520685      5.438550  
1 1 1 -9  -18 26 o 29.211  2.5801 8303.36    1440.52   7242.03    1995.18   9459.07    2082.00   27.105  3.9257 31.099  3.5289 -3.993643      5.278649  
1 1 1 -9  -18 27 o 34.185  2.5090 11344.98   1644.89   9762.98    2277.90   13068.75   2377.78   31.568  3.8136 36.631  3.3999 -5.063484      5.109151  
1 1 1 -9  -18 28 o 7.5474  3.2450 -81.4949   852.870   -29.2570   1378.24   -113.9114  1085.71   9.7711  4.1612 8.4961  3.6572 1.275045       5.539903  
1 1 1 -9  -17 1  o 28.671  2.2090 7984.66    1213.67   7984.66    1213.67   0.0000     0.0000    28.671  2.2090 ?       ?      0.000000       2.208957  
1 1 1 -9  -17 2  o 26.098  2.2997 6627.99    1147.25   6627.99    1147.25   0.0000     0.0000    26.098  2.2997 ?       ?      0.000000       2.299732  
1 1 1 -9  -17 3  o 14.923  3.8446 2231.74    1114.80   2231.74    1114.80   0.0000     0.0000    14.923  3.8446 ?       ?      0.000000       3.844558  
1 1 1 -9  -17 4  o 33.937  3.0973 11213.72   2007.59   11213.72   2007.59   0.0000     0.0000    33.937  3.0973 ?       ?      0.000000       3.097271  
1 1 1 -9  -17 5  o 6.8302  2.5710 325.641    461.150   325.641    461.150   0.0000     0.0000    6.8302  2.5710 ?       ?      0.000000       2.571010  
1 1 1 -9  -17 6  o 39.915  2.3347 15436.96   1791.85   15436.96   1791.85   0.0000     0.0000    39.915  2.3347 ?       ?      0.000000       2.334705  
1 1 1 -9  -17 7  o 72.437  2.7096 50736.76   3783.83   50736.76   3783.83   0.0000     0.0000    72.437  2.7096 ?       ?      0.000000       2.709632  
1 1 1 -9  -17 8  o 85.745  2.9196 71074.89   4827.58   71074.89   4827.58   0.0000     0.0000    85.745  2.9196 ?       ?      0.000000       2.919624  
1 1 1 -9  -17 9  o 66.373  2.6187 42605.00   3350.07   42605.00   3350.07   0.0000     0.0000    66.373  2.6187 ?       ?      0.000000       2.618694  
1 1 1 -9  -17 10 o 26.979  2.5484 7090.84    1312.04   7090.84    1312.04   0.0000     0.0000    26.979  2.5484 ?       ?      0.000000       2.548436  
1 1 1 -9  -17 11 o 24.252  3.2161 5779.01    1469.21   5779.01    1469.21   0.0000     0.0000    24.252  3.2161 ?       ?      0.000000       3.216126  
1 1 1 -9  -17 12 o 91.323  3.0981 80623.20   5455.94   96210.87   7616.50   64194.76   7819.21   99.740  3.9621 81.383  4.9992 18.35741       6.378879  
1 1 1 -9  -17 13 o 21.776  2.5211 4640.29    1040.67   6478.49    1520.81   3021.58    1427.13   25.713  3.1268 17.347  4.2853 8.365473       5.304796  
1 1 1 -9  -17 14 o 24.930  2.5217 6062.64    1197.40   7178.81    1801.74   5179.70    1602.49   27.037  3.5353 22.861  3.7603 4.175377       5.161222  
1 1 1 -9  -17 15 o 14.707  3.1256 2168.43    860.342   3792.63    1419.65   1225.66    1081.59   19.471  3.9112 11.746  3.9920 7.724951       5.588717  
1 1 1 -9  -17 16 o 14.331  3.1827 2061.72    857.906   3915.72    1426.84   1011.95    1073.66   19.797  3.8709 11.112  3.9644 8.684341       5.540785  
1 1 1 -9  -17 17 o 32.429  3.5520 10276.47   2188.17   10276.47   2188.17   0.0000     0.0000    32.429  3.5520 ?       ?      0.000000       3.552007  
1 1 1 -9  -17 18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -17 19 o 61.577  3.7041 36746.19   4384.56   0.0000     0.0000    36746.19   4384.56   ?       ?      61.577  3.7041 0.000000       3.704139  
1 1 1 -9  -17 20 o 33.006  1.8371 10551.89   1166.39   10675.84   2022.45   10490.12   1427.75   33.096  3.2043 32.883  2.2621 0.2134399      3.922330  
1 1 1 -9  -17 21 o 10.350  3.7131 867.087    943.240   508.200    1424.33   1147.42    1258.84   10.937  4.4004 11.931  4.2885 -0.9938517     6.144465  
1 1 1 -9  -17 22 o 29.527  2.3827 8473.20    1347.13   8910.17    1742.22   7823.49    2124.39   30.226  3.0253 28.181  4.0170 2.044670       5.028771  
1 1 1 -9  -17 23 o 23.093  2.8387 5227.13    1239.37   4405.79    1712.36   6130.76    1796.11   20.971  4.3701 24.905  3.8592 -3.933882      5.830201  
1 1 1 -9  -17 24 o 17.075  3.2998 2911.47    1048.73   3469.70    1475.18   2341.05    1491.21   18.587  4.2079 15.495  4.6292 3.092567       6.255855  
1 1 1 -9  -17 25 o 13.408  3.5854 1795.93    946.388   570.655    1340.42   3013.83    1336.38   10.804  4.2950 17.320  4.0655 -6.515823      5.913948  
1 1 1 -9  -17 26 o 47.821  2.5128 22143.15   2312.47   22585.59   3210.47   21666.10   3333.66   48.239  3.4694 47.225  3.6844 1.013603       5.060781  
1 1 1 -9  -17 27 o 33.937  2.5130 11182.10   1635.33   10588.26   2264.10   11829.82   2364.58   32.915  3.6215 34.819  3.5668 -1.904045      5.083067  
1 1 1 -9  -17 28 o 24.742  2.5701 5974.68    1210.16   6141.21    1776.77   5830.58    1652.78   24.933  3.8108 24.306  3.6324 0.6273842      5.264605  
1 1 1 -9  -17 29 o 15.579  4.3376 2410.59    1352.99   0.0000     0.0000    2410.59    1352.99   ?       ?      15.579  4.3376 0.000000       4.337627  
1 1 1 -9  -16 1  o 13.483  2.4533 1810.19    615.263   1810.19    615.263   0.0000     0.0000    13.483  2.4533 ?       ?      0.000000       2.453295  
1 1 1 -9  -16 2  o 53.133  2.4244 27316.47   2481.12   27316.47   2481.12   0.0000     0.0000    53.133  2.4244 ?       ?      0.000000       2.424391  
1 1 1 -9  -16 3  o 45.083  3.4672 19742.21   2995.55   19742.21   2995.55   0.0000     0.0000    45.083  3.4672 ?       ?      0.000000       3.467174  
1 1 1 -9  -16 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -16 5  o 12.200  2.8302 1495.26    653.894   1495.26    653.894   0.0000     0.0000    12.200  2.8302 ?       ?      0.000000       2.830239  
1 1 1 -9  -16 6  o 14.770  2.7426 2174.43    753.490   2174.43    753.490   0.0000     0.0000    14.770  2.7426 ?       ?      0.000000       2.742551  
1 1 1 -9  -16 7  o 113.701 3.4626 124947.70  7594.28   124947.70  7594.28   0.0000     0.0000    113.701 3.4626 ?       ?      0.000000       3.462583  
1 1 1 -9  -16 8  o 42.022  2.3653 17105.47   1911.79   17105.47   1911.79   0.0000     0.0000    42.022  2.3653 ?       ?      0.000000       2.365297  
1 1 1 -9  -16 9  o 102.211 3.2215 100978.00  6351.06   100978.00  6351.06   0.0000     0.0000    102.211 3.2215 ?       ?      0.000000       3.221523  
1 1 1 -9  -16 10 o 111.815 3.4067 120837.00  7347.71   120837.00  7347.71   0.0000     0.0000    111.815 3.4067 ?       ?      0.000000       3.406673  
1 1 1 -9  -16 11 o 7.7601  2.7059 515.247    498.004   1350.92    730.719   -209.5687  680.526   11.641  3.1669 6.4078  2.8240 5.233649       4.243108  
1 1 1 -9  -16 12 o 35.330  2.2947 12103.90   1557.21   12867.32   2151.68   11264.27   2256.51   36.373  3.0924 33.976  3.4885 2.396919       4.661845  
1 1 1 -9  -16 13 o 29.258  2.2940 8316.71    1285.82   9814.27    1782.09   6690.44    1857.08   31.745  2.9403 26.048  3.8038 5.696468       4.807731  
1 1 1 -9  -16 14 o 18.575  2.4375 3388.98    853.333   3971.59    1198.79   2790.53    1214.97   20.031  3.2071 16.667  3.8519 3.363724       5.012282  
1 1 1 -9  -16 15 o 43.993  1.9240 18723.89   1630.69   19601.60   1992.15   16941.54   2838.85   44.997  2.3001 41.736  3.5560 3.261017       4.235047  
1 1 1 -9  -16 16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -16 17 o 30.475  3.3583 9076.71    1943.75   0.0000     0.0000    9076.71    1943.75   ?       ?      30.475  3.3583 0.000000       3.358299  
1 1 1 -9  -16 18 o 14.968  2.7096 2230.43    754.418   2814.65    1051.10   1609.70    1083.45   16.775  3.3618 12.920  3.9643 3.854815       5.197770  
1 1 1 -9  -16 19 o 14.864  2.7101 2200.22    749.278   1982.89    1043.89   2431.19    1076.13   14.089  3.7648 15.556  3.6460 -1.467493      5.240904  
1 1 1 -9  -16 20 o 6.8126  2.7305 206.963    546.230   507.545    856.108   0.5819     709.385   9.0269  3.4776 7.0485  2.9929 1.978449       4.588166  
1 1 1 -9  -16 21 o 35.580  2.4238 12280.41   1655.50   13657.89   2383.27   10995.99   2301.35   37.461  3.3289 33.552  3.6083 3.909245       4.909326  
1 1 1 -9  -16 22 o 39.289  2.4872 14965.18   1877.51   14085.36   2589.65   15940.08   2725.99   38.026  3.5681 40.477  3.5223 -2.450905      5.013774  
1 1 1 -9  -16 23 o 31.889  2.4487 9877.00    1496.48   8438.44    2135.14   11266.00   2098.03   29.308  3.8665 34.004  3.2337 -4.695518      5.040527  
1 1 1 -9  -16 24 o 25.400  2.7052 6300.43    1306.58   6128.07    1820.60   6483.49    1876.23   24.891  3.9167 25.618  3.9165 -0.7275200     5.538925  
1 1 1 -9  -16 25 o 36.597  2.5115 12993.66   1764.28   15093.28   2452.05   10739.97   2540.43   39.402  3.2513 33.103  4.0587 6.299252       5.200399  
1 1 1 -9  -16 26 o 18.641  2.9663 3438.82    1032.12   5012.44    1581.70   2271.87    1362.08   22.478  3.7775 15.188  4.3944 7.290114       5.794823  
1 1 1 -9  -16 27 o 51.575  2.2324 25732.85   2218.25   25510.61   3486.52   25884.00   2875.27   51.277  3.5425 51.694  2.8917 -0.4161987     4.572876  
1 1 1 -9  -16 28 o 7.7588  3.2711 44.598     837.392   135.153    1090.95   -85.2708   1306.47   9.0149  3.7626 9.4107  4.0307 -0.3958216     5.513950  
1 1 1 -9  -16 29 o 24.326  2.4612 5772.46    1140.34   5576.02    1742.33   5919.66    1508.24   23.714  3.9429 24.545  3.2626 -0.8306904     5.117745  
1 1 1 -9  -16 30 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -15 1  o 19.423  3.1991 3739.22    1158.25   3739.22    1158.25   0.0000     0.0000    19.423  3.1991 ?       ?      0.000000       3.199073  
1 1 1 -9  -15 2  o 92.077  3.0427 81955.91   5403.19   81955.91   5403.19   0.0000     0.0000    92.077  3.0427 ?       ?      0.000000       3.042734  
1 1 1 -9  -15 3  o 81.641  4.1419 64526.19   6509.02   64526.19   6509.02   0.0000     0.0000    81.641  4.1419 ?       ?      0.000000       4.141876  
1 1 1 -9  -15 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -15 5  o 63.128  2.5984 38545.69   3161.03   38545.69   3161.03   0.0000     0.0000    63.128  2.5984 ?       ?      0.000000       2.598413  
1 1 1 -9  -15 6  o 47.160  2.4034 21531.41   2181.70   21531.41   2181.70   0.0000     0.0000    47.160  2.4034 ?       ?      0.000000       2.403402  
1 1 1 -9  -15 7  o 102.041 3.2471 100644.90  6390.66   100644.90  6390.66   0.0000     0.0000    102.041 3.2471 ?       ?      0.000000       3.247081  
1 1 1 -9  -15 8  o 98.066  3.1694 92957.97   5994.50   92957.97   5994.50   0.0000     0.0000    98.066  3.1694 ?       ?      0.000000       3.169399  
1 1 1 -9  -15 9  o 61.752  2.6018 36887.11   3095.84   36887.11   3095.84   0.0000     0.0000    61.752  2.6018 ?       ?      0.000000       2.601781  
1 1 1 -9  -15 10 o 160.075 4.4537 247619.41  13754.67  247619.41  13754.67  0.0000     0.0000    160.075 4.4537 ?       ?      0.000000       4.453673  
1 1 1 -9  -15 11 o 20.606  2.4463 4157.90    954.531   4118.75    1383.53   4193.45    1318.63   20.344  3.6559 20.562  3.4423 -0.2180195     5.021475  
1 1 1 -9  -15 12 o 69.268  2.7310 46402.31   3646.12   60578.81   5077.57   31310.03   5239.00   79.136  3.3298 56.738  4.8271 22.39818       5.864142  
1 1 1 -9  -15 13 o 23.967  2.3312 5599.13    1065.37   5941.04    1485.51   5237.04    1528.74   24.597  3.2032 23.020  3.5530 1.577446       4.783782  
1 1 1 -9  -15 14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -15 15 o 24.881  3.4297 6090.96    1604.21   0.0000     0.0000    6090.96    1604.21   ?       ?      24.881  3.4297 0.000000       3.429694  
1 1 1 -9  -15 16 o 37.309  1.8662 13474.25   1340.34   13447.48   1616.72   13533.08   2397.02   37.250  2.2580 37.285  3.3651 -0.3540802E-01 4.052485  
1 1 1 -9  -15 17 o 70.393  2.6950 47918.21   3656.88   49019.20   5091.07   46744.70   5256.08   71.153  3.7179 69.466  3.9341 1.686874       5.412908  
1 1 1 -9  -15 18 o 56.573  2.5037 30964.79   2728.65   33360.13   3789.55   28385.71   3932.20   58.682  3.3579 54.086  3.7886 4.595604       5.062489  
1 1 1 -9  -15 19 o 40.169  2.3378 15633.08   1805.71   16872.25   2503.38   14289.11   2607.10   41.683  3.1327 38.303  3.5655 3.380768       4.746204  
1 1 1 -9  -15 20 o 62.310  2.5799 37553.98   3097.73   41040.04   4304.81   33810.23   4461.07   65.103  3.4361 59.042  3.9349 6.060738       5.223997  
1 1 1 -9  -15 21 o 14.944  2.7207 2223.90    756.278   1088.58    1056.11   3418.86    1083.50   11.289  3.9402 18.562  3.1340 -7.273332      5.034622  
1 1 1 -9  -15 22 o 26.678  2.5103 6932.98    1278.09   7270.20    1896.59   6652.45    1729.87   27.188  3.7087 26.009  3.5354 1.179132       5.123785  
1 1 1 -9  -15 23 o 20.314  3.0035 4070.94    1142.83   3914.07    1601.46   4233.72    1631.36   19.750  4.3193 20.560  4.2491 -0.8106403     6.059016  
1 1 1 -9  -15 24 o 67.848  2.7036 44520.56   3535.44   45477.57   4911.53   43491.47   5093.14   68.526  3.7253 66.996  3.9541 1.530678       5.432568  
1 1 1 -9  -15 25 o 33.488  2.4448 10886.75   1570.25   11390.14   2259.96   10416.90   2183.35   34.169  3.4730 32.656  3.5174 1.512905       4.943097  
1 1 1 -9  -15 26 f 36.889  2.1627 13185.03   1533.94   14734.48   2489.88   12237.21   1947.39   38.920  3.3451 35.484  2.8662 3.435970       4.405071  
1 1 1 -9  -15 27 o 36.682  2.4961 13052.88   1757.72   13837.62   2459.10   12233.12   2513.36   37.701  3.4144 35.397  3.7328 2.304283       5.058897  
1 1 1 -9  -15 28 f 19.795  2.9712 3867.94    1100.80   3426.07    1559.03   4307.25    1554.52   18.467  4.4286 20.767  4.0213 -2.300146      5.981967  
1 1 1 -9  -15 29 o 14.110  3.4549 1999.36    933.759   1312.62    1325.58   2675.76    1315.55   12.509  4.4107 16.335  4.1597 -3.826059      6.062780  
1 1 1 -9  -15 30 o 46.517  2.7944 20969.78   2498.79   0.0000     0.0000    20969.78   2498.79   ?       ?      46.517  2.7944 0.000000       2.794420  
1 1 1 -9  -14 1  o 40.467  2.2989 15863.45   1789.18   15863.45   1789.18   0.0000     0.0000    40.467  2.2989 ?       ?      0.000000       2.298876  
1 1 1 -9  -14 2  o 49.324  2.3946 23547.44   2274.21   23547.44   2274.21   0.0000     0.0000    49.324  2.3946 ?       ?      0.000000       2.394634  
1 1 1 -9  -14 3  o 52.241  3.5603 26474.61   3570.43   26474.61   3570.43   0.0000     0.0000    52.241  3.5603 ?       ?      0.000000       3.560289  
1 1 1 -9  -14 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -14 5  o 43.015  3.3255 17973.48   2741.12   17973.48   2741.12   0.0000     0.0000    43.015  3.3255 ?       ?      0.000000       3.325520  
1 1 1 -9  -14 6  o 167.407 4.6377 270819.41  14979.29  270819.41  14979.29  0.0000     0.0000    167.407 4.6377 ?       ?      0.000000       4.637744  
1 1 1 -9  -14 7  o 69.631  2.6994 46887.72   3623.11   46887.72   3623.11   0.0000     0.0000    69.631  2.6994 ?       ?      0.000000       2.699430  
1 1 1 -9  -14 8  o 118.577 3.5818 135893.00  8192.89   135893.00  8192.89   0.0000     0.0000    118.577 3.5818 ?       ?      0.000000       3.581832  
1 1 1 -9  -14 9  o 72.693  2.7459 51098.74   3848.01   51098.74   3848.01   0.0000     0.0000    72.693  2.7459 ?       ?      0.000000       2.745947  
1 1 1 -9  -14 10 o 91.614  4.3029 81223.02   7591.71   81223.02   7591.71   0.0000     0.0000    91.614  4.3029 ?       ?      0.000000       4.302927  
1 1 1 -9  -14 11 o 84.989  2.9994 69833.01   4915.16   88736.52   6874.50   50063.02   7030.29   95.791  3.7232 71.823  5.1017 23.96736       6.315803  
1 1 1 -9  -14 12 o 62.117  3.6447 37386.66   4352.98   37386.66   4352.98   0.0000     0.0000    62.117  3.6447 ?       ?      0.000000       3.644664  
1 1 1 -9  -14 13 o 129.499 5.4519 162218.50  13604.05  0.0000     0.0000    162218.50  13604.05  ?       ?      129.499 5.4519 0.000000       5.451867  
1 1 1 -9  -14 14 o 23.027  2.3254 5172.39    1019.95   5812.32    1443.68   4534.69    1441.17   24.332  3.1458 21.376  3.6201 2.956112       4.795985  
1 1 1 -9  -14 15 o 22.290  2.3942 4852.99    1014.48   4657.04    1414.61   5060.47    1455.67   21.687  3.4965 22.636  3.4378 -0.9491615     4.903459  
1 1 1 -9  -14 16 o 36.736  2.3259 13083.41   1641.63   14075.91   2278.22   12011.50   2367.59   38.052  3.1278 35.091  3.5421 2.960747       4.725401  
1 1 1 -9  -14 17 o 38.615  2.3329 14450.60   1731.60   14938.37   2399.74   13920.74   2501.11   39.202  3.1975 37.811  3.4636 1.391464       4.713873  
1 1 1 -9  -14 18 o 65.378  2.6168 41339.07   3297.31   40125.63   4587.11   42636.41   4743.01   64.356  3.7065 66.345  3.7167 -1.988846      5.248945  
1 1 1 -9  -14 19 o 49.063  2.4184 23300.24   2284.41   24929.02   3172.64   21546.66   3291.95   50.706  3.2571 47.097  3.6478 3.609112       4.890317  
1 1 1 -9  -14 20 o 41.828  2.3461 16947.09   1887.52   19297.54   2637.58   14479.88   2702.31   44.598  3.0813 38.550  3.6742 6.048660       4.795249  
1 1 1 -9  -14 21 o 81.250  2.8724 63824.52   4500.05   64894.69   6270.76   62688.21   6461.59   81.883  3.9774 80.466  4.1724 1.417305       5.764421  
1 1 1 -9  -14 22 o 71.448  2.7734 49367.09   3819.49   63526.78   5367.25   34839.26   5436.57   81.038  3.4373 59.880  4.7399 21.15840       5.855098  
1 1 1 -9  -14 23 o 20.832  2.9630 4274.74    1158.46   3020.91    1624.92   5570.77    1652.04   17.404  4.7174 23.733  3.7271 -6.328821      6.012119  
1 1 1 -9  -14 24 o 28.231  2.6360 7762.87    1420.56   9075.15    1977.79   6364.44    2041.68   30.465  3.4206 25.318  4.3312 5.147255       5.519064  
1 1 1 -9  -14 25 o 25.073  2.4660 6129.11    1178.64   7214.26    1839.44   5373.26    1535.19   27.095  3.6046 23.329  3.5167 3.766582       5.035925  
1 1 1 -9  -14 26 f 13.189  3.5685 1735.21    930.787   2007.49    1348.03   1487.11    1286.77   14.425  4.4211 12.891  4.3544 1.534212       6.205432  
1 1 1 -9  -14 27 o 27.800  2.6024 7528.15    1380.92   7357.46    1942.15   7702.67    1963.86   27.345  3.7786 27.998  3.7244 -0.6528988     5.305568  
1 1 1 -9  -14 28 o 23.040  2.6741 5194.91    1167.80   5485.41    1599.13   4862.96    1709.40   23.560  3.6311 22.080  4.1614 1.479832       5.522844  
1 1 1 -9  -14 29 o 14.891  3.4585 2227.67    975.496   2467.10    1410.02   2007.88    1350.99   15.777  4.4410 14.429  4.4266 1.347481       6.270360  
1 1 1 -9  -14 30 o 20.725  2.6412 4214.66    1033.11   3680.69    1474.31   4729.83    1448.11   19.158  4.1082 21.852  3.5535 -2.693851      5.431804  
1 1 1 -9  -14 31 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -13 1  o 41.007  2.3214 16289.29   1830.88   16289.29   1830.88   0.0000     0.0000    41.007  2.3214 ?       ?      0.000000       2.321411  
1 1 1 -9  -13 2  o 105.872 3.3276 108341.40  6795.25   108341.40  6795.25   0.0000     0.0000    105.872 3.3276 ?       ?      0.000000       3.327608  
1 1 1 -9  -13 3  o 101.481 3.2691 99545.37   6398.43   99545.37   6398.43   0.0000     0.0000    101.481 3.2691 ?       ?      0.000000       3.269078  
1 1 1 -9  -13 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -13 5  o 32.022  3.3626 10010.67   2048.51   10010.67   2048.51   0.0000     0.0000    32.022  3.3626 ?       ?      0.000000       3.362615  
1 1 1 -9  -13 6  o 50.948  2.4764 25123.88   2429.27   25123.88   2429.27   0.0000     0.0000    50.948  2.4764 ?       ?      0.000000       2.476379  
1 1 1 -9  -13 7  o 188.472 5.1071 343250.50  18571.55  343250.50  18571.55  0.0000     0.0000    188.472 5.1071 ?       ?      0.000000       5.107079  
1 1 1 -9  -13 8  o 73.697  2.7674 52518.32   3931.65   52518.32   3931.65   0.0000     0.0000    73.697  2.7674 ?       ?      0.000000       2.767376  
1 1 1 -9  -13 9  o 35.237  2.4476 12047.10   1655.25   12047.10   1655.25   0.0000     0.0000    35.237  2.4476 ?       ?      0.000000       2.447631  
1 1 1 -9  -13 10 o 36.361  3.3959 12878.15   2357.09   12878.15   2357.09   0.0000     0.0000    36.361  3.3959 ?       ?      0.000000       3.395921  
1 1 1 -9  -13 11 o 40.303  3.3932 15795.72   2616.51   0.0000     0.0000    15795.72   2616.51   ?       ?      40.303  3.3932 0.000000       3.393163  
1 1 1 -9  -13 12 o 147.465 4.2393 210154.20  12060.50  235088.80  16947.67  184571.00  17166.70  155.931 5.6372 138.105 6.4543 17.82645       8.569510  
1 1 1 -9  -13 13 o 113.827 3.5080 125229.10  7702.31   134801.80  10782.02  115252.90  11006.89  118.059 4.7387 109.126 5.2382 8.933296       7.063508  
1 1 1 -9  -13 14 o 44.968  2.3839 19580.22   2062.79   22588.75   2858.02   16308.83   2980.26   48.268  3.0821 40.920  3.8153 7.348721       4.904665  
1 1 1 -9  -13 15 o 65.647  2.6330 41680.58   3331.33   46495.10   4634.78   36534.83   4791.56   69.304  3.4740 61.377  4.0654 7.927441       5.347489  
1 1 1 -9  -13 16 o 36.628  2.3269 13007.22   1637.47   14110.17   2269.89   11810.46   2364.46   38.100  3.1121 34.790  3.5698 3.309376       4.735844  
1 1 1 -9  -13 17 o 29.734  2.3388 8589.90    1332.21   9726.79    1849.98   7365.25    1920.05   31.589  3.0712 27.366  3.7300 4.223455       4.831702  
1 1 1 -9  -13 18 o 73.967  2.6157 52896.00   3730.52   50623.44   4970.64   55827.01   5644.98   72.318  3.5701 75.938  3.8619 -3.620232      5.259254  
1 1 1 -9  -13 19 o 57.769  2.2310 32272.77   2484.33   33681.82   3166.22   30015.69   4007.29   58.995  2.7869 55.627  3.7522 3.367447       4.673933  
1 1 1 -9  -13 20 o 66.329  2.6338 42549.20   3367.10   42578.06   4685.56   42518.38   4841.90   66.302  3.6737 66.248  3.8005 0.5377960E-01  5.285807  
1 1 1 -9  -13 21 o 98.281  3.1845 93367.80   6036.22   96017.85   8437.63   90589.79   8638.93   99.622  4.3965 96.748  4.6372 2.873749       6.390060  
1 1 1 -9  -13 22 o 66.507  2.6467 42778.59   3392.68   47371.11   4715.52   37850.20   4884.91   69.954  3.5016 62.476  4.0708 7.478004       5.369648  
1 1 1 -9  -13 23 o 60.283  2.6233 35157.15   3046.78   40017.20   4234.38   29939.75   4387.29   64.285  3.4231 55.531  4.1204 8.754307       5.356806  
1 1 1 -9  -13 24 o 15.262  3.4745 2339.35    1001.02   1131.34    1415.23   3548.81    1416.08   12.271  4.5263 18.813  4.0197 -6.541190      6.053579  
1 1 1 -9  -13 25 o 35.230  2.1343 12028.49   1445.32   11318.88   2328.91   12472.99   1843.21   34.048  3.5961 35.840  2.6825 -1.792252      4.486391  
1 1 1 -9  -13 26 o 67.422  2.3489 43947.70   3053.70   40357.39   4322.74   47524.24   4314.45   64.555  3.4802 70.082  3.1962 -5.526779      4.725209  
1 1 1 -9  -13 27 o 18.393  3.1089 3357.03    1064.98   3833.59    1517.92   2895.02    1494.56   19.555  4.1480 17.012  4.4859 2.543283       6.109781  
1 1 1 -9  -13 28 o 30.606  2.5492 9107.58    1493.03   9875.03    2093.51   8313.23    2129.88   31.791  3.4660 29.083  3.8895 2.707478       5.209724  
1 1 1 -9  -13 29 o 28.935  2.2906 8135.06    1269.54   9855.76    2023.62   7018.29    1630.27   31.772  3.3483 26.767  3.2182 5.005081       4.644150  
1 1 1 -9  -13 30 o 6.5292  2.7740 -2.1652    610.030   333.360    1064.98   -166.0134  744.220   9.3502  3.7896 6.8367  2.9847 2.513491       4.823831  
1 1 1 -9  -13 31 o 15.067  4.5076 2212.42    1413.16   0.0000     0.0000    2212.42    1413.16   ?       ?      15.067  4.5076 0.000000       4.507629  
1 1 1 -9  -12 1  o 131.586 3.8611 167336.30  9801.16   167336.30  9801.16   0.0000     0.0000    131.586 3.8611 ?       ?      0.000000       3.861084  
1 1 1 -9  -12 2  o 89.353  3.0248 77182.28   5212.07   77182.28   5212.07   0.0000     0.0000    89.353  3.0248 ?       ?      0.000000       3.024801  
1 1 1 -9  -12 3  o 141.057 4.0725 192286.41  11082.35  192286.41  11082.35  0.0000     0.0000    141.057 4.0725 ?       ?      0.000000       4.072524  
1 1 1 -9  -12 4  o 101.882 4.6363 100436.70  9098.31   100436.70  9098.31   0.0000     0.0000    101.882 4.6363 ?       ?      0.000000       4.636322  
1 1 1 -9  -12 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -12 6  o 52.183  2.4836 26353.61   2495.65   26353.61   2495.65   0.0000     0.0000    52.183  2.4836 ?       ?      0.000000       2.483552  
1 1 1 -9  -12 7  o 76.069  2.8101 55950.52   4121.10   55950.52   4121.10   0.0000     0.0000    76.069  2.8101 ?       ?      0.000000       2.810115  
1 1 1 -9  -12 8  o 152.116 4.2973 223612.30  12611.58  223612.30  12611.58  0.0000     0.0000    152.116 4.2973 ?       ?      0.000000       4.297347  
1 1 1 -9  -12 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -12 10 o 73.771  2.7668 52623.87   3934.86   53913.84   5495.92   51267.23   5636.19   74.624  3.8263 72.754  4.0271 1.870461       5.555067  
1 1 1 -9  -12 11 o 73.168  2.7595 51767.35   3892.29   55234.82   5424.29   48086.83   5588.44   75.540  3.7298 70.448  4.1257 5.091988       5.561690  
1 1 1 -9  -12 12 o 102.508 3.2786 101567.70  6482.07   104373.20  9069.05   98637.67   9268.27   103.868 4.5321 100.957 4.7672 2.910614       6.577651  
1 1 1 -9  -12 13 o 95.599  3.1554 88344.50   5817.51   98388.57   8140.55   77861.07   8316.69   100.855 4.1886 89.667  4.8204 11.18797       6.386018  
1 1 1 -9  -12 14 o 71.088  2.7199 48868.53   3727.16   53527.86   5195.16   43926.88   5350.24   74.366  3.6283 67.321  4.1352 7.045349       5.501346  
1 1 1 -9  -12 15 o 50.925  2.1041 25084.83   2064.91   24263.72   2574.07   26567.08   3458.44   50.057  2.6724 52.340  3.4406 -2.283714      4.356534  
1 1 1 -9  -12 16 o 53.992  3.4406 28262.88   3568.80   28262.88   3568.80   0.0000     0.0000    53.992  3.4406 ?       ?      0.000000       3.440566  
1 1 1 -9  -12 17 o 48.290  2.0666 22557.97   1922.76   24316.13   3148.90   21512.72   2427.95   50.075  3.2741 47.125  2.6789 2.950466       4.230418  
1 1 1 -9  -12 18 o 80.012  2.7381 61889.54   4224.75   64772.13   6170.31   59345.56   5796.59   81.808  3.9169 78.302  3.8450 3.506523       5.488767  
1 1 1 -9  -12 19 o 52.937  2.4634 27118.46   2511.54   27745.46   3492.17   26446.69   3614.71   53.496  3.3978 52.210  3.6072 1.286304       4.955472  
1 1 1 -9  -12 20 o 67.558  2.4679 44129.97   3214.46   43441.40   4213.91   45088.30   4971.27   66.994  3.2669 68.228  3.7878 -1.234123      5.001945  
1 1 1 -9  -12 21 o 78.961  2.8383 60282.41   4321.12   62468.44   6024.58   57966.33   6201.21   80.338  3.8947 77.368  4.1657 2.970299       5.702799  
1 1 1 -9  -12 22 o 65.001  2.6307 40864.38   3295.52   47334.43   4582.06   33931.08   4743.26   69.932  3.4030 59.131  4.1806 10.80073       5.390539  
1 1 1 -9  -12 23 o 55.532  2.4955 29838.03   2669.50   33174.42   3700.60   26218.18   3854.60   58.522  3.2876 51.964  3.8688 6.557972       5.076977  
1 1 1 -9  -12 24 o 55.174  2.5487 29457.01   2708.30   27899.11   3755.01   31146.09   3909.91   53.628  3.6474 56.680  3.5904 -3.052132      5.118037  
1 1 1 -9  -12 25 o 108.619 3.4918 114041.70  7315.04   107934.30  10338.92  120163.50  10351.15  105.603 5.0845 111.450 4.8207 -5.846939      7.006471  
1 1 1 -9  -12 26 f 114.045 3.5636 125711.00  7839.02   126919.40  10767.25  124348.20  11434.97  114.544 4.8787 113.359 5.2375 1.184319       7.157701  
1 1 1 -9  -12 27 o 29.462  2.2650 8431.28    1278.87   9401.66    2046.62   7809.66    1638.05   31.009  3.4774 28.275  3.0479 2.733755       4.624064  
1 1 1 -9  -12 28 o 52.056  2.2347 26214.22   2241.33   27629.62   3531.75   25259.78   2900.19   53.381  3.4443 51.061  2.9537 2.319824       4.537328  
1 1 1 -9  -12 29 o 21.176  2.8507 4408.06    1136.19   5255.54    1545.99   3412.75    1675.42   23.056  3.5888 18.447  4.6925 4.609325       5.907581  
1 1 1 -9  -12 30 o 17.459  3.2006 3036.40    1039.38   3568.97    1430.81   2441.37    1512.38   18.865  4.0486 15.785  4.6485 3.079742       6.164403  
1 1 1 -9  -12 31 f 14.304  3.4887 2054.98    954.964   2049.15    1311.93   2061.55    1392.73   14.504  4.3442 14.627  4.4958 -0.1238203     6.251712  
1 1 1 -9  -11 1  o 68.892  2.6884 45898.16   3569.84   45898.16   3569.84   0.0000     0.0000    68.892  2.6884 ?       ?      0.000000       2.688353  
1 1 1 -9  -11 2  o 92.168  3.0817 82120.12   5477.63   82120.12   5477.63   0.0000     0.0000    92.168  3.0817 ?       ?      0.000000       3.081709  
1 1 1 -9  -11 3  o 185.956 5.0592 334148.91  18151.60  334148.91  18151.60  0.0000     0.0000    185.956 5.0592 ?       ?      0.000000       5.059172  
1 1 1 -9  -11 4  o 34.922  3.4764 11893.01   2313.50   11893.01   2313.50   0.0000     0.0000    34.922  3.4764 ?       ?      0.000000       3.476446  
1 1 1 -9  -11 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -11 6  o 68.895  3.8016 45971.64   5038.45   45971.64   5038.45   0.0000     0.0000    68.895  3.8016 ?       ?      0.000000       3.801622  
1 1 1 -9  -11 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -11 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -11 9  o 89.656  3.0239 77706.15   5228.17   77706.15   5228.17   0.0000     0.0000    89.656  3.0239 ?       ?      0.000000       3.023855  
1 1 1 -9  -11 10 o 75.776  2.8169 55521.33   4115.02   67047.39   5754.81   43461.93   5886.45   83.251  3.5878 66.933  4.5815 16.31785       5.819203  
1 1 1 -9  -11 11 o 89.499  2.9745 77430.73   5134.04   67561.02   7057.82   88522.38   7481.98   83.531  4.3906 95.661  4.0592 -12.12997      5.979464  
1 1 1 -9  -11 12 o 108.821 3.4121 114459.00  7161.91   123028.00  10038.40  105575.40  10221.02  112.782 4.6187 104.440 5.0828 8.341385       6.867816  
1 1 1 -9  -11 13 o 73.702  2.7672 52525.27   3931.73   56774.17   5484.94   48034.55   5638.86   76.589  3.7194 70.407  4.1657 6.181190       5.584568  
1 1 1 -9  -11 14 o 43.981  1.9502 18714.36   1652.31   18881.42   2016.76   18373.28   2881.67   44.156  2.3737 43.483  3.4601 0.6727638      4.196040  
1 1 1 -9  -11 15 o 159.468 4.6972 245767.91  14450.18  257687.09  19252.15  230389.41  21868.18  163.246 6.1175 154.290 7.3604 8.955704       9.570749  
1 1 1 -9  -11 16 o 69.752  2.6933 47050.06   3621.26   49383.92   5047.42   44574.52   5198.38   71.420  3.6718 67.826  3.9862 3.594215       5.419616  
1 1 1 -9  -11 17 o 98.471  3.1831 93727.52   6045.28   87203.02   8482.77   100460.90  8617.45   94.918  4.6417 101.905 4.3891 -6.987457      6.388235  
1 1 1 -9  -11 18 o 47.715  3.3547 22092.91   3071.58   22092.91   3071.58   0.0000     0.0000    47.715  3.3547 ?       ?      0.000000       3.354698  
1 1 1 -9  -11 19 o 136.209 3.9406 179296.70  10354.89  173659.80  14540.48  185097.00  14749.80  133.988 5.6319 138.342 5.5320 -4.353439      7.894342  
1 1 1 -9  -11 20 o 29.128  1.9279 8228.65    1078.38   8013.90    1311.28   8677.37    1895.47   28.710  2.3866 29.789  3.3529 -1.079790      4.115596  
1 1 1 -9  -11 21 o 42.039  2.3500 17117.93   1900.27   15140.57   2632.44   19269.48   2745.94   39.444  3.4919 44.556  3.2128 -5.112747      4.744991  
1 1 1 -9  -11 22 o 18.703  2.5803 3441.63    907.159   4339.04    1264.01   2488.43    1302.70   20.955  3.2269 15.780  4.2007 5.174994       5.297101  
1 1 1 -9  -11 23 o 27.451  2.3407 7329.52    1229.07   7720.40    1701.68   6903.22    1777.11   28.095  3.1928 26.500  3.5626 1.595196       4.783976  
1 1 1 -9  -11 24 o 53.583  2.2610 27773.16   2334.45   31444.39   3042.38   22517.04   3640.32   56.998  2.7722 48.128  3.9514 8.869968       4.826884  
1 1 1 -9  -11 25 o 44.851  2.4865 19483.54   2145.29   18078.46   2976.47   21002.54   3094.78   43.119  3.6075 46.508  3.4707 -3.389507      5.005918  
1 1 1 -9  -11 26 o 70.639  2.7283 48254.75   3714.93   45137.68   5157.13   51616.74   5355.92   68.258  3.9288 73.014  3.8116 -4.756035      5.473947  
1 1 1 -9  -11 27 o 54.510  2.3115 28742.52   2427.75   27938.81   3113.99   29988.12   3876.66   53.706  3.0145 55.610  3.6296 -1.904064      4.718157  
1 1 1 -9  -11 28 o 54.245  2.5447 28475.14   2658.34   28808.44   3676.89   28110.13   3847.86   54.508  3.5116 53.826  3.7246 0.6817780      5.119007  
1 1 1 -9  -11 29 o 41.412  2.4837 16619.11   1977.22   17360.53   2733.81   15805.90   2863.09   42.267  3.3773 40.287  3.7220 1.979908       5.025859  
1 1 1 -9  -11 30 o 26.315  2.6566 6754.68    1331.60   7193.46    1841.19   6273.47    1928.17   27.054  3.6143 25.164  4.1094 1.890852       5.472701  
1 1 1 -9  -11 31 o 23.281  2.5744 5297.75    1138.17   5648.68    1488.14   4803.15    1766.69   23.961  3.3038 21.921  4.3269 2.040030       5.444044  
1 1 1 -9  -10 1  o 65.931  2.6512 42042.23   3368.78   42042.23   3368.78   0.0000     0.0000    65.931  2.6512 ?       ?      0.000000       2.651166  
1 1 1 -9  -10 2  o 118.318 3.5991 135302.00  8214.25   135302.00  8214.25   0.0000     0.0000    118.318 3.5991 ?       ?      0.000000       3.599083  
1 1 1 -9  -10 3  o 209.190 5.5996 422855.59  22601.58  422855.59  22601.58  0.0000     0.0000    209.190 5.5996 ?       ?      0.000000       5.599629  
1 1 1 -9  -10 4  o 274.570 7.1261 728449.62  37754.57  728449.62  37754.57  0.0000     0.0000    274.570 7.1261 ?       ?      0.000000       7.126123  
1 1 1 -9  -10 5  o 56.120  3.5744 30534.21   3853.77   30534.21   3853.77   0.0000     0.0000    56.120  3.5744 ?       ?      0.000000       3.574416  
1 1 1 -9  -10 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -10 7  o 126.671 3.7593 155073.70  9186.14   155073.70  9186.14   0.0000     0.0000    126.671 3.7593 ?       ?      0.000000       3.759293  
1 1 1 -9  -10 8  o 54.860  2.4705 29120.43   2610.75   29120.43   2610.75   0.0000     0.0000    54.860  2.4705 ?       ?      0.000000       2.470543  
1 1 1 -9  -10 9  o 122.929 3.6748 146048.80  8714.27   146048.80  8714.27   0.0000     0.0000    122.929 3.6748 ?       ?      0.000000       3.674803  
1 1 1 -9  -10 10 o 24.672  2.3563 5931.30    1109.08   8363.65    1551.60   3390.15    1585.93   29.299  2.7752 18.373  4.5048 10.92608       5.291039  
1 1 1 -9  -10 11 o 156.467 4.3849 236585.50  13236.90  216335.91  18627.89  257239.80  18813.08  149.540 6.4655 163.109 5.9826 -13.56825      8.808753  
1 1 1 -9  -10 12 o 39.450  2.3468 15080.75   1779.85   15505.99   2474.25   14624.74   2562.23   39.942  3.2353 38.763  3.4590 1.178600       4.736216  
1 1 1 -9  -10 13 o 103.767 3.3134 104077.50  6631.46   114692.80  9297.05   93082.85   9461.72   108.895 4.4301 98.055  5.0132 10.84067       6.690151  
1 1 1 -9  -10 14 o 45.020  2.3783 19625.63   2060.41   18267.04   2867.61   21075.54   2962.41   43.357  3.4533 46.601  3.3133 -3.243748      4.785722  
1 1 1 -9  -10 15 o 79.974  2.7402 61831.79   4225.98   65871.19   6198.13   58322.71   5776.95   82.502  3.9012 77.621  3.8660 4.880379       5.492274  
1 1 1 -9  -10 16 o 99.215  3.1960 95148.50   6115.73   91432.34   8565.71   99012.72   8734.67   97.201  4.5760 101.163 4.4820 -3.961876      6.405346  
1 1 1 -9  -10 17 o 27.924  1.8966 7564.25    1016.74   7432.34    1732.42   7633.55    1255.76   27.544  3.3240 28.019  2.3421 -0.4750252     4.066257  
1 1 1 -9  -10 18 o 78.409  2.7181 59435.73   4109.60   51719.71   5529.55   68956.63   6142.31   73.080  3.9324 84.422  3.7770 -11.34136      5.452523  
1 1 1 -9  -10 19 o 73.269  2.7358 51909.24   3864.23   50300.16   5384.83   53617.63   5548.54   72.070  3.8832 74.416  3.8742 -2.345848      5.485332  
1 1 1 -9  -10 20 o 80.692  2.7723 62946.01   4313.74   55621.87   5846.44   71698.02   6390.97   75.791  4.0086 86.083  3.8541 -10.29253      5.560825  
1 1 1 -9  -10 21 o 61.441  2.5587 36514.88   3029.43   34377.40   4209.44   38811.41   4363.23   59.554  3.6780 63.297  3.5840 -3.743366      5.135439  
1 1 1 -9  -10 22 o 104.551 3.3240 105656.90  6703.03   112161.90  9337.08   98739.24   9628.68   107.682 4.4998 101.001 4.9515 6.681633       6.690742  
1 1 1 -9  -10 23 o 46.038  1.9898 20503.94   1764.91   21744.04   2176.35   18121.76   3016.38   47.394  2.3855 43.167  3.6525 4.226791       4.362526  
1 1 1 -9  -10 24 o 59.922  2.5325 34732.96   2924.06   32318.86   4053.95   37350.91   4221.64   57.738  3.6545 62.094  3.5351 -4.356010      5.084481  
1 1 1 -9  -10 25 o 83.563  2.9182 67507.49   4702.09   60719.78   6546.01   74743.26   6758.61   79.182  4.2969 87.890  3.9923 -8.707771      5.865280  
1 1 1 -9  -10 26 o 80.741  2.8075 63025.34   4371.10   55755.09   5939.26   71616.79   6456.41   75.879  4.0679 86.033  3.8961 -10.15395      5.632719  
1 1 1 -9  -10 27 o 24.737  2.7090 5979.66    1273.02   5956.89    1764.17   6004.40    1838.80   24.543  3.8486 24.620  4.0049 -0.7762337E-01 5.554304  
1 1 1 -9  -10 28 o 97.869  3.1866 92586.27   6014.71   91598.52   8383.89   93633.81   8633.79   97.294  4.4740 98.367  4.5572 -1.073418      6.386315  
1 1 1 -9  -10 29 o 31.506  2.5341 9646.79    1528.84   9772.23    2112.63   9508.88    2215.22   31.617  3.5195 31.155  3.7576 0.4619484      5.148443  
1 1 1 -9  -10 30 o 32.589  2.2768 10304.92   1423.87   10556.67   2170.24   10114.65   1886.72   32.882  3.4698 32.219  3.0693 0.6629295      4.632524  
1 1 1 -9  -10 31 o 39.375  2.4915 15030.74   1884.86   14967.53   2582.57   15102.79   2757.17   39.220  3.4447 39.378  3.6678 -0.1580353     5.031726  
1 1 1 -9  -10 32 o 35.261  2.5135 12066.43   1700.36   12704.73   2323.13   11329.92   2495.46   36.116  3.3696 34.035  3.8649 2.080608       5.127576  
1 1 1 -9  -9  1  o 84.956  2.9623 69777.15   4852.70   69777.15   4852.70   0.0000     0.0000    84.956  2.9623 ?       ?      0.000000       2.962279  
1 1 1 -9  -9  2  o 120.275 3.6489 139813.09  8465.73   139813.09  8465.73   0.0000     0.0000    120.275 3.6489 ?       ?      0.000000       3.648910  
1 1 1 -9  -9  3  o 181.323 4.9726 317712.31  17396.29  317712.31  17396.29  0.0000     0.0000    181.323 4.9726 ?       ?      0.000000       4.972598  
1 1 1 -9  -9  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -9  5  o 111.829 4.8923 120988.00  10540.14  120988.00  10540.14  0.0000     0.0000    111.829 4.8923 ?       ?      0.000000       4.892298  
1 1 1 -9  -9  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -9  7  o 52.099  3.4705 26325.43   3471.91   26325.43   3471.91   0.0000     0.0000    52.099  3.4705 ?       ?      0.000000       3.470532  
1 1 1 -9  -9  8  o 120.402 3.6223 140107.59  8413.16   140107.59  8413.16   0.0000     0.0000    120.402 3.6223 ?       ?      0.000000       3.622337  
1 1 1 -9  -9  9  o 95.754  3.1363 88630.06   5791.81   88630.06   5791.81   0.0000     0.0000    95.754  3.1363 ?       ?      0.000000       3.136268  
1 1 1 -9  -9  10 o 57.170  2.5369 31621.85   2793.96   36653.67   3907.56   26358.48   3996.45   61.523  3.3009 52.093  4.0032 9.429310       5.188586  
1 1 1 -9  -9  11 o 149.297 4.2376 215402.91  12205.64  202130.20  17180.16  228929.59  17343.75  144.551 6.1685 153.864 5.8475 -9.313385      8.499563  
1 1 1 -9  -9  12 o 158.511 4.4613 242806.50  13643.33  255983.00  19206.55  229385.59  19383.85  162.704 6.1235 153.990 6.5329 8.713974       8.954074  
1 1 1 -9  -9  13 o 93.052  3.1046 83700.89   5571.30   88855.66   7805.08   78346.08   7955.09   95.834  4.2276 89.959  4.5942 5.875504       6.243383  
1 1 1 -9  -9  14 o 59.378  2.5501 34107.03   2917.43   36413.91   4073.25   31677.00   4180.56   61.312  3.4540 57.149  3.8096 4.162941       5.142331  
1 1 1 -9  -9  15 o 32.980  2.3235 10555.07   1470.42   12299.02   2050.81   8710.06    2109.40   35.562  3.0145 29.799  3.7481 5.762218       4.809988  
1 1 1 -9  -9  16 o 169.527 4.9700 277748.91  16253.98  279702.09  21558.74  275176.31  24741.81  170.068 6.5764 168.641 7.6166 1.427383       10.06289  
1 1 1 -9  -9  17 o 73.281  2.7395 51926.91   3870.19   50050.97   5400.77   53907.08   5548.77   71.890  3.9047 74.618  3.8637 -2.727951      5.493219  
1 1 1 -9  -9  18 o 51.582  2.1513 25736.13   2138.32   23293.32   2676.44   30047.18   3555.53   49.033  2.8386 55.684  3.3214 -6.650944      4.369113  
1 1 1 -9  -9  19 f 128.051 3.7578 158468.59  9282.73   146614.91  13026.04  170699.91  13231.91  123.100 5.4931 132.858 5.1669 -9.758522      7.541340  
1 1 1 -9  -9  20 o 95.416  3.0922 88003.70   5690.44   88961.16   8039.99   87042.67   8055.03   95.886  4.3532 94.841  4.4099 1.044312       6.196578  
1 1 1 -9  -9  21 o 73.202  2.7306 51814.98   3853.43   47919.03   5368.87   55954.29   5534.02   70.334  3.9688 76.029  3.7809 -5.695457      5.481445  
1 1 1 -9  -9  22 o 112.814 3.5618 123014.10  7750.25   126394.10  11140.97  119844.60  10788.53  114.298 5.0598 111.293 5.0326 3.005470       7.136422  
1 1 1 -9  -9  23 o 35.946  3.2410 12578.06   2225.72   12578.06   2225.72   0.0000     0.0000    35.946  3.2410 ?       ?      0.000000       3.240974  
1 1 1 -9  -9  24 o 81.258  2.8561 63835.90   4474.94   60284.04   6240.77   67594.81   6420.09   78.907  4.1096 83.572  3.9894 -4.665787      5.727439  
1 1 1 -9  -9  25 o 91.929  3.0793 81694.47   5459.08   86235.98   7640.22   76957.41   7802.98   94.409  4.2010 89.158  4.5468 5.251099       6.190443  
1 1 1 -9  -9  26 o 37.019  2.4686 13291.88   1754.79   11268.60   2426.96   15508.38   2540.21   33.953  3.7644 39.938  3.3236 -5.984520      5.021667  
1 1 1 -9  -9  27 o 66.309  2.5083 42517.26   3206.21   40178.70   4214.77   45729.24   4939.53   64.416  3.4001 68.716  3.7363 -4.299690      5.051755  
1 1 1 -9  -9  28 o 28.202  2.4126 7736.04    1301.40   7930.36    1935.07   7575.57    1758.49   28.431  3.6053 27.810  3.3411 0.6208725      4.915401  
1 1 1 -9  -9  29 o 35.487  2.5001 12220.21   1702.44   11219.27   2334.13   13357.92   2488.50   33.894  3.6221 37.027  3.5225 -3.132999      5.052461  
1 1 1 -9  -9  30 o 69.698  2.7284 46979.54   3665.35   46459.08   5076.95   47546.16   5297.24   69.259  3.8104 70.061  3.9309 -0.8013763     5.474573  
1 1 1 -9  -9  31 o 64.633  2.6560 40405.83   3308.13   37071.40   4572.92   44066.70   4791.54   61.842  3.8480 67.454  3.6923 -5.612125      5.332978  
1 1 1 -9  -9  32 o 49.804  2.0349 23991.56   1953.13   22546.68   2697.21   25584.45   2831.99   48.234  2.9091 51.394  2.8646 -3.160294      4.082757  
1 1 1 -9  -8  1  o 92.911  3.1240 83449.99   5597.45   83449.99   5597.45   0.0000     0.0000    92.911  3.1240 ?       ?      0.000000       3.123996  
1 1 1 -9  -8  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -8  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -8  4  o 113.518 3.4869 124547.90  7635.06   124547.90  7635.06   0.0000     0.0000    113.518 3.4869 ?       ?      0.000000       3.486858  
1 1 1 -9  -8  5  o 209.029 5.5544 422199.59  22401.96  422199.59  22401.96  0.0000     0.0000    209.029 5.5544 ?       ?      0.000000       5.554381  
1 1 1 -9  -8  6  o 68.788  3.7803 45828.36   5002.65   45828.36   5002.65   0.0000     0.0000    68.788  3.7803 ?       ?      0.000000       3.780336  
1 1 1 -9  -8  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -8  8  o 179.226 6.9489 310638.91  24006.28  310638.91  24006.28  0.0000     0.0000    179.226 6.9489 ?       ?      0.000000       6.948914  
1 1 1 -9  -8  9  o 120.020 3.6822 139224.59  8524.66   139224.59  8524.66   0.0000     0.0000    120.020 3.6822 ?       ?      0.000000       3.682201  
1 1 1 -9  -8  10 o 50.154  2.4305 24346.28   2347.09   19360.28   3267.67   29660.32   3373.45   44.613  3.8297 55.332  3.1702 -10.71898      4.971608  
1 1 1 -9  -8  11 o 41.136  2.3561 16393.55   1863.96   14558.34   2595.50   18348.06   2678.53   38.670  3.5139 43.472  3.2132 -4.802582      4.761488  
1 1 1 -9  -8  12 o 202.843 5.4599 397589.41  21368.76  407505.59  30134.64  387560.00  30306.06  205.290 7.6141 200.187 7.8543 5.103394       10.93916  
1 1 1 -9  -8  13 o 233.323 6.6251 526096.69  29822.03  548229.19  38924.51  494641.31  46403.95  238.126 8.4778 226.081 10.658 12.04506       13.61877  
1 1 1 -9  -8  14 o 25.860  2.3469 6510.40    1159.28   6904.25    1620.90   6097.97    1658.69   26.544  3.2282 24.879  3.5530 1.665201       4.800575  
1 1 1 -9  -8  15 o 109.478 3.4093 115844.80  7199.26   120022.10  10109.50  111546.60  10254.64  111.389 4.7102 107.366 4.9591 4.023453       6.839461  
1 1 1 -9  -8  16 o 93.180  3.0882 83931.53   5549.52   83651.12   7775.73   84222.65   7922.74   92.974  4.3426 93.289  4.4101 -0.3145905     6.189270  
1 1 1 -9  -8  17 o 110.691 3.4144 118424.40  7290.22   111451.50  10226.72  125629.00  10395.21  107.320 4.9476 113.965 4.7335 -6.644470      6.847223  
1 1 1 -9  -8  18 o 71.481  2.5690 49401.27   3540.63   42291.17   4685.33   58867.00   5406.05   66.077  3.6863 77.996  3.5987 -11.91936      5.151630  
1 1 1 -9  -8  19 o 34.157  3.2536 11368.12   2120.33   11368.12   2120.33   0.0000     0.0000    34.157  3.2536 ?       ?      0.000000       3.253583  
1 1 1 -9  -8  20 o 27.898  1.9341 7551.24    1035.58   7113.56    1254.27   8488.58    1835.53   27.033  2.4283 29.467  3.2810 -2.434181      4.081903  
1 1 1 -9  -8  21 o 52.619  2.1284 26779.05   2158.40   27548.88   3470.25   26293.35   2756.45   53.306  3.3885 52.110  2.7488 1.196201       4.363226  
1 1 1 -9  -8  22 o 30.117  2.3361 8810.99    1348.08   9318.16    1868.83   8260.79    1946.49   30.902  3.1767 29.034  3.5450 1.868168       4.760096  
1 1 1 -9  -8  23 o 91.036  3.0434 80114.88   5343.13   81229.99   7460.86   78940.84   7655.54   91.621  4.2280 90.310  4.4027 1.311363       6.104096  
1 1 1 -9  -8  24 o 71.518  2.7078 49459.30   3733.14   49958.10   5191.88   48925.36   5371.63   71.831  3.7557 71.073  3.9288 0.7577286      5.435201  
1 1 1 -9  -8  25 o 69.406  2.6748 46584.32   3578.47   47921.49   4969.97   45144.84   5156.63   70.352  3.6707 68.263  3.9281 2.088608       5.376311  
1 1 1 -9  -8  26 o 47.178  2.4953 21551.92   2265.42   22906.59   3124.40   20050.23   3289.56   48.590  3.3501 45.410  3.7854 3.179928       5.054941  
1 1 1 -9  -8  27 o 11.475  3.6516 1243.74    910.586   1518.04    1248.35   931.831    1331.16   12.906  4.2879 11.585  4.3666 1.320131       6.119925  
1 1 1 -9  -8  28 o 89.056  3.0271 76670.05   5198.61   76391.72   7231.75   76967.71   7478.34   88.845  4.2270 89.174  4.3557 -0.3288803     6.069517  
1 1 1 -9  -8  29 o 83.334  2.9282 67140.01   4705.26   65196.10   6538.16   69228.38   6776.74   82.065  4.1388 84.570  4.1621 -2.504852      5.869603  
1 1 1 -9  -8  30 o 30.547  2.1418 9054.27    1255.50   8298.70    1731.51   9891.91    1823.13   29.149  3.1246 31.866  2.9977 -2.716917      4.330066  
1 1 1 -9  -8  31 o 72.286  2.7600 50528.59   3845.89   55840.42   5376.77   44963.89   5503.27   75.957  3.6764 68.109  4.2044 7.847488       5.585048  
1 1 1 -9  -8  32 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -7  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -7  2  o 51.078  2.4559 25250.47   2415.50   25250.47   2415.50   0.0000     0.0000    51.078  2.4559 ?       ?      0.000000       2.455946  
1 1 1 -9  -7  3  o 112.338 3.4731 121973.20  7525.72   121973.20  7525.72   0.0000     0.0000    112.338 3.4731 ?       ?      0.000000       3.473085  
1 1 1 -9  -7  4  o 193.297 5.2070 361047.50  19419.70  361047.50  19419.70  0.0000     0.0000    193.297 5.2070 ?       ?      0.000000       5.206954  
1 1 1 -9  -7  5  f 161.777 4.4921 252911.91  14020.92  252911.91  14020.92  0.0000     0.0000    161.777 4.4921 ?       ?      0.000000       4.492106  
1 1 1 -9  -7  6  o 173.835 6.7688 292236.50  22680.20  292236.50  22680.20  0.0000     0.0000    173.835 6.7688 ?       ?      0.000000       6.768768  
1 1 1 -9  -7  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -7  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -7  9  o 78.952  2.8357 60268.25   4316.68   60268.25   4316.68   0.0000     0.0000    78.952  2.8357 ?       ?      0.000000       2.835708  
1 1 1 -9  -7  10 o 40.423  2.3398 15830.98   1818.77   15230.64   2555.14   16447.57   2589.47   39.572  3.3757 41.141  3.2865 -1.568798      4.711312  
1 1 1 -9  -7  11 f 61.541  3.6329 36697.19   4298.39   36697.19   4298.39   0.0000     0.0000    61.541  3.6329 ?       ?      0.000000       3.632883  
1 1 1 -9  -7  12 o 32.775  2.3173 10424.32   1457.30   9322.87    2025.85   11605.50   2097.89   30.880  3.4563 34.522  3.1825 -3.642262      4.698358  
1 1 1 -9  -7  13 o 82.232  2.9099 65376.45   4613.90   66270.07   6462.48   64447.37   6589.44   82.744  4.0566 81.589  4.1961 1.155678       5.836380  
1 1 1 -9  -7  14 o 58.360  2.2124 32934.27   2488.99   32156.67   3966.86   33439.17   3196.50   57.597  3.5841 58.780  2.8242 -1.183136      4.563065  
1 1 1 -9  -7  15 o 147.500 4.2044 210251.09  11964.22  216487.59  16842.40  203898.41  16998.62  149.619 5.8401 145.187 6.0760 4.431976       8.427632  
1 1 1 -9  -7  16 o 196.131 5.2874 371712.81  20008.77  370770.91  28212.30  372666.00  28381.80  195.811 7.4743 196.310 7.5001 -0.4995270     10.58850  
1 1 1 -9  -7  17 o 38.483  1.9578 14337.29   1450.23   12362.63   1755.65   18578.85   2573.08   35.689  2.5643 43.757  3.0643 -8.067726      3.995708  
1 1 1 -9  -7  18 o 54.053  1.9270 28248.31   2008.29   28655.12   2829.21   27835.15   2851.21   54.409  2.7010 53.619  2.7628 0.7891884      3.863736  
1 1 1 -9  -7  19 o 90.001  3.0130 78303.05   5229.51   71428.05   7308.77   85514.97   7485.71   85.893  4.4210 94.016  4.1330 -8.122597      6.051988  
1 1 1 -9  -7  20 o 50.841  2.4305 25016.23   2379.51   25291.63   3302.98   24719.08   3430.93   51.068  3.3679 50.472  3.5424 0.5958176      4.887902  
1 1 1 -9  -7  21 o 25.591  1.9951 6362.11    978.233   5991.50    1200.58   7094.18    1687.36   24.779  2.5450 26.901  3.3181 -2.122128      4.181740  
1 1 1 -9  -7  22 o 70.931  2.7035 48652.33   3696.51   51032.08   5150.08   46123.59   5308.85   72.604  3.6851 68.997  4.0013 3.607048       5.439696  
1 1 1 -9  -7  23 f 105.773 3.3499 108139.10  6834.26   114528.00  9501.69   101291.00  9837.24   108.813 4.5315 102.298 4.9945 6.514381       6.743836  
1 1 1 -9  -7  24 o 107.287 3.3573 111255.00  6947.64   116312.90  9721.95   105975.80  9932.32   109.656 4.6011 104.646 4.9286 5.009987       6.742440  
1 1 1 -9  -7  25 o 43.751  2.3491 18536.22   1977.54   17912.70   2734.09   19220.28   2863.74   42.942  3.3227 44.488  3.3580 -1.546143      4.723989  
1 1 1 -9  -7  26 o 84.203  2.8815 68543.78   4678.81   72321.73   6438.06   64314.98   6811.40   86.457  3.8657 81.497  4.3435 4.960388       5.814565  
1 1 1 -9  -7  27 o 34.758  2.1999 11712.49   1469.13   11450.37   2276.54   11899.56   1923.19   34.259  3.4896 34.987  2.8716 -0.7285728     4.519217  
1 1 1 -9  -7  28 o 43.287  2.1699 18138.88   1808.21   18317.72   2269.04   17827.64   2993.22   43.470  2.7164 42.812  3.6552 0.6575584      4.554049  
1 1 1 -9  -7  29 o 25.563  2.6893 6379.56    1307.74   6727.86    1789.75   5980.61    1915.49   26.145  3.6436 24.544  4.1916 1.600712       5.553797  
1 1 1 -9  -7  30 o 32.385  2.1663 10172.21   1347.03   9881.91    1769.85   10571.89   2076.69   31.858  2.9087 32.922  3.3112 -1.064415      4.407332  
1 1 1 -9  -7  31 o 49.543  2.6053 23766.61   2483.95   0.0000     0.0000    23766.61   2483.95   ?       ?      49.543  2.6053 0.000000       2.605306  
1 1 1 -9  -7  32 o 42.108  1.9611 17157.96   1590.33   16155.68   1930.21   19276.49   2806.25   40.830  2.4593 44.559  3.2841 -3.729530      4.102902  
1 1 1 -9  -6  1  o 96.472  3.1780 89964.40   5912.70   89964.40   5912.70   0.0000     0.0000    96.472  3.1780 ?       ?      0.000000       3.177965  
1 1 1 -9  -6  2  o 181.950 4.9898 319911.81  17516.70  319911.81  17516.70  0.0000     0.0000    181.950 4.9898 ?       ?      0.000000       4.989772  
1 1 1 -9  -6  3  o 104.313 3.3077 105174.60  6654.89   105174.60  6654.89   0.0000     0.0000    104.313 3.3077 ?       ?      0.000000       3.307677  
1 1 1 -9  -6  4  o 114.601 3.5168 126936.90  7774.09   126936.90  7774.09   0.0000     0.0000    114.601 3.5168 ?       ?      0.000000       3.516773  
1 1 1 -9  -6  5  o 20.789  2.2325 4221.43    882.291   4221.43    882.291   0.0000     0.0000    20.789  2.2325 ?       ?      0.000000       2.232501  
1 1 1 -9  -6  6  o 134.423 3.9010 174626.50  10116.24  174626.50  10116.24  0.0000     0.0000    134.423 3.9010 ?       ?      0.000000       3.901005  
1 1 1 -9  -6  7  o 104.308 4.6672 105268.90  9377.73   105268.90  9377.73   0.0000     0.0000    104.308 4.6672 ?       ?      0.000000       4.667171  
1 1 1 -9  -6  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -6  9  o 219.486 8.2626 465833.19  34960.39  465833.19  34960.39  0.0000     0.0000    219.486 8.2626 ?       ?      0.000000       8.262565  
1 1 1 -9  -6  10 o 193.583 7.4076 362385.19  27642.24  362385.19  27642.24  0.0000     0.0000    193.583 7.4076 ?       ?      0.000000       7.407609  
1 1 1 -9  -6  11 o 185.307 5.2842 331845.69  18891.23  282840.50  28772.22  368980.09  25046.13  170.924 8.7455 195.367 6.6480 -24.44255      10.98549  
1 1 1 -9  -6  12 o 111.238 3.4445 119597.10  7390.63   111276.30  10379.28  128155.10  10526.14  107.232 5.0260 115.106 4.7454 -7.874214      6.912269  
1 1 1 -9  -6  13 o 87.931  2.9606 74744.42   5020.37   87764.71   7242.97   62704.52   6964.95   95.255  3.9459 80.458  4.5004 14.79664       5.985261  
1 1 1 -9  -6  14 o 96.482  3.1631 89981.84   5885.65   91552.60   8257.19   88359.53   8391.58   97.273  4.4070 95.550  4.5608 1.722084       6.342087  
1 1 1 -9  -6  15 o 163.654 4.5539 258816.09  14378.77  257263.20  20255.92  260393.41  20414.32  163.099 6.4436 164.089 6.4547 -0.9903564     9.120443  
1 1 1 -9  -6  16 o 180.904 4.9467 316241.69  17265.60  324481.31  24335.16  307890.00  24500.17  183.184 6.8911 178.423 7.1246 4.760696       9.912018  
1 1 1 -9  -6  17 o 76.302  4.0032 56372.79   5878.38   0.0000     0.0000    56372.79   5878.38   ?       ?      76.302  4.0032 0.000000       4.003245  
1 1 1 -9  -6  18 o 80.659  4.1063 62984.52   6375.28   0.0000     0.0000    62984.52   6375.28   ?       ?      80.659  4.1063 0.000000       4.106255  
1 1 1 -9  -6  19 o 189.511 5.4726 347082.31  20008.12  360958.59  26343.69  328166.09  30757.92  193.214 7.0720 184.148 8.6733 9.066315       11.19102  
1 1 1 -9  -6  20 o 72.637  2.7151 51018.45   3802.02   46239.48   5295.02   56104.76   5462.63   69.085  3.9857 76.134  3.7266 -7.049088      5.456472  
1 1 1 -9  -6  21 o 54.291  2.1828 28506.89   2283.91   31391.94   3637.19   26628.77   2934.61   56.921  3.3232 52.433  2.9095 4.487297       4.416897  
1 1 1 -9  -6  22 o 151.120 4.5125 220715.20  13154.73  219354.91  19685.27  221812.80  17682.64  150.568 6.7873 151.442 6.0583 -0.8738251     9.097800  
1 1 1 -9  -6  23 o 77.323  2.8020 57807.38   4177.24   59984.76   5824.14   55500.70   5994.56   78.723  3.8425 75.702  4.1158 3.021225       5.630689  
1 1 1 -9  -6  24 o 24.880  2.3560 6031.06    1118.58   6905.38    1549.58   5079.77    1616.35   26.564  3.0774 22.624  3.8364 3.940697       4.918186  
1 1 1 -9  -6  25 o 51.927  2.1401 26081.08   2141.54   23767.48   2680.53   30163.60   3560.74   49.533  2.8138 55.792  3.3197 -6.259590      4.351786  
1 1 1 -9  -6  26 o 37.106  2.2934 13345.54   1635.41   12137.84   2256.19   14682.56   2373.93   35.296  3.3501 38.863  3.1911 -3.567665      4.626641  
1 1 1 -9  -6  27 o 67.294  2.6776 43796.42   3472.88   43796.07   4812.23   43796.81   5016.95   67.244  3.7201 67.236  3.8802 0.8476257E-02  5.375468  
1 1 1 -9  -6  28 o 51.569  2.5019 25739.84   2484.22   24037.79   3426.29   27626.28   3607.12   49.765  3.5892 53.373  3.5192 -3.608097      5.026650  
1 1 1 -9  -6  29 o 21.642  3.9889 4666.97    1605.76   4666.97    1605.76   0.0000     0.0000    21.642  3.9889 ?       ?      0.000000       3.988871  
1 1 1 -9  -6  30 o 32.475  3.3782 10293.92   2087.76   0.0000     0.0000    10293.92   2087.76   ?       ?      32.475  3.3782 0.000000       3.378183  
1 1 1 -9  -6  31 o 31.242  2.2978 9475.61    1376.64   9070.96    1893.95   9928.86    2004.46   30.475  3.2691 31.896  3.3018 -1.421024      4.646403  
1 1 1 -9  -6  32 o 71.113  2.5530 48894.19   3500.48   46725.66   4620.63   51815.17   5362.69   69.477  3.4546 73.154  3.8090 -3.677345      5.142231  
1 1 1 -9  -5  1  o 127.211 3.7647 156398.09  9238.71   151693.50  13058.85  161112.30  13072.18  125.221 5.4128 129.064 5.2556 -3.842590      7.544538  
1 1 1 -9  -5  2  o 240.989 8.9726 561561.31  41685.66  561561.31  41685.66  0.0000     0.0000    240.989 8.9726 ?       ?      0.000000       8.972597  
1 1 1 -9  -5  3  o 434.332 15.609 1823916.00 130709.40 1823916.00 130709.40 0.0000     0.0000    434.332 15.609 ?       ?      0.000000       15.60852  
1 1 1 -9  -5  4  o 208.739 5.5834 421032.59  22487.31  421032.59  22487.31  0.0000     0.0000    208.739 5.5834 ?       ?      0.000000       5.583355  
1 1 1 -9  -5  5  o 363.137 9.2450 1274154.00 64782.22  1274154.00 64782.22  0.0000     0.0000    363.137 9.2450 ?       ?      0.000000       9.245046  
1 1 1 -9  -5  6  o 241.578 6.3292 563911.88  29502.60  563911.88  29502.60  0.0000     0.0000    241.578 6.3292 ?       ?      0.000000       6.329189  
1 1 1 -9  -5  7  o 230.706 6.1054 514304.59  27178.36  514304.59  27178.36  0.0000     0.0000    230.706 6.1054 ?       ?      0.000000       6.105442  
1 1 1 -9  -5  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -5  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -5  10 o 251.987 6.5949 613555.00  32065.64  613555.00  32065.64  0.0000     0.0000    251.987 6.5949 ?       ?      0.000000       6.594858  
1 1 1 -9  -5  11 o 240.686 6.3291 559757.31  29393.23  545391.62  41491.07  574230.50  41645.97  237.486 9.0633 243.700 8.8636 -6.214203      12.67700  
1 1 1 -9  -5  12 o 109.441 3.4101 115766.00  7198.50   108408.50  10108.87  123334.90  10253.12  105.841 4.9594 112.919 4.7121 -7.077179      6.841010  
1 1 1 -9  -5  13 o 169.363 4.6789 277182.41  15288.79  262991.91  21538.71  291593.59  21705.47  164.894 6.7782 173.655 6.4836 -8.760788      9.379797  
1 1 1 -9  -5  14 o 174.767 5.1070 295181.69  17218.13  285153.31  26118.25  302889.91  22898.44  171.664 7.8995 176.982 6.7117 -5.318237      10.36578  
1 1 1 -9  -5  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -5  16 o 165.559 5.2204 264934.69  16670.43  259174.09  23566.87  270703.81  23584.22  163.660 7.4761 167.275 7.3183 -3.615143      10.46187  
1 1 1 -9  -5  17 o 140.815 4.4599 191660.59  12113.20  188699.00  17120.74  194629.09  17140.57  139.648 6.3651 141.834 6.2732 -2.185913      8.936854  
1 1 1 -9  -5  18 o 219.102 6.2632 463922.19  26474.56  451755.59  40945.45  472662.81  34705.02  216.074 9.8382 221.096 8.1419 -5.022522      12.77026  
1 1 1 -9  -5  19 o 86.697  2.9054 72660.33   4857.60   74034.80   6668.90   71106.91   7089.75   87.473  3.9580 85.706  4.2971 1.767044       5.842188  
1 1 1 -9  -5  20 o 169.887 4.9501 278924.69  16223.35  262336.00  24565.10  291756.81  21605.39  164.645 7.7475 173.705 6.4517 -9.059509      10.08207  
1 1 1 -9  -5  21 o 74.262  2.7527 53324.64   3940.97   55609.42   5490.87   50897.17   5659.72   75.795  3.7630 72.488  4.0592 3.306694       5.535054  
1 1 1 -9  -5  22 o 88.105  2.9781 75039.98   5059.90   71398.80   7065.33   78873.76   7249.78   85.883  4.2733 90.283  4.1693 -4.399254      5.970269  
1 1 1 -9  -5  23 o 64.139  2.5884 39787.30   3199.51   38589.79   4447.51   41071.82   4606.23   63.111  3.6648 65.115  3.6779 -2.003864      5.192137  
1 1 1 -9  -5  24 o 83.097  2.8159 66752.94   4512.44   58509.98   6141.63   76422.79   6652.00   77.734  4.1057 88.879  3.8849 -11.14473      5.652334  
1 1 1 -9  -5  25 o 100.320 3.2017 97278.07   6195.04   92699.34   8655.91   102086.30  8870.23   97.873  4.5923 102.724 4.4821 -4.851212      6.417071  
1 1 1 -9  -5  26 o 66.783  2.6195 43132.45   3371.82   41162.91   4678.05   45261.99   4864.37   65.184  3.7317 68.365  3.6981 -3.180550      5.253775  
1 1 1 -9  -5  27 o 76.173  2.7946 56102.71   4104.04   50951.52   5697.41   61658.23   5916.78   72.526  4.0843 79.816  3.8499 -7.290634      5.612744  
1 1 1 -9  -5  28 o 79.171  3.9293 60674.32   5988.97   60674.32   5988.97   0.0000     0.0000    79.171  3.9293 ?       ?      0.000000       3.929280  
1 1 1 -9  -5  29 o 47.950  3.4791 22318.01   3199.79   0.0000     0.0000    22318.01   3199.79   ?       ?      47.950  3.4791 0.000000       3.479117  
1 1 1 -9  -5  30 o 18.680  2.0069 3408.36    712.649   3331.03    862.551   3574.68    1265.00   18.406  2.4904 18.928  3.5920 -0.5217228     4.370882  
1 1 1 -9  -5  31 o 20.769  2.4086 4221.04    948.181   4422.46    1305.12   3995.90    1379.86   21.148  3.3035 20.024  3.7046 1.124460       4.963622  
1 1 1 -9  -5  32 o 11.854  2.8369 1411.55    640.756   1107.83    894.936   1731.01    917.829   10.992  3.6298 13.167  3.5354 -2.175246      5.066991  
1 1 1 -9  -4  1  o 88.954  3.0099 76494.66   5163.21   70316.44   7284.28   82732.93   7319.59   85.220  4.4414 92.472  4.1090 -7.252548      6.050580  
1 1 1 -9  -4  2  o 236.520 6.2304 540548.81  28433.56  532587.81  40200.03  548518.62  40222.23  234.685 8.8858 238.178 8.7594 -3.493744      12.47737  
1 1 1 -9  -4  3  o 382.777 9.7406 1415705.00 71946.62  1350065.00 101728.00 1481396.00 101767.80 373.652 14.123 391.452 13.482 -17.79959      19.52484  
1 1 1 -9  -4  4  o 66.567  2.6501 42855.77   3400.09   42855.77   3400.09   0.0000     0.0000    66.567  2.6501 ?       ?      0.000000       2.650141  
1 1 1 -9  -4  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -4  6  o 199.495 5.3566 384572.31  20618.74  384572.31  20618.74  0.0000     0.0000    199.495 5.3566 ?       ?      0.000000       5.356646  
1 1 1 -9  -4  7  o 183.885 4.9952 326747.91  17722.69  326747.91  17722.69  0.0000     0.0000    183.885 4.9952 ?       ?      0.000000       4.995237  
1 1 1 -9  -4  8  o 82.936  4.1026 66580.73   6550.57   66580.73   6550.57   0.0000     0.0000    82.936  4.1026 ?       ?      0.000000       4.102568  
1 1 1 -9  -4  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -4  10 o 160.127 6.3424 247974.59  19574.21  247974.59  19574.21  0.0000     0.0000    160.127 6.3424 ?       ?      0.000000       6.342362  
1 1 1 -9  -4  11 o 194.645 5.6010 366138.50  21032.26  388504.19  27711.46  335749.91  32301.57  200.457 7.1698 186.252 9.0070 14.20464       11.51232  
1 1 1 -9  -4  12 o 211.490 5.6383 432203.09  23007.87  409364.50  32454.16  455279.31  32622.56  205.737 8.1846 217.000 7.7972 -11.26285      11.30411  
1 1 1 -9  -4  13 o 271.407 7.0794 711767.88  37074.71  741525.81  52343.64  681809.31  52519.92  276.944 9.8023 265.526 10.261 11.41736       14.19087  
1 1 1 -9  -4  14 o 197.754 5.7152 377930.41  21803.80  379788.09  28677.79  375385.31  33566.59  198.180 7.5066 196.971 8.8468 1.209366       11.60235  
1 1 1 -9  -4  15 o 197.261 5.7082 376048.91  21722.58  370716.41  33316.34  379992.31  28649.79  195.740 8.8363 198.234 7.4972 -2.493835      11.58826  
1 1 1 -9  -4  16 o 103.611 3.3033 103764.70  6601.34   95763.09   9340.60   111749.70  9330.83   99.467  4.8775 107.484 4.5052 -8.016869      6.639748  
1 1 1 -9  -4  17 o 48.991  2.4108 23231.45   2273.84   22876.91   3171.19   23606.62   3262.13   48.555  3.4034 49.324  3.4463 -0.7690849     4.843585  
1 1 1 -9  -4  18 o 89.058  3.0024 76671.59   5156.47   73417.45   7219.50   80060.49   7367.45   87.090  4.3058 90.959  4.2055 -3.868706      6.018845  
1 1 1 -9  -4  19 o 116.908 3.5382 132094.91  7979.06   128222.30  11197.87  136089.20  11372.35  115.124 5.0489 118.612 4.9757 -3.488739      7.088682  
1 1 1 -9  -4  20 o 70.091  3.7525 47573.23   5060.85   47573.23   5060.85   0.0000     0.0000    70.091  3.7525 ?       ?      0.000000       3.752493  
1 1 1 -9  -4  21 o 107.755 3.3368 112224.80  6935.52   100790.90  9709.79   124134.90  9909.88   102.048 4.9416 113.292 4.5386 -11.24445      6.709583  
1 1 1 -9  -4  22 o 34.431  2.3070 11498.76   1525.19   10569.18   2114.64   12506.65   2201.90   32.912  3.3748 35.845  3.2149 -2.933548      4.660983  
1 1 1 -9  -4  23 o 100.223 4.5980 97194.88   8875.81   0.0000     0.0000    97194.88   8875.81   ?       ?      100.223 4.5980 0.000000       4.598028  
1 1 1 -9  -4  24 o 149.995 4.2330 217420.59  12249.69  211584.09  17212.95  223409.80  17436.56  147.904 6.0389 151.991 5.9519 -4.087219      8.478993  
1 1 1 -9  -4  25 o 90.161  3.0160 78581.37   5244.06   77233.23   7319.77   80002.98   7516.60   89.333  4.2551 90.922  4.2929 -1.589523      6.044388  
1 1 1 -9  -4  26 o 68.675  2.6499 45607.75   3507.82   44793.85   4871.57   46484.14   5055.12   68.008  3.7234 69.279  3.7928 -1.271271      5.314979  
1 1 1 -9  -4  27 o 38.166  3.1678 14162.41   2313.84   14162.41   2313.84   0.0000     0.0000    38.166  3.1678 ?       ?      0.000000       3.167768  
1 1 1 -9  -4  28 o 105.071 3.2878 106707.30  6663.23   101071.30  9302.29   112646.10  9549.00   102.200 4.7259 107.911 4.5926 -5.711082      6.589861  
1 1 1 -9  -4  29 o 16.003  2.5475 2534.37    760.944   2451.90    1034.50   2631.59    1123.25   15.626  3.5136 16.187  3.6771 -0.5609522     5.085933  
1 1 1 -9  -4  30 o 31.975  2.2752 9922.24    1395.75   9494.63    1923.51   10397.80   2028.45   31.189  3.2406 32.653  3.2603 -1.463076      4.596853  
1 1 1 -9  -4  31 o 61.880  2.5700 37038.34   3064.59   39172.47   4253.74   34735.21   4418.96   63.598  3.4766 59.854  3.8433 3.744099       5.182408  
1 1 1 -9  -3  1  o 146.704 4.1832 207987.09  11839.60  205458.80  16714.88  210532.91  16772.72  145.747 5.9510 147.541 5.8984 -1.793808      8.378871  
1 1 1 -9  -3  2  f 163.508 4.5562 258352.91  14373.01  272514.50  20306.99  244136.70  20346.08  167.877 6.2746 158.868 6.6462 9.009033       9.140203  
1 1 1 -9  -3  3  o 293.408 7.5823 831829.88  42927.67  821684.62  60690.88  841987.19  60726.93  291.511 10.799 295.100 10.673 -3.588928      15.18358  
1 1 1 -9  -3  4  o 143.309 4.1028 198474.70  11343.17  187355.20  16020.53  209653.09  16062.87  139.166 5.9748 147.242 5.6594 -8.075485      8.229699  
1 1 1 -9  -3  5  f 120.094 3.6292 139391.80  8407.30   139391.80  8407.30   0.0000     0.0000    120.094 3.6292 ?       ?      0.000000       3.629151  
1 1 1 -9  -3  6  o 417.398 10.586 1683373.00 85261.27  1683373.00 85261.27  0.0000     0.0000    417.398 10.586 ?       ?      0.000000       10.58576  
1 1 1 -9  -3  7  f 322.383 8.2885 1004222.00 51560.34  1004222.00 51560.34  0.0000     0.0000    322.383 8.2885 ?       ?      0.000000       8.288480  
1 1 1 -9  -3  8  o 223.151 5.9073 481173.00  25435.18  481173.00  25435.18  0.0000     0.0000    223.151 5.9073 ?       ?      0.000000       5.907294  
1 1 1 -9  -3  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -3  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -3  11 o 168.583 4.9315 274661.91  16038.35  274661.91  16038.35  0.0000     0.0000    168.583 4.9315 ?       ?      0.000000       4.931549  
1 1 1 -9  -3  12 o 137.449 3.9879 182579.00  10574.35  176377.00  14878.02  188909.91  15031.94  135.031 5.7183 139.760 5.5806 -4.729004      7.990101  
1 1 1 -9  -3  13 o 77.903  4.0675 58761.86   6098.31   0.0000     0.0000    58761.86   6098.31   ?       ?      77.903  4.0675 0.000000       4.067520  
1 1 1 -9  -3  14 o 137.130 4.1438 181744.30  10961.22  179241.70  14824.00  184763.00  16281.31  136.128 5.6511 138.192 6.1158 -2.064484      8.326966  
1 1 1 -9  -3  15 o 192.851 5.2155 359384.31  19406.56  355613.50  27355.57  363204.81  27535.35  191.764 7.4006 193.804 7.3704 -2.040161      10.44468  
1 1 1 -9  -3  16 o 21.002  2.4218 4315.90    964.311   4784.25    1347.43   3824.16    1380.67   22.020  3.2674 19.568  3.7905 2.452333       5.004385  
1 1 1 -9  -3  17 o 126.317 3.7407 154207.50  9115.24   151841.91  12808.10  156635.20  12975.33  125.287 5.3056 127.254 5.2914 -1.966225      7.493173  
1 1 1 -9  -3  18 o 66.167  2.6244 42341.19   3346.80   40062.57   4672.24   44742.53   4796.40   64.301  3.7791 67.972  3.6675 -3.670418      5.266151  
1 1 1 -9  -3  19 o 166.126 4.5943 266689.50  14725.37  259581.41  20728.62  273931.00  20922.36  163.828 6.5650 168.307 6.4489 -4.478836      9.202532  
1 1 1 -9  -3  20 o 63.630  2.3978 39150.78   2941.19   45998.52   4522.12   34130.22   3872.08   68.935  3.4074 59.356  3.3921 9.579792       4.807934  
1 1 1 -9  -3  21 o 97.381  3.1296 91664.02   5877.92   78980.20   8211.56   104992.10  8417.53   90.316  4.7244 104.190 4.1919 -13.87402      6.316007  
1 1 1 -9  -3  22 o 60.472  2.5250 35372.68   2942.33   30754.14   4089.76   40328.07   4236.28   56.309  3.7829 64.535  3.4112 -8.226891      5.093732  
1 1 1 -9  -3  23 o 23.849  2.3653 5546.25    1075.09   6685.65    1499.48   4340.97    1542.22   26.139  3.0264 20.856  3.9740 5.282303       4.995169  
1 1 1 -9  -3  24 o 45.119  2.3518 19710.30   2042.16   18077.20   2833.09   21476.57   2946.33   43.132  3.4294 47.048  3.2629 -3.916183      4.733686  
1 1 1 -9  -3  25 o 78.420  2.8084 59458.38   4246.27   58377.16   5917.76   60605.91   6096.50   77.653  3.9592 79.123  4.0028 -1.470039      5.630042  
1 1 1 -9  -3  26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -3  27 o 61.168  2.5196 36190.02   2970.00   34109.70   4112.02   38458.88   4294.32   59.325  3.6061 63.011  3.5433 -3.685432      5.055603  
1 1 1 -9  -3  28 o 67.867  3.8169 44615.99   4982.45   0.0000     0.0000    44615.99   4982.45   ?       ?      67.867  3.8169 0.000000       3.816870  
1 1 1 -9  -3  29 f 38.183  1.7964 14109.40   1320.94   13751.92   2302.71   14284.74   1612.67   37.602  3.2014 38.400  2.1836 -0.7981339     3.875203  
1 1 1 -9  -3  30 o 52.167  2.4408 26335.80   2452.20   29798.00   3398.50   22575.45   3541.80   55.460  3.1865 48.200  3.8366 7.259781       4.987283  
1 1 1 -9  -3  31 o 60.478  2.5459 35380.19   2966.83   36269.70   4119.52   34421.66   4276.33   61.187  3.5008 59.589  3.7348 1.598652       5.119031  
1 1 1 -9  -2  1  o 161.053 4.4947 250653.30  13966.14  240714.80  19723.16  260648.30  19779.17  157.755 6.4877 164.177 6.2497 -6.421783      9.008262  
1 1 1 -9  -2  2  o 228.234 6.0331 503342.19  26568.56  473744.50  37548.17  533020.31  37599.12  221.324 8.8023 234.801 8.3049 -13.47705      12.10171  
1 1 1 -9  -2  3  o 170.328 4.7018 280351.19  15451.38  271086.69  21827.97  289655.81  21875.20  167.417 6.7652 173.073 6.5566 -5.656067      9.421071  
1 1 1 -9  -2  4  o 142.792 4.0931 197045.59  11275.58  194586.00  15928.91  199515.80  15963.30  141.837 5.8276 143.628 5.7668 -1.790909      8.198647  
1 1 1 -9  -2  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -2  6  f 320.802 8.2380 994397.38  50995.46  994397.38  50995.46  0.0000     0.0000    320.802 8.2380 ?       ?      0.000000       8.238049  
1 1 1 -9  -2  7  o 270.479 7.0297 706901.31  36688.54  706901.31  36688.54  0.0000     0.0000    270.479 7.0297 ?       ?      0.000000       7.029688  
1 1 1 -9  -2  8  o 219.707 8.2552 466766.41  34964.34  466766.41  34964.34  0.0000     0.0000    219.707 8.2552 ?       ?      0.000000       8.255155  
1 1 1 -9  -2  9  o 287.468 10.529 799025.31  58355.38  799025.31  58355.38  0.0000     0.0000    287.468 10.529 ?       ?      0.000000       10.52922  
1 1 1 -9  -2  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -2  11 o 233.470 8.7211 527070.62  39252.82  527070.62  39252.82  0.0000     0.0000    233.470 8.7211 ?       ?      0.000000       8.721144  
1 1 1 -9  -2  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -2  13 o 116.299 3.5493 130723.30  7962.37   128785.90  11182.43  132715.70  11340.21  115.378 5.0307 117.128 5.0251 -1.750656      7.110505  
1 1 1 -9  -2  14 o 80.266  2.8670 62290.33   4437.04   58693.19   6205.85   66052.22   6346.36   77.854  4.1425 82.611  3.9897 -4.757164      5.751332  
1 1 1 -9  -2  15 o 98.948  3.1607 94635.40   6031.98   83428.32   8517.13   105913.20  8543.95   92.829  4.7669 104.645 4.2365 -11.81597      6.377405  
1 1 1 -9  -2  16 o 57.278  3.5212 31799.39   3876.16   31799.39   3876.16   0.0000     0.0000    57.278  3.5212 ?       ?      0.000000       3.521155  
1 1 1 -9  -2  17 o 40.081  1.7921 15543.53   1383.69   12935.72   2423.31   16805.04   1685.46   36.435  3.4865 41.665  2.1015 -5.229916      4.070845  
1 1 1 -9  -2  18 o 86.854  2.9070 72922.79   4869.17   71403.23   6675.72   74650.16   7117.58   85.897  4.0356 87.825  4.2087 -1.927391      5.830879  
1 1 1 -9  -2  19 o 262.177 6.8326 664176.31  34565.22  664188.31  48775.56  664164.12  48990.35  262.091 9.6530 262.084 9.6959 0.6378174E-02  13.68181  
1 1 1 -9  -2  20 o 56.352  2.4975 30723.52   2711.20   34739.67   3772.35   26432.67   3899.23   59.891  3.2739 52.175  3.8980 7.716537       5.090462  
1 1 1 -9  -2  21 o 77.467  2.7974 58022.29   4178.10   58403.82   5825.31   57618.08   5995.82   77.674  3.8959 77.141  4.0388 0.5329437      5.611537  
1 1 1 -9  -2  22 o 109.216 3.3823 115289.20  7125.35   115269.70  9977.18   115309.50  10179.41  109.156 4.7443 109.171 4.8402 -0.1467133E-01 6.777609  
1 1 1 -9  -2  23 o 116.795 3.5458 131841.20  7988.55   138244.59  11199.91  125209.60  11397.72  119.554 4.8610 113.754 5.2020 5.800743       7.119731  
1 1 1 -9  -2  24 o 59.976  2.5255 34795.97   2918.69   36475.14   4068.80   33016.00   4189.15   61.364  3.4472 58.354  3.7369 3.009689       5.084076  
1 1 1 -9  -2  25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -2  26 o 7.9694  2.4828 607.723    423.094   366.959    593.869   855.885    602.923   7.5690  2.9014 9.4712  2.9658 -1.902158      4.149031  
1 1 1 -9  -2  27 o 45.730  2.3242 20245.61   2045.88   19601.58   2824.18   20956.79   2967.77   44.936  3.2769 46.468  3.3292 -1.531700      4.671357  
1 1 1 -9  -2  28 o 114.106 3.4766 125839.60  7652.21   124668.60  10700.67  127065.20  10947.26  113.521 4.8924 114.606 4.9579 -1.085159      6.965395  
1 1 1 -9  -2  29 o 78.214  2.8034 59146.56   4227.65   58812.33   5872.81   59506.06   6090.75   77.945  3.9140 78.398  4.0365 -0.4533005     5.622487  
1 1 1 -9  -2  30 o 29.668  3.1697 8596.12    1788.00   8596.12    1788.00   0.0000     0.0000    29.668  3.1697 ?       ?      0.000000       3.169741  
1 1 1 -9  -2  31 o 55.119  2.1177 29379.38   2249.97   27737.16   3605.11   30427.15   2879.63   53.481  3.5099 56.071  2.6669 -2.590435      4.408194  
1 1 1 -9  -1  1  o 271.374 7.0582 711588.50  36959.16  715257.38  52236.89  707910.81  52299.45  271.982 9.9619 270.577 10.026 1.404694       14.13365  
1 1 1 -9  -1  2  o 79.074  2.8342 60454.23   4321.12   56214.54   6094.36   64740.50   6127.75   76.187  4.1579 81.789  3.8906 -5.602844      5.694281  
1 1 1 -9  -1  3  o 283.250 10.403 775757.38  56811.63  0.0000     0.0000    775757.38  56811.63  ?       ?      283.250 10.403 0.000000       10.40341  
1 1 1 -9  -1  4  o 251.335 6.5770 610385.50  31896.19  593417.88  45084.53  627388.50  45131.55  247.722 9.4412 254.734 9.1892 -7.011078      13.17489  
1 1 1 -9  -1  5  o 139.174 5.6942 187346.09  15272.21  0.0000     0.0000    187346.09  15272.21  ?       ?      139.174 5.6942 0.000000       5.694177  
1 1 1 -9  -1  6  o 370.734 13.381 1328891.00 95646.49  1328891.00 95646.49  0.0000     0.0000    370.734 13.381 ?       ?      0.000000       13.38105  
1 1 1 -9  -1  7  o 207.317 7.8878 415620.69  31522.79  415620.69  31522.79  0.0000     0.0000    207.317 7.8878 ?       ?      0.000000       7.887753  
1 1 1 -9  -1  8  o 101.545 3.2546 99668.73   6374.23   99668.73   6374.23   0.0000     0.0000    101.545 3.2546 ?       ?      0.000000       3.254640  
1 1 1 -9  -1  9  o 178.654 4.8817 308425.59  16827.11  308425.59  16827.11  0.0000     0.0000    178.654 4.8817 ?       ?      0.000000       4.881730  
1 1 1 -9  -1  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -1  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  -1  12 o 114.125 3.4863 125882.90  7674.67   125882.90  7674.67   0.0000     0.0000    114.125 3.4863 ?       ?      0.000000       3.486252  
1 1 1 -9  -1  13 o 139.801 4.2027 188892.00  11333.83  199064.30  15304.02  176536.50  16866.57  143.474 5.5337 135.057 6.4856 8.417221       8.525560  
1 1 1 -9  -1  14 o 187.903 5.1020 341182.00  18497.09  334993.00  26066.61  347459.41  26252.06  186.117 7.2661 189.557 7.1842 -3.439758      10.21810  
1 1 1 -9  -1  15 o 156.474 4.5671 236622.41  13786.31  204859.20  20642.17  262198.81  18523.09  145.469 7.3718 164.681 5.8335 -19.21176      9.400672  
1 1 1 -9  -1  16 o 75.412  2.7790 54987.61   4040.31   51434.34   5642.81   58725.67   5787.67   72.873  4.0252 77.890  3.8596 -5.017220      5.576677  
1 1 1 -9  -1  17 o 114.195 3.4824 126036.00  7670.93   114609.90  10755.85  137863.70  10943.25  108.825 5.1323 119.394 4.7556 -10.56851      6.996870  
1 1 1 -9  -1  18 o 110.441 3.4190 117889.60  7283.52   117414.10  10207.83  118382.80  10395.64  110.166 4.8096 110.617 4.8783 -0.4513626     6.850517  
1 1 1 -9  -1  19 f 83.433  3.8639 67361.36   6208.94   0.0000     0.0000    67361.36   6208.94   ?       ?      83.433  3.8639 0.000000       3.863924  
1 1 1 -9  -1  20 o 154.539 4.3259 230789.50  12897.72  215938.70  18127.61  246014.91  18354.77  149.410 6.2966 159.506 5.9691 -10.09581      8.676246  
1 1 1 -9  -1  21 f 75.738  2.7771 55464.51   4055.17   58629.84   5645.98   52091.67   5828.10   77.831  3.7675 73.332  4.1320 4.498352       5.591724  
1 1 1 -9  -1  22 o 240.652 6.3207 559599.81  29349.94  561230.88  41381.68  557948.62  41633.63  240.921 8.9095 240.211 8.9906 0.7095184      12.65740  
1 1 1 -9  -1  23 o 39.974  3.2333 15530.23   2474.72   15530.23   2474.72   0.0000     0.0000    39.974  3.2333 ?       ?      0.000000       3.233281  
1 1 1 -9  -1  24 o 46.037  3.3955 20576.58   2997.61   0.0000     0.0000    20576.58   2997.61   ?       ?      46.037  3.3955 0.000000       3.395505  
1 1 1 -9  -1  25 o 28.061  2.2069 7650.37    1186.32   7859.62    1637.67   7419.33    1720.86   28.368  3.0365 27.522  3.3037 0.8460541      4.487134  
1 1 1 -9  -1  26 o 70.840  2.6768 48526.27   3655.42   49511.66   5074.66   47463.60   5269.94   71.512  3.6870 70.001  3.9139 1.511002       5.376993  
1 1 1 -9  -1  27 o 113.122 3.5120 123684.30  7663.11   123670.40  10542.91  123699.90  11157.75  113.067 4.8395 113.068 5.1232 -0.9918213E-03 7.047515  
1 1 1 -9  -1  28 o 116.505 3.5555 131186.59  7990.41   144485.59  11177.11  117285.50  11427.33  122.232 4.7439 110.078 5.3918 12.15381       7.181706  
1 1 1 -9  -1  29 f 15.511  2.5077 2382.49    725.554   2258.73    1003.04   2518.32    1050.81   14.994  3.5239 15.838  3.5261 -0.8440104     4.985113  
1 1 1 -9  -1  30 o 41.723  2.3293 16862.08   1869.41   17096.13   2584.25   16605.17   2707.55   41.954  3.2140 41.327  3.4231 0.6271706      4.695471  
1 1 1 -9  -1  31 o 78.897  2.8387 60183.48   4318.10   62010.97   6011.64   58235.64   6206.44   80.042  3.9008 77.548  4.1594 2.494225       5.702375  
1 1 1 -9  0   1  o 154.072 4.3427 229399.91  12908.54  225332.41  18222.62  233496.91  18288.42  152.635 6.1948 155.384 6.1064 -2.748566      8.698532  
1 1 1 -9  0   2  o 194.585 5.2531 365878.09  19722.38  353190.31  27869.28  378606.69  27914.08  191.102 7.5664 197.878 7.3172 -6.776428      10.52579  
1 1 1 -9  0   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  0   4  o 45.369  2.3406 19928.02   2043.85   17387.12   2875.61   22522.03   2905.51   42.285  3.5543 48.193  3.1389 -5.908199      4.741885  
1 1 1 -9  0   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  0   6  o 241.831 9.0030 565489.12  41972.75  0.0000     0.0000    565489.12  41972.75  ?       ?      241.831 9.0030 0.000000       9.002954  
1 1 1 -9  0   7  o 346.786 8.8530 1161999.00 59241.77  1161999.00 59241.77  0.0000     0.0000    346.786 8.8530 ?       ?      0.000000       8.853031  
1 1 1 -9  0   8  o 170.527 4.7086 281007.00  15491.62  281007.00  15491.62  0.0000     0.0000    170.527 4.7086 ?       ?      0.000000       4.708578  
1 1 1 -9  0   9  o 420.679 15.119 1711043.00 122627.70 1711043.00 122627.70 0.0000     0.0000    420.679 15.119 ?       ?      0.000000       15.11873  
1 1 1 -9  0   10 f 223.897 8.3920 484736.91  36222.02  484736.91  36222.02  0.0000     0.0000    223.897 8.3920 ?       ?      0.000000       8.391969  
1 1 1 -9  0   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  0   12 o 141.480 5.7537 193601.20  15687.93  193601.20  15687.93  0.0000     0.0000    141.480 5.7537 ?       ?      0.000000       5.753704  
1 1 1 -9  0   13 o 281.216 7.2846 764135.62  39528.66  764135.62  39528.66  0.0000     0.0000    281.216 7.2846 ?       ?      0.000000       7.284648  
1 1 1 -9  0   14 o 182.061 4.9745 320298.91  17473.81  321744.91  24621.62  318831.50  24802.79  182.405 7.0026 181.573 7.0869 0.8321991      9.962934  
1 1 1 -9  0   15 o 18.218  2.4535 3262.57    841.271   2597.17    1163.41   3991.81    1217.94   16.078  3.8062 20.076  3.2525 -3.997976      5.006609  
1 1 1 -9  0   16 o 124.041 3.7156 148703.30  8890.65   159316.91  12480.43  137767.80  12668.23  128.350 5.0449 119.319 5.5125 9.030617       7.472531  
1 1 1 -9  0   17 o 43.886  2.3512 18651.16   1985.46   14869.44   2754.71   22739.55   2864.23   39.067  3.6951 48.430  3.0783 -9.362820      4.809340  
1 1 1 -9  0   18 o 25.405  2.3136 6283.90    1122.69   4402.38    1557.94   8316.46    1619.27   21.005  3.9863 29.203  2.9099 -8.197536      4.935429  
1 1 1 -9  0   19 o 218.025 5.7833 459323.31  24329.10  448605.19  34285.19  470194.41  34529.20  215.384 8.2579 220.518 8.1218 -5.134277      11.58262  
1 1 1 -9  0   20 o 211.822 7.9684 433864.41  32538.25  433864.41  32538.25  0.0000     0.0000    211.822 7.9684 ?       ?      0.000000       7.968368  
1 1 1 -9  0   21 o 140.728 4.0444 191389.00  10980.25  192928.09  15406.36  189800.09  15653.43  141.237 5.6598 140.080 5.7989 1.157196       8.103105  
1 1 1 -9  0   22 o 99.783  4.4732 96334.77   8598.05   96334.77   8598.05   0.0000     0.0000    99.783  4.4732 ?       ?      0.000000       4.473218  
1 1 1 -9  0   23 o 77.934  4.0359 58805.70   6053.58   0.0000     0.0000    58805.70   6053.58   ?       ?      77.934  4.0359 0.000000       4.035859  
1 1 1 -9  0   24 f 103.226 4.6839 103102.80  9313.01   0.0000     0.0000    103102.80  9313.01   ?       ?      103.226 4.6839 0.000000       4.683868  
1 1 1 -9  0   25 o 78.657  4.0546 59899.68   6138.24   0.0000     0.0000    59899.68   6138.24   ?       ?      78.657  4.0546 0.000000       4.054585  
1 1 1 -9  0   26 o 84.450  2.9137 68947.53   4744.93   70866.77   6598.52   66892.45   6828.05   85.575  4.0038 83.122  4.2678 2.452744       5.851921  
1 1 1 -9  0   27 o 49.056  2.3771 23292.10   2245.28   25224.24   3096.59   21150.23   3260.33   51.013  3.1587 46.659  3.6472 4.353737       4.824894  
1 1 1 -9  0   28 o 78.363  2.8078 59371.19   4242.33   60131.62   5890.03   58551.45   6115.43   78.818  3.8815 77.762  4.0865 1.055557       5.636112  
1 1 1 -9  0   29 o 48.351  1.9933 22612.51   1857.30   23219.97   2279.50   21412.72   3203.55   48.978  2.4174 46.956  3.5592 2.022087       4.302562  
1 1 1 -9  0   30 o 88.437  3.0003 75607.57   5116.73   76394.89   7129.73   74771.43   7347.48   88.850  4.1668 87.890  4.3423 0.9597244      6.018080  
1 1 1 -9  1   1  o 262.894 9.7061 668273.31  49193.55  668273.31  49193.55  0.0000     0.0000    262.894 9.7061 ?       ?      0.000000       9.706066  
1 1 1 -9  1   2  o 273.601 7.1052 723313.81  37510.64  691337.62  53018.96  755360.19  53077.21  267.377 10.287 279.517 9.8480 -12.13971      14.24100  
1 1 1 -9  1   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  1   4  o 325.862 11.845 1026693.00 74418.92  1026693.00 74418.92  0.0000     0.0000    325.862 11.845 ?       ?      0.000000       11.84522  
1 1 1 -9  1   5  o 266.275 6.9356 685103.12  35634.94  694493.62  50375.09  675697.38  50415.77  268.008 9.7491 264.346 9.8931 3.661865       13.88947  
1 1 1 -9  1   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  1   7  o 180.702 6.9797 315771.09  24311.45  315771.09  24311.45  0.0000     0.0000    180.702 6.9797 ?       ?      0.000000       6.979686  
1 1 1 -9  1   8  o 219.369 5.8373 465006.81  24707.69  465006.81  24707.69  0.0000     0.0000    219.369 5.8373 ?       ?      0.000000       5.837305  
1 1 1 -9  1   9  o 115.950 3.6030 129945.50  8058.10   129945.50  8058.10   0.0000     0.0000    115.950 3.6030 ?       ?      0.000000       3.602959  
1 1 1 -9  1   10 o 269.751 7.0138 703102.88  36507.35  703102.88  36507.35  0.0000     0.0000    269.751 7.0138 ?       ?      0.000000       7.013848  
1 1 1 -9  1   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  1   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  1   13 o 284.724 7.3670 783317.62  40474.37  783317.62  40474.37  0.0000     0.0000    284.724 7.3670 ?       ?      0.000000       7.367016  
1 1 1 -9  1   14 o 74.033  2.7330 52996.40   3900.71   52996.40   3900.71   0.0000     0.0000    74.033  2.7330 ?       ?      0.000000       2.732954  
1 1 1 -9  1   15 o 191.973 7.3378 356378.59  27153.89  356378.59  27153.89  0.0000     0.0000    191.973 7.3378 ?       ?      0.000000       7.337765  
1 1 1 -9  1   16 o 78.610  2.8363 59747.28   4298.85   59631.50   6005.20   59868.97   6156.62   78.484  3.9750 78.636  4.0679 -0.1517639     5.687545  
1 1 1 -9  1   17 o 97.393  3.1576 91687.98   5931.21   83775.86   8298.49   99950.96   8480.48   93.030  4.6336 101.648 4.3300 -8.618576      6.341836  
1 1 1 -9  1   18 o 174.527 6.8290 294571.09  22972.79  0.0000     0.0000    294571.09  22972.79  ?       ?      174.527 6.8290 0.000000       6.829046  
1 1 1 -9  1   19 o 134.208 3.8852 174068.59  10059.23  158109.59  14111.47  190556.00  14343.17  127.833 5.7307 140.379 5.3002 -12.54587      7.805947  
1 1 1 -9  1   20 o 47.003  2.3589 21386.57   2134.38   21393.83   2951.35   21378.62   3090.37   46.956  3.2752 46.928  3.4337 0.2810669E-01  4.745232  
1 1 1 -9  1   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  1   22 o 130.696 3.8269 165081.20  9648.75   165782.91  13521.21  164353.00  13773.07  130.920 5.3592 130.348 5.4836 0.5719299      7.667524  
1 1 1 -9  1   23 o 20.487  2.2284 4100.69    867.481   4058.29    1189.22   4148.90    1268.19   20.262  3.1407 20.467  3.3224 -0.2040787     4.571863  
1 1 1 -9  1   24 o 94.757  3.1090 86793.47   5681.66   89645.49   7925.05   83777.38   8149.82   96.258  4.2739 93.035  4.5498 3.223312       6.242318  
1 1 1 -9  1   25 o 24.358  2.2088 5776.29    1027.76   5878.07    1412.95   5661.94    1497.70   24.483  3.0546 23.987  3.3222 0.4962082      4.513041  
1 1 1 -9  1   26 f 16.280  2.3055 2610.28    704.586   2342.91    967.226   2912.59    1028.46   15.278  3.3688 17.086  3.2353 -1.807830      4.670754  
1 1 1 -9  1   27 o 49.717  2.3795 23922.15   2277.99   24209.91   3138.92   23601.94   3311.11   49.965  3.2710 49.315  3.4994 0.6497536      4.790080  
1 1 1 -9  1   28 o 57.555  2.4850 32046.06   2755.61   32304.82   3807.76   31761.54   3992.87   57.739  3.4303 57.237  3.6310 0.5016632      4.995086  
1 1 1 -9  1   29 o 82.208  2.8986 65338.23   4594.63   71877.84   6397.93   58373.77   6602.48   86.191  3.8534 77.626  4.4226 8.565765       5.865808  
1 1 1 -9  1   30 f 38.056  2.3055 14035.97   1686.49   13434.72   2326.28   14702.08   2448.52   37.156  3.2754 38.881  3.2918 -1.724709      4.643712  
1 1 1 -9  2   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  2   2  o 30.214  2.2060 8861.95    1278.31   8574.03    1795.33   9158.02    1820.54   29.627  3.1879 30.638  3.1204 -1.010603      4.460872  
1 1 1 -9  2   3  o 75.766  2.7768 55504.23   4056.09   51166.31   5723.57   59880.59   5748.88   72.678  4.0944 78.657  3.7958 -5.978935      5.583203  
1 1 1 -9  2   4  o 242.722 6.3785 569271.38  29873.34  588429.88  42237.73  550095.38  42256.83  246.698 8.8800 238.505 9.1914 8.193726       12.78035  
1 1 1 -9  2   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  2   6  o 242.040 6.3551 566072.62  29680.12  523373.81  41961.08  608824.12  41986.98  232.624 9.3594 250.950 8.6767 -18.32547      12.76258  
1 1 1 -9  2   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  2   8  o 205.070 5.4862 406362.91  21707.70  406362.91  21707.70  0.0000     0.0000    205.070 5.4862 ?       ?      0.000000       5.486212  
1 1 1 -9  2   9  o 98.638  4.5538 94148.42   8651.20   94148.42   8651.20   0.0000     0.0000    98.638  4.5538 ?       ?      0.000000       4.553821  
1 1 1 -9  2   10 o 205.189 5.4924 406834.91  21744.74  406834.91  21744.74  0.0000     0.0000    205.189 5.4924 ?       ?      0.000000       5.492391  
1 1 1 -9  2   11 o 148.767 5.9696 214047.70  17115.80  214047.70  17115.80  0.0000     0.0000    148.767 5.9696 ?       ?      0.000000       5.969585  
1 1 1 -9  2   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  2   13 o 215.102 8.1029 447410.31  33599.80  447410.31  33599.80  0.0000     0.0000    215.102 8.1029 ?       ?      0.000000       8.102872  
1 1 1 -9  2   14 f 84.351  2.9064 68784.82   4727.43   68784.82   4727.43   0.0000     0.0000    84.351  2.9064 ?       ?      0.000000       2.906401  
1 1 1 -9  2   15 o 245.794 6.4370 583767.12  30528.88  583767.12  30528.88  0.0000     0.0000    245.794 6.4370 ?       ?      0.000000       6.437009  
1 1 1 -9  2   16 o 76.305  2.7653 56295.20   4068.29   56295.20   4068.29   0.0000     0.0000    76.305  2.7653 ?       ?      0.000000       2.765349  
1 1 1 -9  2   17 o 117.547 5.0115 133662.41  11350.42  133662.41  11350.42  0.0000     0.0000    117.547 5.0115 ?       ?      0.000000       5.011521  
1 1 1 -9  2   18 o 68.588  2.6570 45493.15   3512.79   40122.79   4888.32   51227.75   5051.37   64.339  3.9533 72.748  3.6068 -8.408302      5.351340  
1 1 1 -9  2   19 o 62.971  3.5967 38413.94   4355.77   38413.94   4355.77   0.0000     0.0000    62.971  3.5967 ?       ?      0.000000       3.596727  
1 1 1 -9  2   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  2   21 o 28.498  2.2288 7889.74    1216.84   9559.51    1675.85   6027.66    1769.73   31.340  2.7983 24.693  3.8355 6.646557       4.747810  
1 1 1 -9  2   22 o 28.341  2.2031 7802.67    1196.34   7723.52    1641.83   7892.28    1746.82   28.114  3.0740 28.405  3.2424 -0.2904301     4.467928  
1 1 1 -9  2   23 o 47.112  2.3540 21485.61   2135.01   22925.91   2945.24   19890.61   3099.37   48.624  3.1535 45.245  3.5762 3.379017       4.767933  
1 1 1 -9  2   24 o 92.720  3.0667 83103.34   5483.69   83785.10   7643.77   82380.35   7871.47   93.052  4.2649 92.260  4.4308 0.7928238      6.149919  
1 1 1 -9  2   25 o 57.666  3.6099 32235.33   3999.96   0.0000     0.0000    32235.33   3999.96   ?       ?      57.666  3.6099 0.000000       3.609885  
1 1 1 -9  2   26 o 26.441  2.2029 6797.76    1114.67   7096.94    1528.90   6458.31    1628.56   26.945  2.9883 25.642  3.3702 1.303377       4.504251  
1 1 1 -9  2   27 o 31.415  2.2177 9576.82    1336.80   9572.95    1835.75   9581.18    1950.51   31.336  3.0729 31.330  3.2719 0.6544113E-02  4.488713  
1 1 1 -9  2   28 o 121.539 3.6416 142765.80  8537.78   145299.30  11946.32  140120.70  12206.37  122.564 5.0580 120.347 5.2647 2.216606       7.300686  
1 1 1 -9  2   29 o 74.639  2.7516 53866.73   3959.47   53816.31   5502.51   53920.88   5701.87   74.556  3.8345 74.622  3.9709 -0.6545258E-01 5.520100  
1 1 1 -9  2   30 o 101.081 3.2347 98761.25   6306.23   97606.48   8811.15   99973.98   9029.58   100.437 4.5545 101.648 4.6118 -1.210678      6.481704  
1 1 1 -9  3   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  3   2  o 97.841  4.5113 92632.11   8501.25   0.0000     0.0000    92632.11   8501.25   ?       ?      97.841  4.5113 0.000000       4.511320  
1 1 1 -9  3   3  o 40.080  3.2682 15615.00   2507.79   0.0000     0.0000    15615.00   2507.79   ?       ?      40.080  3.2682 0.000000       3.268236  
1 1 1 -9  3   4  o 103.967 4.6702 104585.30  9353.12   0.0000     0.0000    104585.30  9353.12   ?       ?      103.967 4.6702 0.000000       4.670238  
1 1 1 -9  3   5  o 244.703 9.0966 578999.38  42913.14  578999.38  42913.14  0.0000     0.0000    244.703 9.0966 ?       ?      0.000000       9.096573  
1 1 1 -9  3   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  3   7  o 173.827 4.7775 291984.81  16022.69  279466.09  22652.05  304520.19  22666.98  169.983 6.9148 177.462 6.6255 -7.479080      9.576653  
1 1 1 -9  3   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  3   9  o 182.149 4.9704 320610.69  17467.86  320610.69  17467.86  0.0000     0.0000    182.149 4.9704 ?       ?      0.000000       4.970367  
1 1 1 -9  3   10 f 188.139 5.1010 342041.09  18516.72  342041.09  18516.72  0.0000     0.0000    188.139 5.1010 ?       ?      0.000000       5.101004  
1 1 1 -9  3   11 o 201.321 5.4068 391644.00  21002.41  391644.00  21002.41  0.0000     0.0000    201.321 5.4068 ?       ?      0.000000       5.406839  
1 1 1 -9  3   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  3   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  3   14 o 80.311  2.8346 62357.57   4389.44   62357.57   4389.44   0.0000     0.0000    80.311  2.8346 ?       ?      0.000000       2.834567  
1 1 1 -9  3   15 o 250.596 6.5513 606797.38  31677.80  606797.38  31677.80  0.0000     0.0000    250.596 6.5513 ?       ?      0.000000       6.551252  
1 1 1 -9  3   16 f 22.718  2.2651 5033.19    980.553   5033.19    980.553   0.0000     0.0000    22.718  2.2651 ?       ?      0.000000       2.265105  
1 1 1 -9  3   17 o 92.710  4.3357 83176.43   7741.32   83176.43   7741.32   0.0000     0.0000    92.710  4.3357 ?       ?      0.000000       4.335746  
1 1 1 -9  3   18 o 87.044  2.9420 73244.63   4938.40   73244.63   4938.40   0.0000     0.0000    87.044  2.9420 ?       ?      0.000000       2.941989  
1 1 1 -9  3   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  3   20 o 116.006 4.9427 130181.00  11047.87  130181.00  11047.87  0.0000     0.0000    116.006 4.9427 ?       ?      0.000000       4.942710  
1 1 1 -9  3   21 o 88.340  2.9768 75441.24   5071.21   72579.14   7065.78   78481.77   7282.70   86.594  4.2380 90.056  4.1990 -3.462311      5.965960  
1 1 1 -9  3   22 o 78.931  2.8130 60234.21   4281.00   58751.43   5951.12   61824.42   6162.95   77.902  3.9688 79.916  4.0060 -2.014656      5.639071  
1 1 1 -9  3   23 o 65.277  2.5932 41209.74   3262.56   40909.52   4522.18   41535.64   4711.56   64.989  3.6174 65.479  3.7415 -0.4899979     5.204247  
1 1 1 -9  3   24 o 57.706  2.4891 32214.80   2767.42   33882.47   3830.07   30393.03   4003.12   59.140  3.3674 55.979  3.7241 3.161079       5.020739  
1 1 1 -9  3   25 o 50.634  2.3925 24811.63   2332.93   26256.74   3217.83   23210.42   3387.19   52.047  3.2171 48.894  3.6127 3.152172       4.837494  
1 1 1 -9  3   26 o 76.827  2.7829 57067.88   4122.17   59205.06   5720.17   54758.90   5945.63   78.211  3.7985 75.193  4.1100 3.017624       5.596499  
1 1 1 -9  3   27 o 97.248  3.1596 91415.01   5926.00   96203.09   8260.18   86337.12   8506.49   99.722  4.2992 94.442  4.6785 5.279785       6.353883  
1 1 1 -9  3   28 o 11.881  3.2473 1406.13    766.210   1406.13    766.210   0.0000     0.0000    11.881  3.2473 ?       ?      0.000000       3.247334  
1 1 1 -9  3   29 o 98.653  4.4556 94168.22   8466.95   94168.22   8466.95   0.0000     0.0000    98.653  4.4556 ?       ?      0.000000       4.455636  
1 1 1 -9  4   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  4   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  4   3  o 184.289 5.0180 328185.59  17842.54  314773.69  25213.58  341639.31  25252.79  180.405 7.2517 187.969 6.9686 -7.563736      10.05730  
1 1 1 -9  4   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  4   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  4   6  o 208.766 7.9045 421446.31  31811.21  421446.31  31811.21  0.0000     0.0000    208.766 7.9045 ?       ?      0.000000       7.904521  
1 1 1 -9  4   7  o 170.168 4.6972 279824.59  15421.66  290040.00  21807.29  269604.91  21811.76  173.189 6.5318 166.958 6.7789 6.231400       9.413676  
1 1 1 -9  4   8  o 173.346 4.7685 290374.09  15948.26  298324.00  22548.04  282415.41  22560.46  175.644 6.6594 170.882 6.8502 4.761887       9.553676  
1 1 1 -9  4   9  o 139.543 4.0318 188181.41  10853.84  188181.41  10853.84  0.0000     0.0000    139.543 4.0318 ?       ?      0.000000       4.031829  
1 1 1 -9  4   10 o 297.965 10.887 858439.81  62543.26  858439.81  62543.26  0.0000     0.0000    297.965 10.887 ?       ?      0.000000       10.88720  
1 1 1 -9  4   11 o 73.990  2.7384 52934.59   3906.10   52934.59   3906.10   0.0000     0.0000    73.990  2.7384 ?       ?      0.000000       2.738365  
1 1 1 -9  4   12 o 305.024 11.128 899590.31  65439.84  899590.31  65439.84  0.0000     0.0000    305.024 11.128 ?       ?      0.000000       11.12775  
1 1 1 -9  4   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  4   14 f 140.314 5.7030 190421.80  15421.57  190421.80  15421.57  0.0000     0.0000    140.314 5.7030 ?       ?      0.000000       5.703019  
1 1 1 -9  4   15 o 124.898 3.6977 150762.50  8909.29   150762.50  8909.29   0.0000     0.0000    124.898 3.6977 ?       ?      0.000000       3.697732  
1 1 1 -9  4   16 o 118.876 3.5712 136577.20  8189.27   136577.20  8189.27   0.0000     0.0000    118.876 3.5712 ?       ?      0.000000       3.571203  
1 1 1 -9  4   17 o 143.658 4.0913 199439.80  11339.08  199439.80  11339.08  0.0000     0.0000    143.658 4.0913 ?       ?      0.000000       4.091295  
1 1 1 -9  4   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  4   19 o 80.987  2.8325 63410.45   4423.35   63410.45   4423.35   0.0000     0.0000    80.987  2.8325 ?       ?      0.000000       2.832536  
1 1 1 -9  4   20 o 178.633 4.8601 308349.69  16750.51  308349.69  16750.51  0.0000     0.0000    178.633 4.8601 ?       ?      0.000000       4.860051  
1 1 1 -9  4   21 o 132.998 3.8559 170944.41  9893.24   170944.41  9893.24   0.0000     0.0000    132.998 3.8559 ?       ?      0.000000       3.855869  
1 1 1 -9  4   22 o 74.813  2.7191 54116.61   3921.96   54116.61   3921.96   0.0000     0.0000    74.813  2.7191 ?       ?      0.000000       2.719055  
1 1 1 -9  4   23 o 98.809  3.1555 94370.81   6013.58   94370.81   6013.58   0.0000     0.0000    98.809  3.1555 ?       ?      0.000000       3.155462  
1 1 1 -9  4   24 o 163.173 4.5160 257294.41  14217.18  257294.41  14217.18  0.0000     0.0000    163.173 4.5160 ?       ?      0.000000       4.515986  
1 1 1 -9  4   25 o 79.459  2.7973 61041.55   4285.88   61041.55   4285.88   0.0000     0.0000    79.459  2.7973 ?       ?      0.000000       2.797337  
1 1 1 -9  4   26 o 127.198 3.7347 156362.20  9164.17   156362.20  9164.17   0.0000     0.0000    127.198 3.7347 ?       ?      0.000000       3.734695  
1 1 1 -9  4   27 o 80.020  2.8136 61906.45   4341.29   61906.45   4341.29   0.0000     0.0000    80.020  2.8136 ?       ?      0.000000       2.813624  
1 1 1 -9  4   28 o 35.424  2.2148 12164.23   1507.58   12164.23   1507.58   0.0000     0.0000    35.424  2.2148 ?       ?      0.000000       2.214797  
1 1 1 -9  4   29 f 16.309  2.3677 2621.92    723.925   2621.92    723.925   0.0000     0.0000    16.309  2.3677 ?       ?      0.000000       2.367659  
1 1 1 -9  5   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  5   2  o 146.517 5.9262 207627.30  16733.84  0.0000     0.0000    207627.30  16733.84  ?       ?      146.517 5.9262 0.000000       5.926191  
1 1 1 -9  5   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  5   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  5   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  5   6  o 196.924 7.5219 375001.09  28553.49  0.0000     0.0000    375001.09  28553.49  ?       ?      196.924 7.5219 0.000000       7.521924  
1 1 1 -9  5   7  o 27.427  2.2002 7310.68    1155.64   5738.67    1632.49   8889.73    1636.14   24.111  3.6174 30.209  2.8377 -6.097572      4.597616  
1 1 1 -9  5   8  f 119.897 3.6095 138933.91  8348.17   122128.60  11806.25  155738.20  11805.93  112.330 5.4587 126.907 4.8259 -14.57632      7.286053  
1 1 1 -9  5   9  o 86.100  2.9693 71666.66   4929.90   71666.66   4929.90   0.0000     0.0000    86.100  2.9693 ?       ?      0.000000       2.969331  
1 1 1 -9  5   10 o 152.086 4.2961 223525.20  12605.54  223525.20  12605.54  0.0000     0.0000    152.086 4.2961 ?       ?      0.000000       4.296125  
1 1 1 -9  5   11 o 237.871 6.2581 546743.12  28723.24  546743.12  28723.24  0.0000     0.0000    237.871 6.2581 ?       ?      0.000000       6.258058  
1 1 1 -9  5   12 o 81.081  4.0464 63638.77   6316.06   63638.77   6316.06   0.0000     0.0000    81.081  4.0464 ?       ?      0.000000       4.046413  
1 1 1 -9  5   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  5   14 o 206.381 7.8113 411871.31  31076.86  411871.31  31076.86  0.0000     0.0000    206.381 7.8113 ?       ?      0.000000       7.811275  
1 1 1 -9  5   15 o 146.487 4.1612 207371.80  11760.04  207371.80  11760.04  0.0000     0.0000    146.487 4.1612 ?       ?      0.000000       4.161209  
1 1 1 -9  5   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  5   17 o 73.852  2.7164 52736.48   3867.56   52736.48   3867.56   0.0000     0.0000    73.852  2.7164 ?       ?      0.000000       2.716354  
1 1 1 -9  5   18 o 101.809 3.2213 100185.30  6325.64   100185.30  6325.64   0.0000     0.0000    101.809 3.2213 ?       ?      0.000000       3.221343  
1 1 1 -9  5   19 o 76.826  2.7573 57066.12   4084.35   57066.12   4084.35   0.0000     0.0000    76.826  2.7573 ?       ?      0.000000       2.757331  
1 1 1 -9  5   20 f 78.130  2.7754 59018.45   4181.05   59018.45   4181.05   0.0000     0.0000    78.130  2.7754 ?       ?      0.000000       2.775403  
1 1 1 -9  5   21 o 29.266  2.1775 8316.06    1221.87   8316.06    1221.87   0.0000     0.0000    29.266  2.1775 ?       ?      0.000000       2.177494  
1 1 1 -9  5   22 o 39.767  2.2370 15318.53   1711.04   15318.53   1711.04   0.0000     0.0000    39.767  2.2370 ?       ?      0.000000       2.236976  
1 1 1 -9  5   23 o 152.689 4.2862 225298.00  12626.45  225298.00  12626.45  0.0000     0.0000    152.689 4.2862 ?       ?      0.000000       4.286211  
1 1 1 -9  5   24 o 83.753  2.8757 67813.38   4644.48   67813.38   4644.48   0.0000     0.0000    83.753  2.8757 ?       ?      0.000000       2.875742  
1 1 1 -9  5   25 o 87.497  2.9387 74007.86   4958.65   74007.86   4958.65   0.0000     0.0000    87.497  2.9387 ?       ?      0.000000       2.938707  
1 1 1 -9  5   26 o 30.922  2.1793 9278.47    1293.07   9278.47    1293.07   0.0000     0.0000    30.922  2.1793 ?       ?      0.000000       2.179319  
1 1 1 -9  5   27 o 38.051  2.2315 14029.14   1632.63   14029.14   1632.63   0.0000     0.0000    38.051  2.2315 ?       ?      0.000000       2.231506  
1 1 1 -9  5   28 o 14.960  2.4785 2218.63    690.980   2218.63    690.980   0.0000     0.0000    14.960  2.4785 ?       ?      0.000000       2.478470  
1 1 1 -9  6   1  o 112.705 3.4673 122771.80  7537.77   130219.60  10647.91  115290.00  10672.17  116.031 4.7620 109.151 5.0768 6.879951       6.960592  
1 1 1 -9  6   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  6   3  o 189.462 7.2831 347123.59  26598.42  347123.59  26598.42  0.0000     0.0000    189.462 7.2831 ?       ?      0.000000       7.283063  
1 1 1 -9  6   4  o 49.123  2.3908 23356.30   2261.24   23412.51   3193.20   23299.77   3202.58   49.124  3.3866 49.004  3.4053 0.1202736      4.802610  
1 1 1 -9  6   5  f 61.229  2.5492 36263.59   3007.71   37550.14   4250.12   34972.87   4256.98   62.259  3.5495 60.069  3.6874 2.190063       5.118223  
1 1 1 -9  6   6  o 167.379 4.6395 270728.19  14982.53  262378.91  21190.67  279073.91  21186.33  164.706 6.6759 169.881 6.4696 -5.175552      9.296371  
1 1 1 -9  6   7  o 27.344  2.2036 7266.72    1153.79   7387.55    1631.71   7145.89    1631.71   27.482  3.1301 27.016  3.1888 0.4659863      4.468345  
1 1 1 -9  6   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  6   9  o 154.012 4.3448 229222.41  12909.90  229222.41  12909.90  0.0000     0.0000    154.012 4.3448 ?       ?      0.000000       4.344816  
1 1 1 -9  6   10 o 158.297 4.4441 242150.41  13572.36  242150.41  13572.36  0.0000     0.0000    158.297 4.4441 ?       ?      0.000000       4.444103  
1 1 1 -9  6   11 o 114.462 3.4978 126628.10  7722.87   126628.10  7722.87   0.0000     0.0000    114.462 3.4978 ?       ?      0.000000       3.497812  
1 1 1 -9  6   12 o 103.008 3.2652 102560.80  6487.35   102560.80  6487.35   0.0000     0.0000    103.008 3.2652 ?       ?      0.000000       3.265229  
1 1 1 -9  6   13 o 56.360  3.5146 30791.18   3806.31   30791.18   3806.31   0.0000     0.0000    56.360  3.5146 ?       ?      0.000000       3.514561  
1 1 1 -9  6   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  6   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  6   16 o 169.281 4.6614 276914.50  15224.27  276914.50  15224.27  0.0000     0.0000    169.281 4.6614 ?       ?      0.000000       4.661354  
1 1 1 -9  6   17 o 189.675 5.1306 347645.09  18776.29  347645.09  18776.29  0.0000     0.0000    189.675 5.1306 ?       ?      0.000000       5.130620  
1 1 1 -9  6   18 o 117.605 3.5367 133673.59  8023.52   133673.59  8023.52   0.0000     0.0000    117.605 3.5367 ?       ?      0.000000       3.536732  
1 1 1 -9  6   19 o 73.209  2.6978 51822.52   3807.74   51822.52   3807.74   0.0000     0.0000    73.209  2.6978 ?       ?      0.000000       2.697844  
1 1 1 -9  6   20 o 53.736  2.4069 27938.20   2491.39   27938.20   2491.39   0.0000     0.0000    53.736  2.4069 ?       ?      0.000000       2.406868  
1 1 1 -9  6   21 o 103.229 3.2420 102999.20  6455.18   102999.20  6455.18   0.0000     0.0000    103.229 3.2420 ?       ?      0.000000       3.242012  
1 1 1 -9  6   22 o 82.130  2.8461 65212.28   4507.47   65212.28   4507.47   0.0000     0.0000    82.130  2.8461 ?       ?      0.000000       2.846136  
1 1 1 -9  6   23 o 42.931  2.2764 17846.64   1880.60   17846.64   1880.60   0.0000     0.0000    42.931  2.2764 ?       ?      0.000000       2.276424  
1 1 1 -9  6   24 o 70.372  2.6454 47886.12   3588.80   47886.12   3588.80   0.0000     0.0000    70.372  2.6454 ?       ?      0.000000       2.645425  
1 1 1 -9  6   25 o 110.900 3.3945 118868.50  7261.53   118868.50  7261.53   0.0000     0.0000    110.900 3.3945 ?       ?      0.000000       3.394531  
1 1 1 -9  6   26 o 77.568  2.7710 58172.75   4144.25   58172.75   4144.25   0.0000     0.0000    77.568  2.7710 ?       ?      0.000000       2.770968  
1 1 1 -9  6   27 o 25.483  2.2057 6317.42    1074.80   6317.42    1074.80   0.0000     0.0000    25.483  2.2057 ?       ?      0.000000       2.205665  
1 1 1 -9  6   28 o 52.593  2.4114 26765.20   2442.74   26765.20   2442.74   0.0000     0.0000    52.593  2.4114 ?       ?      0.000000       2.411439  
1 1 1 -9  7   1  o 197.212 7.5303 376096.91  28627.06  0.0000     0.0000    376096.91  28627.06  ?       ?      197.212 7.5303 0.000000       7.530296  
1 1 1 -9  7   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  7   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  7   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  7   5  o 68.719  2.6666 45667.34   3532.09   43582.76   4993.98   47753.83   4996.27   67.071  3.8720 70.227  3.6970 -3.155838      5.353475  
1 1 1 -9  7   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  7   7  o 220.767 5.8650 470949.69  24983.26  439779.41  35338.41  502096.31  35324.92  213.238 8.5989 227.889 8.0391 -14.65103      11.77153  
1 1 1 -9  7   8  o 186.241 5.0609 335175.59  18185.82  350616.50  25739.05  319783.69  25698.26  190.424 7.0110 181.834 7.3331 8.590088       10.14543  
1 1 1 -9  7   9  o 236.032 6.2304 538325.12  28374.97  538325.12  28374.97  0.0000     0.0000    236.032 6.2304 ?       ?      0.000000       6.230379  
1 1 1 -9  7   10 o 161.966 4.5235 253505.50  14135.27  253505.50  14135.27  0.0000     0.0000    161.966 4.5235 ?       ?      0.000000       4.523510  
1 1 1 -9  7   11 o 68.789  2.6633 45760.29   3531.36   45760.29   3531.36   0.0000     0.0000    68.789  2.6633 ?       ?      0.000000       2.663263  
1 1 1 -9  7   12 o 107.263 3.3529 111205.90  6936.91   111205.90  6936.91   0.0000     0.0000    107.263 3.3529 ?       ?      0.000000       3.352880  
1 1 1 -9  7   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  7   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  7   15 o 87.612  4.1933 74288.78   7074.41   74288.78   7074.41   0.0000     0.0000    87.612  4.1933 ?       ?      0.000000       4.193323  
1 1 1 -9  7   16 o 163.875 4.5430 259512.50  14363.67  259512.50  14363.67  0.0000     0.0000    163.875 4.5430 ?       ?      0.000000       4.542996  
1 1 1 -9  7   17 o 114.432 3.4774 126560.00  7675.79   126560.00  7675.79   0.0000     0.0000    114.432 3.4774 ?       ?      0.000000       3.477358  
1 1 1 -9  7   18 o 113.762 3.4622 125081.80  7597.50   125081.80  7597.50   0.0000     0.0000    113.762 3.4622 ?       ?      0.000000       3.462186  
1 1 1 -9  7   19 o 79.666  2.8121 61360.46   4319.65   61360.46   4319.65   0.0000     0.0000    79.666  2.8121 ?       ?      0.000000       2.812070  
1 1 1 -9  7   20 o 40.361  2.2533 15778.84   1749.39   15778.84   1749.39   0.0000     0.0000    40.361  2.2533 ?       ?      0.000000       2.253313  
1 1 1 -9  7   21 o 90.760  3.0061 79627.05   5261.63   79627.05   5261.63   0.0000     0.0000    90.760  3.0061 ?       ?      0.000000       3.006060  
1 1 1 -9  7   22 o 42.696  2.2709 17651.99   1865.74   17651.99   1865.74   0.0000     0.0000    42.696  2.2709 ?       ?      0.000000       2.270931  
1 1 1 -9  7   23 o 36.425  2.2173 12859.05   1552.34   12859.05   1552.34   0.0000     0.0000    36.425  2.2173 ?       ?      0.000000       2.217271  
1 1 1 -9  7   24 o 16.622  2.2720 2717.41    710.231   2717.41    710.231   0.0000     0.0000    16.622  2.2720 ?       ?      0.000000       2.271974  
1 1 1 -9  7   25 o 99.509  3.1713 95711.10   6086.54   95711.10   6086.54   0.0000     0.0000    99.509  3.1713 ?       ?      0.000000       3.171281  
1 1 1 -9  7   26 o 24.401  2.2347 5797.31    1041.38   5797.31    1041.38   0.0000     0.0000    24.401  2.2347 ?       ?      0.000000       2.234723  
1 1 1 -9  7   27 o 23.506  2.2502 5384.35    1009.05   5384.35    1009.05   0.0000     0.0000    23.506  2.2502 ?       ?      0.000000       2.250212  
1 1 1 -9  8   1  o 110.247 3.4274 117478.00  7288.40   114636.20  10332.37  120292.30  10282.53  108.847 4.9281 111.511 4.7859 -2.664467      6.869582  
1 1 1 -9  8   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  8   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  8   4  o 150.586 4.2712 219138.80  12408.61  228416.80  17551.57  209867.41  17545.29  153.689 5.9246 147.296 6.1817 6.392761       8.562364  
1 1 1 -9  8   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  8   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  8   7  o 158.046 4.4321 241384.80  13514.38  236139.00  19115.06  246627.59  19109.38  156.252 6.3478 159.696 6.2080 -3.443527      8.878862  
1 1 1 -9  8   8  o 127.192 3.7640 156350.50  9235.58   157937.59  13080.36  154772.70  13041.88  127.782 5.3122 126.491 5.3510 1.290649       7.540023  
1 1 1 -9  8   9  o 104.206 4.6846 105065.50  9403.30   105065.50  9403.30   0.0000     0.0000    104.206 4.6846 ?       ?      0.000000       4.684581  
1 1 1 -9  8   10 o 155.917 4.3922 234925.91  13212.20  234925.91  13212.20  0.0000     0.0000    155.917 4.3922 ?       ?      0.000000       4.392230  
1 1 1 -9  8   11 o 176.793 4.8509 302033.19  16546.62  302033.19  16546.62  0.0000     0.0000    176.793 4.8509 ?       ?      0.000000       4.850944  
1 1 1 -9  8   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  8   13 o 82.699  2.8892 66118.89   4607.23   66118.89   4607.23   0.0000     0.0000    82.699  2.8892 ?       ?      0.000000       2.889217  
1 1 1 -9  8   14 o 66.770  3.7356 43183.61   4797.77   43183.61   4797.77   0.0000     0.0000    66.770  3.7356 ?       ?      0.000000       3.735631  
1 1 1 -9  8   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  8   16 o 34.211  3.1566 11397.75   2062.01   11397.75   2062.01   0.0000     0.0000    34.211  3.1566 ?       ?      0.000000       3.156560  
1 1 1 -9  8   17 o 136.881 5.6124 181223.41  14804.72  181223.41  14804.72  0.0000     0.0000    136.881 5.6124 ?       ?      0.000000       5.612418  
1 1 1 -9  8   18 o 56.220  2.4436 30577.36   2646.79   30577.36   2646.79   0.0000     0.0000    56.220  2.4436 ?       ?      0.000000       2.443645  
1 1 1 -9  8   19 o 47.194  2.3266 21558.53   2113.91   21558.53   2113.91   0.0000     0.0000    47.194  2.3266 ?       ?      0.000000       2.326566  
1 1 1 -9  8   20 f 83.986  2.8827 68190.59   4668.61   68190.59   4668.61   0.0000     0.0000    83.986  2.8827 ?       ?      0.000000       2.882672  
1 1 1 -9  8   21 o 81.383  2.8365 64031.54   4451.32   64031.54   4451.32   0.0000     0.0000    81.383  2.8365 ?       ?      0.000000       2.836547  
1 1 1 -9  8   22 o 56.957  2.4473 31383.33   2685.71   31383.33   2685.71   0.0000     0.0000    56.957  2.4473 ?       ?      0.000000       2.447343  
1 1 1 -9  8   23 o 43.302  2.2838 18156.30   1903.12   18156.30   1903.12   0.0000     0.0000    43.302  2.2838 ?       ?      0.000000       2.283829  
1 1 1 -9  8   24 o 71.478  2.6699 49402.44   3678.98   49402.44   3678.98   0.0000     0.0000    71.478  2.6699 ?       ?      0.000000       2.669870  
1 1 1 -9  8   25 o 12.821  2.5475 1643.65    608.534   1643.65    608.534   0.0000     0.0000    12.821  2.5475 ?       ?      0.000000       2.547459  
1 1 1 -9  8   26 f 19.096  2.2844 3571.34    825.744   3571.34    825.744   0.0000     0.0000    19.096  2.2844 ?       ?      0.000000       2.284429  
1 1 1 -9  8   27 o 49.628  2.3778 23837.10   2272.32   23837.10   2272.32   0.0000     0.0000    49.628  2.3778 ?       ?      0.000000       2.377804  
1 1 1 -9  9   1  o 69.903  2.6967 47253.37   3633.58   46463.42   5162.19   48029.07   5115.43   69.259  3.8749 70.425  3.7750 -1.166245      5.409748  
1 1 1 -9  9   2  o 264.672 9.7733 677344.00  49869.21  0.0000     0.0000    677344.00  49869.21  ?       ?      264.672 9.7733 0.000000       9.773281  
1 1 1 -9  9   3  o 200.290 7.6354 387925.41  29479.75  387925.41  29479.75  0.0000     0.0000    200.290 7.6354 ?       ?      0.000000       7.635389  
1 1 1 -9  9   4  o 255.447 9.4642 630954.50  46608.15  0.0000     0.0000    630954.50  46608.15  ?       ?      255.447 9.4642 0.000000       9.464168  
1 1 1 -9  9   5  o 217.726 5.7957 458064.50  24347.92  453525.19  34439.75  462600.31  34426.57  216.564 8.2497 218.726 8.1644 -2.162338      11.60672  
1 1 1 -9  9   6  o 190.510 5.1631 350713.41  18978.28  366243.00  26861.66  335235.31  26817.07  194.622 7.1590 186.177 7.4738 8.444962       10.34933  
1 1 1 -9  9   7  o 215.306 5.7372 447938.69  23833.92  450770.31  33718.50  445111.41  33694.03  215.910 8.1010 214.547 8.1469 1.363174       11.48901  
1 1 1 -9  9   8  o 212.003 5.6524 434302.09  23121.63  467418.91  32718.53  401264.59  32679.36  219.880 7.7171 203.682 8.3254 16.19795       11.35191  
1 1 1 -9  9   9  o 125.539 3.7319 152313.70  9037.71   150023.50  12797.89  154591.91  12764.67  124.532 5.3338 126.422 5.2396 -1.889206      7.476824  
1 1 1 -9  9   10 o 193.881 5.2500 363236.09  19639.29  363236.09  19639.29  0.0000     0.0000    193.881 5.2500 ?       ?      0.000000       5.250016  
1 1 1 -9  9   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  9   12 o 253.242 6.6251 619682.81  32373.41  619682.81  32373.41  0.0000     0.0000    253.242 6.6251 ?       ?      0.000000       6.625149  
1 1 1 -9  9   13 o 173.813 4.7761 291937.69  16016.82  291937.69  16016.82  0.0000     0.0000    173.813 4.7761 ?       ?      0.000000       4.776141  
1 1 1 -9  9   14 o 105.354 4.7091 107391.60  9556.90   107391.60  9556.90   0.0000     0.0000    105.354 4.7091 ?       ?      0.000000       4.709060  
1 1 1 -9  9   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  9   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  9   17 o 184.582 5.0030 329228.81  17817.59  329228.81  17817.59  0.0000     0.0000    184.582 5.0030 ?       ?      0.000000       5.002997  
1 1 1 -9  9   18 o 72.407  2.6911 50694.95   3756.56   50694.95   3756.56   0.0000     0.0000    72.407  2.6911 ?       ?      0.000000       2.691128  
1 1 1 -9  9   19 o 39.529  2.2500 15136.86   1710.56   15136.86   1710.56   0.0000     0.0000    39.529  2.2500 ?       ?      0.000000       2.250035  
1 1 1 -9  9   20 o 73.977  2.7091 52914.76   3863.85   52914.76   3863.85   0.0000     0.0000    73.977  2.7091 ?       ?      0.000000       2.709117  
1 1 1 -9  9   21 o 42.409  2.2675 17416.11   1850.31   17416.11   1850.31   0.0000     0.0000    42.409  2.2675 ?       ?      0.000000       2.267468  
1 1 1 -9  9   22 o 46.182  2.3134 20646.30   2056.73   20646.30   2056.73   0.0000     0.0000    46.182  2.3134 ?       ?      0.000000       2.313430  
1 1 1 -9  9   23 o 57.240  2.4513 31695.70   2703.42   31695.70   2703.42   0.0000     0.0000    57.240  2.4513 ?       ?      0.000000       2.451250  
1 1 1 -9  9   24 o 90.282  3.0046 78792.02   5231.34   78792.02   5231.34   0.0000     0.0000    90.282  3.0046 ?       ?      0.000000       3.004607  
1 1 1 -9  9   25 o 86.444  2.9377 72238.31   4897.06   72238.31   4897.06   0.0000     0.0000    86.444  2.9377 ?       ?      0.000000       2.937676  
1 1 1 -9  9   26 o 61.192  2.5269 36218.12   2979.76   36218.12   2979.76   0.0000     0.0000    61.192  2.5269 ?       ?      0.000000       2.526931  
1 1 1 -9  10  1  o 283.798 10.424 778759.81  57035.84  778759.81  57035.84  0.0000     0.0000    283.798 10.424 ?       ?      0.000000       10.42432  
1 1 1 -9  10  2  o 140.712 4.0618 191346.59  11026.22  197230.91  15624.48  185508.91  15562.55  142.805 5.6767 138.483 5.8321 4.322067       8.138721  
1 1 1 -9  10  3  o 57.800  2.5199 32321.03   2806.10   38096.33   3982.87   26628.80   3954.12   62.725  3.2996 52.366  3.9388 10.35897       5.138213  
1 1 1 -9  10  4  o 169.933 4.7019 279053.19  15415.58  278053.50  21804.54  280052.19  21797.32  169.562 6.6717 170.172 6.6454 -0.6102905     9.416631  
1 1 1 -9  10  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  10  6  o 148.534 4.2290 213207.41  12118.49  200012.09  17153.26  226356.30  17123.05  143.789 6.1917 152.997 5.8057 -9.208252      8.487847  
1 1 1 -9  10  7  o 214.884 5.7302 446188.50  23758.44  444185.81  33623.99  448185.50  33575.09  214.323 8.1384 215.289 8.0898 -0.9660339     11.47513  
1 1 1 -9  10  8  o 138.201 5.6803 184737.30  15128.01  184737.30  15128.01  0.0000     0.0000    138.201 5.6803 ?       ?      0.000000       5.680254  
1 1 1 -9  10  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  10  10 o 108.923 3.4066 114673.60  7157.11   114673.60  7157.11   0.0000     0.0000    108.923 3.4066 ?       ?      0.000000       3.406614  
1 1 1 -9  10  11 o 281.018 7.2914 763061.19  39537.39  763061.19  39537.39  0.0000     0.0000    281.018 7.2914 ?       ?      0.000000       7.291413  
1 1 1 -9  10  12 o 179.150 4.9051 310140.00  16954.35  310140.00  16954.35  0.0000     0.0000    179.150 4.9051 ?       ?      0.000000       4.905056  
1 1 1 -9  10  13 o 132.147 3.8677 168767.20  9859.90   168767.20  9859.90   0.0000     0.0000    132.147 3.8677 ?       ?      0.000000       3.867693  
1 1 1 -9  10  14 o 131.493 3.8466 167101.30  9757.69   167101.30  9757.69   0.0000     0.0000    131.493 3.8466 ?       ?      0.000000       3.846627  
1 1 1 -9  10  15 o 91.819  4.3474 81590.45   7686.96   81590.45   7686.96   0.0000     0.0000    91.819  4.3474 ?       ?      0.000000       4.347369  
1 1 1 -9  10  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  10  17 o 28.678  3.0765 8032.55    1677.22   8032.55    1677.22   0.0000     0.0000    28.678  3.0765 ?       ?      0.000000       3.076479  
1 1 1 -9  10  18 o 37.723  2.2294 13788.51   1616.87   13788.51   1616.87   0.0000     0.0000    37.723  2.2294 ?       ?      0.000000       2.229379  
1 1 1 -9  10  19 o 124.273 3.6816 149257.80  8825.95   149257.80  8825.95   0.0000     0.0000    124.273 3.6816 ?       ?      0.000000       3.681564  
1 1 1 -9  10  20 o 127.347 3.7423 156731.09  9193.71   156731.09  9193.71   0.0000     0.0000    127.347 3.7423 ?       ?      0.000000       3.742330  
1 1 1 -9  10  21 o 74.743  2.7295 54015.93   3933.24   54015.93   3933.24   0.0000     0.0000    74.743  2.7295 ?       ?      0.000000       2.729471  
1 1 1 -9  10  22 o 77.093  2.7682 57463.71   4114.67   57463.71   4114.67   0.0000     0.0000    77.093  2.7682 ?       ?      0.000000       2.768173  
1 1 1 -9  10  23 o 25.590  2.2212 6370.67    1086.81   6370.67    1086.81   0.0000     0.0000    25.590  2.2212 ?       ?      0.000000       2.221164  
1 1 1 -9  10  24 o 119.574 3.5791 138186.20  8255.56   138186.20  8255.56   0.0000     0.0000    119.574 3.5791 ?       ?      0.000000       3.579051  
1 1 1 -9  10  25 o 25.818  2.2105 6483.54    1091.56   6483.54    1091.56   0.0000     0.0000    25.818  2.2105 ?       ?      0.000000       2.210503  
1 1 1 -9  11  1  o 246.247 6.4642 585925.62  30714.30  571062.00  43436.53  600789.12  43436.62  243.011 9.2725 249.273 9.0379 -6.262405      12.94851  
1 1 1 -9  11  2  o 184.938 5.0445 330503.09  17999.89  309901.19  25471.85  351052.81  25439.57  178.996 7.3845 190.546 6.9247 -11.55029      10.12339  
1 1 1 -9  11  3  o 304.129 11.114 894322.81  65167.10  0.0000     0.0000    894322.81  65167.10  ?       ?      304.129 11.114 0.000000       11.11405  
1 1 1 -9  11  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  11  5  f 166.429 4.6250 267665.19  14850.61  273194.09  21016.06  262151.09  20987.85  168.079 6.4867 164.636 6.6145 3.442322       9.264406  
1 1 1 -9  11  6  o 93.150  3.0962 83877.69   5562.14   70709.81   7869.65   97021.51   7862.46   85.440  4.7886 100.156 4.0734 -14.71606      6.286774  
1 1 1 -9  11  7  o 142.889 5.8206 197477.91  16028.27  197477.91  16028.27  0.0000     0.0000    142.889 5.8206 ?       ?      0.000000       5.820600  
1 1 1 -9  11  8  o 191.408 7.3370 354288.41  27071.00  0.0000     0.0000    354288.41  27071.00  ?       ?      191.408 7.3370 0.000000       7.337020  
1 1 1 -9  11  9  o 205.487 5.5090 408017.81  21842.15  411982.59  30930.05  404073.81  30849.03  206.411 7.7731 204.415 7.8289 1.995773       11.03240  
1 1 1 -9  11  10 o 74.076  2.7764 53059.69   3964.75   53059.69   3964.75   0.0000     0.0000    74.076  2.7764 ?       ?      0.000000       2.776372  
1 1 1 -9  11  11 o 213.010 5.6864 438437.00  23371.09  438437.00  23371.09  0.0000     0.0000    213.010 5.6864 ?       ?      0.000000       5.686418  
1 1 1 -9  11  12 o 80.256  2.8591 62274.37   4424.31   62274.37   4424.31   0.0000     0.0000    80.256  2.8591 ?       ?      0.000000       2.859113  
1 1 1 -9  11  13 o 110.994 3.4335 119073.00  7350.94   119073.00  7350.94   0.0000     0.0000    110.994 3.4335 ?       ?      0.000000       3.433495  
1 1 1 -9  11  14 o 70.342  2.6892 47847.70   3646.37   47847.70   3646.37   0.0000     0.0000    70.342  2.6892 ?       ?      0.000000       2.689169  
1 1 1 -9  11  15 o 169.433 4.6718 277413.50  15272.07  277413.50  15272.07  0.0000     0.0000    169.433 4.6718 ?       ?      0.000000       4.671799  
1 1 1 -9  11  16 o 33.891  3.2021 11189.68   2070.92   11189.68   2070.92   0.0000     0.0000    33.891  3.2021 ?       ?      0.000000       3.202104  
1 1 1 -9  11  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  11  18 o 72.378  3.7749 50721.43   5258.17   50721.43   5258.17   0.0000     0.0000    72.378  3.7749 ?       ?      0.000000       3.774874  
1 1 1 -9  11  19 o 60.544  2.5098 35455.29   2928.18   35455.29   2928.18   0.0000     0.0000    60.544  2.5098 ?       ?      0.000000       2.509820  
1 1 1 -9  11  20 o 34.192  2.2009 11335.76   1445.58   11335.76   1445.58   0.0000     0.0000    34.192  2.2009 ?       ?      0.000000       2.200892  
1 1 1 -9  11  21 o 42.121  2.2784 17181.88   1846.47   17181.88   1846.47   0.0000     0.0000    42.121  2.2784 ?       ?      0.000000       2.278404  
1 1 1 -9  11  22 o 33.465  2.2135 10860.95   1422.50   10860.95   1422.50   0.0000     0.0000    33.465  2.2135 ?       ?      0.000000       2.213528  
1 1 1 -9  11  23 o 40.363  2.2761 15781.45   1767.02   15781.45   1767.02   0.0000     0.0000    40.363  2.2761 ?       ?      0.000000       2.276091  
1 1 1 -9  11  24 o 45.849  2.3273 20350.70   2054.00   20350.70   2054.00   0.0000     0.0000    45.849  2.3273 ?       ?      0.000000       2.327350  
1 1 1 -9  12  1  o 282.090 7.3163 768892.81  39823.74  721237.62  56315.09  816562.12  56323.46  273.090 10.699 290.626 10.050 -17.53616      14.67889  
1 1 1 -9  12  2  o 252.764 6.6170 617342.19  32272.24  667397.12  45647.38  567320.50  45632.30  262.747 9.0093 242.193 9.7763 20.55402       13.29452  
1 1 1 -9  12  3  o 255.156 6.6773 629085.12  32874.91  663102.31  46500.14  595091.31  46484.14  261.892 9.2083 248.061 9.7221 13.83086       13.39070  
1 1 1 -9  12  4  f 55.990  2.5062 30331.18   2703.02   21928.17   3838.97   38592.86   3806.55   47.466  4.2323 63.142  3.1314 -15.67637      5.264796  
1 1 1 -9  12  5  o 88.893  4.3165 76481.78   7388.12   76481.78   7388.12   0.0000     0.0000    88.893  4.3165 ?       ?      0.000000       4.316547  
1 1 1 -9  12  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  12  7  o 61.501  2.5734 36586.60   3049.76   31156.79   4323.73   41962.89   4302.37   56.664  3.9764 65.835  3.3954 -9.170540      5.228783  
1 1 1 -9  12  8  o 186.902 5.0816 337559.50  18325.05  339095.41  25942.84  336030.09  25888.32  187.258 7.1871 186.408 7.2049 0.8502502      10.17668  
1 1 1 -9  12  9  o 261.568 6.8272 661094.88  34457.38  658400.12  48768.07  663781.38  48692.20  260.943 9.6943 262.011 9.6394 -1.067688      13.67106  
1 1 1 -9  12  10 o 90.366  3.0612 78942.42   5334.58   78942.42   5334.58   0.0000     0.0000    90.366  3.0612 ?       ?      0.000000       3.061200  
1 1 1 -9  12  11 o 155.795 4.3903 234559.30  13195.96  234559.30  13195.96  0.0000     0.0000    155.795 4.3903 ?       ?      0.000000       4.390262  
1 1 1 -9  12  12 o 46.304  2.3768 20757.53   2118.30   20757.53   2118.30   0.0000     0.0000    46.304  2.3768 ?       ?      0.000000       2.376822  
1 1 1 -9  12  13 o 16.315  2.3181 2621.78    709.831   2621.78    709.831   0.0000     0.0000    16.315  2.3181 ?       ?      0.000000       2.318060  
1 1 1 -9  12  14 o 218.582 5.8112 461674.91  24509.14  461674.91  24509.14  0.0000     0.0000    218.582 5.8112 ?       ?      0.000000       5.811242  
1 1 1 -9  12  15 f 146.906 4.1854 208560.91  11862.07  208560.91  11862.07  0.0000     0.0000    146.906 4.1854 ?       ?      0.000000       4.185365  
1 1 1 -9  12  16 o 34.230  2.2156 11361.57   1456.79   11361.57   1456.79   0.0000     0.0000    34.230  2.2156 ?       ?      0.000000       2.215613  
1 1 1 -9  12  17 o 107.243 4.7734 111274.90  9861.37   111274.90  9861.37   0.0000     0.0000    107.243 4.7734 ?       ?      0.000000       4.773404  
1 1 1 -9  12  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  12  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  12  20 o 157.717 6.2076 240562.00  18870.49  240562.00  18870.49  0.0000     0.0000    157.717 6.2076 ?       ?      0.000000       6.207618  
1 1 1 -9  12  21 o 34.061  2.2177 11249.73   1450.83   11249.73   1450.83   0.0000     0.0000    34.061  2.2177 ?       ?      0.000000       2.217691  
1 1 1 -9  12  22 o 87.723  2.9609 74391.77   5008.89   74391.77   5008.89   0.0000     0.0000    87.723  2.9609 ?       ?      0.000000       2.960868  
1 1 1 -9  12  23 o 7.3136  2.4208 489.365    397.996   489.365    397.996   0.0000     0.0000    7.3136  2.4208 ?       ?      0.000000       2.420841  
1 1 1 -9  12  24 o 22.242  2.2202 4824.70    940.959   4824.70    940.959   0.0000     0.0000    22.242  2.2202 ?       ?      0.000000       2.220210  
1 1 1 -9  13  1  o 255.670 6.6911 631621.62  33009.16  672088.12  46674.92  591130.50  46689.08  263.664 9.1805 247.230 9.7982 16.43365       13.42707  
1 1 1 -9  13  2  o 102.640 3.2779 101830.30  6489.09   98219.56   9181.61   105433.80  9172.30   100.744 4.7324 104.394 4.5606 -3.649788      6.572289  
1 1 1 -9  13  3  o 126.711 3.7662 155171.30  9205.98   132178.70  13011.02  178222.00  13027.43  116.856 5.7834 135.765 4.9771 -18.90982      7.630152  
1 1 1 -9  13  4  o 108.010 4.8055 112872.30  9998.80   112872.30  9998.80   0.0000     0.0000    108.010 4.8055 ?       ?      0.000000       4.805545  
1 1 1 -9  13  5  f 89.479  4.3027 77490.62   7413.35   0.0000     0.0000    77490.62   7413.35   ?       ?      89.479  4.3027 0.000000       4.302652  
1 1 1 -9  13  6  o 43.381  2.3621 18225.43   1971.47   18434.55   2804.66   18021.18   2771.79   43.564  3.3596 43.070  3.3589 0.4940834      4.750721  
1 1 1 -9  13  7  o 121.802 3.6831 143385.91  8653.54   127361.00  12284.90  159168.20  12191.56  114.712 5.5620 128.294 4.9298 -13.58256      7.432277  
1 1 1 -9  13  8  o 269.678 7.0163 702722.62  36510.04  720489.88  51689.97  685033.38  51576.22  272.982 9.8209 266.162 10.052 6.819214       14.05325  
1 1 1 -9  13  9  o 243.434 9.0706 573011.12  42568.16  573011.12  42568.16  0.0000     0.0000    243.434 9.0706 ?       ?      0.000000       9.070579  
1 1 1 -9  13  10 o 98.191  3.2034 93197.70   6066.48   93197.70   6066.48   0.0000     0.0000    98.191  3.2034 ?       ?      0.000000       3.203440  
1 1 1 -9  13  11 o 131.909 3.8752 168161.20  9861.26   168161.20  9861.26   0.0000     0.0000    131.909 3.8752 ?       ?      0.000000       3.875233  
1 1 1 -9  13  12 o 34.063  2.2654 11253.56   1481.81   11253.56   1481.81   0.0000     0.0000    34.063  2.2654 ?       ?      0.000000       2.265431  
1 1 1 -9  13  13 o 44.349  2.3461 19045.31   2002.28   19045.31   2002.28   0.0000     0.0000    44.349  2.3461 ?       ?      0.000000       2.346143  
1 1 1 -9  13  14 o 23.465  2.2444 5365.44    1004.71   5365.44    1004.71   0.0000     0.0000    23.465  2.2444 ?       ?      0.000000       2.244410  
1 1 1 -9  13  15 o 120.350 3.6236 139986.00  8412.35   139986.00  8412.35   0.0000     0.0000    120.350 3.6236 ?       ?      0.000000       3.623571  
1 1 1 -9  13  16 o 96.893  3.1497 90748.44   5885.95   90748.44   5885.95   0.0000     0.0000    96.893  3.1497 ?       ?      0.000000       3.149736  
1 1 1 -9  13  17 o 64.756  2.5841 40555.65   3225.11   40555.65   3225.11   0.0000     0.0000    64.756  2.5841 ?       ?      0.000000       2.584090  
1 1 1 -9  13  18 o 83.093  2.8742 66748.93   4605.25   66748.93   4605.25   0.0000     0.0000    83.093  2.8742 ?       ?      0.000000       2.874189  
1 1 1 -9  13  19 o 34.443  3.2405 11556.84   2130.16   11556.84   2130.16   0.0000     0.0000    34.443  3.2405 ?       ?      0.000000       3.240469  
1 1 1 -9  13  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  13  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  13  22 f 41.535  3.1770 16755.93   2529.05   16755.93   2529.05   0.0000     0.0000    41.535  3.1770 ?       ?      0.000000       3.177014  
1 1 1 -9  13  23 o 14.163  2.3216 1987.75    613.029   1987.75    613.029   0.0000     0.0000    14.163  2.3216 ?       ?      0.000000       2.321606  
1 1 1 -9  14  1  o 157.461 4.4279 239601.30  13451.32  255292.00  19009.20  223864.91  19036.92  162.486 6.0685 152.124 6.4949 10.36211       8.888757  
1 1 1 -9  14  2  o 198.098 7.5671 379483.50  28896.18  379483.50  28896.18  0.0000     0.0000    198.098 7.5671 ?       ?      0.000000       7.567109  
1 1 1 -9  14  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  14  4  o 349.162 8.9396 1177983.00 60230.88  1006771.00 85181.77  1349175.00 85176.88  322.607 13.704 373.609 11.820 -51.00159      18.09704  
1 1 1 -9  14  5  o 195.240 5.2857 368347.41  19911.59  318121.31  28168.46  418507.81  28150.03  181.329 8.0641 208.068 7.0156 -26.73886      10.68868  
1 1 1 -9  14  6  o 238.097 6.2778 547782.12  28840.98  541125.88  40817.17  554418.88  40757.51  236.559 8.9507 239.455 8.8287 -2.896591      12.57227  
1 1 1 -9  14  7  o 254.569 6.6693 626193.88  32759.58  619772.12  46379.24  632588.00  46279.02  253.169 9.5029 255.781 9.3848 -2.612167      13.35583  
1 1 1 -9  14  8  o 53.458  2.4816 27654.27   2555.00   24770.74   3652.96   30415.94   3574.94   50.508  3.7723 56.026  3.3189 -5.517868      5.024474  
1 1 1 -9  14  9  o 156.166 6.2629 235867.59  18849.87  235867.59  18849.87  0.0000     0.0000    156.166 6.2629 ?       ?      0.000000       6.262895  
1 1 1 -9  14  10 o 147.096 4.2154 209103.09  11962.47  209103.09  11962.47  0.0000     0.0000    147.096 4.2154 ?       ?      0.000000       4.215385  
1 1 1 -9  14  11 f 53.203  2.4663 27390.75   2527.09   27390.75   2527.09   0.0000     0.0000    53.203  2.4663 ?       ?      0.000000       2.466258  
1 1 1 -9  14  12 o 202.211 5.4375 395114.31  21214.87  395114.31  21214.87  0.0000     0.0000    202.211 5.4375 ?       ?      0.000000       5.437514  
1 1 1 -9  14  13 o 63.148  2.5860 38569.32   3146.97   38569.32   3146.97   0.0000     0.0000    63.148  2.5860 ?       ?      0.000000       2.585979  
1 1 1 -9  14  14 o 184.189 5.0223 327832.00  17848.18  327832.00  17848.18  0.0000     0.0000    184.189 5.0223 ?       ?      0.000000       5.022331  
1 1 1 -9  14  15 o 78.878  2.8332 60154.95   4308.78   60154.95   4308.78   0.0000     0.0000    78.878  2.8332 ?       ?      0.000000       2.833182  
1 1 1 -9  14  16 o 44.847  2.3308 19473.43   2011.78   19473.43   2011.78   0.0000     0.0000    44.847  2.3308 ?       ?      0.000000       2.330812  
1 1 1 -9  14  17 o 85.553  2.9308 70758.66   4835.19   70758.66   4835.19   0.0000     0.0000    85.553  2.9308 ?       ?      0.000000       2.930826  
1 1 1 -9  14  18 o 68.743  2.6449 45697.68   3504.68   45697.68   3504.68   0.0000     0.0000    68.743  2.6449 ?       ?      0.000000       2.644862  
1 1 1 -9  14  19 o 62.557  2.5486 37850.00   3072.46   37850.00   3072.46   0.0000     0.0000    62.557  2.5486 ?       ?      0.000000       2.548554  
1 1 1 -9  14  20 o 123.375 3.6699 147107.70  8734.18   147107.70  8734.18   0.0000     0.0000    123.375 3.6699 ?       ?      0.000000       3.669860  
1 1 1 -9  14  21 o 60.623  2.5164 35548.79   2939.72   35548.79   2939.72   0.0000     0.0000    60.623  2.5164 ?       ?      0.000000       2.516418  
1 1 1 -9  14  22 o 50.363  2.3845 24547.18   2312.63   24547.18   2312.63   0.0000     0.0000    50.363  2.3845 ?       ?      0.000000       2.384496  
1 1 1 -9  15  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  15  2  o 202.476 7.7126 396440.50  30103.20  0.0000     0.0000    396440.50  30103.20  ?       ?      202.476 7.7126 0.000000       7.712646  
1 1 1 -9  15  3  o 165.231 4.5996 263826.41  14662.88  246112.09  20725.56  281578.09  20747.36  159.507 6.7434 170.649 6.3063 -11.14212      9.232732  
1 1 1 -9  15  4  o 317.898 8.1803 976481.00  50179.48  972121.50  70963.70  980840.62  70965.29  317.081 11.608 318.503 11.556 -1.422577      16.38001  
1 1 1 -9  15  5  o 124.655 3.7302 150179.59  8969.74   135888.30  12690.84  164445.20  12679.44  118.499 5.5611 130.402 5.0443 -11.90387      7.508070  
1 1 1 -9  15  6  o 186.723 5.0857 336913.50  18321.97  333764.81  25937.53  340049.41  25884.91  185.776 7.2434 187.523 7.1608 -1.746674      10.18545  
1 1 1 -9  15  7  o 70.131  2.7067 47562.02   3659.04   46288.80   5194.79   48815.69   5154.76   69.127  3.9072 71.002  3.7729 -1.874863      5.431462  
1 1 1 -9  15  8  o 312.513 8.0470 943680.69  48525.50  947753.62  68683.84  939621.69  68567.16  313.084 11.379 311.735 11.409 1.348938       16.11298  
1 1 1 -9  15  9  o 92.903  3.1198 83435.23   5589.44   83435.23   5589.44   0.0000     0.0000    92.903  3.1198 ?       ?      0.000000       3.119787  
1 1 1 -9  15  10 o 152.919 4.3482 225980.50  12827.95  225980.50  12827.95  0.0000     0.0000    152.919 4.3482 ?       ?      0.000000       4.348190  
1 1 1 -9  15  11 o 139.369 4.0465 187714.80  10879.55  187714.80  10879.55  0.0000     0.0000    139.369 4.0465 ?       ?      0.000000       4.046458  
1 1 1 -9  15  12 o 145.888 4.1878 205682.41  11786.56  205682.41  11786.56  0.0000     0.0000    145.888 4.1878 ?       ?      0.000000       4.187813  
1 1 1 -9  15  13 f 122.270 3.6884 144489.70  8699.50   144489.70  8699.50   0.0000     0.0000    122.270 3.6884 ?       ?      0.000000       3.688418  
1 1 1 -9  15  14 o 41.336  2.3192 16551.03   1844.00   16551.03   1844.00   0.0000     0.0000    41.336  2.3192 ?       ?      0.000000       2.319243  
1 1 1 -9  15  15 o 15.748  2.2751 2444.39    671.885   2444.39    671.885   0.0000     0.0000    15.748  2.2751 ?       ?      0.000000       2.275057  
1 1 1 -9  15  16 o 29.561  2.2376 8486.49    1267.93   8486.49    1267.93   0.0000     0.0000    29.561  2.2376 ?       ?      0.000000       2.237578  
1 1 1 -9  15  17 o 50.545  2.3910 24724.33   2327.27   24724.33   2327.27   0.0000     0.0000    50.545  2.3910 ?       ?      0.000000       2.390960  
1 1 1 -9  15  18 o 73.106  2.7168 51677.95   3829.01   51677.95   3829.01   0.0000     0.0000    73.106  2.7168 ?       ?      0.000000       2.716815  
1 1 1 -9  15  19 o 70.792  2.6789 48460.53   3655.82   48460.53   3655.82   0.0000     0.0000    70.792  2.6789 ?       ?      0.000000       2.678898  
1 1 1 -9  15  20 f 49.908  2.3855 24106.45   2292.56   24106.45   2292.56   0.0000     0.0000    49.908  2.3855 ?       ?      0.000000       2.385495  
1 1 1 -9  15  21 o 44.340  2.3293 19036.45   1987.60   19036.45   1987.60   0.0000     0.0000    44.340  2.3293 ?       ?      0.000000       2.329332  
1 1 1 -9  16  1  o 262.329 9.6977 665406.62  49045.49  665406.62  49045.49  0.0000     0.0000    262.329 9.6977 ?       ?      0.000000       9.697738  
1 1 1 -9  16  2  o 45.225  2.3830 19804.66   2073.92   17700.60   2916.16   21957.91   2950.06   42.666  3.5719 47.577  3.2299 -4.911449      4.815693  
1 1 1 -9  16  3  o 53.562  2.4750 27761.37   2553.22   23615.31   3596.03   31976.20   3625.74   49.307  3.8059 57.452  3.2815 -8.145336      5.025247  
1 1 1 -9  16  4  o 147.659 4.2146 210705.00  12006.09  186095.70  16970.43  235365.09  16987.94  138.680 6.3534 156.022 5.6473 -17.34264      8.500446  
1 1 1 -9  16  5  o 152.321 4.3172 224218.00  12686.85  201339.91  17941.78  247096.70  17942.03  144.255 6.4567 159.862 5.8213 -15.60735      8.693457  
1 1 1 -9  16  6  o 207.415 5.5682 415713.09  22284.02  360723.19  31532.88  470574.00  31495.86  193.094 8.4767 220.633 7.4023 -27.53853      11.25382  
1 1 1 -9  16  7  o 124.764 3.7311 150442.00  8979.84   140974.91  12725.67  159831.50  12673.31  120.705 5.4734 128.555 5.1149 -7.849754      7.491377  
1 1 1 -9  16  8  o 128.484 3.8022 159542.80  9423.98   156571.20  13375.78  162471.91  13279.77  127.220 5.4569 129.606 5.3169 -2.385262      7.618861  
1 1 1 -9  16  9  o 120.326 3.6507 139932.20  8473.59   139932.20  8473.59   0.0000     0.0000    120.326 3.6507 ?       ?      0.000000       3.650742  
1 1 1 -9  16  10 o 194.532 5.2703 365680.91  19781.24  365680.91  19781.24  0.0000     0.0000    194.532 5.2703 ?       ?      0.000000       5.270261  
1 1 1 -9  16  11 o 110.999 3.4527 119084.40  7392.22   119084.40  7392.22   0.0000     0.0000    110.999 3.4527 ?       ?      0.000000       3.452677  
1 1 1 -9  16  12 o 14.700  2.3459 2138.73    643.620   2138.73    643.620   0.0000     0.0000    14.700  2.3459 ?       ?      0.000000       2.345948  
1 1 1 -9  16  13 o 57.345  2.5148 31814.97   2778.27   31814.97   2778.27   0.0000     0.0000    57.345  2.5148 ?       ?      0.000000       2.514800  
1 1 1 -9  16  14 o 69.351  2.6905 46511.89   3596.65   46511.89   3596.65   0.0000     0.0000    69.351  2.6905 ?       ?      0.000000       2.690525  
1 1 1 -9  16  15 o 73.508  2.7449 52248.05   3889.81   52248.05   3889.81   0.0000     0.0000    73.508  2.7449 ?       ?      0.000000       2.744919  
1 1 1 -9  16  16 o 22.454  2.2520 4917.40    963.397   4917.40    963.397   0.0000     0.0000    22.454  2.2520 ?       ?      0.000000       2.252047  
1 1 1 -9  16  17 o 6.8486  2.4238 390.718    400.611   390.718    400.611   0.0000     0.0000    6.8486  2.4238 ?       ?      0.000000       2.423835  
1 1 1 -9  16  18 o 59.994  2.5275 34816.35   2921.83   34816.35   2921.83   0.0000     0.0000    59.994  2.5275 ?       ?      0.000000       2.527511  
1 1 1 -9  16  19 o 86.397  2.9617 72162.24   4934.31   72162.24   4934.31   0.0000     0.0000    86.397  2.9617 ?       ?      0.000000       2.961688  
1 1 1 -9  16  20 o 46.966  2.3664 21353.58   2139.42   21353.58   2139.42   0.0000     0.0000    46.966  2.3664 ?       ?      0.000000       2.366368  
1 1 1 -9  17  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  17  2  o 122.054 5.1950 144108.59  12217.31  144108.59  12217.31  0.0000     0.0000    122.054 5.1950 ?       ?      0.000000       5.195032  
1 1 1 -9  17  3  o 139.230 4.0344 187339.50  10836.29  183341.20  15308.17  191355.20  15341.53  137.673 5.7704 140.660 5.6592 -2.986420      8.082378  
1 1 1 -9  17  4  o 128.126 3.8000 158654.59  9392.29   146318.20  13276.65  171013.50  13288.76  122.970 5.6054 132.980 5.1844 -10.00992      7.635348  
1 1 1 -9  17  5  o 100.802 3.2524 98218.70   6323.19   98556.06   8942.25   97881.30   8942.44   100.923 4.6001 100.576 4.6163 0.3475418      6.516996  
1 1 1 -9  17  6  o 151.558 4.3031 221976.30  12581.98  196647.70  17810.20  247210.70  17777.07  142.559 6.4861 159.901 5.7662 -17.34186      8.678624  
1 1 1 -9  17  7  o 35.506  2.2875 12223.65   1560.17   10277.66   2205.91   14171.43   2206.92   32.428  3.5821 38.191  3.0168 -5.763035      4.683177  
1 1 1 -9  17  8  o 63.693  2.5974 39237.65   3188.16   38616.34   4536.31   39844.09   4481.68   63.129  3.7376 64.134  3.6333 -1.005150      5.212568  
1 1 1 -9  17  9  o 83.937  2.9532 68115.54   4779.63   68115.54   4779.63   0.0000     0.0000    83.937  2.9532 ?       ?      0.000000       2.953160  
1 1 1 -9  17  10 o 56.628  2.5138 31025.78   2742.27   31025.78   2742.27   0.0000     0.0000    56.628  2.5138 ?       ?      0.000000       2.513794  
1 1 1 -9  17  11 o 64.531  2.6226 40276.52   3261.54   40276.52   3261.54   0.0000     0.0000    64.531  2.6226 ?       ?      0.000000       2.622593  
1 1 1 -9  17  12 o 28.171  2.2304 7711.30    1203.53   7711.30    1203.53   0.0000     0.0000    28.171  2.2304 ?       ?      0.000000       2.230372  
1 1 1 -9  17  13 o 38.228  2.2892 14161.94   1682.28   14161.94   1682.28   0.0000     0.0000    38.228  2.2892 ?       ?      0.000000       2.289177  
1 1 1 -9  17  14 o 59.489  2.5171 34233.64   2885.22   34233.64   2885.22   0.0000     0.0000    59.489  2.5171 ?       ?      0.000000       2.517059  
1 1 1 -9  17  15 f 85.797  4.2349 71252.99   6995.20   71252.99   6995.20   0.0000     0.0000    85.797  4.2349 ?       ?      0.000000       4.234884  
1 1 1 -9  17  16 o 39.391  2.2710 15032.33   1720.29   15032.33   1720.29   0.0000     0.0000    39.391  2.2710 ?       ?      0.000000       2.271036  
1 1 1 -9  17  17 o 88.313  2.9780 75395.74   5071.77   75395.74   5071.77   0.0000     0.0000    88.313  2.9780 ?       ?      0.000000       2.978002  
1 1 1 -9  17  18 o 59.253  3.4818 34018.80   3966.65   34018.80   3966.65   0.0000     0.0000    59.253  3.4818 ?       ?      0.000000       3.481778  
1 1 1 -9  17  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  18  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  18  2  o 240.942 8.9715 561338.62  41672.40  561338.62  41672.40  0.0000     0.0000    240.942 8.9715 ?       ?      0.000000       8.971524  
1 1 1 -9  18  3  o 41.175  2.3413 16423.91   1854.11   16364.40   2594.42   16486.03   2650.69   41.034  3.3017 41.183  3.3621 -0.1483078     4.712201  
1 1 1 -9  18  4  o 199.821 5.3839 385831.00  20757.48  385906.81  29331.40  385754.91  29379.69  199.768 7.6168 199.728 7.6309 0.3991699E-01  10.78179  
1 1 1 -9  18  5  o 23.967  2.2744 5596.59    1040.14   4462.71    1450.97   6795.23    1491.83   21.194  3.6784 26.360  2.9829 -5.166113      4.735866  
1 1 1 -9  18  6  o 96.470  3.1632 89960.89   5885.16   81911.87   8329.64   97983.80   8316.12   91.983  4.7047 100.643 4.2885 -8.660240      6.365981  
1 1 1 -9  18  7  f 133.734 3.9135 172844.91  10096.44  163450.59  14300.72  182181.09  14256.41  129.979 5.7110 137.252 5.3890 -7.272156      7.852216  
1 1 1 -9  18  8  f 35.925  2.2678 12511.78   1565.32   12628.75   2228.73   12397.92   2198.97   36.019  3.2386 35.687  3.2255 0.3321953      4.570755  
1 1 1 -9  18  9  o 83.944  2.9495 68125.56   4774.12   68125.56   4774.12   0.0000     0.0000    83.944  2.9495 ?       ?      0.000000       2.949526  
1 1 1 -9  18  10 o 93.675  3.1156 84824.83   5628.37   84824.83   5628.37   0.0000     0.0000    93.675  3.1156 ?       ?      0.000000       3.115557  
1 1 1 -9  18  11 o 51.836  2.4382 26002.59   2433.96   26002.59   2433.96   0.0000     0.0000    51.836  2.4382 ?       ?      0.000000       2.438224  
1 1 1 -9  18  12 o 33.216  2.2562 10702.54   1438.68   10702.54   1438.68   0.0000     0.0000    33.216  2.2562 ?       ?      0.000000       2.256192  
1 1 1 -9  18  13 o 51.823  2.4152 25988.59   2410.50   25988.59   2410.50   0.0000     0.0000    51.823  2.4152 ?       ?      0.000000       2.415196  
1 1 1 -9  18  14 o 102.940 3.2533 102423.50  6459.38   102423.50  6459.38   0.0000     0.0000    102.940 3.2533 ?       ?      0.000000       3.253296  
1 1 1 -9  18  15 f 10.160  3.1054 997.108    665.638   997.108    665.638   0.0000     0.0000    10.160  3.1054 ?       ?      0.000000       3.105362  
1 1 1 -9  18  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  18  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  18  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  19  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  19  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  19  3  o 57.814  2.5208 32336.65   2807.75   33719.07   3930.56   30896.20   4012.22   58.992  3.4654 56.444  3.7011 2.547131       5.070250  
1 1 1 -9  19  4  o 127.023 3.7505 155935.09  9190.29   124057.20  12949.34  188286.80  13045.24  113.191 5.9447 139.556 4.8477 -26.36462      7.670691  
1 1 1 -9  19  5  o 43.846  2.3385 18616.31   1972.98   16086.42   2761.13   21255.72   2820.25   40.661  3.5519 46.813  3.1377 -6.151703      4.739269  
1 1 1 -9  19  6  o 41.965  2.3182 17056.54   1871.44   16365.19   2627.85   17768.01   2665.79   41.032  3.3453 42.773  3.2516 -1.740921      4.665144  
1 1 1 -9  19  7  o 67.934  2.6489 44631.16   3468.54   42055.62   4900.37   47217.00   4910.16   65.882  3.8686 69.832  3.6536 -3.950516      5.321163  
1 1 1 -9  19  8  o 17.344  2.2710 2954.37    742.404   2954.37    742.404   0.0000     0.0000    17.344  2.2710 ?       ?      0.000000       2.270968  
1 1 1 -9  19  9  o 114.953 3.5150 127716.90  7794.05   127716.90  7794.05   0.0000     0.0000    114.953 3.5150 ?       ?      0.000000       3.514980  
1 1 1 -9  19  10 o 38.131  2.2920 14090.60   1680.05   14090.60   1680.05   0.0000     0.0000    38.131  2.2920 ?       ?      0.000000       2.292032  
1 1 1 -9  19  11 o 22.832  2.2152 5081.23    964.494   5081.23    964.494   0.0000     0.0000    22.832  2.2152 ?       ?      0.000000       2.215157  
1 1 1 -9  19  12 o 41.232  2.2782 16466.31   1807.01   16466.31   1807.01   0.0000     0.0000    41.232  2.2782 ?       ?      0.000000       2.278172  
1 1 1 -9  19  13 o 23.445  2.1480 5352.15    961.765   5352.15    961.765   0.0000     0.0000    23.445  2.1480 ?       ?      0.000000       2.148021  
1 1 1 -9  19  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  19  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  19  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  19  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  20  1  o 58.556  3.6370 33236.74   4092.61   0.0000     0.0000    33236.74   4092.61   ?       ?      58.556  3.6370 0.000000       3.637026  
1 1 1 -9  20  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  20  3  o 101.129 3.2422 98855.13   6323.85   97026.02   8879.75   100737.60  9008.18   100.135 4.6041 102.037 4.5831 -1.902191      6.496379  
1 1 1 -9  20  4  o 36.592  2.2807 12979.24   1603.66   13145.94   2230.61   12800.90   2307.17   36.761  3.1731 36.257  3.3323 0.5035667      4.601321  
1 1 1 -9  20  5  o 93.350  3.0821 84236.56   5548.78   74680.58   7799.21   94031.26   7896.02   87.822  4.6147 98.594  4.1563 -10.77165      6.210463  
1 1 1 -9  20  6  o 101.934 3.2437 100433.80  6377.39   91608.06   8979.91   109414.80  9058.60   97.284  4.7945 106.356 4.4199 -9.072639      6.520956  
1 1 1 -9  20  7  o 18.705  2.2044 3425.30    781.015   3732.40    1089.58   3100.75    1120.10   19.434  2.9996 17.620  3.4150 1.813646       4.545358  
1 1 1 -9  20  8  o 27.987  2.2326 7611.41    1196.70   7611.41    1196.70   0.0000     0.0000    27.987  2.2326 ?       ?      0.000000       2.232605  
1 1 1 -9  20  9  o 58.822  2.5166 33470.95   2852.15   33470.95   2852.15   0.0000     0.0000    58.822  2.5166 ?       ?      0.000000       2.516579  
1 1 1 -9  20  10 o 89.679  3.0103 77744.57   5206.04   77744.57   5206.04   0.0000     0.0000    89.679  3.0103 ?       ?      0.000000       3.010257  
1 1 1 -9  20  11 o 38.194  2.2350 14134.14   1641.31   14134.14   1641.31   0.0000     0.0000    38.194  2.2350 ?       ?      0.000000       2.234967  
1 1 1 -9  20  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  20  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  20  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  20  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  21  1  o 78.547  2.8193 59650.64   4269.62   51771.77   5971.17   67893.30   6107.47   73.100  4.2481 83.767  3.7852 -10.66704      5.689762  
1 1 1 -9  21  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  21  3  o 96.038  4.4125 89248.10   8161.93   89248.10   8161.93   0.0000     0.0000    96.038  4.4125 ?       ?      0.000000       4.412488  
1 1 1 -9  21  4  o 72.024  2.7002 50161.16   3749.21   40159.64   5234.08   60700.64   5373.01   64.351  4.2352 79.208  3.5213 -14.85664      5.507886  
1 1 1 -9  21  5  o 37.864  2.2597 13892.96   1644.84   13275.01   2292.53   14548.53   2361.30   36.936  3.2470 38.685  3.1890 -1.749016      4.551097  
1 1 1 -9  21  6  o 35.402  2.2431 12150.46   1525.68   10635.15   2115.49   13792.87   2202.41   33.016  3.3648 37.671  3.0535 -4.654560      4.543764  
1 1 1 -9  21  7  o 58.454  2.4953 33053.62   2810.44   35565.63   3949.30   30476.30   4000.31   60.595  3.3883 56.057  3.7161 4.538208       5.028971  
1 1 1 -9  21  8  o 66.885  2.6341 43264.00   3395.79   43264.00   3395.79   0.0000     0.0000    66.885  2.6341 ?       ?      0.000000       2.634115  
1 1 1 -9  21  9  o 39.856  2.2854 15389.26   1751.72   15389.26   1751.72   0.0000     0.0000    39.856  2.2854 ?       ?      0.000000       2.285407  
1 1 1 -9  21  10 o 21.646  3.1047 4616.76    1260.76   4616.76    1260.76   0.0000     0.0000    21.646  3.1047 ?       ?      0.000000       3.104734  
1 1 1 -9  21  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  21  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  21  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  21  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  22  1  f 44.109  2.3658 18840.63   2007.86   18855.79   2807.68   18824.76   2872.52   44.065  3.3238 44.022  3.4053 0.4269791E-01  4.758549  
1 1 1 -9  22  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  22  3  o 55.572  3.4832 29937.15   3719.45   29937.15   3719.45   0.0000     0.0000    55.572  3.4832 ?       ?      0.000000       3.483250  
1 1 1 -9  22  4  o 76.443  2.7873 56500.23   4107.85   54546.19   5744.02   58545.82   5877.04   75.054  3.9771 77.767  3.9259 -2.713074      5.588383  
1 1 1 -9  22  5  o 29.869  2.2431 8663.13    1284.45   9002.01    1795.73   8308.12    1837.98   30.375  3.1049 29.144  3.3250 1.231100       4.549307  
1 1 1 -9  22  6  o 47.794  2.3684 22111.01   2179.23   23073.87   3047.97   21104.06   3116.98   48.775  3.2544 46.620  3.4873 2.154911       4.769983  
1 1 1 -9  22  7  o 21.961  2.2719 4706.85    949.664   4706.85    949.664   0.0000     0.0000    21.961  2.2719 ?       ?      0.000000       2.271938  
1 1 1 -9  22  8  o 39.174  2.2854 14868.67   1721.44   14868.67   1721.44   0.0000     0.0000    39.174  2.2854 ?       ?      0.000000       2.285360  
1 1 1 -9  22  9  o 63.505  3.5822 39065.08   4375.41   39065.08   4375.41   0.0000     0.0000    63.505  3.5822 ?       ?      0.000000       3.582193  
1 1 1 -9  22  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  22  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  22  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  23  1  o 39.829  2.3394 15370.78   1791.50   17520.81   2518.60   13168.87   2548.80   42.485  3.0909 36.750  3.6390 5.734688       4.774503  
1 1 1 -9  23  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  23  3  o 48.398  3.3686 22727.69   3128.91   22727.69   3128.91   0.0000     0.0000    48.398  3.3686 ?       ?      0.000000       3.368637  
1 1 1 -9  23  4  o 59.898  2.5364 34705.85   2927.40   37576.85   4082.12   31666.16   4200.33   62.289  3.4064 57.138  3.8286 5.151073       5.124663  
1 1 1 -9  23  5  o 91.384  3.0450 80728.36   5366.38   80920.20   7528.05   80530.16   7651.88   91.444  4.2747 91.219  4.3562 0.2249832      6.103233  
1 1 1 -9  23  6  o 25.614  2.2159 6382.39    1085.32   6192.16    1517.15   6581.79    1553.25   25.121  3.1998 25.915  3.1695 -0.7942905     4.503791  
1 1 1 -9  23  7  o 43.597  2.3363 18406.22   1959.84   18406.22   1959.84   0.0000     0.0000    43.597  2.3363 ?       ?      0.000000       2.336253  
1 1 1 -9  23  8  o 24.027  3.0503 5664.00    1383.51   5664.00    1383.51   0.0000     0.0000    24.027  3.0503 ?       ?      0.000000       3.050321  
1 1 1 -9  23  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  23  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  23  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  24  1  o 45.128  2.3962 19720.06   2080.87   19192.77   2875.29   20299.95   3015.29   44.455  3.3743 45.722  3.4401 -1.266556      4.818767  
1 1 1 -9  24  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  24  3  o 70.087  2.6874 47502.55   3630.79   47714.43   5056.87   47277.13   5216.27   70.195  3.7438 69.864  3.8814 0.3308258      5.392711  
1 1 1 -9  24  4  o 52.826  2.4455 27003.77   2488.10   34921.30   3476.20   18686.73   3562.82   60.062  3.0065 43.784  4.2677 16.27850       5.220334  
1 1 1 -9  24  5  o 83.633  2.9086 67620.70   4690.58   75672.21   6572.11   59261.25   6696.61   88.441  3.8571 78.214  4.4518 10.22766       5.890359  
1 1 1 -9  24  6  o 11.782  3.2514 1380.85    763.939   1380.85    763.939   0.0000     0.0000    11.782  3.2514 ?       ?      0.000000       3.251379  
1 1 1 -9  24  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  24  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  24  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  25  1  o 61.303  2.5868 36352.54   3055.57   38635.82   4242.62   33891.80   4404.39   63.159  3.4919 59.117  3.8792 4.041306       5.219402  
1 1 1 -9  25  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  25  3  o 68.814  2.6676 45793.16   3538.35   45532.93   4924.03   46071.01   5087.97   68.568  3.7326 68.967  3.8352 -0.3995132     5.351713  
1 1 1 -9  25  4  o 47.703  2.3695 22026.93   2176.00   23338.98   3022.16   20614.50   3135.62   49.059  3.2075 46.068  3.5519 2.990540       4.785777  
1 1 1 -9  25  5  o 16.321  2.3771 2626.39    727.257   2422.96    997.866   2856.87    1062.13   15.538  3.4185 16.902  3.3722 -1.364222      4.801892  
1 1 1 -9  25  6  o 50.081  2.3965 24274.20   2311.14   24274.20   2311.14   0.0000     0.0000    50.081  2.3965 ?       ?      0.000000       2.396528  
1 1 1 -9  25  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  26  1  o 34.626  2.3170 11628.80   1540.47   9985.44    2110.53   13502.54   2253.62   31.969  3.4742 37.261  3.1617 -5.291212      4.697507  
1 1 1 -9  26  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -9  26  3  o 20.628  2.2937 4159.78    898.333   5592.81    1254.19   2650.05    1287.32   23.907  2.7676 16.252  4.1019 7.654655       4.948224  
1 1 1 -9  26  4  o 36.461  2.2654 12886.19   1587.24   13049.47   2199.86   12708.88   2292.40   36.627  3.1403 36.126  3.3230 0.5010567      4.572020  
1 1 1 -9  26  5  f 31.550  3.1062 9704.82    1868.07   9704.82    1868.07   0.0000     0.0000    31.550  3.1062 ?       ?      0.000000       3.106181  
1 1 1 -9  27  1  o 40.707  2.3457 16054.08   1836.27   14602.45   2536.49   17652.69   2661.81   38.737  3.4259 42.633  3.2577 -3.895992      4.727514  
1 1 1 -9  27  2  o 39.763  3.2628 15369.78   2483.52   15369.78   2483.52   0.0000     0.0000    39.763  3.2628 ?       ?      0.000000       3.262829  
1 1 1 -9  27  3  o 21.529  2.2949 4526.24    939.460   4373.99    1311.54   4686.67    1346.34   21.024  3.3419 21.785  3.3037 -0.7605495     4.699229  
1 1 1 -8  -24 10 o 9.9881  3.2091 936.088    701.979   936.088    701.979   0.0000     0.0000    9.9881  3.2091 ?       ?      0.000000       3.209090  
1 1 1 -8  -24 11 o 13.061  2.5956 1705.76    631.640   1705.76    631.640   0.0000     0.0000    13.061  2.5956 ?       ?      0.000000       2.595586  
1 1 1 -8  -24 12 o 8.7235  2.7623 721.218    521.623   721.218    521.623   0.0000     0.0000    8.7235  2.7623 ?       ?      0.000000       2.762299  
1 1 1 -8  -24 13 o 12.873  3.4995 1652.06    892.635   1652.06    892.635   0.0000     0.0000    12.873  3.4995 ?       ?      0.000000       3.499460  
1 1 1 -8  -24 14 o 26.062  2.2833 6608.75    1137.59   6855.12    1577.76   6342.01    1641.73   26.458  3.1496 25.397  3.4352 1.060360       4.660542  
1 1 1 -8  -24 15 o 28.553  2.2877 7922.74    1250.92   9113.31    1734.23   6631.45    1806.10   30.577  2.9744 25.944  3.7103 4.632938       4.755354  
1 1 1 -8  -24 16 o 7.5745  3.0335 258.299    673.638   1382.11    1272.09   -179.6606  794.125   12.579  4.3279 7.0569  3.0820 5.521600       5.313089  
1 1 1 -8  -24 17 o 22.734  2.7092 5061.38    1166.05   7358.62    1826.80   3481.85    1514.78   27.378  3.5376 18.617  4.2998 8.761112       5.568056  
1 1 1 -8  -24 18 o 14.058  3.2728 1985.32    871.830   2914.55    1627.33   1611.24    1032.51   17.125  4.7529 12.862  3.8542 4.263574       6.119251  
1 1 1 -8  -23 5  o 4.7853  2.1181 -134.9595  386.841   -134.9595  386.841   0.0000     0.0000    4.7853  2.1181 ?       ?      0.000000       2.118119  
1 1 1 -8  -23 6  o 19.771  2.5024 3834.87    934.087   3834.87    934.087   0.0000     0.0000    19.771  2.5024 ?       ?      0.000000       2.502366  
1 1 1 -8  -23 7  o 39.929  2.3676 15449.19   1817.48   15449.19   1817.48   0.0000     0.0000    39.929  2.3676 ?       ?      0.000000       2.367579  
1 1 1 -8  -23 8  o 6.2983  2.4721 217.576    438.962   217.576    438.962   0.0000     0.0000    6.2983  2.4721 ?       ?      0.000000       2.472089  
1 1 1 -8  -23 9  f 30.484  2.2760 9022.89    1330.20   9022.89    1330.20   0.0000     0.0000    30.484  2.2760 ?       ?      0.000000       2.275975  
1 1 1 -8  -23 10 o 16.125  2.4426 2567.72    736.854   2567.72    736.854   0.0000     0.0000    16.125  2.4426 ?       ?      0.000000       2.442570  
1 1 1 -8  -23 11 o 12.247  2.6371 1504.50    605.266   1504.50    605.266   0.0000     0.0000    12.247  2.6371 ?       ?      0.000000       2.637063  
1 1 1 -8  -23 12 o 12.219  2.6563 1497.85    608.873   1497.85    608.873   0.0000     0.0000    12.219  2.6563 ?       ?      0.000000       2.656271  
1 1 1 -8  -23 13 o 13.884  2.5517 1920.52    658.983   1521.62    927.740   2326.73    936.204   12.446  3.6342 15.231  3.2799 -2.785252      4.895416  
1 1 1 -8  -23 14 o 23.672  2.5601 5474.02    1151.74   7171.70    1738.50   4146.10    1537.56   27.040  3.4045 20.363  4.0525 6.676958       5.292788  
1 1 1 -8  -23 15 o 8.1039  3.0068 483.947    626.149   1577.25    1187.22   62.642     736.984   12.972  4.1739 7.3371  3.0795 5.634948       5.186959  
1 1 1 -8  -23 16 o 13.378  3.1993 1798.11    815.429   3313.02    1377.21   980.352    1011.86   18.167  4.0309 10.865  3.8515 7.301502       5.575121  
1 1 1 -8  -23 17 o 18.458  2.9130 3370.24    1003.96   5059.65    1648.44   2374.10    1265.80   22.565  3.9252 15.423  4.1564 7.141960       5.716877  
1 1 1 -8  -23 18 o 25.590  2.5912 6388.15    1262.94   8515.52    1951.22   4854.32    1656.81   29.490  3.4939 22.077  4.0347 7.413649       5.337197  
1 1 1 -8  -23 19 o 20.399  2.7813 4092.48    1067.18   5312.16    1733.31   3347.86    1354.32   23.121  4.0282 18.268  3.9537 4.852301       5.644329  
1 1 1 -8  -23 20 o 14.172  3.2382 2017.48    866.861   2968.26    1533.05   1570.61    1051.02   17.226  4.5437 12.754  3.9028 4.471815       5.989772  
1 1 1 -8  -23 21 o 11.259  3.1680 1256.47    717.680   846.218    1421.45   1396.84    831.435   11.639  4.4818 11.903  3.4301 -0.2634878     5.643788  
1 1 1 -8  -23 22 f 16.165  3.2454 2613.92    977.916   3936.62    1774.92   2037.39    1171.82   19.795  4.7113 14.343  4.0524 5.452321       6.214415  
1 1 1 -8  -22 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -22 3  o 8.2020  2.7027 618.117    496.259   618.117    496.259   0.0000     0.0000    8.2020  2.7027 ?       ?      0.000000       2.702727  
1 1 1 -8  -22 4  o 17.893  2.4565 3149.51    826.454   3149.51    826.454   0.0000     0.0000    17.893  2.4565 ?       ?      0.000000       2.456465  
1 1 1 -8  -22 5  o 15.985  2.5436 2528.70    758.950   2528.70    758.950   0.0000     0.0000    15.985  2.5436 ?       ?      0.000000       2.543602  
1 1 1 -8  -22 6  o 43.281  2.3740 18142.93   1976.71   18142.93   1976.71   0.0000     0.0000    43.281  2.3740 ?       ?      0.000000       2.373986  
1 1 1 -8  -22 7  o 18.344  2.4953 3309.14    861.092   3309.14    861.092   0.0000     0.0000    18.344  2.4953 ?       ?      0.000000       2.495327  
1 1 1 -8  -22 8  o 12.425  2.5738 1546.29    597.269   1546.29    597.269   0.0000     0.0000    12.425  2.5738 ?       ?      0.000000       2.573825  
1 1 1 -8  -22 9  o 13.176  2.6297 1736.29    645.703   1736.29    645.703   0.0000     0.0000    13.176  2.6297 ?       ?      0.000000       2.629680  
1 1 1 -8  -22 10 o 28.273  2.2574 7768.02    1222.33   7768.02    1222.33   0.0000     0.0000    28.273  2.2574 ?       ?      0.000000       2.257377  
1 1 1 -8  -22 11 o 10.234  2.9563 1031.88    616.896   1031.88    616.896   0.0000     0.0000    10.234  2.9563 ?       ?      0.000000       2.956262  
1 1 1 -8  -22 12 o 15.446  2.4670 2361.28    711.125   2634.60    990.504   2070.55    1021.58   16.227  3.2738 14.370  3.6689 1.857116       4.917167  
1 1 1 -8  -22 13 o 15.674  2.4662 2430.06    721.906   2405.40    1005.06   2456.35    1037.58   15.479  3.4503 15.640  3.5204 -0.1614399     4.929289  
1 1 1 -8  -22 14 o 23.805  2.2838 5522.22    1037.07   5805.93    1434.05   5211.17    1501.56   24.321  3.1253 22.970  3.4950 1.351395       4.688563  
1 1 1 -8  -22 15 o 10.503  2.7363 1104.71    560.519   1346.64    797.112   868.071    788.347   11.682  3.3560 9.9416  3.4075 1.740902       4.782665  
1 1 1 -8  -22 16 o 6.2746  2.4354 234.163    422.170   444.866    620.812   52.905     575.803   7.9473  2.9849 6.4965  2.7241 1.450751       4.041022  
1 1 1 -8  -22 17 o 27.648  2.2719 7431.23    1202.41   8405.12    1673.32   6391.50    1728.96   29.351  2.9939 25.474  3.6160 3.877237       4.694547  
1 1 1 -8  -22 18 o 11.013  2.7555 1217.21    584.548   842.687    825.257   1594.31    828.102   9.9529  3.4824 12.627  3.3436 -2.674137      4.827739  
1 1 1 -8  -22 19 o 5.6945  2.3450 88.720     415.902   -49.5859   596.148   219.867    580.513   6.3291  2.7170 7.0229  2.8149 -0.6937323     3.912219  
1 1 1 -8  -22 20 o 14.238  2.6527 2020.97    702.570   1946.16    983.822   2098.82    1003.64   13.940  3.6221 14.460  3.6063 -0.5204248     5.111271  
1 1 1 -8  -22 21 o 13.573  2.5033 1835.59    631.983   2301.99    836.211   1214.33    965.099   15.180  2.9588 11.477  3.7684 3.702678       4.791203  
1 1 1 -8  -22 22 o 26.642  2.5014 6914.29    1271.97   8996.53    1885.00   5173.56    1723.50   30.348  3.2677 22.805  4.0623 7.543304       5.213467  
1 1 1 -8  -22 23 o 30.248  2.4699 8893.66    1430.25   12115.46   2093.17   6072.06    1958.85   35.286  3.1033 24.726  4.2557 10.55930       5.266960  
1 1 1 -8  -22 24 o 6.3853  2.7104 1.9483     581.437   57.631     1358.32   -10.5434   643.358   9.8550  4.1610 6.6839  2.8446 3.171134       5.040442  
1 1 1 -8  -21 1  o 5.6779  2.3059 118.860    395.234   118.860    395.234   0.0000     0.0000    5.6779  2.3059 ?       ?      0.000000       2.305871  
1 1 1 -8  -21 2  o 3.9117  1.6639 -2.7065    219.909   -2.7065    219.909   0.0000     0.0000    3.9117  1.6639 ?       ?      0.000000       1.663881  
1 1 1 -8  -21 3  o 4.2627  1.9125 -158.1831  326.619   -158.1831  326.619   0.0000     0.0000    4.2627  1.9125 ?       ?      0.000000       1.912493  
1 1 1 -8  -21 4  o 46.819  3.4881 21283.40   3131.13   21283.40   3131.13   0.0000     0.0000    46.819  3.4881 ?       ?      0.000000       3.488069  
1 1 1 -8  -21 5  o 30.111  3.1438 8850.11    1801.21   8850.11    1801.21   0.0000     0.0000    30.111  3.1438 ?       ?      0.000000       3.143776  
1 1 1 -8  -21 6  o 5.6099  2.3320 63.082     416.604   63.082     416.604   0.0000     0.0000    5.6099  2.3320 ?       ?      0.000000       2.331977  
1 1 1 -8  -21 7  o 7.3445  2.5307 470.203    435.024   470.203    435.024   0.0000     0.0000    7.3445  2.5307 ?       ?      0.000000       2.530718  
1 1 1 -8  -21 8  o 41.908  2.3143 17010.57   1865.79   17010.57   1865.79   0.0000     0.0000    41.908  2.3143 ?       ?      0.000000       2.314319  
1 1 1 -8  -21 9  o 38.283  2.3426 14204.81   1723.67   14204.81   1723.67   0.0000     0.0000    38.283  2.3426 ?       ?      0.000000       2.342628  
1 1 1 -8  -21 10 o 28.090  2.3534 7672.64    1264.94   7672.64    1264.94   0.0000     0.0000    28.090  2.3534 ?       ?      0.000000       2.353377  
1 1 1 -8  -21 11 o 39.039  3.1701 14813.56   2369.50   14813.56   2369.50   0.0000     0.0000    39.039  3.1701 ?       ?      0.000000       3.170113  
1 1 1 -8  -21 12 o 45.141  2.3524 19729.39   2043.63   20720.10   2813.27   18622.51   2973.65   46.214  3.1714 43.772  3.5481 2.442162       4.758862  
1 1 1 -8  -21 13 o 12.587  2.6036 1586.86    612.014   1342.12    855.411   1843.52    875.994   11.733  3.5063 13.551  3.3632 -1.818243      4.858530  
1 1 1 -8  -21 14 o 8.7689  2.6639 744.815    490.834   519.184    698.906   964.400    689.478   8.4925  3.1717 10.072  3.1740 -1.579981      4.487100  
1 1 1 -8  -21 15 o 17.116  2.4221 2885.10    778.278   3128.03    1085.75   2628.37    1116.18   17.714  3.2950 16.178  3.6586 1.536459       4.923691  
1 1 1 -8  -21 16 o 27.856  1.7520 7522.44    937.748   7668.34    1116.62   7173.29    1727.37   28.104  2.0719 27.046  3.3808 1.058792       3.965187  
1 1 1 -8  -21 17 o 19.324  2.3622 3659.49    863.241   3851.29    1211.45   3461.65    1230.38   19.705  3.3001 18.624  3.5504 1.080456       4.847256  
1 1 1 -8  -21 18 o 27.075  2.2667 7128.12    1174.36   8045.35    1639.65   6162.01    1682.78   28.709  3.0017 25.007  3.5870 3.701200       4.677246  
1 1 1 -8  -21 19 o 4.9315  2.1503 -81.7879   385.242   -298.8087  557.001   117.227    533.394   5.5017  2.4805 6.4596  2.6574 -0.9578643     3.635209  
1 1 1 -8  -21 20 o 8.1538  2.7564 594.473    515.607   839.163    736.537   359.323    722.037   9.7094  3.2943 8.0821  3.1710 1.627365       4.572510  
1 1 1 -8  -21 21 o 16.584  2.5357 2717.11    786.389   2456.34    1099.78   2989.92    1124.89   15.636  3.7000 17.287  3.4899 -1.650341      5.086261  
1 1 1 -8  -21 22 o 21.142  1.9622 4353.46    792.037   4293.87    996.066   4455.94    1306.15   20.937  2.5136 21.232  3.2920 -0.2945786     4.141930  
1 1 1 -8  -21 23 o 9.5130  2.8960 875.790    579.673   790.872    806.061   966.746    834.228   9.7301  3.4387 10.388  3.5061 -0.6579800     4.910910  
1 1 1 -8  -21 24 o 12.767  2.6233 1631.94    625.133   1775.06    851.959   1465.00    920.114   13.299  3.3261 12.242  3.6312 1.056859       4.924228  
1 1 1 -8  -21 25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -21 26 o 10.554  3.9975 756.945    1118.80   0.0000     0.0000    756.945    1118.80   ?       ?      10.554  3.9975 0.000000       3.997504  
1 1 1 -8  -20 1  o 27.984  2.2256 7609.78    1192.88   7609.78    1192.88   0.0000     0.0000    27.984  2.2256 ?       ?      0.000000       2.225551  
1 1 1 -8  -20 2  o 25.894  2.2857 6524.88    1131.27   6524.88    1131.27   0.0000     0.0000    25.894  2.2857 ?       ?      0.000000       2.285659  
1 1 1 -8  -20 3  o 27.226  2.2969 7208.66    1196.44   7208.66    1196.44   0.0000     0.0000    27.226  2.2969 ?       ?      0.000000       2.296890  
1 1 1 -8  -20 4  o 5.5732  2.5073 -290.3973  565.677   -290.3973  565.677   0.0000     0.0000    5.5732  2.5073 ?       ?      0.000000       2.507318  
1 1 1 -8  -20 5  o 39.247  2.3268 14925.65   1755.63   14925.65   1755.63   0.0000     0.0000    39.247  2.3268 ?       ?      0.000000       2.326764  
1 1 1 -8  -20 6  o 28.939  2.2860 8136.96    1267.19   8136.96    1267.19   0.0000     0.0000    28.939  2.2860 ?       ?      0.000000       2.285968  
1 1 1 -8  -20 7  o 6.7485  2.4919 340.960    429.156   340.960    429.156   0.0000     0.0000    6.7485  2.4919 ?       ?      0.000000       2.491930  
1 1 1 -8  -20 8  o 60.820  2.5580 35781.11   2997.76   35781.11   2997.76   0.0000     0.0000    60.820  2.5580 ?       ?      0.000000       2.557962  
1 1 1 -8  -20 9  o 17.841  2.6664 3141.48    890.554   3141.48    890.554   0.0000     0.0000    17.841  2.6664 ?       ?      0.000000       2.666385  
1 1 1 -8  -20 10 o 23.959  2.5515 5605.92    1162.46   5605.92    1162.46   0.0000     0.0000    23.959  2.5515 ?       ?      0.000000       2.551518  
1 1 1 -8  -20 11 o 21.608  2.2769 4558.53    935.858   4656.26    1288.25   4449.31    1361.82   21.732  3.1622 21.194  3.4454 0.5383873      4.676583  
1 1 1 -8  -20 12 o 32.745  2.2528 10402.40   1415.89   10447.53   1942.90   10351.29   2067.66   32.746  3.1096 32.571  3.3341 0.1747475      4.559142  
1 1 1 -8  -20 13 o 11.353  2.6985 1294.89    582.885   1625.64    819.746   956.642    828.979   12.739  3.3043 10.342  3.4950 2.397606       4.809751  
1 1 1 -8  -20 14 o 56.666  2.4976 31065.68   2726.45   35919.56   3768.26   25733.16   3949.69   60.906  3.2151 51.468  4.0052 9.438393       5.136014  
1 1 1 -8  -20 15 o 15.499  2.5294 2379.88    731.005   3190.10    1025.26   1542.11    1042.55   17.924  3.0724 12.652  3.8900 5.271891       4.956961  
1 1 1 -8  -20 16 o 32.562  2.2381 10286.36   1398.83   8166.98    1935.53   12603.72   2023.92   28.866  3.5465 36.009  2.9359 -7.143402      4.604042  
1 1 1 -8  -20 17 o 22.299  2.3059 4852.79    978.689   5514.36    1369.76   4162.81    1398.85   23.700  3.0643 20.452  3.6768 3.248413       4.786352  
1 1 1 -8  -20 18 o 34.839  2.2768 11770.41   1523.50   12952.40   2119.39   10506.59   2191.52   36.499  3.0342 32.798  3.5147 3.700562       4.643178  
1 1 1 -8  -20 19 o 9.5945  2.8132 903.218    554.927   982.584    783.655   823.393    785.920   10.330  3.3960 9.7832  3.4000 0.5467596      4.805490  
1 1 1 -8  -20 20 o 23.116  2.3226 5212.00    1022.84   5076.32    1420.80   5357.97    1473.68   22.686  3.3432 23.315  3.3706 -0.6296978     4.747381  
1 1 1 -8  -20 21 o 22.734  1.9132 5025.78    832.192   5455.47    1015.08   4144.98    1453.33   23.663  2.2483 20.386  3.8320 3.276255       4.442893  
1 1 1 -8  -20 22 o 17.123  3.5592 2936.92    1138.47   2936.92    1138.47   0.0000     0.0000    17.123  3.5592 ?       ?      0.000000       3.559176  
1 1 1 -8  -20 23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -20 24 o 15.193  2.9464 2305.38    833.282   2006.65    1062.26   2783.30    1343.58   14.176  3.8021 16.654  4.1835 -2.478573      5.653100  
1 1 1 -8  -20 25 o 10.738  3.6219 1033.71    890.275   761.813    1219.48   1344.00    1302.72   10.866  4.1596 12.541  4.3762 -1.674738      6.037689  
1 1 1 -8  -20 26 o 42.403  2.4831 17421.04   2024.45   16636.98   2835.44   18236.34   2891.38   41.353  3.5858 43.318  3.4857 -1.964550      5.000812  
1 1 1 -8  -20 27 o 5.9513  2.7197 -483.3637  698.002   -571.7691  1064.66   -416.7205  924.382   7.6054  3.4291 7.2258  3.2315 0.3795924      4.711809  
1 1 1 -8  -19 1  o 38.213  2.2728 14149.68   1669.66   14149.68   1669.66   0.0000     0.0000    38.213  2.2728 ?       ?      0.000000       2.272781  
1 1 1 -8  -19 2  o 40.907  3.2072 16257.52   2513.46   16257.52   2513.46   0.0000     0.0000    40.907  3.2072 ?       ?      0.000000       3.207226  
1 1 1 -8  -19 3  o 22.005  2.3792 4730.21    994.994   4730.21    994.994   0.0000     0.0000    22.005  2.3792 ?       ?      0.000000       2.379184  
1 1 1 -8  -19 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -19 5  f 27.897  2.2994 7565.65    1227.79   7565.65    1227.79   0.0000     0.0000    27.897  2.2994 ?       ?      0.000000       2.299384  
1 1 1 -8  -19 6  o 19.157  2.4789 3602.86    895.615   3602.86    895.615   0.0000     0.0000    19.157  2.4789 ?       ?      0.000000       2.478907  
1 1 1 -8  -19 7  o 43.516  2.3609 18339.33   1976.66   18339.33   1976.66   0.0000     0.0000    43.516  2.3609 ?       ?      0.000000       2.360902  
1 1 1 -8  -19 8  o 30.093  2.3084 8795.85    1331.32   8795.85    1331.32   0.0000     0.0000    30.093  2.3084 ?       ?      0.000000       2.308437  
1 1 1 -8  -19 9  o 54.431  2.4491 28666.25   2567.79   28666.25   2567.79   0.0000     0.0000    54.431  2.4491 ?       ?      0.000000       2.449051  
1 1 1 -8  -19 10 o 30.493  3.0822 9070.35    1790.18   9070.35    1790.18   0.0000     0.0000    30.493  3.0822 ?       ?      0.000000       3.082194  
1 1 1 -8  -19 11 o 6.9140  2.4773 388.094    419.694   415.441    602.295   362.281    585.151   7.7714  2.9354 7.5157  2.8803 0.2556729      4.112488  
1 1 1 -8  -19 12 f 43.439  2.3297 18273.23   1947.21   19442.42   2671.72   16948.48   2843.89   44.764  3.1099 41.744  3.5617 3.020439       4.728311  
1 1 1 -8  -19 13 o 15.871  2.4671 2490.00    731.606   2804.33    1015.99   2151.46    1054.37   16.755  3.2572 14.646  3.7209 2.109274       4.945106  
1 1 1 -8  -19 14 o 51.098  2.4112 25268.34   2372.73   27321.82   3275.15   23000.09   3442.16   53.096  3.2090 48.665  3.6900 4.430805       4.890201  
1 1 1 -8  -19 15 f 25.857  2.2593 6505.01    1116.88   6906.01    1546.23   6067.54    1615.01   26.566  3.0702 24.828  3.4623 1.738310       4.627475  
1 1 1 -8  -19 16 o 25.990  2.2664 6571.91    1126.16   7878.18    1566.72   5175.51    1619.87   28.416  2.8953 22.845  3.8054 5.571089       4.781583  
1 1 1 -8  -19 17 o 50.203  2.4034 24392.56   2323.39   27069.81   3221.25   21489.56   3354.32   52.852  3.1705 47.028  3.7237 5.824127       4.890633  
1 1 1 -8  -19 18 o 59.764  2.2611 34538.22   2604.93   35991.37   3344.39   32296.81   4153.58   60.985  2.8475 57.712  3.7470 3.273426       4.706165  
1 1 1 -8  -19 19 o 2.8310  1.3919 -557.1027  265.364   -231.5126  500.797   -684.2090  312.903   5.3046  2.3750 3.0331  1.4952 2.271586       2.806429  
1 1 1 -8  -19 20 o 39.181  3.2205 14923.95   2415.38   14923.95   2415.38   0.0000     0.0000    39.181  3.2205 ?       ?      0.000000       3.220497  
1 1 1 -8  -19 21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -19 22 f 20.467  2.6006 4110.01    1004.74   3051.07    1305.69   5647.44    1573.26   17.429  3.9684 23.930  3.5084 -6.500952      5.296883  
1 1 1 -8  -19 23 o 31.107  2.2603 9392.96    1348.56   8813.59    1736.69   10272.85   2140.23   30.059  3.0331 32.432  3.4710 -2.372759      4.609543  
1 1 1 -8  -19 24 o 14.239  3.4414 2036.52    935.712   2639.25    1339.22   1461.62    1307.93   16.235  4.2297 12.862  4.3895 3.372559       6.095750  
1 1 1 -8  -19 25 o 18.815  3.0196 3504.54    1060.10   3234.64    1506.48   3769.28    1492.04   17.946  4.3847 19.391  4.1120 -1.444334      6.011207  
1 1 1 -8  -19 26 o 7.9740  3.3005 149.413    829.494   360.742    1383.49   30.810     1036.44   10.514  4.2974 8.5813  3.6295 1.932360       5.625081  
1 1 1 -8  -19 27 o 15.228  3.3611 2327.54    961.930   2401.15    1376.29   2257.24    1345.00   15.567  4.3895 15.132  4.3633 0.4350281      6.189157  
1 1 1 -8  -19 28 o 14.472  3.4981 2103.89    966.757   2995.31    1405.21   1302.79    1332.12   17.271  4.2439 12.498  4.4202 4.773006       6.127741  
1 1 1 -8  -18 1  o 61.392  2.5505 36456.34   3017.35   36456.34   3017.35   0.0000     0.0000    61.392  2.5505 ?       ?      0.000000       2.550534  
1 1 1 -8  -18 2  o 7.9237  2.7668 535.969    520.768   535.969    520.768   0.0000     0.0000    7.9237  2.7668 ?       ?      0.000000       2.766798  
1 1 1 -8  -18 3  o 30.337  2.2572 8935.77    1312.92   8935.77    1312.92   0.0000     0.0000    30.337  2.2572 ?       ?      0.000000       2.257163  
1 1 1 -8  -18 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -18 5  o 35.677  3.1710 12387.60   2162.07   12387.60   2162.07   0.0000     0.0000    35.677  3.1710 ?       ?      0.000000       3.171015  
1 1 1 -8  -18 6  o 50.615  2.4207 24794.24   2359.35   24794.24   2359.35   0.0000     0.0000    50.615  2.4207 ?       ?      0.000000       2.420719  
1 1 1 -8  -18 7  o 37.177  2.4055 13402.12   1717.80   13402.12   1717.80   0.0000     0.0000    37.177  2.4055 ?       ?      0.000000       2.405474  
1 1 1 -8  -18 8  o 50.877  2.4431 25052.07   2393.43   25052.07   2393.43   0.0000     0.0000    50.877  2.4431 ?       ?      0.000000       2.443091  
1 1 1 -8  -18 9  o 64.966  2.6202 40820.34   3280.63   40820.34   3280.63   0.0000     0.0000    64.966  2.6202 ?       ?      0.000000       2.620194  
1 1 1 -8  -18 10 o 54.151  2.5116 28375.94   2619.44   34710.45   3652.69   21669.20   3758.48   59.872  3.1704 47.188  4.1671 12.68344       5.235996  
1 1 1 -8  -18 11 o 24.820  2.4304 6005.46    1150.02   6403.52    1692.82   5664.30    1567.18   25.510  3.5307 23.969  3.4878 1.540323       4.962941  
1 1 1 -8  -18 12 o 80.267  2.9302 62295.32   4534.59   82993.02   6321.81   40360.40   6508.01   92.641  3.5400 64.436  5.2760 28.20543       6.353614  
1 1 1 -8  -18 13 o 31.577  2.3762 9682.61    1438.39   14342.69   2030.60   4989.40    2037.81   38.442  2.7534 22.299  4.8689 16.14299       5.593512  
1 1 1 -8  -18 14 o 38.996  2.3705 14737.96   1776.78   20043.46   2494.75   9276.61    2531.13   45.471  2.8554 30.684  4.3969 14.78690       5.242744  
1 1 1 -8  -18 15 o 39.882  2.3394 15411.26   1793.90   16852.35   2520.74   13932.50   2553.48   41.657  3.1569 37.820  3.5371 3.836712       4.740983  
1 1 1 -8  -18 16 o 29.933  2.2546 8700.56    1293.73   10198.02   1795.51   7083.71    1865.72   32.368  2.9032 26.832  3.6987 5.535757       4.702026  
1 1 1 -8  -18 17 o 16.604  2.4361 2718.80    757.918   2667.04    1072.60   2770.42    1071.11   16.307  3.5100 16.631  3.4482 -0.3241520     4.920402  
1 1 1 -8  -18 18 o 21.409  3.3108 4530.12    1324.75   4530.12    1324.75   0.0000     0.0000    21.409  3.3108 ?       ?      0.000000       3.310849  
1 1 1 -8  -18 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -18 20 o 8.9692  2.8827 754.658    566.422   716.197    794.937   794.324    807.289   9.4542  3.4066 9.7449  3.4415 -0.2907133     4.842440  
1 1 1 -8  -18 21 o 10.050  3.4749 876.015    820.426   710.455    1212.12   1015.99    1114.53   10.722  4.1360 11.227  4.0352 -0.5050974     5.778360  
1 1 1 -8  -18 22 f 36.964  2.2241 13241.49   1580.39   12275.01   2031.16   14724.24   2515.83   35.529  2.9880 38.903  3.3822 -3.374054      4.513027  
1 1 1 -8  -18 23 o 37.340  2.4616 13521.57   1765.16   12817.02   2470.07   14256.89   2523.41   36.257  3.5741 38.270  3.4514 -2.012402      4.968506  
1 1 1 -8  -18 24 o 21.380  2.8411 4491.37    1144.05   5624.95    1617.42   3356.37    1618.44   23.866  3.6230 18.288  4.5901 5.577280       5.847685  
1 1 1 -8  -18 25 o 31.931  2.5115 9906.36    1536.32   10793.93   2152.03   8983.88    2193.94   33.261  3.3980 30.260  3.8407 3.001175       5.128083  
1 1 1 -8  -18 26 o 10.728  3.7553 978.279    959.688   1108.85    1409.65   865.482    1310.21   12.205  4.5146 11.372  4.3217 0.8324165      6.249643  
1 1 1 -8  -18 27 o 34.862  2.2258 11783.50   1490.74   11822.74   1913.92   11722.96   2377.00   34.874  2.8671 34.656  3.6041 0.2172012      4.605442  
1 1 1 -8  -18 28 o 18.692  3.0645 3462.25    1067.93   4063.18    1515.23   2869.11    1505.38   20.156  4.0336 16.945  4.5179 3.210630       6.056511  
1 1 1 -8  -18 29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -17 1  f 50.133  2.3802 24323.91   2297.91   24323.91   2297.91   0.0000     0.0000    50.133  2.3802 ?       ?      0.000000       2.380222  
1 1 1 -8  -17 2  o 22.947  2.2192 5132.02    971.198   5132.02    971.198   0.0000     0.0000    22.947  2.2192 ?       ?      0.000000       2.219233  
1 1 1 -8  -17 3  o 13.938  2.4228 1930.28    628.494   1930.28    628.494   0.0000     0.0000    13.938  2.4228 ?       ?      0.000000       2.422828  
1 1 1 -8  -17 4  o 17.864  3.8946 3201.83    1305.59   3201.83    1305.59   0.0000     0.0000    17.864  3.8946 ?       ?      0.000000       3.894594  
1 1 1 -8  -17 5  o 47.724  3.3851 22103.45   3099.69   22103.45   3099.69   0.0000     0.0000    47.724  3.3851 ?       ?      0.000000       3.385130  
1 1 1 -8  -17 6  o 36.784  2.4114 13121.21   1703.52   13121.21   1703.52   0.0000     0.0000    36.784  2.4114 ?       ?      0.000000       2.411362  
1 1 1 -8  -17 7  o 86.112  2.9544 71687.39   4905.87   71687.39   4905.87   0.0000     0.0000    86.112  2.9544 ?       ?      0.000000       2.954363  
1 1 1 -8  -17 8  f 77.185  2.8071 57602.63   4177.34   57602.63   4177.34   0.0000     0.0000    77.185  2.8071 ?       ?      0.000000       2.807115  
1 1 1 -8  -17 9  o 95.307  3.1186 87804.77   5732.27   87804.77   5732.27   0.0000     0.0000    95.307  3.1186 ?       ?      0.000000       3.118566  
1 1 1 -8  -17 10 o 62.149  2.6281 37363.41   3147.20   47855.62   4389.87   26267.60   4514.38   70.324  3.2410 51.958  4.5447 18.36602       5.581970  
1 1 1 -8  -17 11 o 62.854  2.6627 38215.96   3224.79   52772.41   4504.54   22912.30   4618.70   73.859  3.1654 48.454  5.0079 25.40556       5.924447  
1 1 1 -8  -17 12 o 41.057  2.4376 16334.04   1924.06   21730.84   2731.43   11018.61   2710.76   47.344  3.0029 33.508  4.2872 13.83660       5.234207  
1 1 1 -8  -17 13 o 60.730  2.3409 35665.19   2740.29   43979.34   3593.86   24117.76   4235.41   67.431  2.7656 49.778  4.4528 17.65292       5.241777  
1 1 1 -8  -17 14 o 23.544  2.5768 5416.69    1152.51   7961.22    1748.21   3460.70    1532.76   28.532  3.2295 18.560  4.3522 9.971846       5.419539  
1 1 1 -8  -17 15 o 31.033  2.1658 9344.74    1289.83   12631.32   1738.82   5323.75    1923.31   36.081  2.5111 23.088  4.4752 12.99308       5.131577  
1 1 1 -8  -17 16 o 19.809  4.1899 3933.21    1552.70   3933.21    1552.70   0.0000     0.0000    19.809  4.1899 ?       ?      0.000000       4.189881  
1 1 1 -8  -17 17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -17 18 o 30.661  2.3510 9131.19    1381.50   8919.30    1959.77   9340.49    1947.75   30.199  3.4204 30.925  3.3129 -0.7254219     4.761810  
1 1 1 -8  -17 19 o 19.127  2.4671 3591.12    890.085   3123.11    1241.36   4086.36    1276.94   17.649  3.7574 20.301  3.3756 -2.651295      5.050984  
1 1 1 -8  -17 20 o 41.938  2.3300 17035.37   1879.65   15178.42   2600.29   19067.53   2720.20   39.497  3.4434 44.322  3.1995 -4.824459      4.700393  
1 1 1 -8  -17 21 o 41.328  2.1322 16536.62   1696.02   19410.57   2204.47   12368.15   2654.92   44.762  2.5608 35.573  3.9300 9.189182       4.690740  
1 1 1 -8  -17 22 o 38.927  2.4502 14689.67   1832.62   13237.04   2560.37   16215.67   2624.23   36.845  3.6460 40.842  3.3567 -3.996788      4.955901  
1 1 1 -8  -17 23 o 29.601  2.5523 8523.47    1444.78   8690.31    2037.96   8354.89    2048.54   29.781  3.6176 29.179  3.7197 0.6016731      5.188759  
1 1 1 -8  -17 24 f 26.721  2.3023 6945.97    1176.50   5595.15    1841.25   7878.03    1529.45   23.723  4.1711 28.423  2.8236 -4.700047      5.036934  
1 1 1 -8  -17 25 o 27.630  2.5852 7435.99    1363.39   7818.01    1915.32   7043.58    1941.19   28.227  3.5951 26.731  3.8730 1.495403       5.284358  
1 1 1 -8  -17 26 o 88.279  3.0239 75340.18   5147.74   76492.95   7196.45   74132.28   7366.53   88.905  4.2033 87.511  4.3727 1.394035       6.065351  
1 1 1 -8  -17 27 o 9.7613  3.5671 736.061    875.712   153.221    1412.61   1099.86    1116.04   10.218  4.2744 11.463  4.0466 -1.244481      5.886045  
1 1 1 -8  -17 28 o 18.466  3.0368 3379.58    1045.39   2456.87    1475.55   4309.49    1481.29   15.796  4.5747 20.797  3.8292 -5.001117      5.965797  
1 1 1 -8  -17 29 o 42.379  2.1939 17388.69   1789.43   17596.85   2278.40   17053.59   2890.81   42.598  2.7848 41.870  3.6104 0.7285614      4.559586  
1 1 1 -8  -16 1  o 33.101  2.2161 10627.57   1408.49   10627.57   1408.49   0.0000     0.0000    33.101  2.2161 ?       ?      0.000000       2.216087  
1 1 1 -8  -16 2  o 76.315  2.7664 56309.98   4070.42   56309.98   4070.42   0.0000     0.0000    76.315  2.7664 ?       ?      0.000000       2.766441  
1 1 1 -8  -16 3  o 8.0899  2.5892 615.815    457.289   615.815    457.289   0.0000     0.0000    8.0899  2.5892 ?       ?      0.000000       2.589181  
1 1 1 -8  -16 4  o 42.503  3.4456 17558.44   2804.00   17558.44   2804.00   0.0000     0.0000    42.503  3.4456 ?       ?      0.000000       3.445599  
1 1 1 -8  -16 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -16 6  o 62.931  2.5671 38304.43   3113.29   38304.43   3113.29   0.0000     0.0000    62.931  2.5671 ?       ?      0.000000       2.567074  
1 1 1 -8  -16 7  o 121.760 3.5855 143279.00  8421.77   143279.00  8421.77   0.0000     0.0000    121.760 3.5855 ?       ?      0.000000       3.585453  
1 1 1 -8  -16 8  o 79.170  2.8065 60599.87   4284.27   60599.87   4284.27   0.0000     0.0000    79.170  2.8065 ?       ?      0.000000       2.806539  
1 1 1 -8  -16 9  o 23.155  3.3382 5283.85    1449.69   5283.85    1449.69   0.0000     0.0000    23.155  3.3382 ?       ?      0.000000       3.338247  
1 1 1 -8  -16 10 o 81.935  2.8981 64906.13   4578.51   71940.77   6362.32   57350.12   6593.87   86.230  3.8301 76.938  4.4569 9.292450       5.876542  
1 1 1 -8  -16 11 o 38.560  2.2993 14408.14   1704.42   14314.21   2351.95   14512.02   2473.45   38.369  3.2033 38.622  3.3492 -0.2536469     4.634510  
1 1 1 -8  -16 12 o 86.398  2.9928 72165.60   4986.02   83821.13   6961.45   59888.32   7144.71   93.089  3.8808 78.612  4.7280 14.47762       6.116781  
1 1 1 -8  -16 13 o 26.608  2.3980 6892.09    1219.02   8354.37    1765.34   5559.32    1685.35   29.242  3.1770 23.696  3.8121 5.546051       4.962430  
1 1 1 -8  -16 14 o 55.999  3.5572 30402.37   3827.04   30402.37   3827.04   0.0000     0.0000    55.999  3.5572 ?       ?      0.000000       3.557166  
1 1 1 -8  -16 15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -16 16 o 26.950  3.3873 7123.66    1724.10   0.0000     0.0000    7123.66    1724.10   ?       ?      26.950  3.3873 0.000000       3.387337  
1 1 1 -8  -16 17 o 13.303  2.7968 1773.58    695.682   1920.03    966.754   1616.29    1001.87   13.844  3.5871 12.844  3.7837 1.000321       5.213819  
1 1 1 -8  -16 18 o 57.861  2.5041 32388.04   2791.46   33984.17   3866.27   30649.95   4034.53   59.228  3.3944 56.216  3.7375 3.012253       5.048813  
1 1 1 -8  -16 19 o 34.237  1.8364 11351.31   1209.78   11697.45   2092.94   11177.63   1482.55   34.661  3.1614 33.947  2.2745 0.7143860      3.894614  
1 1 1 -8  -16 20 o 12.634  2.8364 1602.72    675.049   1603.42    933.020   1601.95    977.885   12.733  3.6223 12.771  3.7316 -0.3797340E-01 5.200558  
1 1 1 -8  -16 21 o 9.6407  2.9944 890.808    615.920   1452.64    880.900   353.444    861.509   12.155  3.5390 8.6265  3.4387 3.528560       4.934427  
1 1 1 -8  -16 22 o 37.498  2.4754 13636.58   1782.56   15709.86   2492.98   11467.68   2549.82   40.205  3.2381 34.237  3.9274 5.967861       5.090174  
1 1 1 -8  -16 23 o 58.659  2.3019 33275.95   2602.52   31180.45   4017.19   34791.55   3416.41   56.705  3.6883 59.953  2.9599 -3.247231      4.729146  
1 1 1 -8  -16 24 o 22.775  2.7516 5081.48    1185.71   3550.47    1686.78   6576.96    1667.10   18.806  4.6667 25.874  3.4200 -7.068056      5.785715  
1 1 1 -8  -16 25 o 25.348  2.6563 6272.40    1281.06   6197.46    1807.15   6348.10    1816.26   25.042  3.8606 25.356  3.8282 -0.3136730     5.436856  
1 1 1 -8  -16 26 o 36.253  2.4817 12750.33   1726.99   13963.00   2412.75   11476.31   2473.03   37.881  3.3320 34.265  3.8011 3.615902       5.054819  
1 1 1 -8  -16 27 o 41.722  2.4704 16867.16   1981.58   17801.61   2762.44   15876.65   2844.10   42.804  3.3689 40.381  3.6877 2.423531       4.994833  
1 1 1 -8  -16 28 o 13.690  3.5051 1878.77    930.549   2073.83    1332.73   1693.21    1299.88   14.596  4.3800 13.480  4.3700 1.116262       6.187195  
1 1 1 -8  -16 29 o 39.372  2.4757 15027.65   1872.89   14930.91   2611.22   15130.15   2687.77   39.168  3.4886 39.423  3.5689 -0.2553291     4.990746  
1 1 1 -8  -16 30 o 14.272  4.3469 1970.74    1305.82   0.0000     0.0000    1970.74    1305.82   ?       ?      14.272  4.3469 0.000000       4.346932  
1 1 1 -8  -15 1  o 110.276 3.3879 117536.60  7206.52   117536.60  7206.52   0.0000     0.0000    110.276 3.3879 ?       ?      0.000000       3.387891  
1 1 1 -8  -15 2  o 16.978  2.2971 2834.18    733.883   2834.18    733.883   0.0000     0.0000    16.978  2.2971 ?       ?      0.000000       2.297136  
1 1 1 -8  -15 3  o 20.621  2.2496 4154.79    881.364   4154.79    881.364   0.0000     0.0000    20.621  2.2496 ?       ?      0.000000       2.249635  
1 1 1 -8  -15 4  o 41.354  2.3226 16565.70   1847.45   16565.70   1847.45   0.0000     0.0000    41.354  2.3226 ?       ?      0.000000       2.322580  
1 1 1 -8  -15 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -15 6  o 63.669  2.6040 39208.65   3195.03   39208.65   3195.03   0.0000     0.0000    63.669  2.6040 ?       ?      0.000000       2.603964  
1 1 1 -8  -15 7  o 205.739 5.4575 409014.59  21664.95  409014.59  21664.95  0.0000     0.0000    205.739 5.4575 ?       ?      0.000000       5.457515  
1 1 1 -8  -15 8  o 52.822  2.4632 27000.38   2505.82   27000.38   2505.82   0.0000     0.0000    52.822  2.4632 ?       ?      0.000000       2.463229  
1 1 1 -8  -15 9  o 13.790  2.5707 1895.91    659.448   1564.69    933.078   2226.45    932.122   12.599  3.6346 14.892  3.3253 -2.292157      4.926255  
1 1 1 -8  -15 10 o 48.044  2.3988 22343.54   2218.62   24882.27   3065.98   19552.91   3214.49   50.665  3.1491 44.843  3.7460 5.821869       4.893798  
1 1 1 -8  -15 11 o 44.258  2.3624 18968.04   2011.86   21001.93   2783.62   16743.63   2911.07   46.533  3.1155 41.479  3.6720 5.053581       4.815577  
1 1 1 -8  -15 12 o 80.653  2.8624 62891.01   4451.38   66390.85   6200.78   59169.59   6394.06   82.828  3.8873 78.164  4.2518 4.663681       5.761047  
1 1 1 -8  -15 13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -15 14 o 39.308  3.3827 15029.90   2542.89   0.0000     0.0000    15029.90   2542.89   ?       ?      39.308  3.3827 0.000000       3.382692  
1 1 1 -8  -15 15 o 80.839  2.8616 63180.36   4460.34   65233.99   6219.31   61005.43   6400.33   82.099  3.9340 79.374  4.1902 2.724892       5.747555  
1 1 1 -8  -15 16 o 60.995  2.5537 35987.41   3001.52   39005.68   4171.74   32748.06   4321.82   63.465  3.4163 58.107  3.8734 5.357990       5.164724  
1 1 1 -8  -15 17 o 77.524  2.6878 58102.06   4017.88   58177.73   5401.53   58008.33   6011.59   77.537  3.6173 77.403  4.0356 0.1338959      5.419454  
1 1 1 -8  -15 18 o 104.912 3.3434 106387.40  6765.40   103026.80  9605.50   109695.60  9530.39   103.181 4.8339 106.483 4.6456 -3.302505      6.704387  
1 1 1 -8  -15 19 o 55.631  2.4846 29943.34   2662.59   32763.31   3688.69   26875.69   3847.27   58.156  3.2978 52.619  3.8118 5.537220       5.040418  
1 1 1 -8  -15 20 o 24.459  1.9306 5812.46    904.507   6244.45    1529.26   5580.01    1121.76   25.227  3.2117 23.912  2.4644 1.314291       4.048232  
1 1 1 -8  -15 21 o 54.567  2.4733 28810.21   2599.58   31422.13   3600.66   25966.50   3757.04   56.950  3.2878 51.718  3.7879 5.231815       5.015728  
1 1 1 -8  -15 22 o 46.528  2.0952 20946.25   1877.78   24470.87   3171.97   19044.58   2329.91   50.234  3.2877 44.326  2.7351 5.907658       4.276655  
1 1 1 -8  -15 23 o 25.384  2.6587 6289.96    1284.00   6033.25    1816.29   6546.42    1815.40   24.690  3.9417 25.767  3.7588 -1.077452      5.446666  
1 1 1 -8  -15 24 f 93.047  3.0907 83691.52   5546.02   80959.02   7745.57   86566.34   7944.73   91.460  4.3981 94.583  4.3612 -3.123085      6.193834  
1 1 1 -8  -15 25 o 46.835  2.4900 21240.51   2244.10   22303.37   3132.78   20120.34   3216.13   47.939  3.4060 45.498  3.6920 2.441292       5.023088  
1 1 1 -8  -15 26 o 62.839  2.6328 38195.97   3187.98   39073.68   4440.66   37262.52   4579.51   63.508  3.6358 62.002  3.8435 1.506809       5.290729  
1 1 1 -8  -15 27 o 13.954  3.4478 1955.03    923.638   873.629    1319.07   2995.28    1293.74   11.416  4.3367 17.268  3.9635 -5.852203      5.875068  
1 1 1 -8  -15 28 o 10.290  3.5073 936.966    834.964   873.220    1202.31   996.349    1160.44   11.089  4.1561 11.292  4.1094 -0.2031116     5.844691  
1 1 1 -8  -15 29 o 25.040  2.6651 6123.18    1269.03   6154.35    1782.07   6091.11    1807.57   24.959  3.8183 24.816  3.9001 0.1429195      5.458067  
1 1 1 -8  -15 30 o 36.056  2.4753 12612.63   1713.14   12299.71   2386.56   12945.27   2460.61   35.515  3.5261 36.443  3.5408 -0.9276390     4.997046  
1 1 1 -8  -15 31 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -14 1  o 68.688  2.6427 45625.07   3499.05   45625.07   3499.05   0.0000     0.0000    68.688  2.6427 ?       ?      0.000000       2.642714  
1 1 1 -8  -14 2  o 71.350  2.6908 49227.80   3701.05   49227.80   3701.05   0.0000     0.0000    71.350  2.6908 ?       ?      0.000000       2.690778  
1 1 1 -8  -14 3  f 47.560  2.3527 21895.23   2154.27   21895.23   2154.27   0.0000     0.0000    47.560  2.3527 ?       ?      0.000000       2.352749  
1 1 1 -8  -14 4  o 48.302  3.4101 22640.91   3160.52   22640.91   3160.52   0.0000     0.0000    48.302  3.4101 ?       ?      0.000000       3.410055  
1 1 1 -8  -14 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -14 6  o 56.762  3.5062 31230.29   3824.72   31230.29   3824.72   0.0000     0.0000    56.762  3.5062 ?       ?      0.000000       3.506172  
1 1 1 -8  -14 7  o 117.021 3.5390 132350.30  7988.65   132350.30  7988.65   0.0000     0.0000    117.021 3.5390 ?       ?      0.000000       3.538988  
1 1 1 -8  -14 8  o 137.572 3.9574 182903.70  10503.13  182903.70  10503.13  0.0000     0.0000    137.572 3.9574 ?       ?      0.000000       3.957390  
1 1 1 -8  -14 9  o 83.939  2.9544 68118.66   4781.77   79224.41   6675.53   56415.09   6852.85   90.499  3.8282 76.293  4.6735 14.20555       6.041295  
1 1 1 -8  -14 10 o 67.672  2.7072 44290.39   3530.90   56115.00   4928.76   31824.02   5060.75   76.158  3.3594 57.223  4.6187 18.93575       5.711211  
1 1 1 -8  -14 11 o 84.356  4.0928 68874.38   6647.71   68874.38   6647.71   0.0000     0.0000    84.356  4.0928 ?       ?      0.000000       4.092814  
1 1 1 -8  -14 12 o 13.820  3.5806 1913.30    963.271   0.0000     0.0000    1913.30    963.271   ?       ?      13.820  3.5806 0.000000       3.580552  
1 1 1 -8  -14 13 o 109.588 3.3952 116075.60  7176.86   116354.30  10049.59  115785.60  10252.68  109.669 4.7563 109.395 4.8652 0.2736053      6.803838  
1 1 1 -8  -14 14 o 100.364 3.2116 97363.92   6216.90   95040.55   8698.96   99789.44   8888.14   99.105  4.5573 101.557 4.5433 -2.451538      6.435106  
1 1 1 -8  -14 15 o 35.117  2.3147 11959.67   1561.04   12756.31   2165.32   11097.55   2252.56   36.212  3.1269 33.719  3.5105 2.492912       4.701199  
1 1 1 -8  -14 16 o 79.177  2.8333 60611.50   4325.40   61799.16   6033.98   59356.15   6203.61   79.904  3.9222 78.295  4.1173 1.609184       5.686476  
1 1 1 -8  -14 17 o 106.995 3.3487 110650.80  6910.90   113618.30  9675.33   107559.80  9874.71   108.375 4.6335 105.430 4.8630 2.944778       6.717004  
1 1 1 -8  -14 18 o 84.359  2.8855 68797.52   4694.01   83948.38   6765.08   54731.23   6518.45   93.165  3.7678 75.151  4.5121 18.01342       5.878419  
1 1 1 -8  -14 19 f 71.645  2.7128 49636.30   3746.75   51810.47   5212.16   47311.48   5389.70   73.157  3.7012 69.883  4.0104 3.273979       5.457370  
1 1 1 -8  -14 20 o 92.109  3.0641 82013.45   5442.90   85394.68   7592.97   78439.55   7806.32   93.947  4.1956 90.017  4.5048 3.930000       6.156000  
1 1 1 -8  -14 21 o 38.682  2.3285 14500.94   1731.45   15829.32   2391.03   13036.35   2510.62   40.370  3.0903 36.566  3.6020 3.804028       4.745989  
1 1 1 -8  -14 22 o 41.075  2.3226 16343.60   1834.91   13320.10   2535.24   19669.78   2659.11   36.966  3.5967 45.029  3.0763 -8.062149      4.732851  
1 1 1 -8  -14 23 o 52.287  2.5113 26460.01   2528.46   26076.29   3518.56   26869.75   3635.90   51.846  3.5353 52.628  3.5990 -0.7821732     5.044931  
1 1 1 -8  -14 24 o 128.111 3.7890 158618.50  9364.04   162840.80  13126.69  154243.50  13361.94  129.756 5.2492 126.268 5.4927 3.487823       7.597656  
1 1 1 -8  -14 25 o 39.218  2.4603 14909.72   1853.99   13964.47   2587.03   15907.76   2658.30   37.860  3.5808 40.443  3.4360 -2.583141      4.962737  
1 1 1 -8  -14 26 o 63.136  2.6306 38556.73   3200.43   36966.36   4457.71   40248.57   4597.71   61.759  3.7552 64.455  3.7093 -2.695847      5.278328  
1 1 1 -8  -14 27 o 66.526  2.6798 42803.71   3435.78   43384.14   4785.15   42186.05   4936.23   66.926  3.7169 65.983  3.8911 0.9435196      5.381025  
1 1 1 -8  -14 28 o 19.967  2.8647 3928.26    1073.01   4165.63    1485.42   3669.25    1551.68   20.429  3.9074 19.115  4.3069 1.313568       5.815279  
1 1 1 -8  -14 29 o 40.996  2.1557 16273.52   1700.73   16726.40   2150.05   15516.42   2779.90   41.533  2.6951 39.920  3.6460 1.612446       4.534035  
1 1 1 -8  -14 30 o 19.386  2.9097 3709.86    1055.75   4524.44    1456.71   2808.58    1532.28   21.345  3.6659 16.792  4.5932 4.552896       5.876780  
1 1 1 -8  -14 31 o 15.886  4.3574 2512.76    1376.79   0.0000     0.0000    2512.76    1376.79   ?       ?      15.886  4.3574 0.000000       4.357385  
1 1 1 -8  -13 1  o 159.896 4.4584 247065.41  13753.87  247065.41  13753.87  0.0000     0.0000    159.896 4.4584 ?       ?      0.000000       4.458430  
1 1 1 -8  -13 2  o 57.901  2.4935 32432.02   2781.63   32432.02   2781.63   0.0000     0.0000    57.901  2.4935 ?       ?      0.000000       2.493470  
1 1 1 -8  -13 3  o 124.606 3.7025 150058.00  8899.83   150058.00  8899.83   0.0000     0.0000    124.606 3.7025 ?       ?      0.000000       3.702507  
1 1 1 -8  -13 4  f 139.864 5.7222 189206.09  15423.45  189206.09  15423.45  0.0000     0.0000    139.864 5.7222 ?       ?      0.000000       5.722229  
1 1 1 -8  -13 5  o 46.304  3.4517 20818.05   3064.38   20818.05   3064.38   0.0000     0.0000    46.304  3.4517 ?       ?      0.000000       3.451690  
1 1 1 -8  -13 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -13 7  o 140.885 4.0432 191817.09  10989.42  191817.09  10989.42  0.0000     0.0000    140.885 4.0432 ?       ?      0.000000       4.043240  
1 1 1 -8  -13 8  f 119.969 3.6027 139101.41  8337.38   139101.41  8337.38   0.0000     0.0000    119.969 3.6027 ?       ?      0.000000       3.602651  
1 1 1 -8  -13 9  o 103.049 4.6030 102743.00  9137.17   102743.00  9137.17   0.0000     0.0000    103.049 4.6030 ?       ?      0.000000       4.602951  
1 1 1 -8  -13 10 o 46.317  3.4511 20829.89   3064.76   0.0000     0.0000    20829.89   3064.76   ?       ?      46.317  3.4511 0.000000       3.451108  
1 1 1 -8  -13 11 o 125.677 3.9315 152664.30  9530.34   167741.80  13934.39  139412.41  13063.60  131.687 5.4912 120.024 5.6518 11.66270       7.880104  
1 1 1 -8  -13 12 o 58.344  2.2495 32918.34   2529.91   31300.71   3217.21   35539.52   4095.30   56.859  2.9399 60.565  3.5164 -3.706711      4.583469  
1 1 1 -8  -13 13 f 34.732  1.7856 11678.76   1193.65   12433.76   1427.53   9924.02    2176.30   35.824  2.0722 31.856  3.6006 3.968401       4.154305  
1 1 1 -8  -13 14 o 130.240 3.9447 163939.80  9910.30   151225.59  14538.49  174975.30  13544.78  124.999 6.0405 134.512 5.2241 -9.513123      7.986113  
1 1 1 -8  -13 15 o 63.477  3.7299 39041.74   4552.24   0.0000     0.0000    39041.74   4552.24   ?       ?      63.477  3.7299 0.000000       3.729903  
1 1 1 -8  -13 16 o 90.278  2.9915 78785.10   5208.34   75394.32   7207.29   82491.27   7535.04   88.261  4.2408 92.331  4.2371 -4.069977      5.994762  
1 1 1 -8  -13 17 f 67.992  2.6545 44707.26   3478.91   43963.48   4843.72   45499.75   4999.83   67.372  3.7375 68.539  3.7921 -1.167572      5.324343  
1 1 1 -8  -13 18 o 110.505 3.3983 118025.10  7243.56   108046.30  10143.68  128408.50  10347.23  105.663 4.9851 115.224 4.6596 -9.560989      6.823685  
1 1 1 -8  -13 19 o 84.506  2.9249 69039.73   4766.25   69389.23   6649.69   68670.48   6835.13   84.673  4.0786 84.225  4.2156 0.4474411      5.865653  
1 1 1 -8  -13 20 o 41.088  2.3390 16354.16   1848.33   15621.73   2556.70   17156.06   2675.20   40.084  3.3329 42.020  3.3237 -1.936096      4.706933  
1 1 1 -8  -13 21 o 89.261  2.9266 77018.13   5038.13   74401.83   7189.32   79542.84   7062.36   87.676  4.2587 90.671  4.0434 -2.995293      5.872443  
1 1 1 -8  -13 22 o 7.6662  2.8339 438.425    555.297   630.565    783.296   244.299    787.335   9.1433  3.3683 8.0338  3.2575 1.109465       4.685787  
1 1 1 -8  -13 23 o 54.084  2.4534 28302.89   2555.84   26571.54   3537.92   30192.73   3696.30   52.339  3.5207 55.812  3.4462 -3.472332      4.926569  
1 1 1 -8  -13 24 o 52.409  2.5294 26583.70   2552.53   29947.03   3553.70   22999.20   3668.69   55.591  3.3254 48.645  3.9389 6.945690       5.154876  
1 1 1 -8  -13 25 o 38.771  2.2016 14562.06   1641.67   13793.72   2094.34   15786.47   2643.84   37.684  2.9001 40.288  3.4307 -2.603672      4.492209  
1 1 1 -8  -13 26 o 23.611  2.6491 5450.79    1187.12   6570.03    1627.10   4176.91    1735.86   25.871  3.3341 20.398  4.5249 5.472660       5.620605  
1 1 1 -8  -13 27 o 63.390  2.6381 38868.12   3222.49   39284.19   4486.72   38424.80   4631.30   63.678  3.6639 62.966  3.8267 0.7123833      5.297908  
1 1 1 -8  -13 28 o 16.132  3.2991 2605.29    993.120   3586.12    1411.01   1642.40    1398.05   18.916  3.9884 13.506  4.5387 5.409553       6.042158  
1 1 1 -8  -13 29 o 30.383  2.5211 8975.23    1465.98   8474.86    2045.38   9503.79    2102.21   29.396  3.6836 31.170  3.5558 -1.774433      5.119805  
1 1 1 -8  -13 30 o 8.3176  3.2704 374.032    769.434   186.796    1106.24   549.500    1070.91   9.1821  3.8070 9.8834  3.8666 -0.7012281     5.426194  
1 1 1 -8  -13 31 o 43.045  2.1617 17936.45   1791.23   19771.77   2879.95   16778.54   2287.52   45.128  3.3279 41.586  2.8658 3.541782       4.391833  
1 1 1 -8  -12 1  o 120.421 3.6197 140149.91  8408.29   140149.91  8408.29   0.0000     0.0000    120.421 3.6197 ?       ?      0.000000       3.619687  
1 1 1 -8  -12 2  o 73.972  2.7495 52909.82   3921.01   52909.82   3921.01   0.0000     0.0000    73.972  2.7495 ?       ?      0.000000       2.749514  
1 1 1 -8  -12 3  o 148.154 4.2133 212117.00  12042.67  212117.00  12042.67  0.0000     0.0000    148.154 4.2133 ?       ?      0.000000       4.213296  
1 1 1 -8  -12 4  o 58.403  2.5099 32996.30   2824.26   32996.30   2824.26   0.0000     0.0000    58.403  2.5099 ?       ?      0.000000       2.509909  
1 1 1 -8  -12 5  o 106.909 3.3592 110472.50  6926.83   110472.50  6926.83   0.0000     0.0000    106.909 3.3592 ?       ?      0.000000       3.359163  
1 1 1 -8  -12 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -12 7  o 165.340 6.4808 264377.81  20653.66  264377.81  20653.66  0.0000     0.0000    165.340 6.4808 ?       ?      0.000000       6.480819  
1 1 1 -8  -12 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -12 9  o 94.756  3.1626 86795.70   5779.26   104991.50  8093.52   67866.21   8255.08   104.196 4.0297 83.678  5.1330 20.51839       6.525856  
1 1 1 -8  -12 10 o 31.447  2.2912 9599.80    1381.95   9873.73    1910.97   9299.50    2000.88   31.822  3.1509 30.845  3.4162 0.9767323      4.647420  
1 1 1 -8  -12 11 o 136.482 3.9861 180020.70  10495.25  200393.59  14737.73  159057.91  14949.58  143.962 5.3101 128.202 6.0553 15.75993       8.053764  
1 1 1 -8  -12 12 o 33.007  1.7485 10549.64   1110.59   11230.96   1322.10   8916.46    2046.95   34.044  2.0200 30.176  3.5823 3.868563       4.112604  
1 1 1 -8  -12 13 o 98.673  3.1856 94113.76   6062.52   97468.61   8478.49   90603.88   8672.20   100.373 4.3845 96.755  4.6548 3.618805       6.394623  
1 1 1 -8  -12 14 o 147.085 4.1675 209066.50  11825.80  199049.30  16619.20  219341.00  16831.23  143.450 6.0124 150.605 5.7978 -7.155075      8.352389  
1 1 1 -8  -12 15 o 49.937  2.4206 24136.39   2327.44   25630.06   3232.50   22528.47   3353.84   51.416  3.2724 48.165  3.6324 3.250530       4.889063  
1 1 1 -8  -12 16 o 143.789 4.1105 199805.41  11402.55  201488.41  16023.39  198078.80  16229.88  144.338 5.7599 143.104 5.8852 1.233490       8.234836  
1 1 1 -8  -12 17 o 106.907 3.3476 110469.20  6902.98   112573.10  9670.27   108283.30  9856.97   107.873 4.6528 105.786 4.8377 2.087509       6.712083  
1 1 1 -8  -12 18 o 24.672  2.0419 5917.90    964.209   5899.92    1196.91   5951.15    1627.39   24.586  2.5582 24.575  3.5302 0.1075745E-01  4.359681  
1 1 1 -8  -12 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -12 20 o 65.641  2.6146 41671.18   3307.79   39158.30   4598.67   44365.06   4761.42   63.570  3.7627 67.684  3.6562 -4.114235      5.246502  
1 1 1 -8  -12 21 o 50.498  2.0546 24664.01   1999.50   23671.27   3241.09   25273.99   2540.57   49.394  3.4188 51.096  2.5830 -1.701641      4.284905  
1 1 1 -8  -12 22 o 40.911  2.3269 16213.73   1830.85   14419.95   2528.42   18191.02   2654.61   38.491  3.4376 43.286  3.1982 -4.795097      4.695243  
1 1 1 -8  -12 23 o 21.407  2.4306 4482.19    987.115   4659.43    1366.88   4289.00    1427.04   21.711  3.3692 20.765  3.6940 0.9459858      4.999722  
1 1 1 -8  -12 24 o 67.253  2.5053 43734.30   3248.24   46727.03   4323.83   39857.24   4921.37   69.489  3.2308 64.123  3.9940 5.366013       5.137123  
1 1 1 -8  -12 25 o 26.320  2.6435 6756.87    1325.54   7496.65    1873.42   6015.22    1875.78   27.631  3.5961 24.631  4.0865 2.999493       5.443457  
1 1 1 -8  -12 26 o 101.515 3.2418 99609.73   6347.35   94922.38   8867.67   104534.50  9089.47   99.039  4.6493 103.948 4.5388 -4.909004      6.497432  
1 1 1 -8  -12 27 o 49.077  2.4950 23317.05   2356.94   23047.14   3283.43   23603.98   3385.34   48.729  3.5127 49.312  3.5792 -0.5833931     5.014950  
1 1 1 -8  -12 28 o 40.345  3.4492 15832.03   2661.62   15832.03   2661.62   0.0000     0.0000    40.345  3.4492 ?       ?      0.000000       3.449150  
1 1 1 -8  -12 29 o 47.917  3.6003 22295.58   3307.27   0.0000     0.0000    22295.58   3307.27   ?       ?      47.917  3.6003 0.000000       3.600316  
1 1 1 -8  -12 30 o 21.987  2.5946 4732.93    1080.50   5311.79    1634.49   4283.61    1440.03   23.154  3.7861 20.746  3.7313 2.407681       5.315747  
1 1 1 -8  -12 31 o 18.071  3.0738 3241.64    1034.39   2755.22    1454.21   3739.79    1471.63   16.609  4.4459 19.317  4.0734 -2.707769      6.029810  
1 1 1 -8  -11 1  o 128.669 3.7994 160002.50  9430.70   160002.50  9430.70   0.0000     0.0000    128.669 3.7994 ?       ?      0.000000       3.799406  
1 1 1 -8  -11 2  o 39.809  2.3106 15353.74   1768.76   15353.74   1768.76   0.0000     0.0000    39.809  2.3106 ?       ?      0.000000       2.310647  
1 1 1 -8  -11 3  o 84.896  2.9388 69677.16   4810.87   69677.16   4810.87   0.0000     0.0000    84.896  2.9388 ?       ?      0.000000       2.938756  
1 1 1 -8  -11 4  o 46.516  2.3621 20946.66   2114.95   20946.66   2114.95   0.0000     0.0000    46.516  2.3621 ?       ?      0.000000       2.362087  
1 1 1 -8  -11 5  o 235.823 6.2180 537370.62  28293.39  537370.62  28293.39  0.0000     0.0000    235.823 6.2180 ?       ?      0.000000       6.217964  
1 1 1 -8  -11 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -11 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -11 8  o 24.926  3.2431 6100.91    1524.17   6100.91    1524.17   0.0000     0.0000    24.926  3.2431 ?       ?      0.000000       3.243063  
1 1 1 -8  -11 9  o 86.230  2.9757 71883.66   4947.90   74787.12   6916.66   68840.58   7081.01   87.911  4.0852 84.322  4.3632 3.589226       5.977123  
1 1 1 -8  -11 10 o 40.000  2.3425 15503.06   1801.62   18520.64   2502.14   12254.33   2596.21   43.694  2.9832 35.415  3.8583 8.278988       4.877082  
1 1 1 -8  -11 11 o 124.046 3.7127 148713.91  8884.13   159415.09  12471.59  137689.50  12658.62  128.390 5.0397 119.285 5.5099 9.104279       7.467110  
1 1 1 -8  -11 12 o 52.887  2.4551 27066.04   2500.70   30386.95   3483.44   23534.71   3592.11   56.004  3.2345 49.222  3.8085 6.782291       4.996653  
1 1 1 -8  -11 13 o 140.657 4.0452 191197.50  10976.85  192882.41  15433.42  189472.59  15615.39  141.220 5.6705 139.959 5.7898 1.260727       8.104048  
1 1 1 -8  -11 14 o 171.149 4.7094 283059.09  15550.83  278162.50  21892.13  288046.41  22093.66  169.594 6.6973 172.588 6.6411 -2.993591      9.431770  
1 1 1 -8  -11 15 o 97.625  3.1534 92125.16   5937.54   86771.07   8309.70   97710.16   8487.00   94.686  4.5577 100.498 4.3834 -5.812119      6.323544  
1 1 1 -8  -11 16 o 83.393  2.9045 67233.83   4670.63   67576.91   6521.79   66872.60   6692.04   83.558  4.0536 83.114  4.1827 0.4439926      5.824657  
1 1 1 -8  -11 17 o 106.706 3.3548 110054.70  6904.73   119972.00  9672.39   99749.30   9859.83   111.374 4.5063 101.512 5.0453 9.861801       6.764696  
1 1 1 -8  -11 18 o 57.219  2.5262 31676.13   2784.68   37594.69   3876.08   25362.85   4003.25   62.313  3.2320 51.087  4.0918 11.22618       5.214281  
1 1 1 -8  -11 19 o 42.642  1.7125 17586.18   1407.41   16955.02   1985.74   18223.28   1995.06   41.831  2.4691 43.377  2.3909 -1.545914      3.436938  
1 1 1 -8  -11 20 o 69.290  2.6855 46429.91   3586.77   50429.32   4995.02   42172.51   5153.61   72.178  3.5948 65.962  4.0654 6.216156       5.426794  
1 1 1 -8  -11 21 o 82.558  2.7673 65887.13   4405.80   63499.84   6389.44   68051.13   6083.31   80.990  4.0984 83.865  3.7656 -2.875000      5.565704  
1 1 1 -8  -11 22 o 57.616  2.5008 32114.20   2775.95   30733.04   3849.05   33611.26   4007.30   56.304  3.5581 58.892  3.5397 -2.588665      5.018917  
1 1 1 -8  -11 23 o 63.345  2.3737 38800.55   2898.70   36681.73   3752.50   41935.60   4564.51   61.553  3.1674 65.802  3.6057 -4.248993      4.799305  
1 1 1 -8  -11 24 o 52.635  2.4402 26809.29   2473.67   26517.36   3423.55   27128.19   3578.18   52.293  3.4086 52.887  3.5234 -0.5938721     4.902365  
1 1 1 -8  -11 25 o 55.216  2.5359 29501.27   2696.91   29450.60   3750.50   29555.52   3880.85   55.113  3.5425 55.203  3.6609 -0.9076309E-01 5.094304  
1 1 1 -8  -11 26 o 43.648  2.4614 18454.36   2066.41   17340.80   2878.23   19638.90   2968.55   42.227  3.5626 44.966  3.4447 -2.738972      4.955586  
1 1 1 -8  -11 27 o 32.086  2.2762 9991.18    1401.29   9266.41    1811.80   11070.14   2210.63   30.824  3.0850 33.683  3.4469 -2.859106      4.625875  
1 1 1 -8  -11 28 o 59.666  2.5867 34440.55   2973.52   34486.51   4131.32   34391.16   4283.18   59.653  3.6029 59.562  3.7426 0.9143066E-01  5.194983  
1 1 1 -8  -11 29 o 33.989  2.1539 11199.75   1406.54   12260.27   2266.88   10535.88   1793.54   35.475  3.3484 32.909  2.8501 2.566296       4.397195  
1 1 1 -8  -11 30 o 48.751  2.2030 22996.26   2068.74   22964.53   2618.70   23048.93   3374.11   48.687  2.7969 48.723  3.6115 -0.3613281E-01 4.567913  
1 1 1 -8  -11 31 o 52.956  2.5276 27140.19   2577.47   26627.58   3575.22   27694.92   3719.22   52.392  3.5545 53.432  3.6258 -1.039688      5.077494  
1 1 1 -8  -11 32 o 24.275  2.4501 5747.84    1132.89   6027.31    1751.52   5546.82    1485.46   24.698  3.7932 23.736  3.3322 0.9623795      5.049007  
1 1 1 -8  -10 1  o 27.867  2.2585 7547.94    1205.08   7547.94    1205.08   0.0000     0.0000    27.867  2.2585 ?       ?      0.000000       2.258538  
1 1 1 -8  -10 2  f 162.856 4.5408 256297.30  14267.36  256297.30  14267.36  0.0000     0.0000    162.856 4.5408 ?       ?      0.000000       4.540824  
1 1 1 -8  -10 3  o 135.579 3.9432 177643.30  10313.63  177643.30  10313.63  0.0000     0.0000    135.579 3.9432 ?       ?      0.000000       3.943235  
1 1 1 -8  -10 4  o 83.197  2.9070 66917.88   4663.47   66917.88   4663.47   0.0000     0.0000    83.197  2.9070 ?       ?      0.000000       2.906973  
1 1 1 -8  -10 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -10 6  o 56.950  2.4996 31377.79   2742.43   31377.79   2742.43   0.0000     0.0000    56.950  2.4996 ?       ?      0.000000       2.499601  
1 1 1 -8  -10 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -10 8  o 47.200  3.3657 21621.17   3047.82   21621.17   3047.82   0.0000     0.0000    47.200  3.3657 ?       ?      0.000000       3.365744  
1 1 1 -8  -10 9  o 179.262 4.9268 310531.19  17040.02  328192.00  24006.37  292597.41  24191.13  184.235 6.7587 173.925 7.2179 10.31010       9.888248  
1 1 1 -8  -10 10 o 64.622  2.4043 40379.73   2995.29   36515.40   3871.63   46140.95   4727.32   61.407  3.2766 69.035  3.5578 -7.627277      4.836737  
1 1 1 -8  -10 11 o 66.751  2.6496 43092.36   3408.81   47426.30   4768.23   38561.92   4875.13   69.993  3.5390 63.066  4.0237 6.926819       5.358655  
1 1 1 -8  -10 12 o 70.236  2.5153 47695.14   3406.26   45391.78   4486.06   50831.07   5234.42   68.478  3.4029 72.457  3.7535 -3.979080      5.066404  
1 1 1 -8  -10 13 o 127.513 3.7757 157141.30  9287.54   166345.91  13055.24  147709.59  13215.35  131.150 5.1646 123.557 5.5526 7.593742       7.583132  
1 1 1 -8  -10 14 o 125.868 3.8333 153121.41  9307.09   139482.70  13584.37  165187.30  12777.12  120.044 5.8775 130.696 5.0719 -10.65183      7.763281  
1 1 1 -8  -10 15 o 84.428  2.9210 68911.20   4755.50   68577.92   6650.13   69259.98   6803.06   84.174  4.1033 84.589  4.1774 -0.4149170     5.855588  
1 1 1 -8  -10 16 f 91.261  3.0527 80511.52   5372.59   85904.24   7513.51   74869.24   7685.38   94.230  4.1389 87.937  4.5408 6.292542       6.144073  
1 1 1 -8  -10 17 o 141.887 4.0630 194552.91  11121.68  191636.50  15625.26  197547.70  15833.68  140.759 5.7602 142.917 5.7485 -2.158493      8.137905  
1 1 1 -8  -10 18 o 32.653  2.3375 10348.38   1464.27   11422.79   2034.83   9194.52    2108.73   34.253  3.1099 30.643  3.6340 3.610228       4.783067  
1 1 1 -8  -10 19 o 100.148 3.2050 96946.28   6190.67   82067.09   8716.33   112092.00  8794.05   92.059  4.9206 107.659 4.2380 -15.60045      6.494059  
1 1 1 -8  -10 20 o 117.635 3.5563 133743.09  8069.83   132681.20  11310.46  134844.20  11517.27  117.114 5.0124 118.064 5.0631 -0.9503174     7.124543  
1 1 1 -8  -10 21 o 75.087  2.7549 54515.31   3988.16   49362.86   5554.38   59998.61   5729.93   71.385  4.0456 78.736  3.7794 -7.351067      5.536288  
1 1 1 -8  -10 22 o 27.257  1.6610 7200.55    870.200   6403.86    1228.19   8003.66    1233.12   25.630  2.5137 28.703  2.2424 -3.073105      3.368515  
1 1 1 -8  -10 23 o 81.957  2.8762 64939.04   4545.26   65472.04   6329.67   64371.59   6530.99   82.246  3.9970 81.542  4.1611 0.7039795      5.769818  
1 1 1 -8  -10 24 o 53.232  2.4529 27419.53   2514.79   29113.57   3479.85   25567.66   3638.34   54.810  3.3029 51.324  3.6955 3.485851       4.956340  
1 1 1 -8  -10 25 o 58.852  2.3322 33497.29   2645.47   36349.69   3459.54   29480.61   4105.31   61.285  2.9315 55.118  3.8816 6.166916       4.864213  
1 1 1 -8  -10 26 o 52.022  2.5071 26193.20   2511.35   26647.87   3487.72   25703.62   3619.09   52.419  3.4647 51.463  3.6654 0.9551163      5.043774  
1 1 1 -8  -10 27 o 94.256  3.1125 85879.38   5657.76   86817.23   7910.23   84897.07   8095.56   94.722  4.3357 93.659  4.4889 1.062775       6.240872  
1 1 1 -8  -10 28 o 20.445  2.8523 4114.22    1095.56   3721.21    1524.52   4533.91    1575.43   19.257  4.2165 21.326  3.9713 -2.069437      5.792257  
1 1 1 -8  -10 29 o 16.631  3.1937 2761.24    988.460   2770.50    1388.79   2751.73    1407.18   16.628  4.2948 16.581  4.3435 0.4755211E-01  6.108253  
1 1 1 -8  -10 30 o 49.527  2.4958 23745.64   2379.43   23496.36   3299.22   24015.86   3434.93   49.205  3.4947 49.741  3.6002 -0.5361786     5.017381  
1 1 1 -8  -10 31 o 32.489  1.9592 10229.11   1223.52   9679.31    1733.47   10774.92   1727.17   31.530  2.8786 33.295  2.7096 -1.764900      3.953228  
1 1 1 -8  -10 32 o 12.310  3.5332 1495.50    883.860   1274.88    1264.27   1706.41    1236.14   12.276  4.3092 13.421  4.2526 -1.144881      6.054262  
1 1 1 -8  -9  1  o 105.857 4.7298 108418.70  9644.89   108418.70  9644.89   0.0000     0.0000    105.857 4.7298 ?       ?      0.000000       4.729841  
1 1 1 -8  -9  2  o 121.800 3.6626 143380.30  8605.48   143380.30  8605.48   0.0000     0.0000    121.800 3.6626 ?       ?      0.000000       3.662607  
1 1 1 -8  -9  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -9  4  o 125.967 3.7441 153355.00  9098.16   153355.00  9098.16   0.0000     0.0000    125.967 3.7441 ?       ?      0.000000       3.744110  
1 1 1 -8  -9  5  o 89.765  3.0209 77895.01   5229.44   77895.01   5229.44   0.0000     0.0000    89.765  3.0209 ?       ?      0.000000       3.020892  
1 1 1 -8  -9  6  o 80.746  2.8581 63035.11   4449.79   63035.11   4449.79   0.0000     0.0000    80.746  2.8581 ?       ?      0.000000       2.858089  
1 1 1 -8  -9  7  o 53.247  3.4733 27493.40   3552.16   27493.40   3552.16   0.0000     0.0000    53.247  3.4733 ?       ?      0.000000       3.473337  
1 1 1 -8  -9  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -9  9  o 245.537 9.1173 582949.81  43157.64  582949.81  43157.64  0.0000     0.0000    245.537 9.1173 ?       ?      0.000000       9.117303  
1 1 1 -8  -9  10 o 97.810  3.1969 92475.48   6030.48   100046.30  8458.84   84650.43   8599.69   101.697 4.3168 93.508  4.7780 8.189423       6.439252  
1 1 1 -8  -9  11 o 131.006 3.8489 165865.59  9727.08   166478.20  13678.81  165238.91  13834.86  131.193 5.4106 130.699 5.4934 0.4935455      7.710486  
1 1 1 -8  -9  12 o 21.071  2.3880 4342.07    954.596   5299.02    1336.89   3346.64    1363.51   23.226  3.0544 18.263  3.9787 4.963255       5.015935  
1 1 1 -8  -9  13 o 138.401 3.9998 185115.09  10679.45  186497.91  15030.24  183705.09  15176.86  138.862 5.6163 137.812 5.7149 1.049423       8.012672  
1 1 1 -8  -9  14 o 119.167 3.5918 137247.30  8256.48   136585.09  11598.94  137927.59  11755.49  118.825 5.0662 119.407 5.1096 -0.5817642     7.195421  
1 1 1 -8  -9  15 o 109.787 3.4470 116500.50  7299.29   107625.50  10440.62  124985.70  10208.80  105.449 5.1424 113.675 4.6602 -8.226295      6.939843  
1 1 1 -8  -9  16 o 156.652 4.3912 237143.20  13271.44  238275.30  18673.81  235987.80  18864.95  156.965 6.1723 156.205 6.2663 0.7601624      8.795677  
1 1 1 -8  -9  17 o 48.472  2.0733 22728.57   1936.31   21122.71   2400.85   25716.88   3275.10   46.694  2.6736 51.501  3.3104 -4.806450      4.255231  
1 1 1 -8  -9  18 o 103.060 3.2704 102663.90  6500.92   105478.90  9100.78   99730.85   9289.50   104.418 4.5238 101.517 4.7515 2.900887       6.560606  
1 1 1 -8  -9  19 o 88.941  4.3106 76564.07   7382.07   0.0000     0.0000    76564.07   7382.07   ?       ?      88.941  4.3106 0.000000       4.310627  
1 1 1 -8  -9  20 o 171.914 4.7246 285594.91  15670.87  281062.00  22049.06  290221.81  22276.60  170.477 6.7103 173.238 6.6710 -2.761429      9.462049  
1 1 1 -8  -9  21 o 91.464  3.0427 80869.20   5367.05   79557.28   7488.02   82255.20   7696.58   90.668  4.2886 92.194  4.3349 -1.525757      6.097851  
1 1 1 -8  -9  22 o 62.156  2.5805 37369.18   3090.77   41451.46   4295.66   32987.34   4450.47   65.431  3.4113 58.313  3.9757 7.117374       5.238641  
1 1 1 -8  -9  23 o 16.522  2.6841 2703.72    827.039   2923.74    1148.98   2467.15    1191.39   17.080  3.5972 15.680  3.9398 1.399928       5.334962  
1 1 1 -8  -9  24 o 45.131  1.9991 19706.45   1738.10   21457.85   2877.26   18700.11   2181.01   47.033  3.1866 43.931  2.5821 3.101357       4.101395  
1 1 1 -8  -9  25 o 21.977  1.9051 4698.81    800.584   2247.89    1297.99   6203.71    1017.09   15.069  4.2676 25.259  2.1041 -10.19049      4.758072  
1 1 1 -8  -9  26 o 118.785 3.6961 136376.41  8468.49   131575.70  12268.31  140745.70  11704.11  116.604 5.4633 120.626 5.0353 -4.022095      7.429771  
1 1 1 -8  -9  27 o 24.698  2.6806 5959.69    1258.12   7028.70    1765.64   4857.06    1793.19   26.752  3.5015 22.042  4.3671 4.710443       5.597494  
1 1 1 -8  -9  28 o 94.154  3.1210 85694.36   5667.09   87121.90   7908.48   84187.63   8124.85   94.888  4.3271 93.264  4.5245 1.624352       6.260559  
1 1 1 -8  -9  29 o 20.174  2.7658 4003.58    1049.23   4322.20    1419.96   3620.42    1557.18   20.852  3.6596 18.985  4.3417 1.866407       5.678323  
1 1 1 -8  -9  30 o 38.569  2.4463 14422.05   1812.77   12666.33   2510.28   16335.41   2620.56   36.033  3.6580 40.995  3.3389 -4.961967      4.952758  
1 1 1 -8  -9  31 o 28.468  2.5461 7888.06    1385.01   7136.88    1924.45   8695.19    1994.83   26.920  3.8079 29.799  3.5351 -2.879238      5.195868  
1 1 1 -8  -9  32 o 24.210  3.8535 5800.51    1741.41   5800.51    1741.41   0.0000     0.0000    24.210  3.8535 ?       ?      0.000000       3.853541  
1 1 1 -8  -8  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -8  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -8  3  o 63.130  2.5831 38548.16   3142.59   38548.16   3142.59   0.0000     0.0000    63.130  2.5831 ?       ?      0.000000       2.583075  
1 1 1 -8  -8  4  o 82.786  2.8982 66258.55   4626.45   66258.55   4626.45   0.0000     0.0000    82.786  2.8982 ?       ?      0.000000       2.898232  
1 1 1 -8  -8  5  o 84.116  2.9185 68403.13   4733.73   68403.13   4733.73   0.0000     0.0000    84.116  2.9185 ?       ?      0.000000       2.918473  
1 1 1 -8  -8  6  o 102.643 3.2603 101835.30  6454.63   101835.30  6454.63   0.0000     0.0000    102.643 3.2603 ?       ?      0.000000       3.260336  
1 1 1 -8  -8  7  f 24.329  2.2391 5763.87    1040.25   5763.87    1040.25   0.0000     0.0000    24.329  2.2391 ?       ?      0.000000       2.239115  
1 1 1 -8  -8  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -8  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -8  10 o 129.559 3.8300 162223.41  9572.44   167710.30  13465.41  156617.41  13610.72  131.682 5.3058 127.235 5.5525 4.447258       7.679995  
1 1 1 -8  -8  11 o 168.520 4.6641 274432.59  15164.65  269849.81  21371.43  279080.09  21521.46  167.039 6.6382 169.879 6.5724 -2.839783      9.341412  
1 1 1 -8  -8  12 o 29.066  2.2991 8208.96    1280.05   7789.97    1789.97   8647.50    1831.25   28.205  3.3516 29.750  3.2396 -1.545010      4.661422  
1 1 1 -8  -8  13 o 226.458 6.5288 495606.19  28523.24  465995.50  37249.75  537578.12  44348.41  219.504 8.8051 235.749 9.7620 -16.24478      13.14637  
1 1 1 -8  -8  14 o 65.047  2.6143 40922.23   3277.38   40865.10   4582.85   40982.03   4688.78   64.951  3.6685 65.039  3.7488 -0.8856964E-01 5.245176  
1 1 1 -8  -8  15 o 67.909  2.6565 44597.97   3477.16   47678.60   4861.10   41370.25   4975.81   70.176  3.5989 65.335  3.9622 4.841301       5.352632  
1 1 1 -8  -8  16 o 120.084 3.6061 139367.41  8353.31   137797.59  11730.86  140982.20  11897.63  119.351 5.1013 120.724 5.1147 -1.373184      7.223814  
1 1 1 -8  -8  17 o 27.238  1.8859 7198.33    985.917   6636.11    1183.92   8470.31    1780.78   26.108  2.3741 29.446  3.1820 -3.338484      3.970038  
1 1 1 -8  -8  18 f 82.070  2.8776 65117.55   4553.80   64418.97   6356.94   65853.89   6526.51   81.578  4.0477 82.481  4.1103 -0.9026794     5.768690  
1 1 1 -8  -8  19 o 43.175  3.4315 18112.99   2837.61   0.0000     0.0000    18112.99   2837.61   ?       ?      43.175  3.4315 0.000000       3.431469  
1 1 1 -8  -8  20 o 64.390  2.6028 40100.02   3229.86   39485.03   4497.46   40755.00   4641.38   63.841  3.6632 64.860  3.7211 -1.018585      5.221628  
1 1 1 -8  -8  21 o 64.408  2.3990 40113.00   2978.82   44107.93   4554.46   37126.54   3937.86   67.495  3.5061 61.919  3.3051 5.576172       4.818337  
1 1 1 -8  -8  22 o 46.989  2.3920 21375.24   2163.48   21846.18   2997.61   20863.21   3125.64   47.451  3.2915 46.349  3.5182 1.101723       4.817896  
1 1 1 -8  -8  23 f 76.713  2.7747 56898.81   4103.89   51461.19   5710.01   62708.84   5902.31   72.889  4.0726 80.497  3.8075 -7.607712      5.575278  
1 1 1 -8  -8  24 o 60.149  2.5386 34996.68   2942.20   36901.67   4075.21   32922.61   4252.22   61.724  3.4323 58.267  3.7996 3.456379       5.120281  
1 1 1 -8  -8  25 o 64.110  2.5878 39752.21   3197.44   40028.41   4429.87   39451.80   4619.82   64.285  3.5824 63.809  3.7658 0.4766960      5.197533  
1 1 1 -8  -8  26 o 61.220  2.5910 36254.23   3056.38   40058.18   4275.70   32279.53   4370.62   64.316  3.4551 57.683  3.9472 6.632950       5.245738  
1 1 1 -8  -8  27 o 22.125  2.6518 4794.78    1110.53   5138.33    1504.26   4383.24    1646.40   22.800  3.5303 20.931  4.2189 1.869215       5.501069  
1 1 1 -8  -8  28 o 105.810 3.3349 108213.20  6806.05   108157.90  9512.22   108271.30  9742.31   105.732 4.6700 105.782 4.7813 -0.5052948E-01 6.683532  
1 1 1 -8  -8  29 o 23.485  2.5044 5386.16    1118.36   5988.78    1476.22   4574.44    1713.32   24.702  3.1673 21.384  4.2980 3.318058       5.338949  
1 1 1 -8  -8  30 o 39.654  2.4509 15241.32   1867.70   16212.77   2589.59   14188.18   2696.28   40.842  3.3116 38.153  3.7061 2.689289       4.970047  
1 1 1 -8  -8  31 o 21.189  3.3608 4442.44    1329.41   4442.44    1329.41   0.0000     0.0000    21.189  3.3608 ?       ?      0.000000       3.360780  
1 1 1 -8  -8  32 o 67.818  2.6523 44479.36   3467.01   39950.14   4808.24   49384.46   5003.79   64.204  3.8962 71.422  3.6398 -7.218163      5.331829  
1 1 1 -8  -7  1  o 33.164  2.3090 10671.69   1469.62   10671.69   1469.62   0.0000     0.0000    33.164  2.3090 ?       ?      0.000000       2.309030  
1 1 1 -8  -7  2  o 72.328  2.7375 50585.86   3816.77   50585.86   3816.77   0.0000     0.0000    72.328  2.7375 ?       ?      0.000000       2.737455  
1 1 1 -8  -7  3  o 80.719  2.8726 62994.13   4470.81   62994.13   4470.81   0.0000     0.0000    80.719  2.8726 ?       ?      0.000000       2.872594  
1 1 1 -8  -7  4  o 283.423 7.3156 776173.62  40008.28  776173.62  40008.28  0.0000     0.0000    283.423 7.3156 ?       ?      0.000000       7.315574  
1 1 1 -8  -7  5  o 339.638 8.6719 1114592.00 56833.46  1114592.00 56833.46  0.0000     0.0000    339.638 8.6719 ?       ?      0.000000       8.671881  
1 1 1 -8  -7  6  o 242.872 6.3626 569968.19  29817.24  569968.19  29817.24  0.0000     0.0000    242.872 6.3626 ?       ?      0.000000       6.362612  
1 1 1 -8  -7  7  o 201.172 5.3931 391064.59  20933.79  391064.59  20933.79  0.0000     0.0000    201.172 5.3931 ?       ?      0.000000       5.393141  
1 1 1 -8  -7  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -7  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -7  10 o 88.640  4.2483 76041.97   7251.09   76041.97   7251.09   0.0000     0.0000    88.640  4.2483 ?       ?      0.000000       4.248261  
1 1 1 -8  -7  11 o 72.540  2.7499 50883.78   3845.42   54746.51   5387.55   46872.18   5490.39   75.205  3.7210 69.551  4.1059 5.654297       5.541171  
1 1 1 -8  -7  12 o 181.066 4.9548 316811.09  17309.57  329427.00  24414.36  304059.69  24545.02  184.578 6.8611 177.306 7.1831 7.271988       9.933324  
1 1 1 -8  -7  13 o 53.827  2.4710 28035.44   2561.79   30203.84   3582.70   25766.85   3664.53   55.829  3.3382 51.524  3.7076 4.304573       4.988981  
1 1 1 -8  -7  14 o 62.419  2.3658 37674.97   2846.70   43644.93   4424.50   33458.02   3718.58   67.143  3.4235 58.772  3.2894 8.371296       4.747647  
1 1 1 -8  -7  15 o 129.174 3.9281 161269.70  9787.67   167552.00  13302.50  153854.09  14452.63  131.623 5.2438 126.087 5.9521 5.535332       7.932535  
1 1 1 -8  -7  16 o 141.017 4.4697 192210.00  12157.01  191585.30  17183.03  192836.20  17202.19  140.715 6.3394 141.175 6.3256 -0.4602051     8.955467  
1 1 1 -8  -7  17 o 83.359  2.9011 67179.23   4663.25   69460.09   6513.38   64780.59   6679.43   84.720  3.9922 81.797  4.2428 2.922707       5.825764  
1 1 1 -8  -7  18 o 107.617 3.3531 111938.90  6960.18   111681.90  9752.21   112205.70  9936.74   107.442 4.7115 107.691 4.7899 -0.2487030     6.718691  
1 1 1 -8  -7  19 o 202.253 5.4195 395278.41  21149.29  393896.31  29801.61  396680.69  30018.81  201.827 7.6599 202.539 7.6886 -0.7120056     10.85299  
1 1 1 -8  -7  20 f 127.875 3.8912 158041.41  9598.16   147690.80  14049.02  167101.30  13143.84  123.532 5.9060 131.447 5.1879 -7.914970      7.861028  
1 1 1 -8  -7  21 o 58.083  2.5106 32637.01   2809.48   31330.37   3903.41   34041.48   4046.90   56.849  3.5735 59.269  3.5519 -2.419273      5.038435  
1 1 1 -8  -7  22 o 61.791  2.3145 36919.64   2757.02   38453.73   3552.28   34595.63   4372.20   63.038  2.9259 59.735  3.8099 3.302898       4.803761  
1 1 1 -8  -7  23 o 79.458  2.8333 61041.86   4340.72   61324.85   6047.46   60741.11   6234.20   79.595  3.9465 79.207  4.0894 0.3879166      5.683159  
1 1 1 -8  -7  24 o 81.782  2.8655 64661.56   4518.69   62962.71   6289.35   66474.13   6496.46   80.648  4.0511 82.871  4.0717 -2.222870      5.743711  
1 1 1 -8  -7  25 o 96.400  3.1305 89828.84   5820.30   88853.55   8116.23   90861.38   8351.08   95.825  4.3975 96.901  4.4747 -1.075356      6.273781  
1 1 1 -8  -7  26 o 95.469  3.1253 88102.35   5754.38   92173.60   8023.52   83790.34   8257.36   97.609  4.2667 93.039  4.6100 4.569862       6.281502  
1 1 1 -8  -7  27 o 50.751  2.4806 24929.96   2423.85   23147.05   3363.61   26855.87   3495.90   48.829  3.5921 52.624  3.4591 -3.795177      4.986838  
1 1 1 -8  -7  28 o 34.733  2.4653 11707.31   1642.89   12035.29   2289.60   11359.23   2358.73   35.139  3.4171 34.105  3.6373 1.033543       4.990631  
1 1 1 -8  -7  29 o 81.028  2.7625 63471.13   4316.45   61202.07   6262.16   65525.09   5957.97   79.508  4.0921 82.291  3.7589 -2.783188      5.556540  
1 1 1 -8  -7  30 o 29.983  3.1911 8779.19    1819.45   8779.19    1819.45   0.0000     0.0000    29.983  3.1911 ?       ?      0.000000       3.191132  
1 1 1 -8  -7  31 o 23.077  2.3655 5196.52    1039.35   5439.11    1429.24   4924.24    1514.16   23.513  3.2330 22.294  3.6426 1.219542       4.870363  
1 1 1 -8  -7  32 f 47.767  2.4038 22087.99   2210.35   21487.49   3054.65   22747.99   3202.39   47.051  3.3843 48.414  3.4476 -1.362873      4.831130  
1 1 1 -8  -6  1  o 108.260 3.4029 113283.30  7105.67   113283.30  7105.67   0.0000     0.0000    108.260 3.4029 ?       ?      0.000000       3.402878  
1 1 1 -8  -6  2  o 149.269 4.2519 215323.50  12244.52  215323.50  12244.52  0.0000     0.0000    149.269 4.2519 ?       ?      0.000000       4.251921  
1 1 1 -8  -6  3  o 89.363  3.0282 77199.95   5218.57   77199.95   5218.57   0.0000     0.0000    89.363  3.0282 ?       ?      0.000000       3.028237  
1 1 1 -8  -6  4  o 193.899 5.2288 363302.41  19561.83  363302.41  19561.83  0.0000     0.0000    193.899 5.2288 ?       ?      0.000000       5.228776  
1 1 1 -8  -6  5  o 186.003 5.0570 334318.81  18148.54  334318.81  18148.54  0.0000     0.0000    186.003 5.0570 ?       ?      0.000000       5.057025  
1 1 1 -8  -6  6  o 198.243 5.3247 379759.00  20367.26  379759.00  20367.26  0.0000     0.0000    198.243 5.3247 ?       ?      0.000000       5.324746  
1 1 1 -8  -6  7  o 94.626  3.1106 86555.23   5676.67   86555.23   5676.67   0.0000     0.0000    94.626  3.1106 ?       ?      0.000000       3.110585  
1 1 1 -8  -6  8  o 240.827 6.3234 560414.62  29383.87  560414.62  29383.87  0.0000     0.0000    240.827 6.3234 ?       ?      0.000000       6.323390  
1 1 1 -8  -6  9  o 65.162  3.7902 41139.45   4749.03   0.0000     0.0000    41139.45   4749.03   ?       ?      65.162  3.7902 0.000000       3.790165  
1 1 1 -8  -6  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -6  11 o 197.121 5.3184 375474.50  20227.57  375018.00  28532.08  375935.81  28680.72  196.929 7.5161 197.169 7.5461 -0.2400360     10.65061  
1 1 1 -8  -6  12 o 185.354 5.3834 332024.09  19249.92  322923.09  29382.18  338868.09  25479.92  182.682 8.3504 187.200 7.0606 -4.518112      10.93532  
1 1 1 -8  -6  13 o 175.119 5.5179 296413.41  18637.83  290996.31  26350.86  301836.31  26364.90  173.418 7.8888 176.632 7.7479 -3.213303      11.05726  
1 1 1 -8  -6  14 o 255.751 7.1489 632080.81  35274.35  576681.31  55043.62  670687.31  45949.79  244.101 11.711 263.393 9.0468 -19.29233      14.79802  
1 1 1 -8  -6  15 o 140.743 4.1665 191440.50  11312.38  161597.50  16760.41  216410.91  15331.20  129.189 6.7411 149.612 5.3146 -20.42236      8.584165  
1 1 1 -8  -6  16 o 179.603 5.2283 311741.31  18115.12  303256.09  27595.66  318166.69  24013.53  177.032 8.0930 181.391 6.8674 -4.359360      10.61407  
1 1 1 -8  -6  17 o 85.796  2.8776 71157.55   4761.19   74509.16   6527.16   67346.30   6960.37   87.758  3.8608 83.401  4.3364 4.356766       5.806001  
1 1 1 -8  -6  18 o 169.152 4.6567 276494.09  15197.51  267006.59  21395.06  286156.50  21591.34  166.154 6.6813 172.025 6.5109 -5.871017      9.329088  
1 1 1 -8  -6  19 o 101.959 3.2417 100482.80  6375.04   100641.30  8925.23   100317.70  9108.91   101.990 4.5428 101.821 4.6446 0.1689987      6.496838  
1 1 1 -8  -6  20 o 97.302  3.1369 91514.77   5886.89   81504.28   8234.65   101978.60  8419.04   91.755  4.6624 102.679 4.2549 -10.92397      6.312100  
1 1 1 -8  -6  21 o 172.776 5.4211 288530.91  18066.14  267578.09  25535.83  309528.31  25562.94  166.275 7.9756 178.887 7.4156 -12.61166      10.89041  
1 1 1 -8  -6  22 o 40.772  2.3382 16104.31   1833.39   15341.70   2542.17   16930.85   2646.57   39.719  3.3452 41.742  3.3101 -2.023144      4.706103  
1 1 1 -8  -6  23 o 36.188  2.3146 12697.23   1609.11   13423.49   2227.21   11904.19   2327.34   37.153  3.1333 34.937  3.4963 2.215961       4.694865  
1 1 1 -8  -6  24 o 55.182  3.5799 29526.65   3794.47   0.0000     0.0000    29526.65   3794.47   ?       ?      55.182  3.5799 0.000000       3.579948  
1 1 1 -8  -6  25 o 99.376  3.1786 95456.03   6092.43   90945.34   8501.31   100218.60  8735.46   96.942  4.5537 101.779 4.4550 -4.837173      6.370481  
1 1 1 -8  -6  26 o 68.538  2.4498 45416.66   3237.37   46444.94   4872.79   44604.14   4331.52   69.257  3.6561 67.885  3.3140 1.372673       4.934580  
1 1 1 -8  -6  27 o 54.878  2.5243 29141.48   2668.11   28433.39   3693.82   29913.95   3858.09   54.148  3.5520 55.542  3.6165 -1.393639      5.069095  
1 1 1 -8  -6  28 o 91.933  3.0680 81700.56   5439.29   78622.56   7585.01   84959.12   7804.33   90.129  4.3708 93.701  4.3245 -3.571945      6.148580  
1 1 1 -8  -6  29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -6  30 o 34.489  2.3079 11537.36   1528.36   12865.06   2108.87   10068.52   2218.14   36.375  3.0295 32.085  3.6443 4.290318       4.739068  
1 1 1 -8  -6  31 o 57.638  2.2247 32126.44   2471.67   33073.76   3137.87   30577.81   4011.99   58.459  2.7875 56.150  3.7208 2.308369       4.649107  
1 1 1 -8  -6  32 o 21.053  2.3972 4335.36    957.328   3125.36    1315.50   5697.56    1395.79   17.643  3.9586 24.097  3.0689 -6.454077      5.008872  
1 1 1 -8  -5  1  o 259.861 6.7818 652497.38  34004.95  619791.62  48084.83  685217.88  48095.71  253.160 9.8540 266.223 9.3693 -13.06357      13.59730  
1 1 1 -8  -5  2  o 244.898 6.4314 579520.12  30390.92  579520.12  30390.92  0.0000     0.0000    244.898 6.4314 ?       ?      0.000000       6.431399  
1 1 1 -8  -5  3  f 375.891 9.5695 1365230.00 69411.02  1365230.00 69411.02  0.0000     0.0000    375.891 9.5695 ?       ?      0.000000       9.569510  
1 1 1 -8  -5  4  o 110.787 3.4349 118629.10  7340.10   118629.10  7340.10   0.0000     0.0000    110.787 3.4349 ?       ?      0.000000       3.434869  
1 1 1 -8  -5  5  o 148.602 4.2177 213402.09  12091.74  213402.09  12091.74  0.0000     0.0000    148.602 4.2177 ?       ?      0.000000       4.217682  
1 1 1 -8  -5  6  o 31.372  2.2331 9551.73    1344.11   9551.73    1344.11   0.0000     0.0000    31.372  2.2331 ?       ?      0.000000       2.233108  
1 1 1 -8  -5  7  o 109.215 3.3904 115287.00  7142.25   115287.00  7142.25   0.0000     0.0000    109.215 3.3904 ?       ?      0.000000       3.390399  
1 1 1 -8  -5  8  o 96.066  3.1372 89206.73   5812.35   89206.73   5812.35   0.0000     0.0000    96.066  3.1372 ?       ?      0.000000       3.137162  
1 1 1 -8  -5  9  o 165.877 6.5595 266103.50  20971.57  0.0000     0.0000    266103.50  20971.57  ?       ?      165.877 6.5595 0.000000       6.559523  
1 1 1 -8  -5  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -5  11 o 82.716  3.8249 66207.69   6093.40   66207.69   6093.40   0.0000     0.0000    82.716  3.8249 ?       ?      0.000000       3.824872  
1 1 1 -8  -5  12 o 238.738 6.2939 550737.38  28992.90  567159.88  40931.26  534200.62  41073.43  242.197 8.7654 235.033 9.0660 7.163589       12.61054  
1 1 1 -8  -5  13 o 350.663 8.9738 1188127.00 60720.93  1213265.00 85805.11  1162911.00 85939.76  354.246 12.562 346.797 12.854 7.449188       17.97323  
1 1 1 -8  -5  14 o 163.789 4.5477 259242.20  14370.91  250277.41  20257.56  268324.81  20390.15  160.862 6.5345 166.577 6.3500 -5.715240      9.111596  
1 1 1 -8  -5  15 o 215.410 6.1594 448419.31  25596.95  434024.31  39550.36  458794.91  33577.65  211.789 9.6955 217.830 7.9954 -6.041138      12.56702  
1 1 1 -8  -5  16 o 129.284 3.9469 161545.00  9842.84   158348.91  14440.50  164318.50  13451.78  127.924 5.8608 130.340 5.3555 -2.415718      7.939143  
1 1 1 -8  -5  17 o 103.315 3.2822 103172.20  6540.33   91854.98   9264.01   114418.40  9234.90   97.408  4.9408 108.766 4.4057 -11.35799      6.619758  
1 1 1 -8  -5  18 o 186.865 5.3790 337454.50  19391.43  315531.91  29631.99  353874.81  25645.25  180.567 8.5216 191.310 6.9528 -10.74318      10.99814  
1 1 1 -8  -5  19 o 28.253  2.3019 7759.20    1245.13   5685.17    1722.27   10030.26   1802.22   23.963  3.8521 32.095  2.9402 -8.132088      4.845990  
1 1 1 -8  -5  20 o 122.242 3.7508 144426.20  8844.08   151391.41  12069.71  136350.41  12996.49  125.113 5.0054 118.695 5.6863 6.418823       7.575518  
1 1 1 -8  -5  21 o 45.317  2.3597 19883.34   2057.97   14985.95   2858.45   25153.74   2965.30   39.209  3.8235 50.949  3.0274 -11.73992      4.876888  
1 1 1 -8  -5  22 o 193.376 5.2113 361342.91  19443.93  357170.00  27386.74  365584.31  27610.37  192.184 7.3927 194.439 7.3662 -2.254913      10.43618  
1 1 1 -8  -5  23 o 134.137 4.0590 173897.41  10502.49  167049.59  15480.16  179737.50  14295.96  131.387 6.1177 136.324 5.4411 -4.937393      8.187253  
1 1 1 -8  -5  24 o 54.942  2.4640 29206.51   2607.81   29799.19   3615.14   28563.52   3765.44   55.449  3.3923 54.268  3.6135 1.180473       4.956247  
1 1 1 -8  -5  25 o 15.036  2.6920 2249.66    752.997   2054.38    1042.74   2462.46    1088.54   14.324  3.7325 15.656  3.6653 -1.332263      5.231257  
1 1 1 -8  -5  26 o 47.132  2.0123 21489.31   1827.40   21746.68   2258.22   21001.04   3110.43   47.392  2.4759 46.505  3.4887 0.8867188      4.278019  
1 1 1 -8  -5  27 o 37.796  1.8790 13828.12   1367.24   16036.53   2528.88   12915.98   1625.25   40.623  3.2506 36.500  2.3177 4.122993       3.992245  
1 1 1 -8  -5  28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -5  29 f 91.439  3.0177 80823.27   5321.57   77892.44   7368.98   84017.63   7693.15   89.713  4.2655 93.181  4.2866 -3.467339      6.047244  
1 1 1 -8  -5  30 o 22.189  1.9534 4790.83    828.511   5509.69    1402.51   4405.51    1026.82   23.680  3.1446 21.206  2.5590 2.473677       4.054198  
1 1 1 -8  -5  31 o 48.436  2.3972 22709.29   2235.39   21108.52   3095.18   24454.59   3231.87   46.627  3.4620 50.213  3.3520 -3.586090      4.818874  
1 1 1 -8  -5  32 o 48.183  1.9870 22455.66   1844.95   20251.25   3030.39   23753.97   2325.64   45.665  3.4621 49.538  2.4384 -3.873692      4.234583  
1 1 1 -8  -4  1  o 90.825  3.0421 79743.18   5328.28   64351.11   7521.74   95246.99   7548.98   81.494  4.8005 99.239  3.9468 -17.74499      6.214685  
1 1 1 -8  -4  2  o 124.261 3.6995 149229.50  8867.93   143649.30  12528.52  154832.30  12553.80  121.853 5.3369 126.524 5.1485 -4.670792      7.415504  
1 1 1 -8  -4  3  f 135.231 4.0728 176745.59  10624.53  176745.59  10624.53  0.0000     0.0000    135.231 4.0728 ?       ?      0.000000       4.072844  
1 1 1 -8  -4  4  o 221.794 5.8696 475337.09  25119.38  475337.09  25119.38  0.0000     0.0000    221.794 5.8696 ?       ?      0.000000       5.869649  
1 1 1 -8  -4  5  o 77.289  2.8161 57758.17   4196.26   57758.17   4196.26   0.0000     0.0000    77.289  2.8161 ?       ?      0.000000       2.816051  
1 1 1 -8  -4  6  o 107.752 4.7527 112329.60  9865.62   112329.60  9865.62   0.0000     0.0000    107.752 4.7527 ?       ?      0.000000       4.752687  
1 1 1 -8  -4  7  o 136.648 3.9720 180455.70  10470.81  180455.70  10470.81  0.0000     0.0000    136.648 3.9720 ?       ?      0.000000       3.972006  
1 1 1 -8  -4  8  o 157.506 4.6281 239755.20  14062.42  239755.20  14062.42  0.0000     0.0000    157.506 4.6281 ?       ?      0.000000       4.628123  
1 1 1 -8  -4  9  f 363.810 9.3183 1278893.00 65415.90  1373899.00 92451.34  1183637.00 92572.88  376.991 12.717 349.845 13.728 27.14597       18.71327  
1 1 1 -8  -4  10 o 213.420 8.0904 440448.00  33284.98  0.0000     0.0000    440448.00  33284.98  ?       ?      213.420 8.0904 0.000000       8.090400  
1 1 1 -8  -4  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -4  12 o 386.096 10.749 1440545.00 80070.07  1465164.00 103171.80 1403260.00 126968.70 389.290 13.745 380.821 17.309 8.468445       22.10289  
1 1 1 -8  -4  13 o 90.470  3.0413 79122.11   5306.01   75908.95   7451.46   82427.23   7557.33   88.556  4.3706 92.294  4.2514 -3.738304      6.097229  
1 1 1 -8  -4  14 o 255.408 6.6755 630325.19  32898.47  631576.38  46457.33  629066.81  46593.90  255.575 9.4287 255.064 9.4756 0.5107269      13.36739  
1 1 1 -8  -4  15 o 180.164 5.2368 313690.50  18201.21  321662.91  24057.82  303019.00  27833.89  182.388 6.8423 176.959 8.1666 5.428391       10.65416  
1 1 1 -8  -4  16 o 178.557 5.2264 308125.31  18002.88  308898.81  27414.04  307538.81  23871.78  178.680 7.9645 178.329 6.9449 0.3519440      10.56716  
1 1 1 -8  -4  17 o 149.781 4.2424 216800.20  12259.24  221612.91  17256.62  211896.41  17418.89  151.379 5.9142 148.010 6.1071 3.368805       8.501410  
1 1 1 -8  -4  18 o 52.901  2.4414 27080.59   2487.46   28092.08   3466.18   26006.53   3571.79   53.833  3.3506 51.772  3.5947 2.061241       4.914137  
1 1 1 -8  -4  19 o 47.572  2.3797 21907.38   2179.30   21923.62   3027.50   21889.90   3139.53   47.534  3.3189 47.488  3.4468 0.4586029E-01  4.784943  
1 1 1 -8  -4  20 o 166.941 4.6226 269312.81  14888.89  277807.19  20955.76  260653.80  21157.83  169.497 6.4135 164.162 6.6877 5.334900       9.266023  
1 1 1 -8  -4  21 o 39.474  2.3332 15098.67   1770.71   15856.49   2461.28   14285.62   2549.38   40.398  3.1804 38.305  3.4843 2.092762       4.717575  
1 1 1 -8  -4  22 f 95.694  3.1293 88517.78   5775.25   92602.14   8085.51   84263.60   8251.89   97.835  4.2898 93.303  4.5937 4.532104       6.285317  
1 1 1 -8  -4  23 o 22.823  2.3853 5084.46    1035.80   4765.10    1440.87   5425.98    1490.05   21.940  3.5197 23.464  3.3862 -1.523991      4.884092  
1 1 1 -8  -4  24 o 148.700 4.2191 213684.80  12103.80  221255.91  17004.81  205910.00  17232.16  151.260 5.8322 145.900 6.1295 5.360092       8.460780  
1 1 1 -8  -4  25 o 68.890  2.6481 45893.42   3516.51   44693.00   4884.08   47185.54   5067.17   67.930  3.7374 69.803  3.7730 -1.872208      5.310664  
1 1 1 -8  -4  26 o 59.457  2.5162 34197.08   2882.67   35954.94   4006.11   32309.62   4151.17   60.925  3.4186 57.724  3.7440 3.201439       5.069915  
1 1 1 -8  -4  27 f 23.291  3.3393 5345.25    1459.14   0.0000     0.0000    5345.25    1459.14   ?       ?      23.291  3.3393 0.000000       3.339350  
1 1 1 -8  -4  28 o 68.105  2.6343 44855.00   3458.21   41515.81   4800.25   48458.15   4986.37   65.459  3.8137 70.746  3.6621 -5.286835      5.287299  
1 1 1 -8  -4  29 o 25.455  2.3006 6307.99    1118.78   5329.04    1543.32   7392.19    1624.17   23.225  3.5536 27.493  3.1138 -4.267385      4.724819  
1 1 1 -8  -4  30 o 91.530  2.9912 80982.54   5280.33   80348.91   7512.47   81601.20   7423.35   91.119  4.2811 91.832  4.1969 -0.7127762     5.995135  
1 1 1 -8  -4  31 o 29.088  2.2972 8220.82    1279.99   8250.40    1766.18   8188.10    1857.65   29.055  3.2006 28.922  3.3901 0.1327744      4.662280  
1 1 1 -8  -4  32 o 98.576  3.1899 93927.49   6064.71   94521.85   8475.63   93303.89   8681.67   98.839  4.4518 98.192  4.5909 0.6465683      6.394917  
1 1 1 -8  -3  1  o 40.258  2.2917 15700.28   1774.36   13567.19   2491.99   17893.75   2527.02   37.320  3.4984 42.938  3.0676 -5.618015      4.652837  
1 1 1 -8  -3  2  o 30.456  2.1999 9003.19    1285.20   9247.79    1804.36   8751.31    1831.02   30.794  3.0752 29.932  3.2180 0.8614807      4.451104  
1 1 1 -8  -3  3  o 244.241 6.4043 576413.81  30181.65  518407.59  42666.05  634513.81  42700.57  231.508 9.5636 256.197 8.6428 -24.68903      12.89033  
1 1 1 -8  -3  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -3  5  o 166.875 4.6276 269102.50  14898.93  269102.50  14898.93  0.0000     0.0000    166.875 4.6276 ?       ?      0.000000       4.627568  
1 1 1 -8  -3  6  o 80.754  2.8639 63048.66   4459.27   63048.66   4459.27   0.0000     0.0000    80.754  2.8639 ?       ?      0.000000       2.863897  
1 1 1 -8  -3  7  o 153.623 6.1533 228249.70  18218.49  228249.70  18218.49  0.0000     0.0000    153.623 6.1533 ?       ?      0.000000       6.153256  
1 1 1 -8  -3  8  o 62.118  3.6573 37388.28   4367.94   37388.28   4367.94   0.0000     0.0000    62.118  3.6573 ?       ?      0.000000       3.657266  
1 1 1 -8  -3  9  o 251.211 6.5748 609783.00  31869.59  609783.00  31869.59  0.0000     0.0000    251.211 6.5748 ?       ?      0.000000       6.574779  
1 1 1 -8  -3  10 o 115.345 3.5962 128592.60  8000.82   122472.20  11064.40  135300.30  11583.15  112.505 5.1057 118.263 5.0835 -5.757858      7.204909  
1 1 1 -8  -3  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -3  12 o 249.370 9.2428 601292.12  44435.07  601292.12  44435.07  0.0000     0.0000    249.370 9.2428 ?       ?      0.000000       9.242800  
1 1 1 -8  -3  13 o 120.154 3.6941 139536.09  8561.80   123762.80  12397.97  153916.41  11837.86  113.069 5.6961 126.159 4.8679 -13.09003      7.492778  
1 1 1 -8  -3  14 o 86.485  2.9706 72309.63   4954.18   74201.68   6953.93   70359.52   7059.81   87.564  4.1238 85.253  4.3019 2.311127       5.959187  
1 1 1 -8  -3  15 o 183.292 8.1841 325052.00  28896.75  325052.00  28896.75  0.0000     0.0000    183.292 8.1841 ?       ?      0.000000       8.184117  
1 1 1 -8  -3  16 o 111.294 3.4361 119716.70  7376.49   125515.40  10366.93  113770.40  10498.17  113.914 4.7227 108.430 5.0271 5.483864       6.897501  
1 1 1 -8  -3  17 o 105.559 3.3190 107699.80  6757.56   112620.70  9485.89   102629.30  9628.99   107.900 4.5626 102.980 4.8554 4.919800       6.662695  
1 1 1 -8  -3  18 o 95.438  3.1281 88045.74   5757.66   96473.87   8069.88   79307.02   8217.23   99.867  4.1936 90.504  4.7177 9.363327       6.312107  
1 1 1 -8  -3  19 o 165.667 4.5820 265219.41  14645.39  261427.09  20615.52  269083.41  20809.27  164.413 6.5056 166.808 6.4719 -2.395172      9.176538  
1 1 1 -8  -3  20 o 180.794 4.9336 315855.50  17209.74  324822.19  24240.29  306742.31  24437.40  183.282 6.8605 178.090 7.1197 5.191360       9.887194  
1 1 1 -8  -3  21 o 57.869  2.5017 32396.76   2789.18   32673.10   3885.81   32103.07   4005.93   58.065  3.4812 57.546  3.6230 0.5193291      5.024459  
1 1 1 -8  -3  22 o 234.475 6.1759 531245.00  27941.38  537452.31  39409.52  524970.62  39621.49  235.764 8.6703 233.000 8.8212 2.763168       12.36886  
1 1 1 -8  -3  23 f 41.682  2.3332 16828.88   1870.66   17751.42   2598.38   15836.22   2695.32   42.759  3.1692 40.346  3.4936 2.412640       4.716864  
1 1 1 -8  -3  24 o 120.851 3.6000 141151.80  8392.54   132088.59  11766.04  150538.80  11974.40  116.842 5.2276 124.761 4.9799 -7.919044      7.219910  
1 1 1 -8  -3  25 o 41.077  3.2150 16392.27   2530.08   16392.27   2530.08   0.0000     0.0000    41.077  3.2150 ?       ?      0.000000       3.215008  
1 1 1 -8  -3  26 o 35.746  3.2850 12442.31   2242.36   0.0000     0.0000    12442.31   2242.36   ?       ?      35.746  3.2850 0.000000       3.284972  
1 1 1 -8  -3  27 o 61.666  2.9684 36804.57   3524.70   0.0000     0.0000    36804.57   3524.70   ?       ?      61.666  2.9684 0.000000       2.968390  
1 1 1 -8  -3  28 o 85.244  2.9256 70248.66   4809.05   69994.88   6706.31   70517.30   6899.87   85.041  4.0955 85.354  4.1988 -0.3124847     5.865364  
1 1 1 -8  -3  29 o 40.714  2.3256 16058.55   1820.93   17727.45   2518.23   14229.63   2636.19   42.737  3.0716 38.218  3.6147 4.519470       4.743528  
1 1 1 -8  -3  30 o 44.711  2.3629 19357.29   2033.05   20494.91   2816.38   18119.47   2937.79   45.960  3.1930 43.172  3.5551 2.787418       4.778435  
1 1 1 -8  -3  31 o 32.644  2.2963 10340.75   1438.40   11369.20   1988.03   9210.87    2083.75   34.178  3.0437 30.677  3.5848 3.501701       4.702682  
1 1 1 -8  -2  1  o 268.631 6.9908 697277.00  36236.21  688380.12  51222.92  706189.81  51268.61  266.816 9.9583 270.255 9.8395 -3.438599      13.99943  
1 1 1 -8  -2  2  o 92.355  3.0737 82451.66   5474.54   85097.66   7722.31   79778.24   7762.19   93.780  4.2752 90.787  4.4407 2.992584       6.164156  
1 1 1 -8  -2  3  o 341.367 8.7393 1125972.00 57566.66  1122973.00 81389.66  1128973.00 81433.45  340.799 12.387 341.710 12.360 -0.9114685     17.49900  
1 1 1 -8  -2  4  o 60.741  2.3082 35677.36   2702.64   30223.52   3465.24   44146.64   4318.23   55.853  3.2263 67.534  3.3211 -11.68095      4.630227  
1 1 1 -8  -2  5  o 182.246 4.9867 320951.31  17534.32  320951.31  17534.32  0.0000     0.0000    182.246 4.9867 ?       ?      0.000000       4.986667  
1 1 1 -8  -2  6  o 182.145 4.9634 320593.59  17443.13  320593.59  17443.13  0.0000     0.0000    182.145 4.9634 ?       ?      0.000000       4.963447  
1 1 1 -8  -2  7  o 150.284 4.2634 218260.50  12361.07  218260.50  12361.07  0.0000     0.0000    150.284 4.2634 ?       ?      0.000000       4.263365  
1 1 1 -8  -2  8  o 168.041 4.6449 272874.00  15059.31  272874.00  15059.31  0.0000     0.0000    168.041 4.6449 ?       ?      0.000000       4.644905  
1 1 1 -8  -2  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -2  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -2  11 o 231.899 8.6996 520007.09  38891.80  0.0000     0.0000    520007.09  38891.80  ?       ?      231.899 8.6996 0.000000       8.699607  
1 1 1 -8  -2  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -2  13 o 71.116  2.7186 48907.36   3726.89   48029.02   5212.17   49826.23   5331.08   70.421  3.8471 71.730  3.8627 -1.308479      5.451675  
1 1 1 -8  -2  14 o 175.942 4.8215 299133.00  16367.24  287076.91  23068.72  311353.59  23225.61  172.285 6.9477 179.442 6.7140 -7.157089      9.661664  
1 1 1 -8  -2  15 o 109.494 3.3980 115877.60  7176.53   116148.80  10078.91  115598.70  10220.87  109.571 4.7745 109.307 4.8539 0.2637482      6.808596  
1 1 1 -8  -2  16 o 146.880 4.1893 208486.91  11871.08  222106.41  16714.78  194625.41  16862.70  151.555 5.7211 141.837 6.1709 9.718491       8.414931  
1 1 1 -8  -2  17 o 62.449  3.6845 37788.85   4423.89   0.0000     0.0000    37788.85   4423.89   ?       ?      62.449  3.6845 0.000000       3.684527  
1 1 1 -8  -2  18 o 124.020 3.7929 148657.59  9073.69   162935.20  12379.09  132080.20  13338.87  129.805 4.9472 116.804 5.9327 13.00081       7.724789  
1 1 1 -8  -2  19 o 167.792 4.6423 272064.50  15028.34  281434.41  21159.96  262527.50  21347.86  170.600 6.4340 164.750 6.7238 5.850159       9.306225  
1 1 1 -8  -2  20 o 225.653 5.9765 492024.00  26021.85  507841.31  36695.53  476024.41  36906.29  229.181 8.3047 221.864 8.6300 7.317520       11.97687  
1 1 1 -8  -2  21 o 65.883  2.6199 41978.80   3326.76   45954.02   4637.96   37766.02   4774.53   68.897  3.4972 62.412  3.9820 6.485374       5.299685  
1 1 1 -8  -2  22 o 101.001 3.2240 98603.29   6280.42   101931.30  8794.65   95139.98   8971.71   102.647 4.4471 99.150  4.6988 3.496681       6.469565  
1 1 1 -8  -2  23 o 144.281 4.1047 201173.30  11425.47  194968.09  16056.12  207538.70  16261.95  141.975 5.8686 146.492 5.7594 -4.517349      8.222609  
1 1 1 -8  -2  24 o 88.508  4.1639 75809.37   7097.27   75809.37   7097.27   0.0000     0.0000    88.508  4.1639 ?       ?      0.000000       4.163891  
1 1 1 -8  -2  25 o 41.729  3.3398 16921.84   2668.99   0.0000     0.0000    16921.84   2668.99   ?       ?      41.729  3.3398 0.000000       3.339780  
1 1 1 -8  -2  26 o 85.335  4.0739 70476.40   6694.36   70476.40   6694.36   0.0000     0.0000    85.335  4.0739 ?       ?      0.000000       4.073874  
1 1 1 -8  -2  27 o 53.547  2.4187 27743.27   2494.77   27011.67   3451.06   28544.09   3610.62   52.781  3.4038 54.259  3.4638 -1.478779      4.856330  
1 1 1 -8  -2  28 o 37.288  2.2592 13475.04   1619.23   13448.42   2233.62   13504.52   2350.75   37.187  3.1395 37.251  3.3018 -0.6400681E-01 4.556139  
1 1 1 -8  -2  29 o 37.349  1.8317 13502.38   1317.18   13890.56   2287.68   13309.87   1611.01   37.796  3.1631 37.058  2.2618 0.7380791      3.888625  
1 1 1 -8  -2  30 o 26.242  3.2212 6749.56    1598.27   6749.56    1598.27   0.0000     0.0000    26.242  3.2212 ?       ?      0.000000       3.221244  
1 1 1 -8  -2  31 o 48.711  2.3936 22966.41   2244.75   21618.53   3112.30   24427.83   3240.72   47.191  3.4386 50.184  3.3632 -2.993034      4.809896  
1 1 1 -8  -1  1  o 89.290  3.0122 77071.63   5186.68   71838.06   7314.17   82365.47   7356.16   86.141  4.4114 92.265  4.1390 -6.124062      6.049086  
1 1 1 -8  -1  2  o 171.202 4.7224 283234.19  15598.44  275915.31  22042.39  290575.81  22076.70  168.904 6.7713 173.346 6.6067 -4.442581      9.460384  
1 1 1 -8  -1  3  o 175.368 4.8177 297184.69  16300.71  302459.50  23027.00  291886.31  23078.45  176.855 6.7544 173.726 6.8925 3.128738       9.650311  
1 1 1 -8  -1  4  o 243.748 6.3986 574089.31  30093.75  574155.62  42539.93  574023.12  42578.08  243.677 9.0554 243.649 9.0646 0.2850342E-01  12.81280  
1 1 1 -8  -1  5  o 285.061 7.3771 785172.12  40577.85  766060.00  57357.31  804322.19  57414.23  281.466 10.571 288.428 10.324 -6.962097      14.77595  
1 1 1 -8  -1  6  o 280.260 10.285 759463.62  55570.13  759463.62  55570.13  0.0000     0.0000    280.260 10.285 ?       ?      0.000000       10.28460  
1 1 1 -8  -1  7  o 291.282 10.660 820367.12  59861.75  820367.12  59861.75  0.0000     0.0000    291.282 10.660 ?       ?      0.000000       10.65956  
1 1 1 -8  -1  8  o 217.207 8.1930 456211.91  34305.94  456211.91  34305.94  0.0000     0.0000    217.207 8.1930 ?       ?      0.000000       8.193023  
1 1 1 -8  -1  9  o 248.242 6.5036 595453.88  31152.06  595453.88  31152.06  0.0000     0.0000    248.242 6.5036 ?       ?      0.000000       6.503633  
1 1 1 -8  -1  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -1  11 o 101.038 3.2513 98677.99   6335.87   96637.95   8893.33   100780.60  9028.74   99.933  4.6206 102.059 4.5926 -2.125244      6.514798  
1 1 1 -8  -1  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -1  13 o 93.755  4.3668 85060.18   7884.76   85060.18   7884.76   0.0000     0.0000    93.755  4.3668 ?       ?      0.000000       4.366774  
1 1 1 -8  -1  14 o 349.796 8.9416 1182262.00 60353.99  1172977.00 85260.10  1191587.00 85447.08  348.302 12.697 351.061 12.624 -2.758484      17.90434  
1 1 1 -8  -1  15 o 66.795  2.6437 43148.03   3403.45   43692.50   4756.48   42576.79   4872.02   67.166  3.6810 66.293  3.8217 0.8736725      5.306159  
1 1 1 -8  -1  16 o 51.242  3.4941 25472.39   3437.07   0.0000     0.0000    25472.39   3437.07   ?       ?      51.242  3.4941 0.000000       3.494114  
1 1 1 -8  -1  17 o 187.334 5.0977 339121.59  18425.43  360476.31  25974.62  317492.19  26141.15  193.088 6.9772 181.174 7.4875 11.91385       10.23441  
1 1 1 -8  -1  18 o 137.693 3.9601 183223.50  10519.52  170313.00  14791.22  196437.20  14963.97  132.682 5.7864 142.526 5.4466 -9.844482      7.946532  
1 1 1 -8  -1  19 o 116.048 3.5225 130160.20  7885.31   133157.70  11065.61  127067.70  11239.45  117.329 4.8943 114.601 5.0911 2.727768       7.062142  
1 1 1 -8  -1  20 o 235.368 6.1764 535296.19  28050.34  516034.69  39561.77  554768.31  39777.45  231.003 8.8846 239.539 8.6127 -8.535019      12.37395  
1 1 1 -8  -1  21 o 46.676  2.3629 21091.09   2123.03   19055.37   2952.65   23270.12   3054.80   44.287  3.4803 48.983  3.2476 -4.696617      4.760171  
1 1 1 -8  -1  22 o 103.533 3.2666 103606.90  6523.29   104544.50  9142.12   102634.30  9310.85   103.952 4.5650 102.990 4.6936 0.9616852      6.547489  
1 1 1 -8  -1  23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  -1  24 o 106.013 3.2995 108627.60  6747.03   102670.50  9441.16   114845.60  9645.61   103.005 4.7589 108.961 4.5941 -5.955757      6.614658  
1 1 1 -8  -1  25 o 70.039  2.6545 47435.12   3584.02   47482.85   4979.98   47383.83   5162.07   70.027  3.6955 69.946  3.8362 0.8083344E-01  5.326621  
1 1 1 -8  -1  26 o 16.982  2.3090 2836.05    737.653   2603.07    1015.33   3096.48    1073.49   16.118  3.3704 17.625  3.2743 -1.507082      4.699029  
1 1 1 -8  -1  27 o 24.590  2.2181 5886.25    1042.04   6675.94    1436.31   5008.73    1514.09   26.134  2.8943 22.494  3.6074 3.640583       4.624943  
1 1 1 -8  -1  28 o 102.274 3.2582 101103.70  6427.18   107926.60  8980.96   93940.88   9201.89   105.630 4.4123 98.515  4.8516 7.114861       6.557912  
1 1 1 -8  -1  29 o 40.168  2.3209 15631.49   1792.72   18888.68   2488.62   12118.01   2584.68   44.131  2.9367 35.214  3.8641 8.916622       4.853388  
1 1 1 -8  -1  30 o 8.2419  2.7168 623.959    501.423   477.358    720.482   761.663    698.279   8.4376  3.2051 9.3302  3.2066 -0.8925400     4.533785  
1 1 1 -8  -1  31 o 37.097  2.2973 13339.69   1637.76   13407.28   2270.07   13266.31   2365.14   37.125  3.1974 36.914  3.3543 0.2110596      4.634050  
1 1 1 -8  0   1  o 221.930 8.3489 476261.50  35718.88  0.0000     0.0000    476261.50  35718.88  ?       ?      221.930 8.3489 0.000000       8.348864  
1 1 1 -8  0   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  0   3  o 174.084 4.7856 292849.41  16073.54  283934.81  22710.81  301796.41  22752.07  171.340 6.8774 176.663 6.6808 -5.323074      9.588118  
1 1 1 -8  0   4  o 201.799 5.4202 393504.59  21104.09  399355.31  29824.04  387636.81  29867.40  203.224 7.6125 200.211 7.7392 3.012970       10.85571  
1 1 1 -8  0   5  o 239.318 6.2892 553412.38  29041.80  529202.62  41051.30  577669.62  41091.34  233.928 9.1043 244.435 8.7187 -10.50708      12.60570  
1 1 1 -8  0   6  o 53.500  3.4277 27751.68   3522.92   27751.68   3522.92   0.0000     0.0000    53.500  3.4277 ?       ?      0.000000       3.427747  
1 1 1 -8  0   7  o 67.512  2.4302 44067.68   3163.31   44067.68   3163.31   0.0000     0.0000    67.512  2.4302 ?       ?      0.000000       2.430203  
1 1 1 -8  0   8  f 261.568 6.8252 661095.69  34447.38  661095.69  34447.38  0.0000     0.0000    261.568 6.8252 ?       ?      0.000000       6.825165  
1 1 1 -8  0   9  o 106.730 3.3368 110102.80  6869.32   110102.80  6869.32   0.0000     0.0000    106.730 3.3368 ?       ?      0.000000       3.336804  
1 1 1 -8  0   10 o 282.869 10.371 773666.31  56556.11  773666.31  56556.11  0.0000     0.0000    282.869 10.371 ?       ?      0.000000       10.37051  
1 1 1 -8  0   11 o 119.384 3.5897 137747.30  8266.84   137747.30  8266.84   0.0000     0.0000    119.384 3.5897 ?       ?      0.000000       3.589700  
1 1 1 -8  0   12 o 192.510 7.4090 358385.59  27493.61  0.0000     0.0000    358385.59  27493.61  ?       ?      192.510 7.4090 0.000000       7.408997  
1 1 1 -8  0   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  0   14 o 318.473 8.1921 980013.00  50342.82  986083.81  71095.09  973908.00  71296.35  319.355 11.547 317.371 11.652 1.984192       16.40418  
1 1 1 -8  0   15 o 296.105 7.6340 847190.00  43617.75  820942.88  61584.71  873608.31  61785.41  291.373 10.964 300.598 10.660 -9.224640      15.29202  
1 1 1 -8  0   16 o 157.866 4.4362 240835.59  13511.29  253617.50  19013.71  227797.50  19203.41  161.951 6.0902 153.457 6.4945 8.493942       8.903290  
1 1 1 -8  0   17 o 237.757 6.2309 546215.62  28585.02  513131.00  40323.16  579637.69  40528.27  230.344 9.0824 244.857 8.5840 -14.51254      12.49698  
1 1 1 -8  0   18 o 106.331 3.3247 109280.60  6818.80   106544.70  9557.83   112116.50  9730.97   104.936 4.7285 107.652 4.6919 -2.715927      6.661253  
1 1 1 -8  0   19 o 105.507 3.3200 107595.70  6756.25   114736.70  9466.82   100183.00  9645.24   108.913 4.5106 101.739 4.9236 7.173492       6.677414  
1 1 1 -8  0   20 o 43.865  1.9213 18615.17   1623.61   19251.60   2751.96   18275.36   2010.88   44.535  3.2215 43.438  2.4065 1.097095       4.021112  
1 1 1 -8  0   21 o 62.204  2.5653 37426.12   3075.04   43537.25   4293.79   30991.70   4405.90   67.065  3.3256 56.507  4.0646 10.55822       5.251700  
1 1 1 -8  0   22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  0   23 o 79.299  2.8151 60797.15   4304.33   61547.95   6004.47   60003.48   6173.55   79.742  3.9110 78.724  4.0745 1.017593       5.647803  
1 1 1 -8  0   24 o 40.867  2.2706 16176.67   1784.96   16226.42   2467.56   16122.07   2585.19   40.872  3.1505 40.726  3.3156 0.1455231      4.573659  
1 1 1 -8  0   25 o 75.901  2.7533 55701.25   4029.09   56428.78   5603.98   54922.76   5796.90   76.350  3.8127 75.312  4.0000 1.038033       5.526020  
1 1 1 -8  0   26 o 94.791  3.0929 86855.77   5654.41   86799.30   7890.46   86915.40   8107.04   94.712  4.3253 94.770  4.4419 -0.5805969E-01 6.199894  
1 1 1 -8  0   27 o 49.622  2.3780 23831.57   2272.27   25600.48   3145.65   21901.44   3285.88   51.392  3.1851 47.488  3.6100 3.903400       4.814245  
1 1 1 -8  0   28 o 44.744  2.3239 19384.20   2001.22   19535.60   2769.51   19218.76   2894.98   44.864  3.2179 44.484  3.3955 0.3803902      4.678071  
1 1 1 -8  0   29 o 42.080  2.3192 17149.89   1877.39   17772.81   2613.05   16485.27   2699.10   42.784  3.1854 41.177  3.4252 1.607018       4.677491  
1 1 1 -8  0   30 o 75.465  3.9960 55145.72   5803.03   0.0000     0.0000    55145.72   5803.03   ?       ?      75.465  3.9960 0.000000       3.996019  
1 1 1 -8  1   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  1   2  o 142.363 4.0845 195863.09  11218.12  183801.30  15844.07  207988.41  15885.64  137.838 5.9662 146.656 5.6192 -8.818756      8.195832  
1 1 1 -8  1   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  1   4  o 151.593 4.2829 222078.80  12526.02  207149.91  17693.79  237077.59  17735.21  146.333 6.2756 156.581 5.8754 -10.24788      8.596746  
1 1 1 -8  1   5  o 268.966 9.9072 699493.62  51373.11  699493.62  51373.11  0.0000     0.0000    268.966 9.9072 ?       ?      0.000000       9.907209  
1 1 1 -8  1   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  1   7  o 105.684 3.3340 107956.70  6796.08   107956.70  6796.08   0.0000     0.0000    105.684 3.3340 ?       ?      0.000000       3.333983  
1 1 1 -8  1   8  o 250.022 9.2931 604443.38  44793.25  604443.38  44793.25  0.0000     0.0000    250.022 9.2931 ?       ?      0.000000       9.293111  
1 1 1 -8  1   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  1   10 o 200.671 5.3879 389117.09  20861.15  389117.09  20861.15  0.0000     0.0000    200.671 5.3879 ?       ?      0.000000       5.387880  
1 1 1 -8  1   11 o 203.978 5.4597 402047.19  21487.93  402047.19  21487.93  0.0000     0.0000    203.978 5.4597 ?       ?      0.000000       5.459746  
1 1 1 -8  1   12 o 287.684 10.535 800224.31  58433.21  800224.31  58433.21  0.0000     0.0000    287.684 10.535 ?       ?      0.000000       10.53536  
1 1 1 -8  1   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  1   14 o 237.380 8.8351 544866.81  40431.98  544866.81  40431.98  0.0000     0.0000    237.380 8.8351 ?       ?      0.000000       8.835052  
1 1 1 -8  1   15 f 269.255 7.0112 700523.31  36426.48  705907.12  51409.80  695095.12  51620.50  270.199 9.8687 268.115 9.9869 2.084412       14.04032  
1 1 1 -8  1   16 o 119.117 3.5849 137132.41  8237.32   128679.90  11553.73  145870.59  11747.33  115.323 5.2011 122.809 4.9634 -7.486298      7.189342  
1 1 1 -8  1   17 o 149.215 4.2129 215165.41  12128.11  199295.91  17047.10  231430.59  17258.31  143.532 6.1643 154.706 5.7867 -11.17377      8.454836  
1 1 1 -8  1   18 o 25.827  2.2994 6492.12    1134.91   7507.19    1572.17   5387.58    1639.99   27.723  2.9834 23.325  3.7692 4.398039       4.807076  
1 1 1 -8  1   19 o 138.367 3.9988 185023.50  10674.12  190595.91  14985.29  179284.09  15208.14  140.385 5.5382 136.137 5.7978 4.247086       8.017881  
1 1 1 -8  1   20 o 105.446 4.6366 107571.10  9418.75   107571.10  9418.75   0.0000     0.0000    105.446 4.6366 ?       ?      0.000000       4.636586  
1 1 1 -8  1   21 o 93.315  4.4106 84269.13   7925.90   0.0000     0.0000    84269.13   7925.90   ?       ?      93.315  4.4106 0.000000       4.410624  
1 1 1 -8  1   22 o 24.239  2.2002 5720.10    1018.73   6042.01    1402.86   5360.96    1481.77   24.836  2.9846 23.319  3.3895 1.516535       4.516222  
1 1 1 -8  1   23 o 60.157  2.5168 35005.22   2917.40   36765.14   4048.12   33103.36   4208.20   61.610  3.4157 58.431  3.7490 3.178989       5.071689  
1 1 1 -8  1   24 o 36.894  2.2421 13192.07   1589.99   13911.59   2190.97   12391.55   2311.00   37.836  3.0236 35.662  3.3966 2.174393       4.547401  
1 1 1 -8  1   25 o 92.251  3.0521 82264.66   5429.98   84566.05   7566.14   79820.45   7797.39   93.489  4.2014 90.810  4.4598 2.678810       6.127134  
1 1 1 -8  1   26 o 48.464  2.3595 22733.42   2201.75   23307.03   3039.50   22100.14   3193.70   49.023  3.2284 47.713  3.4901 1.310207       4.754339  
1 1 1 -8  1   27 o 98.616  3.1815 94003.12   6051.25   97422.52   8446.79   90397.94   8673.21   100.350 4.3690 96.644  4.6608 3.706268       6.388367  
1 1 1 -8  1   28 o 59.813  2.5189 34606.17   2903.14   35085.26   4024.04   34086.13   4192.45   60.178  3.4773 59.300  3.6790 0.8781090      5.062288  
1 1 1 -8  1   29 o 73.044  2.7219 51590.85   3832.92   49883.58   5329.11   53420.55   5516.89   71.772  3.8590 74.280  3.8591 -2.507996      5.457516  
1 1 1 -8  1   30 o 42.909  2.3387 17831.71   1930.71   17016.79   2668.71   18726.63   2796.64   41.847  3.3296 43.913  3.3224 -2.065327      4.703694  
1 1 1 -8  2   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  2   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  2   3  o 179.461 4.9079 311219.19  16993.64  285918.69  24023.38  336558.81  24041.91  171.924 7.2518 186.574 6.6833 -14.65088      9.861778  
1 1 1 -8  2   4  o 51.707  2.4130 25873.04   2402.90   25724.07   3391.99   26023.11   3404.47   51.500  3.4300 51.800  3.4224 -0.3002968     4.845379  
1 1 1 -8  2   5  o 253.222 9.3786 620007.62  45784.23  620007.62  45784.23  0.0000     0.0000    253.222 9.3786 ?       ?      0.000000       9.378561  
1 1 1 -8  2   6  o 118.380 3.5729 135442.41  8158.86   125086.10  11527.52  145837.80  11549.25  113.695 5.2644 122.798 4.8797 -9.103813      7.178132  
1 1 1 -8  2   7  o 176.832 6.8541 302395.50  23362.40  302395.50  23362.40  0.0000     0.0000    176.832 6.8541 ?       ?      0.000000       6.854079  
1 1 1 -8  2   8  o 279.161 10.248 753517.88  55152.74  753517.88  55152.74  0.0000     0.0000    279.161 10.248 ?       ?      0.000000       10.24756  
1 1 1 -8  2   9  o 64.352  2.5890 40052.49   3210.95   40052.49   3210.95   0.0000     0.0000    64.352  2.5890 ?       ?      0.000000       2.588974  
1 1 1 -8  2   10 o 127.646 5.3411 157607.41  13137.29  157607.41  13137.29  0.0000     0.0000    127.646 5.3411 ?       ?      0.000000       5.341068  
1 1 1 -8  2   11 o 256.374 6.6910 635099.31  33099.82  635099.31  33099.82  0.0000     0.0000    256.374 6.6910 ?       ?      0.000000       6.691049  
1 1 1 -8  2   12 o 115.433 3.5036 128784.00  7801.43   128784.00  7801.43   0.0000     0.0000    115.433 3.5036 ?       ?      0.000000       3.503615  
1 1 1 -8  2   13 o 109.069 4.7838 115090.00  10051.77  115090.00  10051.77  0.0000     0.0000    109.069 4.7838 ?       ?      0.000000       4.783753  
1 1 1 -8  2   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  2   15 o 188.819 5.1063 344513.81  18602.89  324564.81  26204.75  364781.69  26413.40  183.187 7.4226 194.236 7.0532 -11.04938      10.23926  
1 1 1 -8  2   16 o 60.888  2.5618 35862.04   3005.60   38831.35   4180.88   32686.21   4323.83   63.322  3.4317 58.052  3.8790 5.270283       5.179137  
1 1 1 -8  2   17 o 55.639  2.4838 29951.26   2662.11   30827.28   3696.17   29007.03   3837.40   56.400  3.4094 54.687  3.6545 1.712532       4.997912  
1 1 1 -8  2   18 o 61.503  2.5667 36589.00   3041.90   40436.68   4224.42   32445.48   4383.81   64.623  3.3969 57.832  3.9488 6.791382       5.208823  
1 1 1 -8  2   19 o 119.654 5.0473 138492.50  11636.97  138492.50  11636.97  0.0000     0.0000    119.654 5.0473 ?       ?      0.000000       5.047305  
1 1 1 -8  2   20 o 151.278 6.0939 221338.91  17766.94  0.0000     0.0000    221338.91  17766.94  ?       ?      151.278 6.0939 0.000000       6.093904  
1 1 1 -8  2   21 o 42.052  2.2876 17125.92   1850.81   15376.49   2552.33   19065.99   2687.80   39.764  3.3549 44.323  3.1608 -4.559063      4.609382  
1 1 1 -8  2   22 o 33.444  2.2206 10847.83   1426.13   10661.52   1962.29   11056.41   2076.23   33.083  3.1078 33.684  3.2313 -0.6007805     4.483257  
1 1 1 -8  2   23 o 161.727 4.5026 252756.50  14049.15  254856.59  19736.93  250599.59  20002.72  162.338 6.3075 160.969 6.4476 1.369141       9.019742  
1 1 1 -8  2   24 o 68.709  2.6469 45653.02   3505.58   47935.97   4857.56   43171.72   5064.17   70.367  3.5864 66.749  3.9462 3.618164       5.332407  
1 1 1 -8  2   25 o 90.839  3.0371 79768.54   5320.57   85348.22   7405.97   73817.05   7648.74   93.926  4.0927 87.315  4.5517 6.610847       6.121126  
1 1 1 -8  2   26 o 62.943  2.5636 38318.93   3109.65   40883.37   4303.55   35517.11   4498.33   64.978  3.4418 60.525  3.8687 4.452988       5.178119  
1 1 1 -8  2   27 o 75.343  2.7687 54887.71   4021.76   59086.45   5588.16   50376.10   5792.62   78.137  3.7139 72.108  4.1776 6.028297       5.589734  
1 1 1 -8  2   28 o 47.374  2.3617 21724.91   2153.88   22039.38   2974.79   21378.39   3122.69   47.664  3.2512 46.925  3.4704 0.7392693      4.755418  
1 1 1 -8  2   29 o 26.545  2.2187 6851.73    1127.01   6644.27    1553.16   7082.43    1637.87   26.042  3.1524 26.891  3.2177 -0.8493843     4.504547  
1 1 1 -8  2   30 o 31.307  2.3077 9515.34    1385.43   11483.18   1893.78   7249.50    2032.11   34.365  2.8800 27.109  4.0017 7.255497       4.930328  
1 1 1 -8  3   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  3   2  o 144.464 6.4725 201926.30  18011.99  201926.30  18011.99  0.0000     0.0000    144.464 6.4725 ?       ?      0.000000       6.472548  
1 1 1 -8  3   3  o 147.379 4.1933 209904.59  11922.82  192622.41  16846.82  227246.91  16876.05  141.103 6.1975 153.302 5.7102 -12.19948      8.427048  
1 1 1 -8  3   4  o 207.280 7.8578 415467.69  31397.80  0.0000     0.0000    415467.69  31397.80  ?       ?      207.280 7.8578 0.000000       7.857777  
1 1 1 -8  3   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  3   6  o 29.886  3.1434 8720.17    1787.15   0.0000     0.0000    8720.17    1787.15   ?       ?      29.886  3.1434 0.000000       3.143416  
1 1 1 -8  3   7  f 143.918 4.1132 200163.30  11420.38  194711.00  16139.17  205631.50  16162.58  141.880 5.9031 145.817 5.7508 -3.937210      8.241247  
1 1 1 -8  3   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  3   9  o 225.292 5.9654 490450.00  25931.90  490450.00  25931.90  0.0000     0.0000    225.292 5.9654 ?       ?      0.000000       5.965427  
1 1 1 -8  3   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  3   11 o 155.977 4.3734 235104.41  13160.81  235104.41  13160.81  0.0000     0.0000    155.977 4.3734 ?       ?      0.000000       4.373429  
1 1 1 -8  3   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  3   13 f 112.985 4.8905 123497.20  10645.63  123497.20  10645.63  0.0000     0.0000    112.985 4.8905 ?       ?      0.000000       4.890453  
1 1 1 -8  3   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  3   15 o 218.399 8.2012 461226.00  34529.32  461226.00  34529.32  0.0000     0.0000    218.399 8.2012 ?       ?      0.000000       8.201241  
1 1 1 -8  3   16 o 66.462  3.6791 42783.92   4703.79   42783.92   4703.79   0.0000     0.0000    66.462  3.6791 ?       ?      0.000000       3.679089  
1 1 1 -8  3   17 o 99.620  3.2280 95927.80   6202.00   107768.10  8677.08   83560.95   8867.94   105.558 4.2653 92.893  4.9612 12.66488       6.542654  
1 1 1 -8  3   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  3   19 o 199.928 5.3800 386244.69  20753.33  393615.59  29214.46  378735.69  29486.72  201.760 7.5109 197.896 7.7303 3.864151       10.77826  
1 1 1 -8  3   20 o 104.738 3.2965 106031.80  6659.55   106568.20  9299.15   105467.00  9541.58   104.954 4.5991 104.402 4.7448 0.5512466      6.607920  
1 1 1 -8  3   21 o 81.065  2.8317 63532.32   4426.29   53445.74   6155.95   74328.88   6368.91   74.272  4.3103 87.655  3.7712 -13.38289      5.727169  
1 1 1 -8  3   22 o 88.540  2.9739 75781.99   5077.75   69685.18   7071.46   82271.83   7295.84   84.841  4.3303 92.214  4.1072 -7.372749      5.968233  
1 1 1 -8  3   23 o 80.418  2.8425 62523.48   4407.51   63532.40   6124.75   61439.83   6347.54   81.019  3.9261 79.660  4.1403 1.359474       5.705826  
1 1 1 -8  3   24 o 63.749  2.5568 39304.33   3141.30   37582.52   4337.65   41203.21   4555.26   62.282  3.6220 65.222  3.6308 -2.940323      5.128507  
1 1 1 -8  3   25 o 30.609  2.2068 9093.68    1295.73   9413.89    1778.12   8731.12    1892.06   31.079  2.9997 29.885  3.3351 1.194677       4.485720  
1 1 1 -8  3   26 o 56.539  2.4784 30926.73   2699.54   34084.51   3731.21   27458.11   3910.54   59.323  3.2695 53.188  3.8328 6.134941       5.037880  
1 1 1 -8  3   27 o 87.862  2.9855 74628.57   5058.38   77483.63   7045.36   71591.02   7267.05   89.485  4.0876 85.993  4.3904 3.492279       5.998677  
1 1 1 -8  3   28 o 42.085  2.3177 17153.79   1876.38   19948.34   2591.14   14072.49   2720.83   45.355  2.9747 37.990  3.7577 7.364410       4.792601  
1 1 1 -8  3   29 o 33.593  2.2590 10946.05   1456.99   11377.21   1991.72   10449.72   2136.94   34.190  3.0484 32.717  3.4332 1.472878       4.591250  
1 1 1 -8  4   1  o 162.571 6.4168 255600.20  20106.67  255600.20  20106.67  0.0000     0.0000    162.571 6.4168 ?       ?      0.000000       6.416848  
1 1 1 -8  4   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  4   3  o 110.270 3.4194 117525.30  7272.92   128077.90  10271.62  106915.50  10299.37  115.076 4.6314 105.102 5.0893 9.974060       6.881218  
1 1 1 -8  4   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  4   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  4   6  o 52.357  3.4419 26583.67   3460.82   0.0000     0.0000    26583.67   3460.82   ?       ?      52.357  3.4419 0.000000       3.441864  
1 1 1 -8  4   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  4   8  o 102.552 4.6113 101756.40  9109.20   101756.40  9109.20   0.0000     0.0000    102.552 4.6113 ?       ?      0.000000       4.611270  
1 1 1 -8  4   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  4   10 o 154.342 4.3443 230205.09  12936.16  230205.09  12936.16  0.0000     0.0000    154.342 4.3443 ?       ?      0.000000       4.344324  
1 1 1 -8  4   11 o 165.580 4.5874 264939.69  14654.87  264939.69  14654.87  0.0000     0.0000    165.580 4.5874 ?       ?      0.000000       4.587371  
1 1 1 -8  4   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  4   13 o 82.358  2.8668 65574.07   4552.76   65574.07   4552.76   0.0000     0.0000    82.358  2.8668 ?       ?      0.000000       2.866846  
1 1 1 -8  4   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  4   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  4   16 o 164.132 4.5466 260325.59  14397.61  260325.59  14397.61  0.0000     0.0000    164.132 4.5466 ?       ?      0.000000       4.546604  
1 1 1 -8  4   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  4   18 o 163.595 4.5218 258625.70  14272.19  258625.70  14272.19  0.0000     0.0000    163.595 4.5218 ?       ?      0.000000       4.521759  
1 1 1 -8  4   19 o 130.026 5.3540 163528.50  13415.60  163528.50  13415.60  0.0000     0.0000    130.026 5.3540 ?       ?      0.000000       5.354038  
1 1 1 -8  4   20 o 22.318  3.0838 4900.85    1293.61   4900.85    1293.61   0.0000     0.0000    22.318  3.0838 ?       ?      0.000000       3.083754  
1 1 1 -8  4   21 o 106.188 3.3174 108985.90  6794.75   105757.50  9488.74   112383.60  9734.42   104.548 4.7117 107.781 4.6879 -3.232887      6.646574  
1 1 1 -8  4   22 o 113.495 3.4811 124498.60  7621.06   130263.30  10655.41  118461.30  10904.52  116.050 4.7645 110.643 5.1172 5.406967       6.991865  
1 1 1 -8  4   23 o 30.623  2.1958 9101.88    1289.95   8207.04    1768.80   10118.47   1885.30   28.976  3.2149 32.226  3.0663 -3.249660      4.442732  
1 1 1 -8  4   24 o 70.768  2.6781 48427.64   3653.55   49660.60   5058.88   47083.44   5282.15   71.620  3.6698 69.718  3.9392 1.902863       5.383730  
1 1 1 -8  4   25 o 18.235  2.2797 3260.75    785.298   4679.01    1081.11   1676.56    1142.60   21.857  2.6129 13.204  4.0746 8.653403       4.840403  
1 1 1 -8  4   26 o 84.264  2.9138 68643.56   4734.56   69577.63   6587.26   67645.37   6809.63   84.790  4.0344 83.592  4.2320 1.198128       5.846898  
1 1 1 -8  4   27 o 65.016  3.6099 40942.45   4514.72   40942.45   4514.72   0.0000     0.0000    65.016  3.6099 ?       ?      0.000000       3.609864  
1 1 1 -8  4   28 o 77.416  3.9071 58018.11   5822.41   58018.11   5822.41   0.0000     0.0000    77.416  3.9071 ?       ?      0.000000       3.907059  
1 1 1 -8  4   29 o 37.041  2.2450 13297.30   1598.44   13297.30   1598.44   0.0000     0.0000    37.041  2.2450 ?       ?      0.000000       2.245049  
1 1 1 -8  5   1  o 35.636  3.1951 12361.25   2175.62   0.0000     0.0000    12361.25   2175.62   ?       ?      35.636  3.1951 0.000000       3.195133  
1 1 1 -8  5   2  o 200.593 7.6422 389099.81  29550.92  389099.81  29550.92  0.0000     0.0000    200.593 7.6422 ?       ?      0.000000       7.642241  
1 1 1 -8  5   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  5   4  o 58.009  2.4995 32552.86   2793.51   25862.00   3943.17   39294.51   3958.11   51.599  3.9880 63.710  3.2275 -12.11168      5.130414  
1 1 1 -8  5   5  o 176.800 4.8505 302057.41  16545.75  282799.00  23404.78  321297.50  23393.68  170.988 7.1032 182.291 6.6563 -11.30305      9.734615  
1 1 1 -8  5   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  5   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  5   8  o 166.825 6.5466 269147.41  21050.56  269147.41  21050.56  0.0000     0.0000    166.825 6.5466 ?       ?      0.000000       6.546616  
1 1 1 -8  5   9  o 160.489 4.4834 248902.59  13882.29  248902.59  13882.29  0.0000     0.0000    160.489 4.4834 ?       ?      0.000000       4.483444  
1 1 1 -8  5   10 o 157.140 4.4022 238624.80  13346.12  238624.80  13346.12  0.0000     0.0000    157.140 4.4022 ?       ?      0.000000       4.402162  
1 1 1 -8  5   11 o 80.329  2.8416 62386.53   4401.33   62386.53   4401.33   0.0000     0.0000    80.329  2.8416 ?       ?      0.000000       2.841611  
1 1 1 -8  5   12 o 103.105 3.2619 102753.30  6486.76   102753.30  6486.76   0.0000     0.0000    103.105 3.2619 ?       ?      0.000000       3.261852  
1 1 1 -8  5   13 o 69.459  2.6517 46654.35   3550.52   46654.35   3550.52   0.0000     0.0000    69.459  2.6517 ?       ?      0.000000       2.651736  
1 1 1 -8  5   14 o 163.724 6.4343 259235.59  20304.78  259235.59  20304.78  0.0000     0.0000    163.724 6.4343 ?       ?      0.000000       6.434321  
1 1 1 -8  5   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  5   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  5   17 o 170.964 4.6927 282445.41  15479.09  282445.41  15479.09  0.0000     0.0000    170.964 4.6927 ?       ?      0.000000       4.692699  
1 1 1 -8  5   18 o 192.701 5.1935 358826.41  19309.94  358826.41  19309.94  0.0000     0.0000    192.701 5.1935 ?       ?      0.000000       5.193530  
1 1 1 -8  5   19 o 84.414  2.8887 68887.08   4702.31   68887.08   4702.31   0.0000     0.0000    84.414  2.8887 ?       ?      0.000000       2.888732  
1 1 1 -8  5   20 f 111.987 3.4104 121210.50  7367.16   121210.50  7367.16   0.0000     0.0000    111.987 3.4104 ?       ?      0.000000       3.410420  
1 1 1 -8  5   21 o 145.553 4.1181 204732.30  11564.05  204732.30  11564.05  0.0000     0.0000    145.553 4.1181 ?       ?      0.000000       4.118106  
1 1 1 -8  5   22 o 129.289 3.7742 161543.70  9413.43   161543.70  9413.43   0.0000     0.0000    129.289 3.7742 ?       ?      0.000000       3.774184  
1 1 1 -8  5   23 o 56.943  2.4359 31366.78   2672.51   31366.78   2672.51   0.0000     0.0000    56.943  2.4359 ?       ?      0.000000       2.435879  
1 1 1 -8  5   24 o 52.887  2.3891 27063.12   2433.83   27063.12   2433.83   0.0000     0.0000    52.887  2.3891 ?       ?      0.000000       2.389116  
1 1 1 -8  5   25 o 24.668  2.1608 5921.09    1019.03   5921.09    1019.03   0.0000     0.0000    24.668  2.1608 ?       ?      0.000000       2.160814  
1 1 1 -8  5   26 o 13.593  2.3464 1835.23    593.694   1835.23    593.694   0.0000     0.0000    13.593  2.3464 ?       ?      0.000000       2.346448  
1 1 1 -8  5   27 o 61.709  2.5150 36831.17   2990.95   36831.17   2990.95   0.0000     0.0000    61.709  2.5150 ?       ?      0.000000       2.515026  
1 1 1 -8  5   28 o 50.105  2.3735 24295.65   2290.18   24295.65   2290.18   0.0000     0.0000    50.105  2.3735 ?       ?      0.000000       2.373549  
1 1 1 -8  6   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  6   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  6   3  o 236.567 6.2344 540764.50  28457.86  559229.31  40248.13  522304.50  40242.84  240.499 8.6799 232.401 8.9834 8.097626       12.49169  
1 1 1 -8  6   4  o 205.141 7.7881 406939.91  30798.02  406939.91  30798.02  0.0000     0.0000    205.141 7.7881 ?       ?      0.000000       7.788072  
1 1 1 -8  6   5  o 269.734 9.9404 703492.81  51691.99  703492.81  51691.99  0.0000     0.0000    269.734 9.9404 ?       ?      0.000000       9.940353  
1 1 1 -8  6   6  o 134.526 3.9216 174896.70  10177.43  166386.30  14399.19  183392.50  14386.94  131.144 5.6990 137.707 5.4204 -6.562378      7.865073  
1 1 1 -8  6   7  o 141.854 4.0731 194464.80  11146.84  204826.50  15776.13  184134.80  15751.92  145.536 5.6237 137.965 5.9258 7.570938       8.169527  
1 1 1 -8  6   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  6   9  o 80.296  2.8632 62336.42   4432.76   62336.42   4432.76   0.0000     0.0000    80.296  2.8632 ?       ?      0.000000       2.863154  
1 1 1 -8  6   10 o 238.112 6.2684 547851.81  28799.60  547851.81  28799.60  0.0000     0.0000    238.112 6.2684 ?       ?      0.000000       6.268351  
1 1 1 -8  6   11 o 164.974 4.5765 263005.41  14566.65  263005.41  14566.65  0.0000     0.0000    164.974 4.5765 ?       ?      0.000000       4.576509  
1 1 1 -8  6   12 o 117.840 3.5571 134208.80  8085.80   134208.80  8085.80   0.0000     0.0000    117.840 3.5571 ?       ?      0.000000       3.557117  
1 1 1 -8  6   13 o 257.101 6.7090 638706.62  33282.64  638706.62  33282.64  0.0000     0.0000    257.101 6.7090 ?       ?      0.000000       6.708978  
1 1 1 -8  6   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  6   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  6   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  6   17 o 17.844  2.2668 3124.10    763.529   3124.10    763.529   0.0000     0.0000    17.844  2.2668 ?       ?      0.000000       2.266750  
1 1 1 -8  6   18 o 70.933  2.6573 48653.05   3633.73   48653.05   3633.73   0.0000     0.0000    70.933  2.6573 ?       ?      0.000000       2.657302  
1 1 1 -8  6   19 o 22.667  2.1582 5006.02    933.329   5006.02    933.329   0.0000     0.0000    22.667  2.1582 ?       ?      0.000000       2.158168  
1 1 1 -8  6   20 o 75.741  2.7320 55465.71   3989.66   55465.71   3989.66   0.0000     0.0000    75.741  2.7320 ?       ?      0.000000       2.732044  
1 1 1 -8  6   21 o 113.909 3.4513 125405.10  7583.56   125405.10  7583.56   0.0000     0.0000    113.909 3.4513 ?       ?      0.000000       3.451325  
1 1 1 -8  6   22 o 112.280 3.4200 121843.80  7407.04   121843.80  7407.04   0.0000     0.0000    112.280 3.4200 ?       ?      0.000000       3.419964  
1 1 1 -8  6   23 o 69.141  2.6177 46226.98   3488.97   46226.98   3488.97   0.0000     0.0000    69.141  2.6177 ?       ?      0.000000       2.617673  
1 1 1 -8  6   24 o 55.167  2.4135 29442.99   2565.08   29442.99   2565.08   0.0000     0.0000    55.167  2.4135 ?       ?      0.000000       2.413497  
1 1 1 -8  6   25 o 18.828  2.2232 3470.81    792.819   3470.81    792.819   0.0000     0.0000    18.828  2.2232 ?       ?      0.000000       2.223215  
1 1 1 -8  6   26 o 12.221  2.3907 1492.29    544.019   1492.29    544.019   0.0000     0.0000    12.221  2.3907 ?       ?      0.000000       2.390705  
1 1 1 -8  6   27 o 80.150  2.8173 62106.80   4354.05   62106.80   4354.05   0.0000     0.0000    80.150  2.8173 ?       ?      0.000000       2.817334  
1 1 1 -8  6   28 o 52.094  2.4046 26260.08   2412.61   26260.08   2412.61   0.0000     0.0000    52.094  2.4046 ?       ?      0.000000       2.404610  
1 1 1 -8  7   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  7   2  o 117.966 5.0680 134622.20  11518.80  0.0000     0.0000    134622.20  11518.80  ?       ?      117.966 5.0680 0.000000       5.067967  
1 1 1 -8  7   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  7   4  o 173.058 4.7685 289410.31  15921.85  301733.19  22523.24  277101.09  22510.55  176.648 6.6140 169.262 6.9010 7.385834       9.558643  
1 1 1 -8  7   5  o 84.149  2.9232 68456.84   4743.16   67825.95   6710.44   69086.75   6705.24   83.707  4.1641 84.485  4.1221 -0.7783966     5.859318  
1 1 1 -8  7   6  o 206.670 5.5334 412731.09  22065.10  434502.31  31210.29  390975.31  31199.25  211.990 7.6360 201.061 8.0513 10.92911       11.09646  
1 1 1 -8  7   7  o 244.637 9.0942 578686.88  42890.25  0.0000     0.0000    578686.88  42890.25  ?       ?      244.637 9.0942 0.000000       9.094177  
1 1 1 -8  7   8  o 77.306  2.8026 57781.88   4177.23   55107.33   5920.94   60432.27   5894.14   75.435  4.0795 79.016  3.8744 -3.581039      5.626140  
1 1 1 -8  7   9  o 139.832 4.0435 188963.50  10907.88  188963.50  10907.88  0.0000     0.0000    139.832 4.0435 ?       ?      0.000000       4.043519  
1 1 1 -8  7   10 o 200.047 5.3811 386704.31  20770.21  386704.31  20770.21  0.0000     0.0000    200.047 5.3811 ?       ?      0.000000       5.381126  
1 1 1 -8  7   11 o 287.109 7.4309 796497.19  41167.48  796497.19  41167.48  0.0000     0.0000    287.109 7.4309 ?       ?      0.000000       7.430927  
1 1 1 -8  7   12 o 225.275 5.9612 490375.81  25911.69  490375.81  25911.69  0.0000     0.0000    225.275 5.9612 ?       ?      0.000000       5.961221  
1 1 1 -8  7   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  7   14 o 173.976 4.7761 292486.50  16031.78  292486.50  16031.78  0.0000     0.0000    173.976 4.7761 ?       ?      0.000000       4.776103  
1 1 1 -8  7   15 o 58.730  3.5428 33427.00   3999.59   33427.00   3999.59   0.0000     0.0000    58.730  3.5428 ?       ?      0.000000       3.542827  
1 1 1 -8  7   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  7   17 o 97.147  4.4158 91317.31   8262.78   91317.31   8262.78   0.0000     0.0000    97.147  4.4158 ?       ?      0.000000       4.415753  
1 1 1 -8  7   18 o 93.655  4.3658 84879.37   7874.51   84879.37   7874.51   0.0000     0.0000    93.655  4.3658 ?       ?      0.000000       4.365768  
1 1 1 -8  7   19 o 55.100  2.4149 29372.19   2563.48   29372.19   2563.48   0.0000     0.0000    55.100  2.4149 ?       ?      0.000000       2.414933  
1 1 1 -8  7   20 o 67.026  2.5899 43444.07   3346.02   43444.07   3346.02   0.0000     0.0000    67.026  2.5899 ?       ?      0.000000       2.589858  
1 1 1 -8  7   21 o 53.455  2.3924 27647.04   2463.48   27647.04   2463.48   0.0000     0.0000    53.455  2.3924 ?       ?      0.000000       2.392382  
1 1 1 -8  7   22 o 15.744  2.2219 2440.87    656.818   2440.87    656.818   0.0000     0.0000    15.744  2.2219 ?       ?      0.000000       2.221941  
1 1 1 -8  7   23 o 85.117  2.8958 70037.86   4753.10   70037.86   4753.10   0.0000     0.0000    85.117  2.8958 ?       ?      0.000000       2.895777  
1 1 1 -8  7   24 o 29.391  2.1729 8386.64    1224.60   8386.64    1224.60   0.0000     0.0000    29.391  2.1729 ?       ?      0.000000       2.172882  
1 1 1 -8  7   25 o 44.258  2.3023 18965.00   1961.06   18965.00   1961.06   0.0000     0.0000    44.258  2.3023 ?       ?      0.000000       2.302330  
1 1 1 -8  7   26 o 32.202  2.2164 10060.63   1369.97   10060.63   1369.97   0.0000     0.0000    32.202  2.2164 ?       ?      0.000000       2.216416  
1 1 1 -8  7   27 o 40.971  2.2708 16258.32   1789.66   16258.32   1789.66   0.0000     0.0000    40.971  2.2708 ?       ?      0.000000       2.270761  
1 1 1 -8  8   1  o 271.128 9.9872 710781.88  52203.96  0.0000     0.0000    710781.88  52203.96  ?       ?      271.128 9.9872 0.000000       9.987176  
1 1 1 -8  8   2  o 29.796  2.2089 8619.50    1261.98   7802.89    1789.28   9427.82    1780.17   28.229  3.3471 31.102  3.0010 -2.873226      4.495455  
1 1 1 -8  8   3  o 123.785 3.6972 148088.00  8828.41   156556.30  12475.44  139592.91  12495.09  127.230 5.0876 120.114 5.4004 7.115791       7.419467  
1 1 1 -8  8   4  o 183.584 5.0079 325681.69  17738.40  309701.91  25090.17  341650.69  25081.62  178.943 7.2756 187.974 6.9210 -9.031265      10.04164  
1 1 1 -8  8   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  8   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  8   7  o 127.096 3.7626 156115.41  9225.05   157388.09  13056.83  154846.91  13035.57  127.559 5.3119 126.521 5.3471 1.037270       7.537077  
1 1 1 -8  8   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  8   9  o 122.254 3.6731 144449.41  8662.24   144449.41  8662.24   0.0000     0.0000    122.254 3.6731 ?       ?      0.000000       3.673086  
1 1 1 -8  8   10 o 84.978  2.9426 69812.74   4821.90   69812.74   4821.90   0.0000     0.0000    84.978  2.9426 ?       ?      0.000000       2.942639  
1 1 1 -8  8   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  8   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  8   13 o 207.306 5.5393 415272.41  22156.97  415272.41  22156.97  0.0000     0.0000    207.306 5.5393 ?       ?      0.000000       5.539343  
1 1 1 -8  8   14 o 223.080 5.9095 480867.19  25436.46  480867.19  25436.46  0.0000     0.0000    223.080 5.9095 ?       ?      0.000000       5.909480  
1 1 1 -8  8   15 o 291.892 7.5378 823255.38  42455.20  823255.38  42455.20  0.0000     0.0000    291.892 7.5378 ?       ?      0.000000       7.537756  
1 1 1 -8  8   16 o 254.611 9.4221 626825.62  46248.98  626825.62  46248.98  0.0000     0.0000    254.611 9.4221 ?       ?      0.000000       9.422059  
1 1 1 -8  8   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  8   18 o 94.450  3.0744 86231.27   5600.35   86231.27   5600.35   0.0000     0.0000    94.450  3.0744 ?       ?      0.000000       3.074409  
1 1 1 -8  8   19 o 69.308  2.6321 46450.88   3516.62   46450.88   3516.62   0.0000     0.0000    69.308  2.6321 ?       ?      0.000000       2.632096  
1 1 1 -8  8   20 o 15.497  2.2519 2367.50    654.224   2367.50    654.224   0.0000     0.0000    15.497  2.2519 ?       ?      0.000000       2.251880  
1 1 1 -8  8   21 o 42.137  2.2640 17193.83   1835.53   17193.83   1835.53   0.0000     0.0000    42.137  2.2640 ?       ?      0.000000       2.263959  
1 1 1 -8  8   22 o 34.568  2.2008 11585.25   1461.59   11585.25   1461.59   0.0000     0.0000    34.568  2.2008 ?       ?      0.000000       2.200808  
1 1 1 -8  8   23 o 67.131  2.5914 43579.96   3353.27   43579.96   3353.27   0.0000     0.0000    67.131  2.5914 ?       ?      0.000000       2.591400  
1 1 1 -8  8   24 o 65.255  2.5681 41181.38   3229.98   41181.38   3229.98   0.0000     0.0000    65.255  2.5681 ?       ?      0.000000       2.568056  
1 1 1 -8  8   25 o 55.128  2.4277 29402.42   2578.28   29402.42   2578.28   0.0000     0.0000    55.128  2.4277 ?       ?      0.000000       2.427705  
1 1 1 -8  8   26 o 23.253  2.2437 5269.72    995.065   5269.72    995.065   0.0000     0.0000    23.253  2.2437 ?       ?      0.000000       2.243678  
1 1 1 -8  9   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  9   2  o 233.241 8.7337 526039.81  39270.37  526039.81  39270.37  0.0000     0.0000    233.241 8.7337 ?       ?      0.000000       8.733693  
1 1 1 -8  9   3  o 206.104 5.5246 410473.81  21969.73  449432.81  31075.94  371545.19  31063.85  215.611 7.4745 195.985 8.2256 19.62599       11.11433  
1 1 1 -8  9   4  o 184.496 5.0268 328925.09  17893.77  324808.00  25301.60  333044.91  25309.63  183.266 7.1626 185.582 7.0748 -2.316101      10.06761  
1 1 1 -8  9   5  o 124.915 3.7217 150805.50  8968.24   160427.70  12691.65  141209.30  12674.39  128.795 5.1127 120.807 5.4466 7.988022       7.470311  
1 1 1 -8  9   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  9   7  o 178.285 4.8833 307154.41  16797.66  322268.69  23773.14  292085.00  23737.85  182.563 6.7545 173.778 7.0881 8.785172       9.791054  
1 1 1 -8  9   8  o 159.773 4.4652 246688.20  13764.26  255008.20  19488.41  238407.09  19442.87  162.390 6.2258 156.999 6.4262 5.390854       8.947412  
1 1 1 -8  9   9  o 81.211  2.8871 63765.11   4520.85   63765.11   4520.85   0.0000     0.0000    81.211  2.8871 ?       ?      0.000000       2.887114  
1 1 1 -8  9   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  9   11 o 209.026 5.5906 422194.19  22547.72  422194.19  22547.72  0.0000     0.0000    209.026 5.5906 ?       ?      0.000000       5.590648  
1 1 1 -8  9   12 f 44.269  2.3325 18976.09   1987.07   18976.09   1987.07   0.0000     0.0000    44.269  2.3325 ?       ?      0.000000       2.332472  
1 1 1 -8  9   13 o 205.285 5.4951 407216.91  21765.65  407216.91  21765.65  0.0000     0.0000    205.285 5.4951 ?       ?      0.000000       5.495096  
1 1 1 -8  9   14 o 164.249 4.5615 260698.50  14455.02  260698.50  14455.02  0.0000     0.0000    164.249 4.5615 ?       ?      0.000000       4.561500  
1 1 1 -8  9   15 o 252.084 6.5938 614026.00  32072.71  614026.00  32072.71  0.0000     0.0000    252.084 6.5938 ?       ?      0.000000       6.593774  
1 1 1 -8  9   16 o 202.059 5.4033 394518.31  21065.77  394518.31  21065.77  0.0000     0.0000    202.059 5.4033 ?       ?      0.000000       5.403300  
1 1 1 -8  9   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  9   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  9   19 o 39.763  2.2391 15315.72   1712.46   15315.72   1712.46   0.0000     0.0000    39.763  2.2391 ?       ?      0.000000       2.239073  
1 1 1 -8  9   20 o 28.345  2.1510 7802.65    1168.68   7802.65    1168.68   0.0000     0.0000    28.345  2.1510 ?       ?      0.000000       2.151022  
1 1 1 -8  9   21 o 62.159  2.5157 37369.21   3013.60   37369.21   3013.60   0.0000     0.0000    62.159  2.5157 ?       ?      0.000000       2.515664  
1 1 1 -8  9   22 o 76.221  3.8450 56240.55   5641.53   56240.55   5641.53   0.0000     0.0000    76.221  3.8450 ?       ?      0.000000       3.845027  
1 1 1 -8  9   23 o 10.213  2.5270 1047.26    495.671   1047.26    495.671   0.0000     0.0000    10.213  2.5270 ?       ?      0.000000       2.527026  
1 1 1 -8  9   24 o 38.701  2.2560 14511.40   1678.84   14511.40   1678.84   0.0000     0.0000    38.701  2.2560 ?       ?      0.000000       2.256044  
1 1 1 -8  9   25 o 13.151  2.3898 1722.21    584.620   1722.21    584.620   0.0000     0.0000    13.151  2.3898 ?       ?      0.000000       2.389818  
1 1 1 -8  9   26 o 48.101  2.3473 22394.35   2173.89   22394.35   2173.89   0.0000     0.0000    48.101  2.3473 ?       ?      0.000000       2.347296  
1 1 1 -8  10  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  10  2  o 50.265  2.4133 24453.27   2335.77   24758.77   3321.19   24154.28   3285.67   50.521  3.4243 49.897  3.4306 0.6238632      4.847138  
1 1 1 -8  10  3  o 79.495  2.8625 61099.76   4387.42   59127.75   6227.49   63043.22   6182.26   78.142  4.1414 80.703  3.9789 -2.561058      5.743109  
1 1 1 -8  10  4  o 86.002  2.9679 71504.73   4921.96   72712.09   6973.28   70306.05   6948.19   86.676  4.1782 85.224  4.2349 1.452286       5.949099  
1 1 1 -8  10  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  10  6  o 158.616 4.4474 243128.30  13610.03  235295.80  19265.57  250931.50  19229.44  155.970 6.4097 161.086 6.1928 -5.115799      8.912659  
1 1 1 -8  10  7  o 258.934 6.7689 647851.19  33819.24  628653.62  47856.33  667002.88  47798.97  254.970 9.7369 262.654 9.4387 -7.683655      13.56080  
1 1 1 -8  10  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  10  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  10  10 o 64.339  2.6118 40037.58   3238.52   40037.58   3238.52   0.0000     0.0000    64.339  2.6118 ?       ?      0.000000       2.611824  
1 1 1 -8  10  11 o 53.013  2.4401 27195.14   2491.52   27195.14   2491.52   0.0000     0.0000    53.013  2.4401 ?       ?      0.000000       2.440140  
1 1 1 -8  10  12 o 95.348  3.1267 87879.86   5749.71   87879.86   5749.71   0.0000     0.0000    95.348  3.1267 ?       ?      0.000000       3.126745  
1 1 1 -8  10  13 o 44.610  2.3392 19268.74   2008.20   19268.74   2008.20   0.0000     0.0000    44.610  2.3392 ?       ?      0.000000       2.339200  
1 1 1 -8  10  14 o 141.758 4.0678 194202.41  11124.73  194202.41  11124.73  0.0000     0.0000    141.758 4.0678 ?       ?      0.000000       4.067808  
1 1 1 -8  10  15 o 62.567  2.5559 37862.56   3081.82   37862.56   3081.82   0.0000     0.0000    62.567  2.5559 ?       ?      0.000000       2.555936  
1 1 1 -8  10  16 o 97.257  3.1445 91430.59   5898.25   91430.59   5898.25   0.0000     0.0000    97.257  3.1445 ?       ?      0.000000       3.144459  
1 1 1 -8  10  17 o 84.746  2.9006 69429.48   4740.19   69429.48   4740.19   0.0000     0.0000    84.746  2.9006 ?       ?      0.000000       2.900605  
1 1 1 -8  10  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  10  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  10  20 o 47.205  2.3183 21568.57   2107.00   21568.57   2107.00   0.0000     0.0000    47.205  2.3183 ?       ?      0.000000       2.318340  
1 1 1 -8  10  21 o 49.018  2.3425 23254.04   2211.06   23254.04   2211.06   0.0000     0.0000    49.018  2.3425 ?       ?      0.000000       2.342481  
1 1 1 -8  10  22 o 48.418  2.3467 22690.26   2187.80   22690.26   2187.80   0.0000     0.0000    48.418  2.3467 ?       ?      0.000000       2.346728  
1 1 1 -8  10  23 o 82.111  2.8551 65181.81   4520.56   65181.81   4520.56   0.0000     0.0000    82.111  2.8551 ?       ?      0.000000       2.855113  
1 1 1 -8  10  24 o 86.983  2.9439 73141.98   4938.15   73141.98   4938.15   0.0000     0.0000    86.983  2.9439 ?       ?      0.000000       2.943917  
1 1 1 -8  10  25 o 23.423  2.2239 5345.54    993.916   5345.54    993.916   0.0000     0.0000    23.423  2.2239 ?       ?      0.000000       2.223858  
1 1 1 -8  11  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  11  2  o 246.445 6.4669 586867.88  30751.89  609832.31  43500.01  563925.31  43479.48  251.147 8.9832 241.483 9.3409 9.664001       12.95957  
1 1 1 -8  11  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  11  4  o 241.497 6.3453 563536.00  29567.72  615168.50  41854.13  512095.81  41776.11  252.258 8.6040 230.098 9.4212 22.16029       12.75882  
1 1 1 -8  11  5  o 151.624 4.3034 222168.59  12588.30  213560.09  17830.54  230723.30  17774.67  148.586 6.2276 154.462 5.9699 -5.875656      8.626863  
1 1 1 -8  11  6  o 212.358 8.0360 436072.31  32896.83  436072.31  32896.83  0.0000     0.0000    212.358 8.0360 ?       ?      0.000000       8.036000  
1 1 1 -8  11  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  11  8  o 164.694 4.5919 262115.20  14590.64  235811.09  20672.76  288224.41  20596.02  156.121 6.8734 172.658 6.1868 -16.53690      9.247751  
1 1 1 -8  11  9  o 155.991 4.4026 235150.30  13249.71  235150.30  13249.71  0.0000     0.0000    155.991 4.4026 ?       ?      0.000000       4.402619  
1 1 1 -8  11  10 o 113.722 3.5000 124996.80  7677.51   124996.80  7677.51   0.0000     0.0000    113.722 3.5000 ?       ?      0.000000       3.499966  
1 1 1 -8  11  11 o 92.400  3.0788 82533.21   5486.37   82533.21   5486.37   0.0000     0.0000    92.400  3.0788 ?       ?      0.000000       3.078849  
1 1 1 -8  11  12 o 247.871 6.5009 593676.19  31092.30  593676.19  31092.30  0.0000     0.0000    247.871 6.5009 ?       ?      0.000000       6.500887  
1 1 1 -8  11  13 o 83.719  2.9153 67760.46   4706.29   67760.46   4706.29   0.0000     0.0000    83.719  2.9153 ?       ?      0.000000       2.915329  
1 1 1 -8  11  14 o 177.902 4.8762 305835.50  16737.06  305835.50  16737.06  0.0000     0.0000    177.902 4.8762 ?       ?      0.000000       4.876164  
1 1 1 -8  11  15 o 130.975 3.8342 165787.20  9687.82   165787.20  9687.82   0.0000     0.0000    130.975 3.8342 ?       ?      0.000000       3.834198  
1 1 1 -8  11  16 o 70.757  2.6778 48412.41   3652.52   48412.41   3652.52   0.0000     0.0000    70.757  2.6778 ?       ?      0.000000       2.677809  
1 1 1 -8  11  17 o 52.212  2.3974 26378.36   2410.84   26378.36   2410.84   0.0000     0.0000    52.212  2.3974 ?       ?      0.000000       2.397357  
1 1 1 -8  11  18 o 28.839  2.1522 8075.76    1190.04   8075.76    1190.04   0.0000     0.0000    28.839  2.1522 ?       ?      0.000000       2.152226  
1 1 1 -8  11  19 o 50.586  3.4181 24822.01   3319.58   24822.01   3319.58   0.0000     0.0000    50.586  3.4181 ?       ?      0.000000       3.418076  
1 1 1 -8  11  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  11  21 o 68.962  3.6753 46052.62   4877.07   46052.62   4877.07   0.0000     0.0000    68.962  3.6753 ?       ?      0.000000       3.675272  
1 1 1 -8  11  22 o 29.301  2.1929 8336.37    1231.86   8336.37    1231.86   0.0000     0.0000    29.301  2.1929 ?       ?      0.000000       2.192886  
1 1 1 -8  11  23 o 83.818  2.8872 67918.59   4666.52   67918.59   4666.52   0.0000     0.0000    83.818  2.8872 ?       ?      0.000000       2.887192  
1 1 1 -8  11  24 o 58.400  2.4863 32992.07   2797.64   32992.07   2797.64   0.0000     0.0000    58.400  2.4863 ?       ?      0.000000       2.486253  
1 1 1 -8  12  1  o 207.264 5.5540 415107.19  22211.00  437448.50  31402.46  392741.31  31419.75  212.707 7.6570 201.513 8.0901 11.19400       11.13910  
1 1 1 -8  12  2  o 183.524 5.0075 325468.41  17731.16  314462.81  25081.89  336463.09  25069.40  180.317 7.2172 186.537 6.9713 -6.220123      10.03432  
1 1 1 -8  12  3  o 143.249 4.1151 198307.41  11372.37  202477.50  16086.13  194140.59  16079.79  144.692 5.7683 141.672 5.8900 3.019943       8.244129  
1 1 1 -8  12  4  o 126.446 3.7630 154524.30  9178.73   151814.20  12993.73  157223.59  12967.68  125.272 5.3835 127.493 5.2782 -2.220757      7.539316  
1 1 1 -8  12  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  12  6  o 147.085 5.9366 209240.00  16828.41  0.0000     0.0000    209240.00  16828.41  ?       ?      147.085 5.9366 0.000000       5.936598  
1 1 1 -8  12  7  o 208.659 5.6042 420715.19  22562.60  368160.81  31946.28  473020.50  31870.53  195.077 8.5002 221.204 7.4712 -26.12636      11.31688  
1 1 1 -8  12  8  o 80.673  2.8652 62921.52   4456.70   65619.18   6328.28   60267.00   6277.48   82.339  3.9916 78.894  4.1346 3.444977       5.746952  
1 1 1 -8  12  9  o 89.390  3.0400 77246.58   5240.28   77246.58   5240.28   0.0000     0.0000    89.390  3.0400 ?       ?      0.000000       3.039963  
1 1 1 -8  12  10 o 180.169 4.9404 313679.50  17173.63  313679.50  17173.63  0.0000     0.0000    180.169 4.9404 ?       ?      0.000000       4.940405  
1 1 1 -8  12  11 o 99.806  3.2247 96287.27   6207.28   96287.27   6207.28   0.0000     0.0000    99.806  3.2247 ?       ?      0.000000       3.224660  
1 1 1 -8  12  12 o 170.916 4.7207 282291.31  15566.81  282291.31  15566.81  0.0000     0.0000    170.916 4.7207 ?       ?      0.000000       4.720661  
1 1 1 -8  12  13 o 103.451 3.2852 103443.90  6555.02   103443.90  6555.02   0.0000     0.0000    103.451 3.2852 ?       ?      0.000000       3.285197  
1 1 1 -8  12  14 o 172.422 4.7495 287284.81  15800.07  287284.81  15800.07  0.0000     0.0000    172.422 4.7495 ?       ?      0.000000       4.749537  
1 1 1 -8  12  15 o 29.336  2.2073 8357.32    1241.39   8357.32    1241.39   0.0000     0.0000    29.336  2.2073 ?       ?      0.000000       2.207330  
1 1 1 -8  12  16 o 94.574  3.0970 86459.05   5648.76   86459.05   5648.76   0.0000     0.0000    94.574  3.0970 ?       ?      0.000000       3.096969  
1 1 1 -8  12  17 f 34.183  2.2213 11330.63   1458.48   11330.63   1458.48   0.0000     0.0000    34.183  2.2213 ?       ?      0.000000       2.221344  
1 1 1 -8  12  18 o 77.451  2.7808 57998.54   4152.61   57998.54   4152.61   0.0000     0.0000    77.451  2.7808 ?       ?      0.000000       2.780788  
1 1 1 -8  12  19 o 134.141 3.8828 173894.00  10048.07  173894.00  10048.07  0.0000     0.0000    134.141 3.8828 ?       ?      0.000000       3.882841  
1 1 1 -8  12  20 o 98.666  3.1537 94097.96   6001.48   94097.96   6001.48   0.0000     0.0000    98.666  3.1537 ?       ?      0.000000       3.153686  
1 1 1 -8  12  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  12  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  12  23 o 55.159  3.4048 29490.39   3609.22   29490.39   3609.22   0.0000     0.0000    55.159  3.4048 ?       ?      0.000000       3.404794  
1 1 1 -8  13  1  o 168.870 4.6772 275573.19  15238.76  277129.50  21535.07  274012.31  21566.69  169.282 6.5999 168.324 6.6476 0.9580841      9.367431  
1 1 1 -8  13  2  f 113.033 3.4805 123487.20  7588.51   120370.00  10733.51  126602.40  10730.03  111.538 4.9956 114.401 4.8678 -2.862267      6.975125  
1 1 1 -8  13  3  o 165.813 6.5334 265893.91  20880.20  265893.91  20880.20  0.0000     0.0000    165.813 6.5334 ?       ?      0.000000       6.533387  
1 1 1 -8  13  4  o 175.568 6.8420 298089.69  23153.81  0.0000     0.0000    298089.69  23153.81  ?       ?      175.568 6.8420 0.000000       6.841967  
1 1 1 -8  13  5  o 53.769  2.4711 27975.55   2559.11   27455.70   3627.23   28490.77   3611.08   53.205  3.5505 54.208  3.4676 -1.003376      4.962849  
1 1 1 -8  13  6  o 57.387  2.5243 31860.96   2790.69   26601.42   3967.50   37011.32   3926.10   52.338  3.9545 61.823  3.3003 -9.484997      5.150790  
1 1 1 -8  13  7  o 233.468 6.1772 526695.38  27827.01  511350.69  39418.05  541939.88  39288.95  229.951 8.8930 236.749 8.6075 -6.798523      12.37637  
1 1 1 -8  13  8  o 160.901 4.5113 250183.70  14004.36  242137.80  19880.41  258108.80  19730.74  158.221 6.5202 163.374 6.2652 -5.153214      9.042497  
1 1 1 -8  13  9  o 104.702 3.3376 105961.80  6740.05   105961.80  6740.05   0.0000     0.0000    104.702 3.3376 ?       ?      0.000000       3.337601  
1 1 1 -8  13  10 o 95.945  3.1560 88983.73   5839.73   88983.73   5839.73   0.0000     0.0000    95.945  3.1560 ?       ?      0.000000       3.155979  
1 1 1 -8  13  11 o 204.752 5.4982 405107.69  21721.20  405107.69  21721.20  0.0000     0.0000    204.752 5.4982 ?       ?      0.000000       5.498173  
1 1 1 -8  13  12 o 221.814 5.8930 475429.19  25221.60  475429.19  25221.60  0.0000     0.0000    221.814 5.8930 ?       ?      0.000000       5.893020  
1 1 1 -8  13  13 o 91.004  3.0502 80058.09   5353.14   80058.09   5353.14   0.0000     0.0000    91.004  3.0502 ?       ?      0.000000       3.050239  
1 1 1 -8  13  14 o 134.134 3.9131 173878.09  10125.61  173878.09  10125.61  0.0000     0.0000    134.134 3.9131 ?       ?      0.000000       3.913076  
1 1 1 -8  13  15 f 35.808  2.2398 12429.37   1541.09   12429.37   1541.09   0.0000     0.0000    35.808  2.2398 ?       ?      0.000000       2.239767  
1 1 1 -8  13  16 o 73.752  2.7235 52594.63   3872.46   52594.63   3872.46   0.0000     0.0000    73.752  2.7235 ?       ?      0.000000       2.723512  
1 1 1 -8  13  17 o 99.966  3.2025 96593.78   6174.59   96593.78   6174.59   0.0000     0.0000    99.966  3.2025 ?       ?      0.000000       3.202486  
1 1 1 -8  13  18 o 83.504  2.8902 67411.63   4653.88   67411.63   4653.88   0.0000     0.0000    83.504  2.8902 ?       ?      0.000000       2.890233  
1 1 1 -8  13  19 o 92.918  3.0563 83457.68   5476.93   83457.68   5476.93   0.0000     0.0000    92.918  3.0563 ?       ?      0.000000       3.056330  
1 1 1 -8  13  20 o 76.764  2.7665 56974.85   4094.62   56974.85   4094.62   0.0000     0.0000    76.764  2.7665 ?       ?      0.000000       2.766529  
1 1 1 -8  13  21 o 70.433  2.6670 47970.38   3621.10   47970.38   3621.10   0.0000     0.0000    70.433  2.6670 ?       ?      0.000000       2.666982  
1 1 1 -8  13  22 o 71.796  2.6965 49844.16   3732.16   49844.16   3732.16   0.0000     0.0000    71.796  2.6965 ?       ?      0.000000       2.696507  
1 1 1 -8  13  23 o 60.916  2.5203 35892.83   2958.55   35892.83   2958.55   0.0000     0.0000    60.916  2.5203 ?       ?      0.000000       2.520318  
1 1 1 -8  14  1  o 152.835 4.3172 225730.59  12729.71  185430.30  17983.17  266204.91  18021.94  138.412 6.7480 165.943 5.6318 -27.53033      8.789285  
1 1 1 -8  14  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  14  3  o 33.918  3.2925 11213.56   2129.62   0.0000     0.0000    11213.56   2129.62   ?       ?      33.918  3.2925 0.000000       3.292524  
1 1 1 -8  14  4  o 99.015  3.2136 94768.08   6136.83   81248.74   8678.39   108289.80  8679.17   91.597  4.9241 105.814 4.2559 -14.21684      6.508422  
1 1 1 -8  14  5  o 142.915 4.1134 197384.80  11341.06  183234.30  16050.61  211493.30  16026.79  137.621 6.0540 147.889 5.6218 -10.26796      8.261672  
1 1 1 -8  14  6  o 81.118  2.8886 63618.60   4517.96   54295.64   6406.96   72839.80   6371.90   74.854  4.4522 86.769  3.8118 -11.91512      5.861062  
1 1 1 -8  14  7  o 115.854 3.5511 129726.80  7935.69   112374.10  11255.75  146877.50  11190.06  107.742 5.4270 123.243 4.7102 -15.50109      7.186025  
1 1 1 -8  14  8  o 92.059  3.0853 81926.13   5477.42   77169.73   7797.74   86558.92   7695.75   89.282  4.5373 94.585  4.2237 -5.303345      6.198972  
1 1 1 -8  14  9  o 80.105  2.8954 62042.58   4471.77   62042.58   4471.77   0.0000     0.0000    80.105  2.8954 ?       ?      0.000000       2.895367  
1 1 1 -8  14  10 o 130.800 3.8627 165345.20  9746.64   165345.20  9746.64   0.0000     0.0000    130.800 3.8627 ?       ?      0.000000       3.862733  
1 1 1 -8  14  11 o 93.749  3.1278 84959.70   5654.96   84959.70   5654.96   0.0000     0.0000    93.749  3.1278 ?       ?      0.000000       3.127832  
1 1 1 -8  14  12 o 152.008 4.3089 223297.41  12636.54  223297.41  12636.54  0.0000     0.0000    152.008 4.3089 ?       ?      0.000000       4.308931  
1 1 1 -8  14  13 o 40.888  2.3101 16194.45   1816.72   16194.45   1816.72   0.0000     0.0000    40.888  2.3101 ?       ?      0.000000       2.310138  
1 1 1 -8  14  14 o 38.996  2.2764 14733.54   1706.88   14733.54   1706.88   0.0000     0.0000    38.996  2.2764 ?       ?      0.000000       2.276417  
1 1 1 -8  14  15 o 68.650  2.6497 45574.95   3506.25   45574.95   3506.25   0.0000     0.0000    68.650  2.6497 ?       ?      0.000000       2.649652  
1 1 1 -8  14  16 o 90.988  3.0406 80029.45   5335.34   80029.45   5335.34   0.0000     0.0000    90.988  3.0406 ?       ?      0.000000       3.040607  
1 1 1 -8  14  17 o 65.651  2.5942 41683.30   3282.66   41683.30   3282.66   0.0000     0.0000    65.651  2.5942 ?       ?      0.000000       2.594234  
1 1 1 -8  14  18 o 119.448 3.5727 137893.59  8232.13   137893.59  8232.13   0.0000     0.0000    119.448 3.5727 ?       ?      0.000000       3.572669  
1 1 1 -8  14  19 o 104.925 3.2807 106410.60  6639.60   106410.60  6639.60   0.0000     0.0000    104.925 3.2807 ?       ?      0.000000       3.280692  
1 1 1 -8  14  20 o 35.860  2.2503 12465.99   1550.54   12465.99   1550.54   0.0000     0.0000    35.860  2.2503 ?       ?      0.000000       2.250288  
1 1 1 -8  14  21 o 39.704  2.2839 15272.44   1743.86   15272.44   1743.86   0.0000     0.0000    39.704  2.2839 ?       ?      0.000000       2.283920  
1 1 1 -8  14  22 o 12.992  2.4941 1684.97    603.005   1684.97    603.005   0.0000     0.0000    12.992  2.4941 ?       ?      0.000000       2.494068  
1 1 1 -8  15  1  o 158.810 6.3196 243917.00  19343.16  0.0000     0.0000    243917.00  19343.16  ?       ?      158.810 6.3196 0.000000       6.319578  
1 1 1 -8  15  2  o 13.841  2.4997 1906.95    643.581   450.393    881.942   3566.07    941.275   8.9633  3.5082 19.037  2.6305 -10.07404      4.384840  
1 1 1 -8  15  3  o 116.741 3.5604 131718.80  8017.56   111890.50  11325.58  151638.20  11351.55  107.507 5.4730 125.227 4.7022 -17.72068      7.215571  
1 1 1 -8  15  4  o 118.920 3.6059 136681.00  8271.64   126757.50  11691.41  146626.50  11704.32  114.451 5.3039 123.128 4.9322 -8.676994      7.242795  
1 1 1 -8  15  5  o 35.131  2.2917 11968.36   1546.34   8464.48    2174.58   15552.46   2199.33   29.345  3.9363 40.031  2.8638 -10.68516      4.867878  
1 1 1 -8  15  6  o 107.940 3.3832 112614.60  7043.75   111086.10  9983.43   114129.70  9939.44   107.149 4.8371 108.614 4.7501 -1.464722      6.779415  
1 1 1 -8  15  7  o 40.980  2.3265 16267.93   1833.60   14611.78   2603.12   17898.82   2583.19   38.741  3.5176 42.939  3.1367 -4.198650      4.713050  
1 1 1 -8  15  8  o 69.550  2.6929 46778.20   3610.18   44020.95   5140.63   49461.46   5071.20   67.403  3.9667 71.475  3.6863 -4.072456      5.415157  
1 1 1 -8  15  9  o 25.440  2.2789 6299.42    1107.75   6299.42    1107.75   0.0000     0.0000    25.440  2.2789 ?       ?      0.000000       2.278861  
1 1 1 -8  15  10 o 84.240  2.9467 68607.07   4786.51   68607.07   4786.51   0.0000     0.0000    84.240  2.9467 ?       ?      0.000000       2.946723  
1 1 1 -8  15  11 o 79.896  2.8694 61718.25   4420.27   61718.25   4420.27   0.0000     0.0000    79.896  2.8694 ?       ?      0.000000       2.869442  
1 1 1 -8  15  12 o 125.798 3.7553 152944.91  9112.90   152944.91  9112.90   0.0000     0.0000    125.798 3.7553 ?       ?      0.000000       3.755251  
1 1 1 -8  15  13 o 81.153  2.8956 63674.11   4530.87   63674.11   4530.87   0.0000     0.0000    81.153  2.8956 ?       ?      0.000000       2.895631  
1 1 1 -8  15  14 o 73.633  3.9742 52506.55   5630.47   52506.55   5630.47   0.0000     0.0000    73.633  3.9742 ?       ?      0.000000       3.974224  
1 1 1 -8  15  15 o 65.121  2.6052 41013.88   3269.74   41013.88   3269.74   0.0000     0.0000    65.121  2.6052 ?       ?      0.000000       2.605208  
1 1 1 -8  15  16 o 23.018  2.2305 5164.28    979.104   5164.28    979.104   0.0000     0.0000    23.018  2.2305 ?       ?      0.000000       2.230458  
1 1 1 -8  15  17 o 28.890  2.2040 8106.42    1220.39   8106.42    1220.39   0.0000     0.0000    28.890  2.2040 ?       ?      0.000000       2.203963  
1 1 1 -8  15  18 o 81.990  2.8733 64991.97   4542.52   64991.97   4542.52   0.0000     0.0000    81.990  2.8733 ?       ?      0.000000       2.873260  
1 1 1 -8  15  19 o 53.798  2.4334 28004.18   2521.70   28004.18   2521.70   0.0000     0.0000    53.798  2.4334 ?       ?      0.000000       2.433446  
1 1 1 -8  15  20 o 74.673  2.7531 53916.54   3963.45   53916.54   3963.45   0.0000     0.0000    74.673  2.7531 ?       ?      0.000000       2.753100  
1 1 1 -8  15  21 o 34.806  2.2314 11745.75   1491.97   11745.75   1491.97   0.0000     0.0000    34.806  2.2314 ?       ?      0.000000       2.231391  
1 1 1 -8  16  1  o 63.461  2.5945 38952.33   3173.03   30015.21   4450.11   48194.93   4525.52   55.597  4.1752 70.570  3.3300 -14.97284      5.340526  
1 1 1 -8  16  2  o 79.672  2.8579 61371.73   4390.17   56594.20   6184.87   66223.39   6232.67   76.442  4.2058 82.722  3.9125 -6.280319      5.744258  
1 1 1 -8  16  3  o 127.115 3.7731 156161.50  9252.19   145825.80  13068.55  166548.00  13100.65  122.766 5.5263 131.230 5.1795 -8.463684      7.574097  
1 1 1 -8  16  4  o 59.409  2.5482 34142.66   2916.72   32897.84   4112.67   35402.36   4137.18   58.253  3.6744 60.446  3.5599 -2.192112      5.116089  
1 1 1 -8  16  5  o 215.639 5.7495 449329.09  23922.35  468277.00  33834.88  430389.09  33827.76  220.073 7.9742 210.957 8.3196 9.116287       11.52404  
1 1 1 -8  16  6  o 18.441  2.2780 3333.73    794.038   3331.18    1102.21   3336.49    1144.89   18.302  3.2367 18.300  3.3634 0.2225876E-02  4.667847  
1 1 1 -8  16  7  o 108.833 3.3998 114483.40  7136.97   109271.30  10117.22  119646.40  10069.36  106.263 4.9436 111.215 4.6988 -4.951424      6.820390  
1 1 1 -8  16  8  o 122.042 5.2058 144082.41  12241.42  144082.41  12241.42  0.0000     0.0000    122.042 5.2058 ?       ?      0.000000       5.205830  
1 1 1 -8  16  9  o 101.983 3.2771 100531.80  6445.81   100531.80  6445.81   0.0000     0.0000    101.983 3.2771 ?       ?      0.000000       3.277060  
1 1 1 -8  16  10 o 86.157  2.9769 71762.80   4945.80   71762.80   4945.80   0.0000     0.0000    86.157  2.9769 ?       ?      0.000000       2.976931  
1 1 1 -8  16  11 o 78.212  2.8345 59145.09   4274.20   59145.09   4274.20   0.0000     0.0000    78.212  2.8345 ?       ?      0.000000       2.834454  
1 1 1 -8  16  12 o 59.668  2.5353 34439.96   2914.85   34439.96   2914.85   0.0000     0.0000    59.668  2.5353 ?       ?      0.000000       2.535348  
1 1 1 -8  16  13 o 54.338  2.4498 28568.73   2564.18   28568.73   2564.18   0.0000     0.0000    54.338  2.4498 ?       ?      0.000000       2.449806  
1 1 1 -8  16  14 o 73.041  2.7161 51585.89   3824.64   51585.89   3824.64   0.0000     0.0000    73.041  2.7161 ?       ?      0.000000       2.716140  
1 1 1 -8  16  15 o 93.397  3.0775 84320.65   5543.27   84320.65   5543.27   0.0000     0.0000    93.397  3.0775 ?       ?      0.000000       3.077502  
1 1 1 -8  16  16 o 38.545  2.2532 14395.30   1669.95   14395.30   1669.95   0.0000     0.0000    38.545  2.2532 ?       ?      0.000000       2.253210  
1 1 1 -8  16  17 f 51.573  2.4008 25738.49   2384.60   25738.49   2384.60   0.0000     0.0000    51.573  2.4008 ?       ?      0.000000       2.400808  
1 1 1 -8  16  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  16  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  16  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  17  1  o 201.978 5.4263 394203.69  21146.77  391127.69  29846.47  397304.41  29965.98  201.114 7.6988 202.699 7.6689 -1.585220      10.86663  
1 1 1 -8  17  2  o 67.497  2.6505 44059.46   3448.30   43224.30   4841.10   44919.60   4912.96   66.800  3.7679 68.102  3.7500 -1.302444      5.316012  
1 1 1 -8  17  3  o 120.556 3.6222 140465.80  8423.59   117238.60  11867.02  164054.59  11959.04  110.046 5.6023 130.258 4.7620 -20.21220      7.352781  
1 1 1 -8  17  4  o 148.963 4.2370 214440.09  12176.48  212402.20  17191.52  216491.70  17248.91  148.191 6.0196 149.615 5.9818 -1.423676      8.486338  
1 1 1 -8  17  5  o 127.340 3.7766 156714.00  9277.07   160729.00  13105.42  152681.50  13134.13  128.909 5.2754 125.629 5.4264 3.280579       7.568043  
1 1 1 -8  17  6  f 79.997  2.8602 61873.52   4411.60   62322.61   6240.86   61424.98   6237.03   80.237  4.0406 79.654  4.0680 0.5827866      5.733659  
1 1 1 -8  17  7  o 49.456  2.4023 23673.72   2287.59   24812.28   3243.55   22546.88   3226.80   50.581  3.3392 48.196  3.4905 2.385605       4.830493  
1 1 1 -8  17  8  o 34.743  2.2876 11706.31   1526.35   11706.31   1526.35   0.0000     0.0000    34.743  2.2876 ?       ?      0.000000       2.287589  
1 1 1 -8  17  9  o 40.264  2.3174 15705.96   1794.33   15705.96   1794.33   0.0000     0.0000    40.264  2.3174 ?       ?      0.000000       2.317377  
1 1 1 -8  17  10 o 28.961  2.2206 8146.58    1232.51   8146.58    1232.51   0.0000     0.0000    28.961  2.2206 ?       ?      0.000000       2.220597  
1 1 1 -8  17  11 o 22.020  2.2047 4728.85    924.946   4728.85    924.946   0.0000     0.0000    22.020  2.2047 ?       ?      0.000000       2.204697  
1 1 1 -8  17  12 o 36.785  2.2464 13115.03   1588.25   13115.03   1588.25   0.0000     0.0000    36.785  2.2464 ?       ?      0.000000       2.246408  
1 1 1 -8  17  13 o 24.172  2.1685 5687.52    1001.56   5687.52    1001.56   0.0000     0.0000    24.172  2.1685 ?       ?      0.000000       2.168498  
1 1 1 -8  17  14 f 63.129  3.5451 38603.34   4304.66   38603.34   4304.66   0.0000     0.0000    63.129  3.5451 ?       ?      0.000000       3.545101  
1 1 1 -8  17  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  17  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  17  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  17  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  17  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  18  1  o 158.667 4.4309 243283.80  13563.74  224379.50  19107.44  262486.31  19257.49  152.298 6.5115 164.763 6.0625 -12.46466      8.896828  
1 1 1 -8  18  2  o 90.984  3.0394 80022.67   5333.06   70642.56   7490.13   89667.59   7595.13   85.411  4.5574 96.278  4.0942 -10.86624      6.126403  
1 1 1 -8  18  3  o 98.936  3.1919 94614.50   6090.58   83204.13   8555.49   106339.00  8672.45   92.703  4.7951 104.854 4.2919 -12.15078      6.435345  
1 1 1 -8  18  4  o 159.766 4.4654 246665.80  13764.21  238766.70  19412.57  254651.80  19518.94  157.118 6.4112 162.275 6.2400 -5.157455      8.946578  
1 1 1 -8  18  5  o 69.880  2.6834 47221.71   3614.52   48436.26   5079.70   45976.05   5144.33   70.726  3.7322 68.893  3.8822 1.833023       5.385280  
1 1 1 -8  18  6  o 128.219 3.7798 158885.91  9349.26   148580.00  13193.47  169280.91  13250.43  123.922 5.5268 132.303 5.1961 -8.380814      7.585836  
1 1 1 -8  18  7  o 54.835  2.4493 29092.65   2587.25   26770.04   3648.76   31441.33   3669.17   52.529  3.6189 56.964  3.3501 -4.435375      4.931524  
1 1 1 -8  18  8  o 87.642  2.9884 74255.40   5050.61   74255.40   5050.61   0.0000     0.0000    87.642  2.9884 ?       ?      0.000000       2.988395  
1 1 1 -8  18  9  o 64.089  2.5899 39725.81   3198.87   39725.81   3198.87   0.0000     0.0000    64.089  2.5899 ?       ?      0.000000       2.589879  
1 1 1 -8  18  10 o 53.358  2.4281 27547.97   2495.46   27547.97   2495.46   0.0000     0.0000    53.358  2.4281 ?       ?      0.000000       2.428089  
1 1 1 -8  18  11 o 38.483  2.2492 14348.72   1664.27   14348.72   1664.27   0.0000     0.0000    38.483  2.2492 ?       ?      0.000000       2.249189  
1 1 1 -8  18  12 o 51.121  3.3848 25345.53   3322.90   25345.53   3322.90   0.0000     0.0000    51.121  3.3848 ?       ?      0.000000       3.384847  
1 1 1 -8  18  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  18  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  18  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  18  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  18  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  18  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  19  1  o 38.867  2.3026 14638.35   1720.60   15347.57   2372.58   13851.60   2498.92   39.746  3.1159 37.716  3.4697 2.030117       4.663455  
1 1 1 -8  19  2  o 146.071 4.1637 206194.91  11733.55  204782.80  16514.34  207634.50  16674.30  145.510 5.8890 146.520 5.9049 -1.010666      8.339507  
1 1 1 -8  19  3  o 116.492 3.5338 131156.59  7940.80   124048.30  11149.22  138474.59  11312.52  113.228 5.1119 119.652 4.9060 -6.424255      7.085257  
1 1 1 -8  19  4  o 56.587  2.4805 30979.28   2704.15   29483.86   3773.16   32558.52   3877.45   55.143  3.5622 57.963  3.4799 -2.820347      4.979869  
1 1 1 -8  19  5  o 70.974  2.6846 48709.44   3673.07   44806.02   5148.77   52754.71   5241.48   68.005  3.9372 73.823  3.6882 -5.817490      5.394870  
1 1 1 -8  19  6  o 79.117  2.8215 60519.41   4304.13   59685.10   6041.30   61379.42   6133.67   78.518  3.9972 79.628  4.0015 -1.109314      5.655956  
1 1 1 -8  19  7  o 62.044  2.5347 37232.71   3030.65   33570.77   4256.87   40996.56   4315.70   58.843  3.7658 65.068  3.4467 -6.224899      5.104994  
1 1 1 -8  19  8  o 52.508  2.4219 26679.61   2449.29   26679.61   2449.29   0.0000     0.0000    52.508  2.4219 ?       ?      0.000000       2.421889  
1 1 1 -8  19  9  f 73.771  2.7218 52620.95   3871.01   52620.95   3871.01   0.0000     0.0000    73.771  2.7218 ?       ?      0.000000       2.721800  
1 1 1 -8  19  10 o 48.203  2.3366 22488.77   2168.69   22488.77   2168.69   0.0000     0.0000    48.203  2.3366 ?       ?      0.000000       2.336630  
1 1 1 -8  19  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  19  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  19  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  19  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  19  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  19  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  20  1  o 76.119  2.7782 56022.47   4077.22   51811.02   5693.15   60456.79   5841.84   73.139  4.0464 79.033  3.8389 -5.894699      5.577717  
1 1 1 -8  20  2  o 67.449  2.6288 43995.15   3417.68   38292.95   4764.48   50039.23   4905.24   62.850  3.9453 71.900  3.5436 -9.049915      5.303028  
1 1 1 -8  20  3  o 123.851 3.6787 148244.91  8789.01   138456.59  12339.28  158324.91  12521.80  119.625 5.3548 127.948 5.0777 -8.322769      7.379467  
1 1 1 -8  20  4  o 139.601 4.0147 188336.41  10812.26  182232.70  15203.08  194583.00  15380.14  137.257 5.7482 141.844 5.6258 -4.587631      8.043068  
1 1 1 -8  20  5  o 31.859  2.2070 9848.11    1349.54   8111.66    1869.91   11735.82   1949.66   28.780  3.4319 34.739  2.9335 -5.958731      4.514793  
1 1 1 -8  20  6  o 88.877  2.9839 76359.71   5114.27   73223.79   7177.65   79593.66   7288.98   86.976  4.2864 90.694  4.1727 -3.718330      5.982065  
1 1 1 -8  20  7  o 89.875  4.2261 78168.92   7314.53   78168.92   7314.53   0.0000     0.0000    89.875  4.2261 ?       ?      0.000000       4.226076  
1 1 1 -8  20  8  o 35.685  2.2430 12344.93   1537.94   12344.93   1537.94   0.0000     0.0000    35.685  2.2430 ?       ?      0.000000       2.242967  
1 1 1 -8  20  9  o 62.662  2.5430 37977.26   3070.99   37977.26   3070.99   0.0000     0.0000    62.662  2.5430 ?       ?      0.000000       2.543003  
1 1 1 -8  20  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  20  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  20  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  20  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  20  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  20  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  21  1  o 45.914  3.3136 20461.58   2918.34   20461.58   2918.34   0.0000     0.0000    45.914  3.3136 ?       ?      0.000000       3.313570  
1 1 1 -8  21  2  o 110.247 3.4031 117474.80  7236.83   106514.30  10149.49  128809.90  10321.51  104.908 5.0243 115.405 4.6406 -10.49728      6.839486  
1 1 1 -8  21  3  o 63.168  2.5751 38593.52   3134.75   37717.70   4370.02   39521.88   4499.21   62.393  3.6426 63.871  3.6629 -1.478619      5.165797  
1 1 1 -8  21  4  o 161.874 4.4923 253212.80  14029.97  233237.70  19754.82  273541.81  19929.07  155.277 6.6028 168.199 6.1456 -12.92154      9.020296  
1 1 1 -8  21  5  o 32.100  2.2097 9996.62    1361.47   8919.75    1887.37   11164.91   1965.86   30.215  3.2874 33.868  3.0379 -3.652937      4.476141  
1 1 1 -8  21  6  o 35.316  2.2368 12091.30   1517.69   13209.30   2121.04   10918.33   2172.55   36.864  3.0054 33.453  3.4105 3.411083       4.545749  
1 1 1 -8  21  7  o 21.829  3.1008 4693.46    1270.47   4693.46    1270.47   0.0000     0.0000    21.829  3.1008 ?       ?      0.000000       3.100837  
1 1 1 -8  21  8  f 47.997  2.3491 22297.60   2170.81   22297.60   2170.81   0.0000     0.0000    47.997  2.3491 ?       ?      0.000000       2.349110  
1 1 1 -8  21  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  21  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  21  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  21  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  21  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  21  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  22  1  o 27.315  3.1691 7301.17    1640.71   7301.17    1640.71   0.0000     0.0000    27.315  3.1691 ?       ?      0.000000       3.169099  
1 1 1 -8  22  2  o 36.518  2.2717 12926.91   1594.14   13774.20   2199.93   11990.09   2313.24   37.645  3.0522 35.068  3.4608 2.577637       4.614418  
1 1 1 -8  22  3  o 48.746  2.3827 22999.74   2236.26   24080.39   3097.67   21823.57   3231.68   49.833  3.2363 47.407  3.5557 2.425842       4.807977  
1 1 1 -8  22  4  o 65.683  2.6100 41724.38   3304.19   45632.69   4601.21   37562.92   4747.89   68.656  3.4816 62.244  3.9705 6.412235       5.280761  
1 1 1 -8  22  5  o 43.804  2.3139 18579.26   1950.46   17541.17   2709.44   19695.89   2810.06   42.491  3.3283 45.046  3.2521 -2.554882      4.653352  
1 1 1 -8  22  6  o 73.133  2.7025 51715.48   3810.32   53072.46   5336.64   50304.32   5442.12   74.042  3.7443 72.071  3.9248 1.971481       5.424392  
1 1 1 -8  22  7  f 68.363  3.6632 45257.73   4818.71   45257.73   4818.71   0.0000     0.0000    68.363  3.6632 ?       ?      0.000000       3.663243  
1 1 1 -8  22  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  22  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  22  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  22  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  22  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  23  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  23  2  o 37.507  2.2915 13634.91   1651.92   11928.84   2249.47   15631.94   2433.74   34.986  3.3710 40.110  3.1676 -5.124500      4.625718  
1 1 1 -8  23  3  o 68.017  2.6520 44740.18   3476.92   45464.87   4828.13   43959.50   5011.19   68.520  3.6619 67.361  3.8684 1.158760       5.326743  
1 1 1 -8  23  4  f 44.189  2.3357 18907.65   1986.19   24804.39   2767.81   12647.24   2851.88   50.603  2.8437 35.948  4.1862 14.65546       5.060710  
1 1 1 -8  23  5  o 34.618  3.0984 11664.38   2049.53   11664.38   2049.53   0.0000     0.0000    34.618  3.0984 ?       ?      0.000000       3.098406  
1 1 1 -8  23  6  o 49.822  2.3769 24022.77   2280.38   24022.77   2280.38   0.0000     0.0000    49.822  2.3769 ?       ?      0.000000       2.376912  
1 1 1 -8  23  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  23  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  23  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  23  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  23  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  24  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  24  2  o 76.437  2.7840 56491.02   4102.69   56659.16   5702.45   56310.60   5907.11   76.503  3.8723 76.259  4.0253 0.2442169      5.585460  
1 1 1 -8  24  3  o 92.757  3.0573 83169.89   5469.18   79918.79   7621.10   86622.09   7853.29   90.871  4.3554 94.616  4.3092 -3.744766      6.126902  
1 1 1 -8  24  4  o 18.074  2.3241 3206.26    792.459   2238.71    1081.47   4328.19    1164.55   14.936  3.7540 20.965  2.9584 -6.028532      4.779653  
1 1 1 -8  24  5  o 33.408  2.1988 10823.55   1410.74   9851.71    1957.72   11873.31   2034.68   31.777  3.2352 34.933  3.0464 -3.156120      4.443741  
1 1 1 -8  24  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  24  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  24  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  24  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  25  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  25  2  o 19.730  2.3782 3813.38    887.905   3678.20    1192.49   3981.56    1330.13   19.242  3.3295 20.005  3.5742 -0.7625217     4.884671  
1 1 1 -8  25  3  o 14.381  2.4706 2053.80    661.426   2838.02    917.852   1206.62    953.989   16.903  2.9171 11.431  3.7463 5.472144       4.748087  
1 1 1 -8  25  4  o 25.803  2.2053 6476.16    1088.41   6845.92    1503.11   6068.57    1578.13   26.458  2.9943 24.842  3.3769 1.616051       4.513228  
1 1 1 -8  25  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  25  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  25  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  26  1  o 61.223  3.5644 36315.91   4196.12   36315.91   4196.12   0.0000     0.0000    61.223  3.5644 ?       ?      0.000000       3.564403  
1 1 1 -8  26  2  o 67.584  2.6441 44171.89   3444.32   42838.82   4773.41   45619.84   4974.84   66.502  3.7317 68.632  3.7679 -2.129272      5.303065  
1 1 1 -8  26  3  f 15.615  2.3685 2407.92    691.852   2399.47    961.472   2416.99    996.311   15.468  3.3181 15.518  3.4171 -0.5031586E-01 4.763004  
1 1 1 -8  26  4  o 19.228  3.1422 3663.18    1126.56   3663.18    1126.56   0.0000     0.0000    19.228  3.1422 ?       ?      0.000000       3.142196  
1 1 1 -8  26  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -8  27  1  o 29.478  2.2818 8441.08    1288.88   7663.84    1745.75   9372.37    1910.94   27.979  3.2939 30.986  3.2413 -3.006510      4.621231  
1 1 1 -8  27  2  o 9.1021  2.6093 817.891    482.329   1233.54    640.195   272.224    733.522   11.107  2.9394 7.8785  3.1620 3.228009       4.317163  
1 1 1 -8  27  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -25 14 f 14.987  2.6023 2231.57    725.848   2677.36    1040.61   1809.16    1012.96   16.348  3.4068 13.495  3.7517 2.853022       5.067653  
1 1 1 -7  -24 6  o 12.086  2.8417 1467.44    652.037   1467.44    652.037   0.0000     0.0000    12.086  2.8417 ?       ?      0.000000       2.841750  
1 1 1 -7  -24 7  o 42.519  2.3521 17509.86   1923.80   17509.86   1923.80   0.0000     0.0000    42.519  2.3521 ?       ?      0.000000       2.352059  
1 1 1 -7  -24 8  o 13.470  2.5882 1811.54    648.846   1811.54    648.846   0.0000     0.0000    13.470  2.5882 ?       ?      0.000000       2.588218  
1 1 1 -7  -24 9  o 25.956  2.2895 6556.24    1135.91   6556.24    1135.91   0.0000     0.0000    25.956  2.2895 ?       ?      0.000000       2.289489  
1 1 1 -7  -24 10 o 5.6626  2.2800 134.797    382.693   134.797    382.693   0.0000     0.0000    5.6626  2.2800 ?       ?      0.000000       2.279978  
1 1 1 -7  -24 11 o 9.7101  2.6575 939.066    512.743   939.066    512.743   0.0000     0.0000    9.7101  2.6575 ?       ?      0.000000       2.657453  
1 1 1 -7  -24 12 o 13.483  2.5202 1812.64    632.123   1454.98    878.273   2197.04    910.513   12.161  3.5317 14.794  3.2736 -2.633895      4.815503  
1 1 1 -7  -24 13 o 13.518  2.5480 1822.61    640.780   1716.85    892.469   1935.15    920.584   13.104  3.4717 13.884  3.4489 -0.7803087     4.893619  
1 1 1 -7  -24 14 o 25.733  2.2637 6443.72    1113.51   6042.27    1540.67   6882.76    1611.17   24.797  3.2990 26.504  3.2133 -1.707153      4.605261  
1 1 1 -7  -24 15 o 18.803  3.8210 3538.44    1340.13   3538.44    1340.13   0.0000     0.0000    18.803  3.8210 ?       ?      0.000000       3.820991  
1 1 1 -7  -24 16 o 9.6155  3.0024 883.591    618.344   516.864    1402.36   972.097    688.930   10.886  4.3710 10.101  3.1714 0.7849369      5.400299  
1 1 1 -7  -24 17 o 8.4412  3.1426 518.875    685.085   1021.41    1292.90   322.692    807.815   11.699  4.3243 8.3296  3.3266 3.369511       5.455832  
1 1 1 -7  -24 18 o 12.482  3.2758 1559.23    799.456   2447.90    1445.45   1167.58    959.588   15.748  4.5178 11.317  3.7594 4.431170       5.877385  
1 1 1 -7  -24 19 o 7.7885  3.0254 358.899    651.901   1426.67    1332.51   22.922     747.459   12.819  4.4286 7.2891  3.0826 5.529427       5.395860  
1 1 1 -7  -24 20 o 24.757  2.6033 5983.86    1226.05   7023.36    1923.48   5272.49    1591.20   26.696  3.8413 23.079  3.6946 3.617199       5.329685  
1 1 1 -7  -24 21 o 16.194  3.2979 2624.90    996.304   5023.80    1740.28   1455.33    1215.14   22.451  4.1673 12.670  4.2311 9.780808       5.938676  
1 1 1 -7  -23 3  o 20.408  3.6126 4141.80    1371.69   4141.80    1371.69   0.0000     0.0000    20.408  3.6126 ?       ?      0.000000       3.612602  
1 1 1 -7  -23 4  o 8.1800  2.6816 617.722    488.767   617.722    488.767   0.0000     0.0000    8.1800  2.6816 ?       ?      0.000000       2.681570  
1 1 1 -7  -23 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -23 6  o 16.700  2.6433 2759.38    824.160   2759.38    824.160   0.0000     0.0000    16.700  2.6433 ?       ?      0.000000       2.643261  
1 1 1 -7  -23 7  o 16.452  2.4611 2671.43    757.963   2671.43    757.963   0.0000     0.0000    16.452  2.4611 ?       ?      0.000000       2.461135  
1 1 1 -7  -23 8  o 8.9473  2.7135 775.995    509.589   775.995    509.589   0.0000     0.0000    8.9473  2.7135 ?       ?      0.000000       2.713540  
1 1 1 -7  -23 9  o 19.484  2.3665 3719.87    872.254   3719.87    872.254   0.0000     0.0000    19.484  2.3665 ?       ?      0.000000       2.366537  
1 1 1 -7  -23 10 o 30.150  2.2537 8826.37    1302.72   8826.37    1302.72   0.0000     0.0000    30.150  2.2537 ?       ?      0.000000       2.253697  
1 1 1 -7  -23 11 o 44.679  2.3606 19329.29   2029.60   19574.54   2812.25   19062.70   2932.08   44.906  3.2651 44.297  3.4547 0.6085167      4.753565  
1 1 1 -7  -23 12 o 6.7075  2.5942 273.703    477.761   218.241    1031.08   288.867    539.131   8.9623  3.6917 7.0550  2.7482 1.907281       4.602335  
1 1 1 -7  -23 13 o 10.714  3.0179 1137.59    650.919   353.316    1143.29   1513.74    791.774   9.6778  3.9249 12.307  3.2744 -2.628922      5.111395  
1 1 1 -7  -23 14 o 10.288  3.0602 1033.57    652.758   1316.97    1198.10   913.927    778.438   12.249  4.2006 10.076  3.3868 2.173401       5.395872  
1 1 1 -7  -23 15 o 20.921  2.6274 4292.97    1038.20   5619.10    1614.33   3357.61    1355.77   23.854  3.6177 18.295  3.9528 5.558146       5.358420  
1 1 1 -7  -23 16 o 8.2358  2.7528 614.373    514.343   467.538    870.487   693.135    637.535   8.9678  3.4924 8.9065  3.0639 0.6126976E-01  4.645900  
1 1 1 -7  -23 17 o 26.859  2.6089 7031.50    1336.21   11674.47   2048.06   3590.47    1763.15   34.633  3.0947 18.921  4.8142 15.71184       5.723070  
1 1 1 -7  -23 18 o 8.3488  3.1142 504.039    673.389   1617.60    1340.20   127.968    778.840   13.339  4.4432 7.6956  3.1928 5.643693       5.471403  
1 1 1 -7  -23 19 o 11.050  3.5039 1156.25    839.047   3191.98    1642.74   437.732    975.950   17.861  4.6997 9.2747  3.6719 8.586688       5.964106  
1 1 1 -7  -23 20 o 19.083  3.0069 3602.21    1071.50   6286.21    1735.36   1948.46    1362.18   25.252  3.6654 14.277  4.4560 10.97524       5.769887  
1 1 1 -7  -23 21 o 11.522  3.2342 1316.61    748.919   876.631    1433.17   1481.89    878.392   11.739  4.5054 12.256  3.5237 -0.5176563     5.719659  
1 1 1 -7  -23 22 o 48.152  2.5287 22450.63   2343.25   27866.51   3375.02   17410.28   3255.91   53.621  3.2748 42.270  4.0375 11.35089       5.198666  
1 1 1 -7  -23 23 o 11.610  3.4132 1321.42    815.964   3237.35    1761.00   797.613    920.772   18.026  4.9215 10.079  3.6616 7.946442       6.134173  
1 1 1 -7  -22 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -22 2  o 9.3171  2.4457 868.723    445.547   868.723    445.547   0.0000     0.0000    9.3171  2.4457 ?       ?      0.000000       2.445677  
1 1 1 -7  -22 3  o 17.168  2.4612 2904.24    792.726   2904.24    792.726   0.0000     0.0000    17.168  2.4612 ?       ?      0.000000       2.461228  
1 1 1 -7  -22 4  o 17.434  2.3890 2989.93    783.224   2989.93    783.224   0.0000     0.0000    17.434  2.3890 ?       ?      0.000000       2.388975  
1 1 1 -7  -22 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -22 6  o 35.747  2.2953 12389.81   1576.16   12389.81   1576.16   0.0000     0.0000    35.747  2.2953 ?       ?      0.000000       2.295258  
1 1 1 -7  -22 7  o 5.9113  2.2713 220.969    364.501   220.969    364.501   0.0000     0.0000    5.9113  2.2713 ?       ?      0.000000       2.271270  
1 1 1 -7  -22 8  o 15.217  2.5356 2296.34    718.945   2296.34    718.945   0.0000     0.0000    15.217  2.5356 ?       ?      0.000000       2.535589  
1 1 1 -7  -22 9  f 19.259  2.3099 3633.16    842.023   3633.16    842.023   0.0000     0.0000    19.259  2.3099 ?       ?      0.000000       2.309901  
1 1 1 -7  -22 10 o 24.403  3.9651 5898.81    1804.60   5898.81    1804.60   0.0000     0.0000    24.403  3.9651 ?       ?      0.000000       3.965113  
1 1 1 -7  -22 11 o 7.2576  2.7392 363.566    524.222   70.145     1000.82   474.506    615.396   8.5181  3.5827 8.0300  2.9806 0.4880571      4.660459  
1 1 1 -7  -22 12 f 14.416  2.8928 2078.77    777.335   2327.31    1279.52   1933.38    978.639   15.291  4.2032 13.894  3.6136 1.397009       5.543036  
1 1 1 -7  -22 13 o 20.442  2.6026 4100.24    1004.19   5054.75    1546.25   3404.02    1320.57   22.590  3.6702 18.434  3.8346 4.156483       5.307936  
1 1 1 -7  -22 14 o 30.302  2.4600 8924.51    1427.18   12525.93   2074.11   5685.98    1966.84   35.890  3.0205 23.885  4.4269 12.00475       5.359180  
1 1 1 -7  -22 15 o 18.657  2.6564 3428.87    930.117   4215.30    1458.70   2890.05    1207.42   20.565  3.8132 16.967  3.7816 3.598705       5.370379  
1 1 1 -7  -22 16 o 11.474  3.0328 1316.65    682.084   1595.57    1079.48   1131.29    880.015   12.871  3.9585 11.040  3.5969 1.830274       5.348541  
1 1 1 -7  -22 17 f 50.227  2.1958 24406.15   2124.72   32244.86   2797.95   13728.21   3265.58   57.732  2.5156 37.422  4.6163 20.30994       5.257222  
1 1 1 -7  -22 18 o 29.619  2.5850 8535.50    1463.80   14557.65   2216.66   3878.58    1949.28   38.713  2.9880 19.676  5.0913 19.03699       5.903363  
1 1 1 -7  -22 19 o 22.228  2.7890 4846.04    1170.98   7708.54    1840.80   2900.42    1517.62   28.040  3.4736 17.035  4.5336 11.00485       5.711297  
1 1 1 -7  -22 20 f 12.498  3.2005 1566.02    775.787   2845.71    1514.37   1110.70    903.321   16.885  4.5445 11.018  3.6471 5.866322       5.827023  
1 1 1 -7  -22 21 o 7.2541  2.9236 218.231    629.940   202.658    1337.10   222.674    714.163   10.051  4.1778 7.6544  3.1029 2.396160       5.204057  
1 1 1 -7  -22 22 o 28.249  2.6363 7772.47    1421.59   11164.76   2166.65   5208.20    1883.76   33.837  3.3600 22.835  4.4315 11.00209       5.561244  
1 1 1 -7  -22 23 o 25.190  2.6929 6196.89    1289.70   8195.26    2003.72   4783.41    1685.18   28.901  3.6729 21.898  4.1364 7.002871       5.531763  
1 1 1 -7  -22 24 o 3.6707  1.7884 -748.7820  409.120   -975.8584  1706.01   -734.9262  421.417   9.5526  4.3207 3.7797  1.8355 5.772943       4.694433  
1 1 1 -7  -22 25 o 18.862  3.0015 3520.61    1056.72   4516.59    1742.47   2941.22    1329.01   21.236  4.3938 17.110  4.0797 4.125395       5.995778  
1 1 1 -7  -21 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -21 2  o 28.987  2.2538 8162.61    1251.80   8162.61    1251.80   0.0000     0.0000    28.987  2.2538 ?       ?      0.000000       2.253832  
1 1 1 -7  -21 3  o 11.225  2.7683 1265.23    596.297   1265.23    596.297   0.0000     0.0000    11.225  2.7683 ?       ?      0.000000       2.768292  
1 1 1 -7  -21 4  o 21.994  2.4139 4727.29    1008.49   4727.29    1008.49   0.0000     0.0000    21.994  2.4139 ?       ?      0.000000       2.413926  
1 1 1 -7  -21 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -21 6  o 8.3614  2.6523 661.834    480.710   661.834    480.710   0.0000     0.0000    8.3614  2.6523 ?       ?      0.000000       2.652267  
1 1 1 -7  -21 7  o 10.994  2.6183 1214.26    547.919   1214.26    547.919   0.0000     0.0000    10.994  2.6183 ?       ?      0.000000       2.618343  
1 1 1 -7  -21 8  o 15.527  3.1608 2413.05    915.544   2413.05    915.544   0.0000     0.0000    15.527  3.1608 ?       ?      0.000000       3.160832  
1 1 1 -7  -21 9  o 14.607  3.1281 2139.79    855.834   2139.79    855.834   0.0000     0.0000    14.607  3.1281 ?       ?      0.000000       3.128080  
1 1 1 -7  -21 10 o 9.0700  2.8317 786.244    550.049   1023.11    900.557   645.296    694.685   10.727  3.6427 8.9054  3.1876 1.821399       4.840406  
1 1 1 -7  -21 11 o 43.651  2.3342 18451.40   1960.57   19028.15   2697.68   17805.76   2854.27   44.278  3.1759 42.800  3.4833 1.477299       4.713774  
1 1 1 -7  -21 12 o 27.769  2.2456 7494.81    1194.02   7783.98    1644.34   7172.26    1736.62   28.226  3.0657 27.041  3.4005 1.185186       4.578401  
1 1 1 -7  -21 13 o 39.145  2.2948 14846.82   1727.19   16686.82   2386.73   12823.80   2502.63   41.462  3.0010 36.262  3.6221 5.200123       4.703788  
1 1 1 -7  -21 14 o 38.019  2.2753 14006.95   1662.95   14027.35   2302.87   13984.72   2403.91   37.982  3.1683 37.912  3.3167 0.7085800E-01  4.586806  
1 1 1 -7  -21 15 o 24.728  2.2588 5953.93    1066.83   6678.49    1488.15   5187.87    1530.18   26.127  3.0040 22.906  3.5759 3.221014       4.670204  
1 1 1 -7  -21 16 o 12.976  2.3888 1677.63    576.565   2045.39    767.262   1200.56    873.873   14.299  2.8783 11.265  3.5764 3.033946       4.590730  
1 1 1 -7  -21 17 o 45.579  2.3504 20113.53   2061.88   21776.43   2867.85   18334.26   2966.51   47.384  3.1519 43.428  3.5685 3.956264       4.761178  
1 1 1 -7  -21 18 o 38.477  2.2949 14346.21   1697.49   15201.34   2359.96   13429.52   2443.43   39.555  3.1145 37.134  3.4466 2.421116       4.645334  
1 1 1 -7  -21 19 o 28.310  2.2862 7789.40    1239.33   6371.67    1702.97   9385.62    1806.99   25.441  3.5638 31.027  3.0553 -5.586100      4.694206  
1 1 1 -7  -21 20 o 4.9012  2.2323 -303.3340  465.189   -213.5545  758.513   -357.4610  588.954   6.8071  2.9914 5.5696  2.5269 1.237533       3.915823  
1 1 1 -7  -21 21 o 35.227  2.3843 12037.46   1612.51   11343.85   2306.72   12700.32   2255.02   34.090  3.5560 36.119  3.2682 -2.028831      4.829697  
1 1 1 -7  -21 22 o 9.6914  3.2184 856.491    703.292   1353.40    1176.36   580.082    877.356   12.308  4.1634 9.3075  3.5366 3.000264       5.462711  
1 1 1 -7  -21 23 o 38.419  3.6326 14380.08   2663.19   14380.08   2663.19   0.0000     0.0000    38.419  3.6326 ?       ?      0.000000       3.632556  
1 1 1 -7  -21 24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -21 25 o 30.161  2.6572 8851.94    1531.90   10727.35   2243.80   7214.59    2096.55   33.140  3.5618 27.022  4.1501 6.118420       5.468924  
1 1 1 -7  -21 26 o 20.917  2.8897 4305.10    1136.17   4777.95    1626.62   3854.62    1587.67   21.904  3.9924 19.598  4.3122 2.306154       5.876601  
1 1 1 -7  -20 1  o 15.672  2.2488 2420.01    661.122   2420.01    661.122   0.0000     0.0000    15.672  2.2488 ?       ?      0.000000       2.248782  
1 1 1 -7  -20 2  o 11.967  2.6682 1437.88    600.943   1437.88    600.943   0.0000     0.0000    11.967  2.6682 ?       ?      0.000000       2.668244  
1 1 1 -7  -20 3  o 32.633  2.2756 10332.92   1425.14   10332.92   1425.14   0.0000     0.0000    32.633  2.2756 ?       ?      0.000000       2.275611  
1 1 1 -7  -20 4  o 22.173  2.2971 4798.06    969.397   4798.06    969.397   0.0000     0.0000    22.173  2.2971 ?       ?      0.000000       2.297139  
1 1 1 -7  -20 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -20 6  o 47.647  2.4005 21977.01   2201.70   21977.01   2201.70   0.0000     0.0000    47.647  2.4005 ?       ?      0.000000       2.400467  
1 1 1 -7  -20 7  o 11.188  2.9241 1253.03    638.696   1253.03    638.696   0.0000     0.0000    11.188  2.9241 ?       ?      0.000000       2.924061  
1 1 1 -7  -20 8  o 32.754  2.3022 10410.37   1446.99   10410.37   1446.99   0.0000     0.0000    32.754  2.3022 ?       ?      0.000000       2.302230  
1 1 1 -7  -20 9  o 25.818  3.0986 6529.15    1514.11   6529.15    1514.11   0.0000     0.0000    25.818  3.0986 ?       ?      0.000000       3.098552  
1 1 1 -7  -20 10 o 4.4952  1.9486 -50.7127   312.504   -25.3814   462.272   -72.0319   424.086   5.6121  2.4005 5.2271  2.2679 0.3850174      3.302384  
1 1 1 -7  -20 11 o 39.911  2.2850 15431.16   1753.82   14244.88   2409.05   16768.90   2558.22   38.267  3.2917 41.549  3.2132 -3.281330      4.600015  
1 1 1 -7  -20 12 o 36.041  2.2684 12592.33   1570.85   13787.11   2163.25   11259.57   2284.75   37.667  2.9985 33.964  3.5349 3.703125       4.635407  
1 1 1 -7  -20 13 o 26.739  2.2462 6952.61    1149.19   8005.65    1590.09   5801.16    1662.74   28.646  2.9148 24.238  3.6666 4.407627       4.684056  
1 1 1 -7  -20 14 o 33.137  3.1320 10697.40   1980.50   10697.40   1980.50   0.0000     0.0000    33.137  3.1320 ?       ?      0.000000       3.131994  
1 1 1 -7  -20 15 o 27.766  2.2066 7491.51    1173.50   8421.88    1609.85   6436.61    1714.21   29.393  2.8727 25.572  3.5682 3.820938       4.580857  
1 1 1 -7  -20 16 o 6.9069  2.4829 384.405    421.979   81.394     632.753   627.112    566.299   6.8738  2.8670 8.4403  2.8881 -1.566485      4.069510  
1 1 1 -7  -20 17 o 4.8785  2.1218 -71.0412   373.083   242.585    565.370   -312.9570  496.544   7.0230  2.7902 5.0879  2.3130 1.935133       3.624253  
1 1 1 -7  -20 18 o 24.168  2.2787 5689.96    1050.96   5098.21    1461.82   6323.06    1512.02   22.722  3.4387 25.395  3.1505 -2.673033      4.663766  
1 1 1 -7  -20 19 o 16.574  2.4898 2711.63    772.322   2677.34    1086.43   2746.67    1098.12   16.336  3.5457 16.550  3.5427 -0.2137928     5.012233  
1 1 1 -7  -20 20 o 43.278  2.3455 18138.41   1953.00   17950.15   2699.83   18345.05   2828.58   42.991  3.2765 43.455  3.3976 -0.4637375     4.720073  
1 1 1 -7  -20 21 o 24.075  2.2926 5647.38    1053.06   5647.38    1053.06   0.0000     0.0000    24.075  2.2926 ?       ?      0.000000       2.292590  
1 1 1 -7  -20 22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -20 23 o 16.457  2.5180 2675.66    774.875   1766.41    918.016   4928.62    1445.06   13.291  3.5209 22.329  3.4631 -9.038100      4.938604  
1 1 1 -7  -20 24 o 47.083  2.4959 21466.18   2261.40   24031.91   3173.96   18820.84   3222.82   49.777  3.3207 43.982  3.8325 5.794941       5.071030  
1 1 1 -7  -20 25 o 33.298  2.5342 10768.11   1617.36   12699.04   2299.79   8878.57    2275.01   36.111  3.3354 30.056  4.0201 6.055056       5.223650  
1 1 1 -7  -20 26 o 37.163  2.2490 13384.39   1606.51   14741.31   2097.66   11459.47   2498.43   38.971  2.8059 34.234  3.8454 4.737141       4.760296  
1 1 1 -7  -20 27 o 39.460  2.1832 15081.75   1657.27   17081.11   2706.67   13882.64   2096.13   41.924  3.3715 37.807  2.8929 4.116901       4.442493  
1 1 1 -7  -20 28 o 11.701  4.3226 1023.60    1291.57   0.0000     0.0000    1023.60    1291.57   ?       ?      11.701  4.3226 0.000000       4.322613  
1 1 1 -7  -19 1  o 7.0840  2.7985 260.533    565.760   260.533    565.760   0.0000     0.0000    7.0840  2.7985 ?       ?      0.000000       2.798516  
1 1 1 -7  -19 2  f 29.237  2.2539 8303.29    1262.80   8303.29    1262.80   0.0000     0.0000    29.237  2.2539 ?       ?      0.000000       2.253865  
1 1 1 -7  -19 3  o 23.528  2.2798 5395.29    1022.90   5395.29    1022.90   0.0000     0.0000    23.528  2.2798 ?       ?      0.000000       2.279798  
1 1 1 -7  -19 4  o 20.229  2.2249 3999.33    854.881   3999.33    854.881   0.0000     0.0000    20.229  2.2249 ?       ?      0.000000       2.224916  
1 1 1 -7  -19 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -19 6  o 43.843  2.3712 18615.22   2000.22   18615.22   2000.22   0.0000     0.0000    43.843  2.3712 ?       ?      0.000000       2.371191  
1 1 1 -7  -19 7  o 33.018  2.2984 10578.24   1456.42   10578.24   1456.42   0.0000     0.0000    33.018  2.2984 ?       ?      0.000000       2.298361  
1 1 1 -7  -19 8  f 23.414  2.4734 5352.87    1101.53   5352.87    1101.53   0.0000     0.0000    23.414  2.4734 ?       ?      0.000000       2.473374  
1 1 1 -7  -19 9  o 17.059  2.4017 2865.30    769.333   2969.61    1084.49   2759.62    1091.55   17.239  3.3783 16.592  3.5160 0.6472607      4.876000  
1 1 1 -7  -19 10 o 59.330  2.5144 34051.13   2874.45   35359.50   3959.38   32593.07   4179.73   60.418  3.4072 57.977  3.7532 2.440777       5.069089  
1 1 1 -7  -19 11 o 31.133  2.2340 9407.57    1334.24   9370.95    1831.72   9448.95    1947.39   30.998  3.1014 31.108  3.2914 -0.1105194     4.522400  
1 1 1 -7  -19 12 o 27.479  2.2402 7339.64    1178.53   8243.07    1627.12   6342.65    1709.31   29.069  2.9387 25.378  3.5875 3.691137       4.637490  
1 1 1 -7  -19 13 o 27.787  2.2336 7503.73    1188.52   7894.79    1646.28   7078.04    1717.62   28.431  3.0458 26.862  3.3861 1.569084       4.554365  
1 1 1 -7  -19 14 o 28.632  2.2366 7964.10    1226.89   8716.99    1703.08   7151.84    1768.96   29.897  2.9898 26.993  3.4739 2.903854       4.583331  
1 1 1 -7  -19 15 o 25.932  1.7580 6523.12    875.190   6606.08    1048.91   6333.00    1587.83   26.072  2.1010 25.394  3.3169 0.6770706      3.926334  
1 1 1 -7  -19 16 o 20.548  2.3045 4128.35    898.744   4167.94    1260.20   4087.38    1282.12   20.519  3.2915 20.301  3.3897 0.2177658      4.724772  
1 1 1 -7  -19 17 o 12.054  2.5822 1457.06    583.003   1391.20    868.512   1511.07    786.550   11.923  3.5256 12.294  3.2601 -0.3704100     4.801941  
1 1 1 -7  -19 18 f 34.729  2.2636 11696.02   1509.95   11067.70   2091.12   12380.52   2182.61   33.699  3.2536 35.664  3.2031 -1.964825      4.565686  
1 1 1 -7  -19 19 o 44.972  3.2680 19632.63   2818.94   19632.63   2818.94   0.0000     0.0000    44.972  3.2680 ?       ?      0.000000       3.268018  
1 1 1 -7  -19 20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -19 21 o 11.473  3.1119 1312.53    706.797   1066.07    883.344   1751.09    1178.35   10.829  3.6072 13.475  4.1342 -2.646040      5.486678  
1 1 1 -7  -19 22 o 34.628  2.4682 11637.67   1639.79   13431.67   2299.64   9781.91    2338.89   37.156  3.2371 31.586  3.9182 5.569164       5.082463  
1 1 1 -7  -19 23 o 10.794  3.5022 1084.96    834.775   1052.38    1212.72   1114.29    1150.81   11.572  4.2025 11.585  4.1074 -0.1308823E-01 5.876321  
1 1 1 -7  -19 24 f 39.804  2.1208 15341.97   1624.37   15257.96   2631.25   15393.70   2064.80   39.599  3.4760 39.836  2.6999 -0.2373085     4.401327  
1 1 1 -7  -19 25 o 10.737  3.5392 1058.82    850.959   843.459    1262.98   1237.87    1151.59   11.187  4.2450 11.930  4.1172 -0.7431040     5.913674  
1 1 1 -7  -19 26 o 16.386  3.4111 2689.93    1044.30   3368.65    1569.73   2151.03    1398.74   18.314  4.4765 14.882  4.4919 3.432359       6.341653  
1 1 1 -7  -19 27 o 24.099  2.7578 5681.12    1260.37   6221.38    1815.46   5178.47    1751.13   25.090  3.8711 22.807  4.1276 2.283110       5.658884  
1 1 1 -7  -19 28 o 19.950  3.0366 3931.05    1133.05   4721.09    1648.75   3224.04    1559.71   21.759  4.0732 17.925  4.5101 3.834249       6.077169  
1 1 1 -7  -18 1  f 33.516  2.2611 10896.54   1454.98   10896.54   1454.98   0.0000     0.0000    33.516  2.2611 ?       ?      0.000000       2.261091  
1 1 1 -7  -18 2  o 13.219  2.4490 1741.60    602.180   1741.60    602.180   0.0000     0.0000    13.219  2.4490 ?       ?      0.000000       2.448972  
1 1 1 -7  -18 3  o 16.331  2.3454 2628.18    718.523   2628.18    718.523   0.0000     0.0000    16.331  2.3454 ?       ?      0.000000       2.345373  
1 1 1 -7  -18 4  o 18.481  2.2638 3347.40    791.092   3347.40    791.092   0.0000     0.0000    18.481  2.2638 ?       ?      0.000000       2.263751  
1 1 1 -7  -18 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -18 6  o 34.551  2.3135 11578.90   1534.82   11578.90   1534.82   0.0000     0.0000    34.551  2.3135 ?       ?      0.000000       2.313528  
1 1 1 -7  -18 7  f 63.521  2.5565 39024.23   3129.76   39024.23   3129.76   0.0000     0.0000    63.521  2.5565 ?       ?      0.000000       2.556545  
1 1 1 -7  -18 8  o 21.007  3.1308 4355.01    1231.43   4355.01    1231.43   0.0000     0.0000    21.007  3.1308 ?       ?      0.000000       3.130829  
1 1 1 -7  -18 9  o 16.706  2.3922 2749.89    749.808   2645.11    1012.27   2877.27    1116.09   16.254  3.3367 16.948  3.5251 -0.6939144     4.853861  
1 1 1 -7  -18 10 o 31.559  2.2213 9664.96    1345.20   8676.19    1840.14   10799.88   1971.44   29.799  3.2502 33.299  3.1013 -3.500566      4.492428  
1 1 1 -7  -18 11 o 15.365  2.4894 2338.24    713.440   2297.09    967.865   2387.21    1055.77   15.125  3.3968 15.415  3.6103 -0.2897606     4.957080  
1 1 1 -7  -18 12 o 16.689  2.3999 2744.59    751.259   3158.50    1046.33   2304.17    1079.32   17.821  3.1557 15.147  3.7177 2.673779       4.876446  
1 1 1 -7  -18 13 o 41.208  2.2940 16447.86   1818.43   18100.40   2512.99   14631.50   2634.60   43.189  3.0322 38.763  3.5590 4.425949       4.675559  
1 1 1 -7  -18 14 o 19.520  2.3185 3731.13    856.956   4011.88    1201.04   3439.98    1223.10   20.136  3.1951 18.566  3.5405 1.570230       4.769051  
1 1 1 -7  -18 15 o 20.714  2.3051 4194.30    906.483   4899.00    1267.81   3457.24    1296.60   22.322  3.0182 18.590  3.7413 3.732239       4.806968  
1 1 1 -7  -18 16 o 11.351  2.6971 1294.50    582.452   1079.25    831.468   1501.90    816.169   10.767  3.4954 12.277  3.3498 -1.509859      4.841407  
1 1 1 -7  -18 17 o 16.981  2.7040 2853.59    857.028   2853.59    857.028   0.0000     0.0000    16.981  2.7040 ?       ?      0.000000       2.703982  
1 1 1 -7  -18 18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -18 19 o 27.278  2.2808 7235.37    1190.53   6446.40    1640.85   8112.42    1730.01   25.614  3.4011 28.812  3.1610 -3.198532      4.643235  
1 1 1 -7  -18 20 o 9.7364  2.9080 924.444    588.511   566.242    842.644   1265.55    822.289   9.1482  3.4683 11.414  3.4439 -2.265969      4.887633  
1 1 1 -7  -18 21 o 36.392  2.4463 12846.40   1709.34   13859.13   2390.96   11787.63   2444.70   37.740  3.3141 34.743  3.7005 2.997116       4.967600  
1 1 1 -7  -18 22 o 7.9203  3.2966 119.083    834.091   877.739    1388.86   -308.8974  1043.16   11.619  4.4413 7.9555  3.5016 3.663448       5.655607  
1 1 1 -7  -18 23 o 26.460  2.5847 6825.20    1303.97   6177.91    1839.39   7479.15    1848.83   24.991  3.9417 27.604  3.5503 -2.613256      5.304881  
1 1 1 -7  -18 24 f 16.580  3.1861 2744.43    983.105   2112.96    1407.62   3345.78    1373.64   14.786  4.5151 18.259  4.0059 -3.472840      6.035980  
1 1 1 -7  -18 25 o 24.458  2.6719 5844.98    1241.53   5894.77    1757.10   5795.35    1754.49   24.411  3.8551 24.195  3.8865 0.2158184      5.474172  
1 1 1 -7  -18 26 o 20.666  2.8101 4199.83    1092.46   4207.62    1515.18   4191.40    1576.61   20.527  3.9657 20.467  4.1313 0.5948257E-01  5.726652  
1 1 1 -7  -18 27 o 32.438  2.5170 10221.60   1564.42   10409.14   2209.48   10033.06   2215.37   32.639  3.5631 32.027  3.6466 0.6115685      5.098402  
1 1 1 -7  -18 28 f 20.256  2.9857 4047.09    1132.97   4048.90    1644.62   4045.45    1563.01   20.089  4.3642 20.097  4.1641 -0.8035660E-02 6.032130  
1 1 1 -7  -18 29 o 35.215  2.5300 12036.14   1709.14   13960.42   2419.00   10117.93   2415.18   37.876  3.3413 32.125  3.9778 5.751022       5.194911  
1 1 1 -7  -17 1  o 57.130  2.4611 31574.10   2709.00   31574.10   2709.00   0.0000     0.0000    57.130  2.4611 ?       ?      0.000000       2.461139  
1 1 1 -7  -17 2  o 72.431  2.7018 50728.72   3772.59   50728.72   3772.59   0.0000     0.0000    72.431  2.7018 ?       ?      0.000000       2.701758  
1 1 1 -7  -17 3  o 84.399  2.9011 68863.98   4721.63   68863.98   4721.63   0.0000     0.0000    84.399  2.9011 ?       ?      0.000000       2.901139  
1 1 1 -7  -17 4  o 18.192  2.2848 3246.06    785.061   3246.06    785.061   0.0000     0.0000    18.192  2.2848 ?       ?      0.000000       2.284817  
1 1 1 -7  -17 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -17 6  o 56.173  3.4561 30583.69   3731.04   30583.69   3731.04   0.0000     0.0000    56.173  3.4561 ?       ?      0.000000       3.456079  
1 1 1 -7  -17 7  o 158.381 4.3949 242404.50  13429.64  242404.50  13429.64  0.0000     0.0000    158.381 4.3949 ?       ?      0.000000       4.394922  
1 1 1 -7  -17 8  o 53.899  2.5303 28113.73   2626.48   39946.54   3655.03   15479.54   3776.78   64.251  2.9535 39.721  5.0365 24.53020       5.838675  
1 1 1 -7  -17 9  o 43.036  2.4003 17939.26   1987.03   22097.91   2781.19   13603.19   2839.90   47.742  3.0321 37.320  4.0028 10.42251       5.021607  
1 1 1 -7  -17 10 o 38.490  2.4189 14361.74   1788.91   21256.67   2525.62   7419.88    2534.20   46.835  2.8052 27.294  4.9917 19.54132       5.725940  
1 1 1 -7  -17 11 o 27.195  2.5075 7201.97    1302.08   12580.52   1900.93   2447.95    1787.16   35.990  2.7560 16.092  5.1151 19.89805       5.810298  
1 1 1 -7  -17 12 o 44.201  2.3954 18920.93   2037.11   26562.18   2849.83   10936.97   2913.03   52.372  2.8282 33.333  4.6517 19.03858       5.443957  
1 1 1 -7  -17 13 o 41.742  2.3431 16877.72   1881.28   18754.30   2639.54   14940.27   2682.01   43.959  3.1297 39.171  3.5851 4.788208       4.758955  
1 1 1 -7  -17 14 o 45.697  2.3940 20219.70   2105.33   25204.20   2953.12   15067.94   3002.26   51.001  3.0117 39.298  4.0121 11.70277       5.016692  
1 1 1 -7  -17 15 o 24.364  3.1923 5829.91    1465.92   5829.91    1465.92   0.0000     0.0000    24.364  3.1923 ?       ?      0.000000       3.192295  
1 1 1 -7  -17 16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -17 17 o 56.796  2.4755 31207.96   2708.73   31487.09   3746.35   30902.19   3921.06   57.002  3.4190 56.455  3.6154 0.5460663      4.975974  
1 1 1 -7  -17 18 o 21.915  2.0248 4677.27    847.282   4458.06    1049.78   5086.94    1435.09   21.329  2.6024 22.705  3.3753 -1.376516      4.262093  
1 1 1 -7  -17 19 o 35.384  2.2978 12140.74   1561.69   12750.81   2165.43   11479.53   2254.39   36.204  3.1278 34.307  3.4494 1.897198       4.656362  
1 1 1 -7  -17 20 o 6.7288  2.6340 253.555    497.229   -258.0997  730.649   694.919    678.607   6.5698  2.9094 9.0325  3.1581 -2.462693      4.293923  
1 1 1 -7  -17 21 o 39.816  1.9411 15344.49   1488.12   17863.86   2534.00   14018.22   1838.55   42.901  3.0789 38.019  2.5183 4.882889       3.977646  
1 1 1 -7  -17 22 o 34.758  2.1659 11711.11   1446.64   12741.85   1849.57   10086.95   2321.72   36.228  2.6622 32.094  3.8208 4.134087       4.656799  
1 1 1 -7  -17 23 o 64.486  2.6364 40221.50   3276.36   38960.44   4571.14   41553.77   4698.42   63.409  3.7496 65.494  3.7301 -2.084637      5.288952  
1 1 1 -7  -17 24 o 43.932  2.4527 18694.59   2072.62   17829.18   2892.71   19607.55   2971.14   42.825  3.5290 44.930  3.4506 -2.104939      4.935604  
1 1 1 -7  -17 25 o 23.565  2.4658 5420.62    1105.53   4774.71    1698.92   5895.00    1455.97   21.873  4.1742 24.507  3.1490 -2.634521      5.228813  
1 1 1 -7  -17 26 o 13.735  3.6383 1886.44    980.301   2119.94    1440.32   1684.93    1338.04   14.842  4.5738 13.518  4.4371 1.324812       6.372402  
1 1 1 -7  -17 27 o 21.269  2.5919 4433.10    1042.70   4464.14    1528.65   4406.10    1425.90   21.169  3.8822 21.061  3.6372 0.1079693      5.319813  
1 1 1 -7  -17 28 o 12.774  3.6344 1613.74    939.213   2253.79    1338.37   992.695    1318.35   15.117  4.3505 11.696  4.3584 3.421092       6.158178  
1 1 1 -7  -17 29 o 31.673  2.5581 9750.11    1551.44   11286.19   2199.98   8230.42    2188.21   34.019  3.3939 28.917  4.0275 5.101757       5.266759  
1 1 1 -7  -17 30 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -16 1  o 29.704  2.1852 8566.03    1244.75   8566.03    1244.75   0.0000     0.0000    29.704  2.1852 ?       ?      0.000000       2.185174  
1 1 1 -7  -16 2  o 86.421  2.9308 72200.27   4884.39   72200.27   4884.39   0.0000     0.0000    86.421  2.9308 ?       ?      0.000000       2.930820  
1 1 1 -7  -16 3  o 60.815  2.5254 35773.80   2959.53   35773.80   2959.53   0.0000     0.0000    60.815  2.5254 ?       ?      0.000000       2.525399  
1 1 1 -7  -16 4  o 26.240  2.2401 6696.88    1124.34   6696.88    1124.34   0.0000     0.0000    26.240  2.2401 ?       ?      0.000000       2.240146  
1 1 1 -7  -16 5  o 46.424  3.4880 20927.84   3104.23   20927.84   3104.23   0.0000     0.0000    46.424  3.4880 ?       ?      0.000000       3.487961  
1 1 1 -7  -16 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -16 7  o 111.954 3.4269 121140.00  7400.38   121140.00  7400.38   0.0000     0.0000    111.954 3.4269 ?       ?      0.000000       3.426850  
1 1 1 -7  -16 8  o 34.085  2.3877 11273.14   1561.76   14912.81   2221.37   7715.62    2196.16   39.187  2.9571 27.957  4.1971 11.23000       5.134153  
1 1 1 -7  -16 9  o 8.8705  2.9798 708.772    602.604   1178.77    1105.07   509.867    718.896   11.661  4.0328 8.5351  3.2107 3.125679       5.154778  
1 1 1 -7  -16 10 o 63.935  2.6837 39539.85   3306.21   59154.79   4623.67   19016.60   4729.51   78.210  3.0672 44.011  5.6981 34.19861       6.471131  
1 1 1 -7  -16 11 o 41.328  2.5096 16553.40   1993.54   30906.20   2842.38   2657.57    2796.77   56.514  2.6114 17.972  6.3999 38.54204       6.912166  
1 1 1 -7  -16 12 o 36.153  2.3910 12676.20   1660.01   15161.80   2399.62   10394.98   2298.85   39.498  3.1725 32.599  3.7179 6.899204       4.887475  
1 1 1 -7  -16 13 o 86.363  4.1460 72186.13   6894.64   72186.13   6894.64   0.0000     0.0000    86.363  4.1460 ?       ?      0.000000       4.145961  
1 1 1 -7  -16 14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -16 15 o 36.458  3.2842 12938.62   2287.55   0.0000     0.0000    12938.62   2287.55   ?       ?      36.458  3.2842 0.000000       3.284185  
1 1 1 -7  -16 16 o 59.597  2.2662 34346.54   2603.56   36733.28   4041.44   32653.29   3404.04   61.584  3.4115 58.072  3.0459 3.511497       4.573380  
1 1 1 -7  -16 17 o 12.473  2.7352 1561.29    640.683   1129.36    934.366   1944.57    880.184   11.143  3.7099 13.913  3.3219 -2.769506      4.979827  
1 1 1 -7  -16 18 o 35.790  2.2948 12419.57   1577.75   12440.46   2183.92   12396.76   2281.84   35.751  3.1968 35.674  3.3514 0.7752991E-01  4.631591  
1 1 1 -7  -16 19 o 49.426  2.3959 23644.63   2280.16   23298.94   3159.96   24020.14   3293.44   49.006  3.3592 49.756  3.4488 -0.7500725     4.814405  
1 1 1 -7  -16 20 o 59.846  2.2565 34632.39   2603.22   35018.82   4045.25   34359.25   3401.00   60.120  3.4993 59.578  2.9652 0.5418129      4.586690  
1 1 1 -7  -16 21 o 28.450  1.9207 7851.21    1049.09   8174.06    1290.35   7221.65    1801.86   29.002  2.3232 27.120  3.5236 1.882099       4.220526  
1 1 1 -7  -16 22 o 57.435  2.5478 31915.58   2818.93   35601.27   3972.90   28178.76   4000.36   60.624  3.4071 53.882  3.8702 6.742489       5.156184  
1 1 1 -7  -16 23 o 65.038  2.4337 40902.31   3051.39   40030.78   4619.02   41577.17   4064.58   64.278  3.7371 65.540  3.2212 -1.261284      4.933741  
1 1 1 -7  -16 24 o 35.591  2.4478 12289.33   1672.24   10537.40   2337.69   14125.29   2393.09   32.820  3.7558 38.106  3.2839 -5.285603      4.988968  
1 1 1 -7  -16 25 o 43.288  2.4539 18152.17   2043.02   17320.22   2851.27   19029.98   2928.81   42.205  3.5305 44.259  3.4539 -2.054062      4.939047  
1 1 1 -7  -16 26 o 36.955  2.4769 13245.90   1757.48   15721.11   2461.75   10673.00   2509.86   40.223  3.1954 33.002  4.0209 7.220654       5.135936  
1 1 1 -7  -16 27 o 17.107  3.2076 2918.48    1020.82   3387.94    1459.30   2468.64    1428.50   18.365  4.2053 15.794  4.4784 2.571818       6.143302  
1 1 1 -7  -16 28 o 22.964  2.7826 5166.63    1208.87   5554.87    1724.43   4791.47    1695.14   23.673  3.9082 21.914  4.1576 1.758760       5.706092  
1 1 1 -7  -16 29 o 16.884  3.2573 2846.66    1023.63   2952.77    1555.42   2765.59    1359.54   17.193  4.5961 16.607  4.2286 0.5861416      6.245419  
1 1 1 -7  -16 30 o 17.079  3.2991 2912.92    1048.78   3318.42    1543.15   2564.83    1429.73   18.177  4.4357 16.064  4.4538 2.113132       6.285862  
1 1 1 -7  -15 1  o 59.569  2.4912 34324.45   2859.61   34324.45   2859.61   0.0000     0.0000    59.569  2.4912 ?       ?      0.000000       2.491231  
1 1 1 -7  -15 2  o 99.842  3.1876 96353.14   6138.39   96353.14   6138.39   0.0000     0.0000    99.842  3.1876 ?       ?      0.000000       3.187642  
1 1 1 -7  -15 3  o 80.238  2.8357 62244.61   4387.12   62244.61   4387.12   0.0000     0.0000    80.238  2.8357 ?       ?      0.000000       2.835656  
1 1 1 -7  -15 4  o 64.527  2.5712 40268.98   3197.65   40268.98   3197.65   0.0000     0.0000    64.527  2.5712 ?       ?      0.000000       2.571165  
1 1 1 -7  -15 5  f 95.109  3.0975 87438.91   5681.85   87438.91   5681.85   0.0000     0.0000    95.109  3.0975 ?       ?      0.000000       3.097545  
1 1 1 -7  -15 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -15 7  o 125.198 5.2003 151614.91  12546.19  151614.91  12546.19  0.0000     0.0000    125.198 5.2003 ?       ?      0.000000       5.200344  
1 1 1 -7  -15 8  o 17.102  2.3890 2879.00    767.520   2490.54    1069.55   3291.43    1102.05   15.747  3.5962 18.187  3.2572 -2.440751      4.852065  
1 1 1 -7  -15 9  o 80.653  2.8566 62890.81   4442.37   64093.95   6167.34   61593.45   6404.28   81.377  3.9360 79.758  4.1723 1.618973       5.735907  
1 1 1 -7  -15 10 o 124.692 3.7288 150267.41  8969.22   167717.59  12565.60  132141.30  12806.61  131.699 4.9493 116.843 5.6926 14.85566       7.543277  
1 1 1 -7  -15 11 f 134.407 3.9477 174588.59  10235.84  202772.59  14374.80  145599.50  14578.69  144.821 5.1479 122.639 6.1753 22.18124       8.039627  
1 1 1 -7  -15 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -15 13 o 14.397  3.2750 2081.71    889.947   0.0000     0.0000    2081.71    889.947   ?       ?      14.397  3.2750 0.000000       3.274983  
1 1 1 -7  -15 14 o 45.569  2.3749 20105.27   2082.73   25018.37   2883.41   14745.47   3011.64   50.816  2.9509 38.865  4.0729 11.95087       5.029545  
1 1 1 -7  -15 15 o 101.839 3.2224 100245.50  6329.53   94106.94   8843.49   106692.90  9063.17   98.611  4.6569 105.020 4.4789 -6.408882      6.461231  
1 1 1 -7  -15 16 o 33.339  2.3045 10784.05   1474.60   12690.27   2035.29   8677.79    2139.41   36.133  2.9422 29.735  3.8133 6.397697       4.816360  
1 1 1 -7  -15 17 f 104.134 3.2913 104814.80  6610.75   112519.60  9240.39   96736.69   9461.58   107.856 4.4458 99.970  4.9158 7.885956       6.627985  
1 1 1 -7  -15 18 o 62.911  2.5736 38280.38   3120.18   41758.70   4331.09   34527.27   4498.91   65.672  3.4268 59.668  3.9260 6.004211       5.211210  
1 1 1 -7  -15 19 o 31.688  1.9306 9731.69    1175.82   8538.85    1428.44   12238.41   2070.73   29.630  2.5202 35.470  3.0526 -5.839727      3.958536  
1 1 1 -7  -15 20 o 133.266 4.0206 171646.70  10335.76  160177.30  15228.49  181442.50  14073.65  128.649 6.1472 136.975 5.3305 -8.326248      8.136494  
1 1 1 -7  -15 21 o 70.098  2.6668 47516.17   3603.57   44514.00   5012.66   50727.24   5184.11   67.788  3.8448 72.385  3.7210 -4.597130      5.350515  
1 1 1 -7  -15 22 o 38.776  1.8586 14552.13   1387.79   13632.21   2371.27   15031.37   1711.52   37.427  3.3149 39.390  2.2594 -1.962891      4.011685  
1 1 1 -7  -15 23 o 27.155  2.5949 7185.35    1344.28   6948.18    1904.65   7420.76    1897.57   26.553  3.8245 27.479  3.6672 -0.9263954     5.298574  
1 1 1 -7  -15 24 o 40.778  2.4491 16114.44   1919.80   15386.84   2684.00   16876.66   2747.10   39.762  3.5320 41.664  3.4449 -1.902294      4.933808  
1 1 1 -7  -15 25 o 52.075  2.5089 26245.88   2515.74   26818.90   3508.67   25639.60   3609.05   52.587  3.4744 51.399  3.6598 1.187218       5.046326  
1 1 1 -7  -15 26 o 34.839  2.4720 11779.31   1652.39   11222.50   2312.33   12360.35   2362.12   33.902  3.5861 35.608  3.4793 -1.706104      4.996530  
1 1 1 -7  -15 27 o 56.031  2.5529 30377.44   2755.15   30548.31   3843.62   30196.86   3951.35   56.133  3.5640 55.800  3.6874 0.3331642      5.128280  
1 1 1 -7  -15 28 o 22.024  2.8156 4760.14    1170.21   5868.73    1656.29   3655.18    1653.57   24.388  3.6270 19.074  4.5524 5.313177       5.820570  
1 1 1 -7  -15 29 o 33.355  2.1835 10788.89   1398.75   12038.36   2278.91   10033.67   1771.74   35.145  3.4001 32.106  2.8884 3.039261       4.461297  
1 1 1 -7  -15 30 o 26.384  2.6600 6790.17    1336.90   7523.17    1904.36   6077.88    1877.25   27.673  3.6525 24.765  4.0661 2.907995       5.465660  
1 1 1 -7  -15 31 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -14 1  f 62.498  2.5409 37778.37   3060.41   37778.37   3060.41   0.0000     0.0000    62.498  2.5409 ?       ?      0.000000       2.540934  
1 1 1 -7  -14 2  o 44.824  2.3143 19452.18   1996.56   19452.18   1996.56   0.0000     0.0000    44.824  2.3143 ?       ?      0.000000       2.314301  
1 1 1 -7  -14 3  o 26.300  2.2184 6726.42    1116.25   6726.42    1116.25   0.0000     0.0000    26.300  2.2184 ?       ?      0.000000       2.218414  
1 1 1 -7  -14 4  o 31.818  2.2416 9824.16    1368.58   9824.16    1368.58   0.0000     0.0000    31.818  2.2416 ?       ?      0.000000       2.241585  
1 1 1 -7  -14 5  o 78.584  2.8144 59707.36   4264.38   59707.36   4264.38   0.0000     0.0000    78.584  2.8144 ?       ?      0.000000       2.814440  
1 1 1 -7  -14 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -14 7  o 113.649 4.8687 124947.50  10661.08  124947.50  10661.08  0.0000     0.0000    113.649 4.8687 ?       ?      0.000000       4.868704  
1 1 1 -7  -14 8  o 26.368  2.3394 6766.17    1178.89   9078.06    1661.53   4422.46    1672.92   30.529  2.8511 21.021  4.2668 9.507437       5.131694  
1 1 1 -7  -14 9  f 56.495  2.4796 30878.70   2698.77   31308.98   3735.69   30409.00   3903.09   56.840  3.4190 56.000  3.6285 0.8390617      4.985586  
1 1 1 -7  -14 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -14 11 o 77.297  4.0088 57848.48   5963.81   0.0000     0.0000    57848.48   5963.81   ?       ?      77.297  4.0088 0.000000       4.008830  
1 1 1 -7  -14 12 f 79.542  3.9530 61244.48   6053.31   61244.48   6053.31   0.0000     0.0000    79.542  3.9530 ?       ?      0.000000       3.953011  
1 1 1 -7  -14 13 o 48.284  2.3966 22566.70   2227.71   25374.95   3092.04   19535.74   3212.30   51.166  3.1444 44.823  3.7451 6.342957       4.890095  
1 1 1 -7  -14 14 o 153.559 4.3297 227875.30  12827.07  237712.59  18031.00  217795.91  18251.44  156.788 5.9658 150.052 6.3124 6.736008       8.685513  
1 1 1 -7  -14 15 o 95.117  3.0959 87453.96   5679.27   95294.44   8019.44   79565.34   8044.03   99.254  4.1932 90.657  4.6097 8.596687       6.231545  
1 1 1 -7  -14 16 o 130.081 4.1372 163556.00  10380.07  163726.09  14666.95  163385.30  14692.35  130.083 5.8533 129.946 5.8698 0.1364899      8.289495  
1 1 1 -7  -14 17 o 154.988 4.5897 232152.70  13722.31  224617.41  20593.96  238169.80  18402.92  152.357 7.0181 156.934 6.0836 -4.577438      9.287824  
1 1 1 -7  -14 18 o 111.555 3.5161 120284.40  7565.44   121075.40  10864.89  119539.90  10540.78  111.863 5.0423 111.156 4.9226 0.7077179      7.046702  
1 1 1 -7  -14 19 o 68.755  2.6416 45714.30   3501.08   41963.09   4864.17   49746.80   5043.24   65.810  3.8440 71.683  3.6551 -5.873085      5.304307  
1 1 1 -7  -14 20 f 48.423  2.3898 22696.75   2227.91   22123.09   3085.39   23321.71   3220.41   47.747  3.3677 49.026  3.4229 -1.278831      4.801817  
1 1 1 -7  -14 21 f 24.712  1.9848 5934.87    939.249   7576.18    1606.36   5082.23    1157.79   27.846  3.0363 22.784  2.6826 5.061275       4.051561  
1 1 1 -7  -14 22 o 88.550  3.0011 75801.77   5124.70   82937.48   7153.52   68278.70   7345.12   92.591  4.0101 83.967  4.5466 8.624283       6.062355  
1 1 1 -7  -14 23 o 22.279  2.4118 4848.92    1021.16   5168.04    1427.40   4514.37    1461.49   22.896  3.3253 21.318  3.6830 1.578085       4.962098  
1 1 1 -7  -14 24 o 17.356  3.1995 3001.39    1032.91   2935.62    1491.40   3062.01    1431.91   17.123  4.4648 17.461  4.2800 -0.3387032     6.184909  
1 1 1 -7  -14 25 o 28.492  2.5747 7902.88    1401.44   9576.83    1975.23   6206.01    1988.72   31.318  3.3162 25.002  4.2722 6.315973       5.408190  
1 1 1 -7  -14 26 o 10.171  3.5026 902.578    833.265   622.441    1206.87   1157.77    1151.88   10.499  4.1055 11.708  4.1129 -1.208207      5.811310  
1 1 1 -7  -14 27 o 62.811  2.4392 38152.11   2953.11   37769.32   3873.67   38683.32   4563.20   62.459  3.2223 63.182  3.7567 -0.7236900     4.949389  
1 1 1 -7  -14 28 o 52.304  2.2628 26465.29   2280.22   26404.40   2925.62   26559.51   3639.44   52.211  2.9131 52.320  3.6243 -0.1091881     4.649906  
1 1 1 -7  -14 29 o 49.277  2.0000 23485.90   1899.30   24211.02   2701.21   22776.86   2671.09   49.994  2.8090 48.483  2.8656 1.511463       4.012742  
1 1 1 -7  -14 30 o 9.5245  3.5415 663.509    869.531   -192.7538  1491.29   1104.56    1070.30   9.8986  4.2737 11.368  3.9667 -1.469611      5.830912  
1 1 1 -7  -14 31 o 14.682  3.4885 2165.70    974.443   2703.53    1422.12   1689.69    1337.88   16.450  4.3935 13.530  4.4366 2.919844       6.243911  
1 1 1 -7  -13 1  o 81.611  2.8536 64391.81   4490.63   64391.81   4490.63   0.0000     0.0000    81.611  2.8536 ?       ?      0.000000       2.853621  
1 1 1 -7  -13 2  o 113.814 3.4672 125197.50  7611.98   125197.50  7611.98   0.0000     0.0000    113.814 3.4672 ?       ?      0.000000       3.467194  
1 1 1 -7  -13 3  o 96.474  3.1301 89965.64   5824.06   89965.64   5824.06   0.0000     0.0000    96.474  3.1301 ?       ?      0.000000       3.130122  
1 1 1 -7  -13 4  o 33.485  2.2393 10875.16   1439.72   10875.16   1439.72   0.0000     0.0000    33.485  2.2393 ?       ?      0.000000       2.239251  
1 1 1 -7  -13 5  o 40.089  3.2966 15623.15   2529.67   15623.15   2529.67   0.0000     0.0000    40.089  3.2966 ?       ?      0.000000       3.296582  
1 1 1 -7  -13 6  o 193.439 7.4111 361845.09  27634.46  361845.09  27634.46  0.0000     0.0000    193.439 7.4111 ?       ?      0.000000       7.411094  
1 1 1 -7  -13 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -13 8  o 75.562  3.8814 55278.07   5645.00   55278.07   5645.00   0.0000     0.0000    75.562  3.8814 ?       ?      0.000000       3.881395  
1 1 1 -7  -13 9  o 38.508  3.3328 14426.16   2454.13   0.0000     0.0000    14426.16   2454.13   ?       ?      38.508  3.3328 0.000000       3.332764  
1 1 1 -7  -13 10 o 127.367 3.8214 156785.30  9388.87   197888.50  13182.46  114470.50  13375.37  143.077 4.7776 108.691 6.4004 34.38514       7.986890  
1 1 1 -7  -13 11 o 76.953  2.7877 57255.55   4135.99   58894.98   5764.92   55516.66   5937.23   78.003  3.8387 75.715  4.0754 2.288200       5.598651  
1 1 1 -7  -13 12 o 102.253 3.2398 101062.00  6389.66   98585.85   8945.66   103641.10  9129.86   100.938 4.6012 103.500 4.5790 -2.561806      6.491377  
1 1 1 -7  -13 13 o 78.915  3.9462 60283.96   5994.95   60283.96   5994.95   0.0000     0.0000    78.915  3.9462 ?       ?      0.000000       3.946187  
1 1 1 -7  -13 14 o 142.807 4.0639 197084.59  11196.40  182705.09  15727.69  211859.91  15942.70  137.426 5.9401 148.018 5.5872 -10.59187      8.154857  
1 1 1 -7  -13 15 o 82.766  2.8942 66226.91   4618.97   69639.77   6447.63   62628.91   6620.21   84.832  3.9464 80.422  4.2779 4.410103       5.820210  
1 1 1 -7  -13 16 o 68.517  2.6546 45398.88   3505.87   44915.04   4883.18   45913.58   5036.46   68.100  3.7272 68.851  3.8026 -0.7509537     5.324630  
1 1 1 -7  -13 17 o 95.241  3.1232 87683.14   5736.85   94264.19   8022.64   80796.58   8206.74   98.714  4.2181 91.355  4.6672 7.359062       6.290814  
1 1 1 -7  -13 18 o 61.474  2.5594 36554.36   3031.90   39580.57   4216.12   33313.38   4363.16   63.932  3.4273 58.609  3.8767 5.323334       5.174459  
1 1 1 -7  -13 19 o 54.496  2.4527 28734.67   2574.71   26847.58   3570.83   30778.16   3715.87   52.611  3.5350 56.353  3.4306 -3.742386      4.926027  
1 1 1 -7  -13 20 o 67.460  2.6414 44011.27   3434.63   47745.47   4773.82   40003.92   4945.33   70.229  3.5311 64.240  4.0061 5.988785       5.340215  
1 1 1 -7  -13 21 o 83.612  2.9061 67586.31   4685.46   71996.09   6531.61   62911.40   6725.09   86.259  3.9312 80.600  4.3364 5.658539       5.853150  
1 1 1 -7  -13 22 o 56.723  2.4932 31128.74   2724.52   33272.84   3782.42   28816.66   3927.79   58.605  3.3560 54.500  3.7548 4.105286       5.036020  
1 1 1 -7  -13 23 o 62.025  2.3461 37200.72   2805.16   35169.99   3628.49   40217.45   4422.50   60.270  3.1281 64.438  3.5677 -4.167973      4.744883  
1 1 1 -7  -13 24 o 28.476  2.2939 7880.76    1250.80   10839.97   1717.07   4535.20    1825.72   33.398  2.6848 21.264  4.5812 12.13362       5.310001  
1 1 1 -7  -13 25 o 14.732  3.5448 2180.36    996.253   2258.14    1508.30   2120.16    1326.90   15.290  4.6747 14.723  4.3590 0.5674753      6.391670  
1 1 1 -7  -13 26 o 67.339  2.6764 43855.05   3473.61   42641.98   4842.39   45140.93   4985.60   66.345  3.7952 68.268  3.7965 -1.922447      5.368174  
1 1 1 -7  -13 27 o 42.958  2.4601 17878.04   2032.41   18109.48   2834.71   17633.22   2915.51   43.171  3.4282 42.583  3.5783 0.5874214      4.955516  
1 1 1 -7  -13 28 o 73.216  2.7747 51836.62   3916.26   53120.99   5466.73   50482.58   5613.03   74.072  3.8347 72.192  4.0422 1.879303       5.571691  
1 1 1 -7  -13 29 o 13.312  3.4983 1773.30    910.953   1973.62    1302.32   1581.38    1274.69   14.276  4.3397 13.128  4.3319 1.148481       6.131715  
1 1 1 -7  -13 30 o 18.698  3.0544 3463.92    1064.89   3619.13    1518.03   3313.54    1494.22   18.986  4.2467 18.161  4.3230 0.8247986      6.059932  
1 1 1 -7  -13 31 o 15.276  3.4058 2342.96    979.153   1873.17    1427.18   2760.75    1345.86   14.162  4.5780 16.589  4.1981 -2.427616      6.211457  
1 1 1 -7  -12 1  o 75.239  2.7599 54735.49   4003.35   54735.49   4003.35   0.0000     0.0000    75.239  2.7599 ?       ?      0.000000       2.759867  
1 1 1 -7  -12 2  o 146.979 4.1651 208764.20  11810.62  208764.20  11810.62  0.0000     0.0000    146.979 4.1651 ?       ?      0.000000       4.165118  
1 1 1 -7  -12 3  o 142.079 4.0668 195079.91  11147.26  195079.91  11147.26  0.0000     0.0000    142.079 4.0668 ?       ?      0.000000       4.066841  
1 1 1 -7  -12 4  o 60.030  2.5176 34857.73   2912.20   34857.73   2912.20   0.0000     0.0000    60.030  2.5176 ?       ?      0.000000       2.517612  
1 1 1 -7  -12 5  o 141.002 4.0375 192134.70  10982.85  192134.70  10982.85  0.0000     0.0000    141.002 4.0375 ?       ?      0.000000       4.037455  
1 1 1 -7  -12 6  o 85.337  2.9417 70403.50   4840.74   70403.50   4840.74   0.0000     0.0000    85.337  2.9417 ?       ?      0.000000       2.941661  
1 1 1 -7  -12 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -12 8  o 44.658  3.3555 19366.04   2872.71   19366.04   2872.71   0.0000     0.0000    44.658  3.3555 ?       ?      0.000000       3.355460  
1 1 1 -7  -12 9  o 48.952  2.4042 23195.00   2265.96   27535.62   3141.76   18489.21   3271.25   53.313  3.0644 43.581  3.9288 9.731331       4.982610  
1 1 1 -7  -12 10 o 106.645 3.3251 109925.60  6839.75   104622.60  9580.00   115439.40  9768.47   103.981 4.7835 109.241 4.6409 -5.260033      6.664830  
1 1 1 -7  -12 11 o 97.014  3.1494 90975.95   5892.70   94059.65   8244.13   87754.73   8425.93   98.601  4.3401 95.220  4.5956 3.380600       6.321069  
1 1 1 -7  -12 12 o 110.827 3.4058 118714.80  7280.81   114144.50  10203.72  123455.40  10392.11  108.615 4.8769 112.971 4.7740 -4.356079      6.824668  
1 1 1 -7  -12 13 o 146.371 4.1660 207042.30  11764.17  212026.41  16534.73  201932.91  16741.29  148.069 5.7935 144.487 6.0129 3.581848       8.349823  
1 1 1 -7  -12 14 o 35.101  1.8854 11931.10   1273.39   11001.67   1534.78   13984.29   2281.14   33.671  2.3755 37.926  3.1427 -4.255150      3.939504  
1 1 1 -7  -12 15 o 25.613  1.9287 6370.52    947.016   5871.32    1148.19   7432.69    1674.85   24.536  2.4561 27.558  3.2068 -3.022425      4.039320  
1 1 1 -7  -12 16 o 59.210  2.5107 33913.53   2864.36   28629.49   3985.05   39561.40   4119.96   54.317  3.8234 63.921  3.3492 -9.603836      5.082887  
1 1 1 -7  -12 17 o 60.978  2.5530 35967.75   2999.82   37370.73   4177.23   34473.67   4310.70   62.112  3.4965 59.632  3.7623 2.480228       5.136220  
1 1 1 -7  -12 18 o 241.950 6.8028 565712.31  31754.87  621065.69  41342.71  486070.50  49590.36  253.470 8.4577 224.067 11.499 29.40302       14.27407  
1 1 1 -7  -12 19 o 97.304  3.1662 91521.63   5941.79   100912.50  8310.46   81700.70   8498.62   102.141 4.2221 91.858  4.8074 10.28298       6.398262  
1 1 1 -7  -12 20 o 111.372 3.4395 119884.50  7388.83   130254.70  10345.78  109088.10  10556.17  116.052 4.6254 106.164 5.1642 9.888260       6.932815  
1 1 1 -7  -12 21 o 47.862  2.3709 22173.87   2184.65   23661.49   3005.05   20506.27   3181.64   49.400  3.1665 45.941  3.6152 3.459175       4.805872  
1 1 1 -7  -12 22 o 31.629  1.8364 9692.30    1116.88   11428.01   1363.08   6146.18    1948.31   34.340  2.0649 24.888  4.2031 9.452362       4.682976  
1 1 1 -7  -12 23 o 34.163  2.2984 11320.84   1507.59   9995.62    2088.61   12762.34   2178.32   31.990  3.4345 36.219  3.1454 -4.228588      4.657172  
1 1 1 -7  -12 24 f 19.975  2.4853 3912.29    938.045   3968.64    1315.54   3854.01    1337.94   19.976  3.5396 19.663  3.6580 0.3134346      5.090176  
1 1 1 -7  -12 25 o 61.411  2.6010 36480.87   3077.67   35967.09   4292.89   37024.21   4414.64   60.921  3.6658 61.810  3.7155 -0.8890305     5.219456  
1 1 1 -7  -12 26 o 38.381  2.4544 14282.78   1809.73   13576.19   2532.60   15020.01   2586.95   37.327  3.5562 39.289  3.4443 -1.961823      4.950693  
1 1 1 -7  -12 27 o 25.262  2.6544 6230.01    1275.62   7049.25    1793.42   5391.13    1814.78   26.785  3.5547 23.273  4.1918 3.511429       5.496153  
1 1 1 -7  -12 28 o 33.446  1.9540 10838.79   1256.66   10562.15   1802.73   11100.28   1752.69   32.949  2.8614 33.797  2.7080 -0.8477478     3.939643  
1 1 1 -7  -12 29 o 69.674  2.7170 46946.17   3648.91   45987.19   5083.77   47965.20   5240.48   68.904  3.8355 70.373  3.8709 -1.468819      5.449320  
1 1 1 -7  -12 30 o 26.474  2.6202 6834.12    1322.10   6782.44    1861.95   6886.67    1877.61   26.233  3.7846 26.438  3.7854 -0.2046700     5.352741  
1 1 1 -7  -12 31 o 10.455  3.6514 932.673    907.015   1178.26    1260.65   669.105    1305.98   12.015  4.2948 10.912  4.2696 1.103256       6.055968  
1 1 1 -7  -12 32 o 33.902  2.5316 11159.86   1645.52   13479.66   2314.06   8786.96    2340.41   37.221  3.2519 29.878  4.1695 7.343039       5.287691  
1 1 1 -7  -11 1  o 75.997  2.7777 55843.05   4069.90   55843.05   4069.90   0.0000     0.0000    75.997  2.7777 ?       ?      0.000000       2.777735  
1 1 1 -7  -11 2  o 61.412  2.5477 36479.61   3014.97   36479.61   3014.97   0.0000     0.0000    61.412  2.5477 ?       ?      0.000000       2.547683  
1 1 1 -7  -11 3  o 92.682  3.0658 83035.09   5479.90   83035.09   5479.90   0.0000     0.0000    92.682  3.0658 ?       ?      0.000000       3.065824  
1 1 1 -7  -11 4  o 104.746 3.2961 106049.50  6659.33   106049.50  6659.33   0.0000     0.0000    104.746 3.2961 ?       ?      0.000000       3.296117  
1 1 1 -7  -11 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -11 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -11 7  o 261.706 9.6931 662248.50  48905.12  0.0000     0.0000    662248.50  48905.12  ?       ?      261.706 9.6931 0.000000       9.693101  
1 1 1 -7  -11 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -11 9  o 224.153 8.3845 485841.41  36231.55  485841.41  36231.55  0.0000     0.0000    224.153 8.3845 ?       ?      0.000000       8.384548  
1 1 1 -7  -11 10 o 59.206  2.5181 33909.36   2872.62   33757.01   4004.12   34070.93   4123.52   59.021  3.5291 59.290  3.6185 -0.2693710     5.054463  
1 1 1 -7  -11 11 o 49.577  2.4026 23789.48   2293.51   26043.96   3189.77   21376.37   3300.07   51.835  3.2020 46.907  3.6722 4.928131       4.872188  
1 1 1 -7  -11 12 o 57.808  2.4962 32328.38   2780.23   32388.35   3869.82   32264.40   3996.93   57.811  3.4823 57.692  3.6054 0.1186905      5.012570  
1 1 1 -7  -11 13 o 170.576 4.8654 281181.31  16011.23  231749.30  24228.14  319507.69  21333.63  154.707 8.1379 181.802 6.0848 -27.09480      10.16122  
1 1 1 -7  -11 14 o 30.147  2.2897 8826.49    1323.12   9197.22    1832.31   8422.56    1912.62   30.703  3.1342 29.333  3.4417 1.369894       4.654923  
1 1 1 -7  -11 15 o 177.492 4.8617 304425.09  16648.91  312590.50  23441.00  296113.00  23650.64  179.796 6.7630 174.977 7.0132 4.819641       9.742829  
1 1 1 -7  -11 16 o 140.484 4.0326 190727.91  10929.25  190014.00  15362.21  191459.50  15552.12  140.164 5.6871 140.695 5.7358 -0.5310364     8.077281  
1 1 1 -7  -11 17 o 161.476 4.6591 251985.59  14513.89  212930.70  21852.03  282814.81  19414.91  148.300 7.6558 171.039 5.8865 -22.73854      9.657290  
1 1 1 -7  -11 18 o 140.767 4.2168 191508.70  11450.43  200051.20  15396.95  180937.70  17127.66  143.829 5.5536 136.733 6.5049 7.096130       8.553153  
1 1 1 -7  -11 19 o 59.227  2.5364 33934.18   2894.41   38798.03   4028.61   28744.81   4161.23   63.301  3.3069 54.415  3.9875 8.886585       5.180323  
1 1 1 -7  -11 20 o 41.212  2.3426 16452.96   1856.75   16350.63   2575.31   16563.74   2679.46   41.019  3.2783 41.278  3.3911 -0.2590179     4.716623  
1 1 1 -7  -11 21 o 73.298  2.5874 51942.34   3656.79   52193.75   4871.10   51617.69   5535.30   73.440  3.4441 73.008  3.9405 0.4323959      5.233522  
1 1 1 -7  -11 22 o 71.255  2.6819 49095.98   3683.91   44916.63   5122.00   53574.80   5302.34   68.091  3.9116 74.395  3.7022 -6.304146      5.385801  
1 1 1 -7  -11 23 o 110.210 3.4219 117398.80  7274.36   129980.90  10179.40  104267.70  10399.12  115.932 4.5555 103.784 5.2051 12.14859       6.917009  
1 1 1 -7  -11 24 o 92.874  3.0644 83379.52   5488.78   82594.93   7661.30   84206.90   7867.42   92.386  4.3059 93.282  4.3795 -0.8956909     6.141698  
1 1 1 -7  -11 25 o 74.697  2.6655 53946.24   3839.05   59957.75   5198.22   46733.16   5694.08   78.725  3.4273 69.438  4.2668 9.287270       5.472851  
1 1 1 -7  -11 26 o 79.995  2.8646 61869.64   4418.21   60772.35   6164.87   63028.41   6335.21   79.230  4.0424 80.689  4.0788 -1.459152      5.742608  
1 1 1 -7  -11 27 o 57.886  2.2988 32405.91   2564.68   32930.03   3977.99   32033.08   3355.07   58.290  3.5506 57.517  3.0312 0.7725868      4.668516  
1 1 1 -7  -11 28 o 19.765  2.9317 3854.27    1085.16   4614.94    1525.42   3074.92    1544.04   21.543  3.8056 17.519  4.5303 4.024073       5.916657  
1 1 1 -7  -11 29 o 29.825  2.2467 8637.82    1284.51   9736.67    1652.18   6958.63    2042.39   31.637  2.7309 26.532  4.1196 5.105141       4.942562  
1 1 1 -7  -11 30 o 26.198  2.1723 6672.92    1089.18   7798.77    1562.06   5607.61    1519.48   28.271  2.9023 23.860  3.3931 4.410879       4.465043  
1 1 1 -7  -11 31 o 25.807  2.6826 6500.53    1317.51   7952.62    1868.23   5063.86    1858.29   28.488  3.4671 22.509  4.4327 5.979227       5.627571  
1 1 1 -7  -11 32 o 27.785  2.6290 7521.20    1393.90   9818.44    1964.52   5192.08    1978.11   31.721  3.2529 22.774  4.6549 8.947268       5.678858  
1 1 1 -7  -10 1  o 47.595  2.3774 21927.97   2178.31   21927.97   2178.31   0.0000     0.0000    47.595  2.3774 ?       ?      0.000000       2.377437  
1 1 1 -7  -10 2  f 124.021 3.6948 148654.30  8839.61   148654.30  8839.61   0.0000     0.0000    124.021 3.6948 ?       ?      0.000000       3.694808  
1 1 1 -7  -10 3  o 121.720 3.6449 143189.50  8558.18   143189.50  8558.18   0.0000     0.0000    121.720 3.6449 ?       ?      0.000000       3.644855  
1 1 1 -7  -10 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -10 5  o 63.427  2.5720 38910.34   3143.94   38910.34   3143.94   0.0000     0.0000    63.427  2.5720 ?       ?      0.000000       2.571998  
1 1 1 -7  -10 6  o 68.785  2.6518 45754.09   3516.04   45754.09   3516.04   0.0000     0.0000    68.785  2.6518 ?       ?      0.000000       2.651833  
1 1 1 -7  -10 7  o 49.671  2.4217 23880.30   2316.07   28371.31   3235.45   19160.29   3316.91   54.116  3.1089 44.373  3.9106 9.742584       4.995836  
1 1 1 -7  -10 8  o 121.515 5.2105 142843.30  12199.09  0.0000     0.0000    142843.30  12199.09  ?       ?      121.515 5.2105 0.000000       5.210472  
1 1 1 -7  -10 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -10 10 o 134.077 3.9782 173735.70  10289.28  137950.09  15134.68  204490.09  14030.47  119.344 6.5923 145.439 5.0028 -26.09483      8.275599  
1 1 1 -7  -10 11 o 80.148  2.8463 62105.89   4398.60   62224.32   6155.88   61982.34   6287.32   80.176  3.9882 80.015  4.0823 0.1611710      5.707123  
1 1 1 -7  -10 12 o 147.349 4.3359 209831.70  12324.86  182779.00  18370.01  231978.09  16620.93  137.407 6.9451 154.897 5.5653 -17.49005      8.899859  
1 1 1 -7  -10 13 o 162.970 4.5179 256653.50  14205.43  246667.30  19996.31  266828.19  20184.03  159.697 6.4973 166.113 6.3032 -6.415970      9.052364  
1 1 1 -7  -10 14 o 149.564 4.2299 216173.80  12205.34  215763.70  17163.17  216593.50  17360.44  149.363 5.9621 149.648 6.0193 -0.2851105     8.472214  
1 1 1 -7  -10 15 f 186.154 5.0327 334858.19  18076.24  317340.69  25458.45  352668.31  25670.19  181.139 7.2926 190.983 6.9716 -9.844025      10.08885  
1 1 1 -7  -10 16 o 133.358 3.8703 171871.41  9957.22   164171.91  13987.46  179781.80  14177.74  130.273 5.5726 136.343 5.3951 -6.070694      7.756404  
1 1 1 -7  -10 17 o 110.107 3.4258 117178.20  7275.72   97465.73   10413.44  135978.80  10169.75  100.323 5.3947 118.585 4.4486 -18.26249      6.992306  
1 1 1 -7  -10 18 o 36.341  3.2537 12854.50   2259.37   12854.50   2259.37   0.0000     0.0000    36.341  3.2537 ?       ?      0.000000       3.253704  
1 1 1 -7  -10 19 o 75.194  2.7468 54670.00   3982.07   47344.15   5555.21   62412.55   5711.02   69.900  4.1337 80.311  3.6921 -10.41180      5.542458  
1 1 1 -7  -10 20 o 174.185 4.9718 293208.81  16707.56  248403.80  25350.81  327613.91  22214.67  160.180 8.2226 184.090 6.2577 -23.91032      10.33294  
1 1 1 -7  -10 21 o 117.541 4.9792 133646.50  11277.02  133646.50  11277.02  0.0000     0.0000    117.541 4.9792 ?       ?      0.000000       4.979204  
1 1 1 -7  -10 22 o 71.516  2.7032 49456.83   3726.76   52461.74   5184.32   46243.63   5360.99   73.618  3.6580 69.085  4.0357 4.532928       5.446826  
1 1 1 -7  -10 23 o 40.601  2.3380 15970.08   1825.43   17850.08   2527.32   13919.62   2639.41   42.885  3.0719 37.791  3.6624 5.094746       4.780152  
1 1 1 -7  -10 24 o 140.218 4.0296 190005.09  10900.53  193467.20  15295.92  186432.41  15538.29  141.437 5.6111 138.829 5.8084 2.607498       8.075961  
1 1 1 -7  -10 25 o 33.639  1.8008 10958.01   1165.61   9926.33    2024.39   11469.67   1425.65   31.888  3.3366 34.397  2.1570 -2.509016      3.973100  
1 1 1 -7  -10 26 o 75.683  2.7925 55384.75   4074.47   52986.55   5680.93   57925.21   5847.00   73.969  3.9916 77.353  3.9269 -3.383316      5.599442  
1 1 1 -7  -10 27 o 44.181  2.1544 18892.67   1832.61   18134.29   2309.32   20182.62   3011.81   43.247  2.7797 45.588  3.4465 -2.341164      4.427774  
1 1 1 -7  -10 28 o 81.370  2.8877 64013.99   4530.69   61243.52   6318.32   66946.32   6500.28   79.533  4.1278 83.166  4.0595 -3.633415      5.789451  
1 1 1 -7  -10 29 o 63.061  2.3923 38453.79   2908.11   38003.77   4435.81   38793.02   3851.23   62.627  3.6839 63.305  3.1602 -0.6775131     4.853594  
1 1 1 -7  -10 30 o 49.798  2.2111 23992.96   2121.18   24134.78   2693.99   23761.62   3440.83   49.916  2.8060 49.474  3.6265 0.4419327      4.585290  
1 1 1 -7  -10 31 o 70.270  2.7519 47753.66   3727.31   52426.45   5200.69   42818.50   5344.70   73.593  3.6709 66.459  4.1855 7.133492       5.567202  
1 1 1 -7  -10 32 o 11.483  3.5864 1259.96    882.235   1976.28    1287.72   626.322    1211.13   14.268  4.3107 10.522  4.1132 3.745750       5.958251  
1 1 1 -7  -9  1  o 28.045  2.2451 7643.10    1205.80   7643.10    1205.80   0.0000     0.0000    28.045  2.2451 ?       ?      0.000000       2.245109  
1 1 1 -7  -9  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -9  3  o 79.640  2.8427 61322.21   4365.05   61322.21   4365.05   0.0000     0.0000    79.640  2.8427 ?       ?      0.000000       2.842652  
1 1 1 -7  -9  4  o 101.866 3.2468 100298.90  6378.99   100298.90  6378.99   0.0000     0.0000    101.866 3.2468 ?       ?      0.000000       3.246752  
1 1 1 -7  -9  5  o 135.407 3.9294 177193.30  10264.54  177193.30  10264.54  0.0000     0.0000    135.407 3.9294 ?       ?      0.000000       3.929420  
1 1 1 -7  -9  6  o 77.897  2.8040 58668.49   4211.33   58668.49   4211.33   0.0000     0.0000    77.897  2.8040 ?       ?      0.000000       2.803998  
1 1 1 -7  -9  7  o 80.245  2.8691 62257.24   4439.06   65428.55   6217.57   58960.05   6339.77   82.222  3.9270 78.027  4.2230 4.195374       5.766710  
1 1 1 -7  -9  8  o 126.148 3.7574 153795.30  9143.49   161631.70  12854.18  145769.09  13008.91  129.276 5.1590 122.743 5.5020 6.532906       7.542391  
1 1 1 -7  -9  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -9  10 o 247.007 9.1547 589949.62  43594.54  589949.62  43594.54  0.0000     0.0000    247.007 9.1547 ?       ?      0.000000       9.154716  
1 1 1 -7  -9  11 o 135.178 3.9200 176595.30  10222.58  169176.70  14387.99  184157.80  14526.84  132.244 5.6467 137.992 5.4619 -5.748764      7.856081  
1 1 1 -7  -9  12 o 108.852 3.3868 114522.60  7111.00   120819.00  9988.66   108052.20  10125.69  111.762 4.6380 105.666 4.9760 6.095833       6.802310  
1 1 1 -7  -9  13 o 102.437 3.2488 101425.90  6418.84   98010.91   9003.64   104955.50  9153.45   100.641 4.6450 104.157 4.5617 -3.515480      6.510359  
1 1 1 -7  -9  14 o 208.078 5.5391 418370.59  22238.57  396582.31  31354.01  440428.09  31547.05  202.500 8.0334 213.431 7.6662 -10.93094      11.10431  
1 1 1 -7  -9  15 o 124.897 3.6956 150758.91  8903.96   145588.00  12499.55  156085.80  12686.75  122.676 5.2884 127.034 5.1822 -4.358192      7.404215  
1 1 1 -7  -9  16 o 146.822 4.1631 208321.00  11792.27  203039.30  16581.00  213726.50  16774.26  144.886 5.9385 148.660 5.8542 -3.773788      8.338941  
1 1 1 -7  -9  17 o 140.740 4.0311 191420.70  10945.29  185938.70  15385.12  197038.59  15574.56  138.647 5.7585 142.736 5.6613 -4.089218      8.075266  
1 1 1 -7  -9  18 o 146.003 4.1580 206003.80  11712.03  211753.70  16466.50  200116.70  16661.85  147.974 5.7733 143.834 6.0116 4.139542       8.334844  
1 1 1 -7  -9  19 o 68.654  2.6554 45581.30   3514.02   44014.25   4900.16   47240.39   5042.04   67.409  3.7793 69.844  3.7518 -2.435730      5.325316  
1 1 1 -7  -9  20 o 297.462 8.1689 855045.88  46882.93  754115.88  73661.14  923772.00  60784.02  279.123 13.707 309.134 10.195 -30.01044      17.08303  
1 1 1 -7  -9  21 o 102.176 3.2239 100909.80  6353.63   89702.85   8888.52   112619.00  9085.50   96.264  4.7963 107.907 4.3689 -11.64294      6.487779  
1 1 1 -7  -9  22 o 28.429  1.8913 7838.43    1032.43   8779.79    1262.37   5936.88    1794.16   30.074  2.1885 24.489  3.9262 5.584894       4.494981  
1 1 1 -7  -9  23 o 71.647  2.6977 49637.75   3726.06   49810.95   5180.33   49452.11   5363.32   71.725  3.7529 71.457  3.9013 0.2674789      5.413379  
1 1 1 -7  -9  24 o 78.120  2.8062 59004.45   4226.81   60263.89   5883.05   57660.65   6076.88   78.905  3.8725 77.167  4.0924 1.738609       5.634190  
1 1 1 -7  -9  25 o 68.099  2.4768 44839.29   3251.87   41746.73   4270.86   49105.46   5016.20   65.665  3.3792 71.218  3.6594 -5.552963      4.980980  
1 1 1 -7  -9  26 o 19.671  2.6906 3805.94    995.355   3377.84    1534.70   4116.75    1307.69   18.337  4.3918 20.367  3.4474 -2.030821      5.583240  
1 1 1 -7  -9  27 o 99.563  3.2128 95817.47   6169.35   95880.48   8625.82   95751.47   8827.21   99.546  4.4985 99.474  4.6075 0.7211304E-01  6.439425  
1 1 1 -7  -9  28 o 46.561  1.9396 20969.78   1740.29   22989.40   2468.40   18973.76   2453.94   48.723  2.6331 44.234  2.8884 4.488964       3.908509  
1 1 1 -7  -9  29 o 20.610  2.8338 4178.91    1098.10   3017.30    1541.43   5375.90    1564.73   17.362  4.5449 23.325  3.5886 -5.962629      5.790848  
1 1 1 -7  -9  30 o 60.166  2.6011 35019.81   3015.19   36623.31   4193.11   33302.90   4338.86   61.483  3.5465 58.601  3.8553 2.882599       5.238415  
1 1 1 -7  -9  31 o 61.023  2.6239 36023.83   3084.97   42938.21   4337.98   28948.85   4388.07   66.598  3.3839 54.593  4.1942 12.00504       5.389061  
1 1 1 -7  -9  32 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -8  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -8  2  o 87.499  2.9847 74013.47   5036.17   74013.47   5036.17   0.0000     0.0000    87.499  2.9847 ?       ?      0.000000       2.984720  
1 1 1 -7  -8  3  o 199.245 5.3541 383606.41  20582.84  383606.41  20582.84  0.0000     0.0000    199.245 5.3541 ?       ?      0.000000       5.354057  
1 1 1 -7  -8  4  o 142.706 4.0886 196808.30  11256.43  196808.30  11256.43  0.0000     0.0000    142.706 4.0886 ?       ?      0.000000       4.088605  
1 1 1 -7  -8  5  o 257.217 6.7117 639283.62  33311.01  639283.62  33311.01  0.0000     0.0000    257.217 6.7117 ?       ?      0.000000       6.711663  
1 1 1 -7  -8  6  o 174.620 4.7950 294655.41  16154.78  294655.41  16154.78  0.0000     0.0000    174.620 4.7950 ?       ?      0.000000       4.795004  
1 1 1 -7  -8  7  o 249.458 6.5508 601303.62  31531.41  618573.50  44516.68  583916.12  44668.00  252.938 9.1284 245.729 9.4301 7.208817       13.12457  
1 1 1 -7  -8  8  o 63.648  2.6211 39184.23   3214.90   49301.51   4506.69   28700.88   4587.50   71.379  3.2781 54.340  4.4093 17.03899       5.494306  
1 1 1 -7  -8  9  o 172.342 6.7494 287240.00  22420.41  0.0000     0.0000    287240.00  22420.41  ?       ?      172.342 6.7494 0.000000       6.749390  
1 1 1 -7  -8  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -8  11 o 141.610 4.0695 193795.80  11117.78  199164.70  15659.39  188338.80  15787.20  143.505 5.6615 139.536 5.8717 3.969620       8.156517  
1 1 1 -7  -8  12 o 115.679 3.5911 129337.50  8012.71   139578.00  11043.71  117954.50  11643.43  120.134 4.7696 110.388 5.4788 9.745850       7.264068  
1 1 1 -7  -8  13 o 172.104 4.7454 286228.00  15757.11  299765.09  22206.54  272500.69  22362.12  176.072 6.5421 167.848 6.9135 8.224442       9.518158  
1 1 1 -7  -8  14 o 129.062 3.8678 160985.80  9629.47   131756.00  14104.36  186505.80  13178.96  116.642 6.2846 138.891 4.9211 -22.24864      7.982046  
1 1 1 -7  -8  15 o 214.667 5.7068 445282.00  23637.32  442077.19  33332.19  448523.91  33525.09  213.815 8.0868 215.371 8.0746 -1.556046      11.42788  
1 1 1 -7  -8  16 o 98.193  3.1660 93198.34   5995.95   93080.21   8397.60   93321.17   8563.95   98.081  4.4450 98.204  4.5278 -0.1233521     6.344990  
1 1 1 -7  -8  17 o 75.832  3.8737 55672.15   5654.11   55672.15   5654.11   0.0000     0.0000    75.832  3.8737 ?       ?      0.000000       3.873669  
1 1 1 -7  -8  18 o 77.381  2.7939 57893.73   4168.28   56671.88   5823.67   59177.20   5968.69   76.508  3.9549 78.184  3.9660 -1.676674      5.600936  
1 1 1 -7  -8  19 o 242.632 6.8348 568907.19  31994.42  535883.38  49801.64  592115.62  41749.72  235.322 10.989 247.475 8.7493 -12.15359      14.04657  
1 1 1 -7  -8  20 o 122.975 3.6706 146157.70  8707.55   152651.20  12221.58  139463.20  12409.24  125.632 5.0476 120.060 5.3656 5.572395       7.366653  
1 1 1 -7  -8  21 o 113.848 3.5274 125275.90  7746.21   110821.30  11147.48  138772.50  10771.75  106.993 5.4126 119.791 4.6651 -12.79724      7.145590  
1 1 1 -7  -8  22 o 187.971 5.0849 341429.91  18441.85  338277.00  25960.59  344641.91  26202.51  187.031 7.2008 188.786 7.2001 -1.753983      10.18303  
1 1 1 -7  -8  23 o 67.748  2.6392 44386.46   3446.35   45742.19   4786.87   42927.49   4965.81   68.732  3.6191 66.563  3.8799 2.168983       5.305749  
1 1 1 -7  -8  24 o 62.630  2.5603 37938.80   3090.20   37536.05   4287.56   38374.19   4457.82   62.245  3.5819 62.933  3.6840 -0.6874733     5.138262  
1 1 1 -7  -8  25 o 62.960  2.5628 38339.57   3109.52   36382.57   4314.76   40454.27   4485.23   61.273  3.6630 64.626  3.6081 -3.352467      5.141611  
1 1 1 -7  -8  26 o 51.480  2.0586 25631.01   2042.51   24567.67   3306.57   26287.08   2597.27   50.325  3.4226 52.112  2.5889 -1.787239      4.291474  
1 1 1 -7  -8  27 o 135.337 3.9324 177009.70  10267.02  177376.09  14406.95  176631.70  14635.25  135.421 5.5203 135.132 5.6203 0.2890472      7.877954  
1 1 1 -7  -8  28 o 29.691  2.2297 8560.56    1269.18   9020.91    1622.84   7835.57    2036.58   30.437  2.7919 28.228  3.8350 2.209444       4.743615  
1 1 1 -7  -8  29 f 97.723  3.1691 92310.87   5972.88   93319.34   8393.59   91276.36   8501.30   98.207  4.4371 97.119  4.5452 1.088150       6.351933  
1 1 1 -7  -8  30 o 37.841  2.4141 13883.47   1755.00   16381.04   2495.65   11440.00   2468.47   41.066  3.1714 34.210  3.8004 6.855980       4.949841  
1 1 1 -7  -8  31 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -8  32 o 13.051  2.8077 1708.25    686.641   1057.62    939.323   2454.88    1006.24   10.925  3.7201 15.641  3.4263 -4.715438      5.057534  
1 1 1 -7  -7  1  o 182.392 4.9665 321463.69  17477.41  321463.69  17477.41  0.0000     0.0000    182.392 4.9665 ?       ?      0.000000       4.966456  
1 1 1 -7  -7  2  f 177.913 4.8582 305869.59  16676.60  305869.59  16676.60  0.0000     0.0000    177.913 4.8582 ?       ?      0.000000       4.858229  
1 1 1 -7  -7  3  o 76.372  2.7911 56395.37   4109.64   56395.37   4109.64   0.0000     0.0000    76.372  2.7911 ?       ?      0.000000       2.791088  
1 1 1 -7  -7  4  o 293.501 7.5645 832353.31  42841.02  832353.31  42841.02  0.0000     0.0000    293.501 7.5645 ?       ?      0.000000       7.564538  
1 1 1 -7  -7  5  o 164.079 4.5547 260159.20  14418.50  260159.20  14418.50  0.0000     0.0000    164.079 4.5547 ?       ?      0.000000       4.554684  
1 1 1 -7  -7  6  o 72.425  2.7163 50721.13   3792.45   50721.13   3792.45   0.0000     0.0000    72.425  2.7163 ?       ?      0.000000       2.716259  
1 1 1 -7  -7  7  o 318.295 8.1840 978918.31  50264.89  968747.31  71011.77  989131.62  71159.03  316.528 11.637 319.849 11.539 -3.320831      16.38781  
1 1 1 -7  -7  8  o 75.341  2.7793 54884.58   4036.94   50121.47   5657.63   59825.04   5762.00   71.930  4.0897 78.620  3.8063 -6.689850      5.586876  
1 1 1 -7  -7  9  o 291.642 7.5740 821852.12  42622.27  897167.88  60209.82  746199.31  60344.41  304.643 10.249 277.760 11.273 26.88281       15.23532  
1 1 1 -7  -7  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -7  11 o 261.099 9.6315 659174.00  48482.22  659174.00  48482.22  0.0000     0.0000    261.099 9.6315 ?       ?      0.000000       9.631476  
1 1 1 -7  -7  12 f 142.234 4.0765 195507.00  11185.80  194651.30  15759.89  196375.70  15879.02  141.863 5.7645 142.491 5.7824 -0.6272888     8.164891  
1 1 1 -7  -7  13 o 82.981  2.8055 66566.85   4489.48   71153.53   6537.68   62473.73   6175.92   85.750  3.9585 80.337  3.9932 5.413872       5.622768  
1 1 1 -7  -7  14 f 230.540 6.5902 513625.09  29310.69  507709.41  38244.34  522046.31  45629.96  229.139 8.6581 232.293 10.196 -3.154846      13.37636  
1 1 1 -7  -7  15 f 149.091 4.4335 214825.00  12751.08  218259.50  17076.05  210496.09  19170.66  150.229 5.8973 147.492 6.7483 2.736649       8.961949  
1 1 1 -7  -7  16 o 33.635  1.7754 10954.71   1149.15   11509.17   1373.32   9659.85    2098.69   34.462  2.0731 31.433  3.5175 3.028969       4.082980  
1 1 1 -7  -7  17 o 92.328  3.0641 82403.51   5455.83   88179.55   7635.81   76379.23   7798.17   95.472  4.1514 88.821  4.5615 6.650505       6.167721  
1 1 1 -7  -7  18 o 86.783  4.1444 72888.55   6925.77   72888.55   6925.77   0.0000     0.0000    86.783  4.1444 ?       ?      0.000000       4.144384  
1 1 1 -7  -7  19 o 130.606 3.8237 164852.80  9634.15   167565.70  13531.44  162063.91  13720.02  131.624 5.3343 129.435 5.5013 2.189484       7.662846  
1 1 1 -7  -7  20 o 52.986  2.4476 27167.37   2497.84   27704.22   3475.50   26593.80   3592.36   53.457  3.3839 52.358  3.5742 1.099293       4.921975  
1 1 1 -7  -7  21 o 137.534 3.9753 182803.20  10547.61  188646.41  14816.87  176800.00  15018.33  139.665 5.5042 135.191 5.7656 4.474319       7.971054  
1 1 1 -7  -7  22 o 115.636 3.6246 129244.70  8084.34   132647.41  11678.19  126113.50  11202.60  117.091 5.1772 114.169 5.0937 2.922241       7.262883  
1 1 1 -7  -7  23 o 60.806  2.5339 35764.40   2969.07   35212.35   4119.46   36361.18   4283.11   60.283  3.5543 61.257  3.6369 -0.9740105     5.085265  
1 1 1 -7  -7  24 o 68.418  2.4705 45259.14   3258.87   45252.30   4281.55   45268.57   5024.60   68.380  3.2515 68.363  3.8210 0.1712799E-01  5.017251  
1 1 1 -7  -7  25 o 39.210  2.3111 14897.35   1742.25   14160.81   2408.44   15705.89   2523.41   38.153  3.3012 40.197  3.2791 -2.044136      4.652990  
1 1 1 -7  -7  26 o 71.119  2.5382 48901.88   3480.56   47951.14   4605.16   50168.50   5315.38   70.387  3.3979 71.978  3.8378 -1.590637      5.125809  
1 1 1 -7  -7  27 o 66.055  2.6589 42199.80   3384.89   43944.52   4711.22   40338.18   4866.48   67.363  3.6349 64.514  3.9245 2.848625       5.349256  
1 1 1 -7  -7  28 o 55.428  2.2996 29716.66   2456.25   27049.77   3149.71   33855.49   3923.80   52.837  3.1004 59.112  3.4522 -6.275269      4.640058  
1 1 1 -7  -7  29 o 81.297  2.8881 63898.94   4527.22   65459.88   6339.19   62274.09   6467.65   82.238  4.0035 80.198  4.1905 2.040550       5.795518  
1 1 1 -7  -7  30 o 31.667  3.3871 9793.68    2039.27   0.0000     0.0000    9793.68    2039.27   ?       ?      31.667  3.3871 0.000000       3.387131  
1 1 1 -7  -7  31 f 35.581  2.3088 12276.32   1577.92   11405.15   2174.41   13245.43   2293.38   34.206  3.3339 36.894  3.2521 -2.688087      4.657341  
1 1 1 -7  -7  32 o 25.740  2.3270 6450.07    1144.25   5490.02    1572.56   7530.29    1668.09   23.580  3.5645 27.745  3.1700 -4.165745      4.770154  
1 1 1 -7  -6  1  o 22.194  2.2336 4804.54    944.335   4804.54    944.335   0.0000     0.0000    22.194  2.2336 ?       ?      0.000000       2.233566  
1 1 1 -7  -6  2  o 86.863  2.9793 72941.94   4990.37   72941.94   4990.37   0.0000     0.0000    86.863  2.9793 ?       ?      0.000000       2.979290  
1 1 1 -7  -6  3  o 65.605  2.6215 41626.43   3314.66   41626.43   3314.66   0.0000     0.0000    65.605  2.6215 ?       ?      0.000000       2.621479  
1 1 1 -7  -6  4  o 115.861 3.5294 129740.00  7887.88   129740.00  7887.88   0.0000     0.0000    115.861 3.5294 ?       ?      0.000000       3.529404  
1 1 1 -7  -6  5  o 19.469  2.2239 3707.72    821.151   3707.72    821.151   0.0000     0.0000    19.469  2.2239 ?       ?      0.000000       2.223850  
1 1 1 -7  -6  6  o 280.000 7.2626 757546.62  39238.63  757546.62  39238.63  0.0000     0.0000    280.000 7.2626 ?       ?      0.000000       7.262599  
1 1 1 -7  -6  7  o 267.616 6.9744 692019.38  36014.45  692135.31  50868.25  691902.88  50996.22  267.547 9.8619 267.501 9.8885 0.4595947E-01  13.96564  
1 1 1 -7  -6  8  o 75.329  2.7834 54867.61   4042.18   54495.93   5661.79   55254.03   5772.83   75.022  3.9214 75.541  3.9710 -0.5188370     5.580932  
1 1 1 -7  -6  9  o 452.435 11.467 1977837.00 100108.10 2037786.00 141504.91 1917771.00 141643.70 459.110 15.984 445.349 16.498 13.76038       22.97084  
1 1 1 -7  -6  10 o 155.680 6.2200 234399.30  18662.80  0.0000     0.0000    234399.30  18662.80  ?       ?      155.680 6.2200 0.000000       6.220000  
1 1 1 -7  -6  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -6  12 o 43.642  1.9086 18426.69   1604.73   17149.84   2744.11   19090.27   1978.25   42.005  3.4121 44.403  2.3149 -2.398361      4.123275  
1 1 1 -7  -6  13 o 65.524  2.6205 41523.59   3309.31   44660.47   4636.44   38265.79   4724.96   67.916  3.5473 62.830  3.9135 5.086052       5.281906  
1 1 1 -7  -6  14 o 119.143 3.5796 137192.80  8227.02   129580.80  11566.51  144987.09  11704.24  115.727 5.1885 122.436 4.9603 -6.708992      7.178095  
1 1 1 -7  -6  15 o 167.255 4.6202 270328.31  14909.11  265710.59  21004.41  275017.31  21165.84  165.754 6.5748 168.639 6.5113 -2.884781      9.253333  
1 1 1 -7  -6  16 o 162.662 4.5124 255684.09  14161.41  248740.30  19936.36  262756.00  20119.39  160.370 6.4503 164.838 6.3319 -4.467941      9.038812  
1 1 1 -7  -6  17 o 235.783 7.3894 537339.81  33605.61  519226.09  47515.30  555469.12  47535.72  231.643 10.650 239.624 10.296 -7.980209      14.81325  
1 1 1 -7  -6  18 o 207.057 5.5165 414273.00  22039.38  399066.81  31067.78  429677.69  31269.99  203.138 7.9346 210.806 7.6939 -7.667419      11.05230  
1 1 1 -7  -6  19 o 70.158  2.6689 47597.95   3609.56   43056.77   5037.11   52391.30   5175.06   66.660  3.9302 73.569  3.6539 -6.908669      5.366309  
1 1 1 -7  -6  20 o 118.604 3.6596 135960.80  8372.22   142491.91  11467.97  128507.30  12250.99  121.378 4.9024 115.230 5.5213 6.148232       7.383655  
1 1 1 -7  -6  21 o 74.311  2.6208 53388.46   3755.18   46470.42   5016.46   62206.19   5663.48   69.270  3.7640 80.179  3.6673 -10.90899      5.255167  
1 1 1 -7  -6  22 o 73.472  2.7271 52196.55   3862.77   51826.95   5381.83   52589.25   5547.49   73.162  3.8223 73.695  3.9119 -0.5328445     5.469262  
1 1 1 -7  -6  23 o 26.252  2.3331 6707.21    1170.54   7530.26    1619.47   5806.87    1693.81   27.756  3.0726 24.240  3.7383 3.515930       4.838978  
1 1 1 -7  -6  24 o 60.555  2.5336 35469.96   2956.36   36738.96   4100.68   34096.55   4266.08   61.586  3.4618 59.305  3.7439 2.280460       5.099125  
1 1 1 -7  -6  25 o 47.464  2.3738 21808.23   2169.01   21027.84   3001.99   22660.59   3137.38   46.544  3.3624 48.325  3.3831 -1.780876      4.769815  
1 1 1 -7  -6  26 f 43.469  1.9561 18282.53   1637.89   18215.78   2006.43   18415.84   2835.68   43.367  2.4052 43.539  3.3994 -0.1720009     4.164232  
1 1 1 -7  -6  27 o 52.464  2.4766 26637.74   2502.25   27650.59   3518.91   25601.76   3558.85   53.402  3.4302 51.365  3.6107 2.037399       4.980325  
1 1 1 -7  -6  28 o 14.217  4.4267 1934.54    1345.16   1934.54    1345.16   0.0000     0.0000    14.217  4.4267 ?       ?      0.000000       4.426689  
1 1 1 -7  -6  29 o 27.198  3.4074 7254.76    1750.56   0.0000     0.0000    7254.76    1750.56   ?       ?      27.198  3.4074 0.000000       3.407418  
1 1 1 -7  -6  30 o 79.301  2.7352 60796.26   4182.60   57202.43   5635.73   65202.91   6240.57   76.873  3.8080 82.079  3.9486 -5.205696      5.485631  
1 1 1 -7  -6  31 o 35.037  2.3156 11905.67   1558.05   13446.46   2150.82   10204.36   2260.08   37.194  3.0203 32.298  3.6895 4.896141       4.768072  
1 1 1 -7  -6  32 o 39.034  1.6111 14737.18   1211.84   12772.45   1685.05   16841.94   1744.07   36.289  2.4182 41.707  2.1728 -5.417858      3.250988  
1 1 1 -7  -5  1  o 102.948 3.2706 102441.30  6494.09   105862.40  9177.61   99010.59   9190.46   104.607 4.5539 101.151 4.7178 3.456039       6.557069  
1 1 1 -7  -5  2  o 150.350 4.2836 218452.59  12424.96  218452.59  12424.96  0.0000     0.0000    150.350 4.2836 ?       ?      0.000000       4.283568  
1 1 1 -7  -5  3  o 277.907 7.2233 746263.81  38734.29  746263.81  38734.29  0.0000     0.0000    277.907 7.2233 ?       ?      0.000000       7.223281  
1 1 1 -7  -5  4  o 232.875 6.1379 524018.59  27580.03  524018.59  27580.03  0.0000     0.0000    232.875 6.1379 ?       ?      0.000000       6.137918  
1 1 1 -7  -5  5  f 177.706 4.8620 305162.50  16670.02  305162.50  16670.02  0.0000     0.0000    177.706 4.8620 ?       ?      0.000000       4.861959  
1 1 1 -7  -5  6  o 198.770 5.3402 381781.50  20480.75  381781.50  20480.75  0.0000     0.0000    198.770 5.3402 ?       ?      0.000000       5.340217  
1 1 1 -7  -5  7  f 82.599  2.8027 65954.84   4464.19   71358.86   6570.71   61321.75   6083.99   85.874  3.9728 79.592  3.9707 6.281952       5.616916  
1 1 1 -7  -5  8  o 164.788 6.4804 262615.19  20582.97  262615.19  20582.97  0.0000     0.0000    164.788 6.4804 ?       ?      0.000000       6.480396  
1 1 1 -7  -5  9  o 185.260 5.0465 331653.69  18038.50  331917.91  25442.07  331386.50  25579.07  185.266 7.1242 185.115 7.1686 0.1503143      10.10661  
1 1 1 -7  -5  10 o 275.145 7.1553 731502.12  37988.13  753592.88  53667.52  709319.19  53779.30  279.185 9.9698 270.836 10.301 8.348358       14.33541  
1 1 1 -7  -5  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -5  12 f 131.123 5.4246 166302.30  13706.79  166302.30  13706.79  0.0000     0.0000    131.123 5.4246 ?       ?      0.000000       5.424591  
1 1 1 -7  -5  13 o 96.129  3.1194 89322.88   5783.29   81834.55   8099.17   97113.14   8260.85   91.946  4.5756 100.194 4.2791 -8.248711      6.264714  
1 1 1 -7  -5  14 o 166.904 4.8792 269216.81  15710.21  254642.50  23764.23  280531.09  20938.29  162.214 7.6071 170.328 6.3766 -8.114090      9.926177  
1 1 1 -7  -5  15 o 177.727 4.8641 305234.31  16679.29  310672.50  23511.71  299724.81  23665.21  179.242 6.8046 176.044 6.9746 3.197739       9.744143  
1 1 1 -7  -5  16 o 211.171 5.6197 430898.00  22897.74  420396.09  32295.15  441514.09  32470.16  208.501 8.0355 213.687 7.8817 -5.186020      11.25573  
1 1 1 -7  -5  17 o 116.961 3.5304 132212.91  7965.16   127786.30  11178.97  136777.50  11351.89  114.927 5.0491 118.913 4.9540 -3.986046      7.073576  
1 1 1 -7  -5  18 f 240.902 6.7293 560814.38  31276.15  504575.09  48649.80  600432.12  40832.41  228.325 11.066 249.218 8.4963 -20.89323      13.95153  
1 1 1 -7  -5  19 o 59.220  2.0579 33904.53   2349.94   37341.26   3322.40   30463.99   3324.24   62.124  2.7763 56.084  3.0810 6.040253       4.147323  
1 1 1 -7  -5  20 o 39.875  2.3122 15404.77   1772.89   11402.84   2462.85   19708.80   2554.12   34.154  3.7981 45.082  2.9499 -10.92820      4.809106  
1 1 1 -7  -5  21 o 122.899 3.6452 145973.91  8642.12   136469.59  12127.60  155779.50  12318.23  118.764 5.3010 126.915 5.0358 -8.150909      7.311600  
1 1 1 -7  -5  22 o 118.465 3.5495 135633.41  8111.49   125075.80  11371.37  146570.70  11574.07  113.693 5.1927 123.107 4.8779 -9.413933      7.124508  
1 1 1 -7  -5  23 o 113.592 3.5550 124715.90  7789.12   122691.30  11213.61  126603.50  10827.49  112.603 5.1704 114.399 4.9123 -1.796272      7.131928  
1 1 1 -7  -5  24 o 147.235 4.1634 209493.30  11826.33  202332.80  16603.06  216868.00  16849.56  144.632 5.9569 149.751 5.8375 -5.118179      8.340329  
1 1 1 -7  -5  25 o 48.193  2.3827 22482.02   2210.73   22198.32   3061.90   22790.96   3195.25   47.831  3.3357 48.461  3.4364 -0.6303062     4.789153  
1 1 1 -7  -5  26 o 30.107  1.8449 8785.46    1067.55   8976.46    1288.94   8368.21    1905.08   30.409  2.2099 29.237  3.4398 1.172493       4.088481  
1 1 1 -7  -5  27 o 50.775  3.3251 25001.16   3242.58   25001.16   3242.58   0.0000     0.0000    50.775  3.3251 ?       ?      0.000000       3.325111  
1 1 1 -7  -5  28 o 43.123  3.4123 18068.86   2818.59   0.0000     0.0000    18068.86   2818.59   ?       ?      43.123  3.4123 0.000000       3.412274  
1 1 1 -7  -5  29 o 99.657  3.2000 95998.53   6150.73   93968.84   8597.68   98126.23   8802.83   98.545  4.5298 100.705 4.5379 -2.160477      6.411872  
1 1 1 -7  -5  30 o 39.151  2.3172 14852.38   1744.18   13780.35   2409.20   16033.11   2528.41   37.628  3.3503 40.618  3.2504 -2.990021      4.667931  
1 1 1 -7  -5  31 f 26.868  2.3142 7022.30    1189.11   7262.55    1639.69   6755.78    1727.02   27.240  3.1764 26.219  3.4979 1.021301       4.724963  
1 1 1 -7  -5  32 o 74.580  2.7506 53782.43   3954.94   49389.39   5510.51   58449.17   5679.57   71.406  4.0122 77.709  3.7960 -6.303444      5.523352  
1 1 1 -7  -4  1  o 220.260 5.8469 468786.31  24848.82  454435.69  35130.71  483154.50  35152.37  216.775 8.4076 223.540 8.1564 -6.764099      11.71387  
1 1 1 -7  -4  2  o 280.597 7.2729 760777.81  39377.94  732882.38  55674.09  788702.69  55703.55  275.297 10.491 285.617 10.115 -10.31992      14.57288  
1 1 1 -7  -4  3  o 236.699 6.2461 541371.81  28527.06  541371.81  28527.06  0.0000     0.0000    236.699 6.2461 ?       ?      0.000000       6.246118  
1 1 1 -7  -4  4  o 205.214 5.4995 406935.69  21775.42  406935.69  21775.42  0.0000     0.0000    205.214 5.4995 ?       ?      0.000000       5.499476  
1 1 1 -7  -4  5  o 173.472 4.7695 290794.00  15963.32  290794.00  15963.32  0.0000     0.0000    173.472 4.7695 ?       ?      0.000000       4.769546  
1 1 1 -7  -4  6  o 247.355 6.4820 591206.50  30937.27  591206.50  30937.27  0.0000     0.0000    247.355 6.4820 ?       ?      0.000000       6.481954  
1 1 1 -7  -4  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -4  8  o 46.738  3.3549 21201.69   3008.03   21201.69   3008.03   0.0000     0.0000    46.738  3.3549 ?       ?      0.000000       3.354914  
1 1 1 -7  -4  9  o 133.006 3.8904 170968.41  9982.22   165643.09  14050.75  176395.30  14184.16  130.856 5.5728 135.049 5.4497 -4.192795      7.794593  
1 1 1 -7  -4  10 o 367.809 13.300 1308011.00 94313.51  0.0000     0.0000    1308011.00 94313.51  ?       ?      367.809 13.300 0.000000       13.29957  
1 1 1 -7  -4  11 o 132.474 5.5099 169751.30  14065.45  0.0000     0.0000    169751.30  14065.45  ?       ?      132.474 5.5099 0.000000       5.509875  
1 1 1 -7  -4  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -4  13 o 60.929  3.5917 35971.51   4207.52   35971.51   4207.52   0.0000     0.0000    60.929  3.5917 ?       ?      0.000000       3.591704  
1 1 1 -7  -4  14 o 37.685  1.5740 13736.78   1143.02   13703.71   1611.89   13770.23   1621.09   37.606  2.2295 37.697  2.2368 -0.9105682E-01 3.158132  
1 1 1 -7  -4  15 o 80.139  3.9941 62166.99   6161.98   62166.99   6161.98   0.0000     0.0000    80.139  3.9941 ?       ?      0.000000       3.994109  
1 1 1 -7  -4  16 o 203.707 5.4727 400982.41  21510.05  427553.41  30339.18  374127.09  30501.07  210.291 7.4825 196.674 8.0474 13.61717       10.98858  
1 1 1 -7  -4  17 o 149.333 4.2305 215507.50  12188.12  222849.50  17151.23  208017.41  17323.26  151.804 5.8614 146.646 6.1304 5.157547       8.481594  
1 1 1 -7  -4  18 o 121.254 3.6250 142095.30  8478.93   143987.20  11903.07  140146.30  12080.95  122.008 5.0627 120.361 5.2097 1.647423       7.264487  
1 1 1 -7  -4  19 f 72.392  2.6990 50674.35   3766.78   45540.72   5256.70   56092.26   5400.28   68.559  3.9874 76.128  3.6841 -7.568497      5.428857  
1 1 1 -7  -4  20 o 165.777 4.5684 265567.91  14611.64  248711.00  20563.56  282758.00  20765.87  160.352 6.6549 171.007 6.2987 -10.65489      9.163010  
1 1 1 -7  -4  21 o 176.526 4.8191 301122.31  16413.42  291644.91  23109.22  310770.19  23316.34  173.654 6.9046 179.272 6.7467 -5.618195      9.653590  
1 1 1 -7  -4  22 o 112.871 3.5294 123137.70  7683.86   118387.40  11051.17  127583.50  10691.02  110.605 5.1882 114.845 4.8311 -4.240158      7.089208  
1 1 1 -7  -4  23 o 147.318 4.1685 209730.41  11847.66  204505.59  16638.47  215104.30  16874.25  145.409 5.9375 149.138 5.8702 -3.729202      8.349499  
1 1 1 -7  -4  24 o 186.249 5.0367 335199.31  18099.79  326208.59  25468.42  344373.81  25727.48  183.660 7.1945 188.717 7.0717 -5.056610      10.08810  
1 1 1 -7  -4  25 o 109.299 3.3810 115465.10  7128.03   116535.00  9969.65   114346.20  10195.25  109.756 4.7145 108.712 4.8685 1.044304       6.777084  
1 1 1 -7  -4  26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -4  27 o 42.237  2.2948 17276.91   1864.80   16687.42   2580.82   17920.90   2697.51   41.444  3.2505 42.956  3.2764 -1.511520      4.615284  
1 1 1 -7  -4  28 o 126.304 3.7466 154175.50  9128.56   162697.30  12806.17  145372.30  13015.86  129.704 5.1226 122.575 5.5126 7.128479       7.525268  
1 1 1 -7  -4  29 f 47.577  1.9864 21894.89   1821.06   22875.02   2241.15   19990.19   3124.22   48.613  2.3946 45.357  3.5961 3.255871       4.320386  
1 1 1 -7  -4  30 o 100.144 3.2122 96938.30   6204.38   96035.57   8675.47   97883.38   8876.61   99.625  4.5209 100.578 4.5820 -0.9530716     6.436884  
1 1 1 -7  -4  31 o 13.417  2.7611 1802.66    691.571   2082.56    955.371   1494.54    1002.38   14.398  3.4757 12.445  3.8121 1.953906       5.158700  
1 1 1 -7  -4  32 o 85.898  2.9537 71331.70   4892.58   71924.34   6833.81   70708.52   7007.76   86.207  4.1167 85.467  4.2591 0.7403870      5.923458  
1 1 1 -7  -3  1  o 171.641 4.7358 284688.91  15683.00  294457.31  22158.80  274884.50  22199.49  174.503 6.5871 168.585 6.8327 5.917725       9.490858  
1 1 1 -7  -3  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -3  3  o 99.064  3.1909 94860.31   6096.61   96725.42   8603.42   92979.08   8640.51   99.986  4.4669 98.021  4.5771 1.964462       6.395518  
1 1 1 -7  -3  4  f 131.712 3.8715 167658.50  9836.96   167658.50  9836.96   0.0000     0.0000    131.712 3.8715 ?       ?      0.000000       3.871484  
1 1 1 -7  -3  5  o 213.321 5.6891 439721.00  23416.49  439721.00  23416.49  0.0000     0.0000    213.321 5.6891 ?       ?      0.000000       5.689127  
1 1 1 -7  -3  6  f 181.691 7.0077 319235.50  24542.92  319235.50  24542.92  0.0000     0.0000    181.691 7.0077 ?       ?      0.000000       7.007749  
1 1 1 -7  -3  7  o 268.037 6.9769 694199.38  36084.47  694199.38  36084.47  0.0000     0.0000    268.037 6.9769 ?       ?      0.000000       6.976937  
1 1 1 -7  -3  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -3  9  o 297.526 7.6914 855343.88  44156.43  862454.12  62373.08  848199.88  62520.42  298.664 10.832 296.178 10.949 2.485962       15.40188  
1 1 1 -7  -3  10 o 366.423 9.3397 1297318.00 66037.40  1266451.00 93314.00  1328287.00 93468.16  361.908 13.374 370.660 13.078 -8.752350      18.70564  
1 1 1 -7  -3  11 o 198.602 5.3545 381139.91  20518.07  396563.00  28959.72  365594.31  29074.49  202.519 7.4171 194.426 7.7589 8.092712       10.73378  
1 1 1 -7  -3  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -3  13 f 175.394 6.7997 297494.81  22988.54  297494.81  22988.54  0.0000     0.0000    175.394 6.7997 ?       ?      0.000000       6.799729  
1 1 1 -7  -3  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -3  15 o 184.694 5.0149 329629.09  17870.63  324305.09  25207.33  335009.00  25338.95  183.125 7.1414 186.130 7.0621 -3.005096      10.04352  
1 1 1 -7  -3  16 o 173.490 4.7667 290853.50  15955.33  296969.00  22489.39  284655.91  22639.84  175.244 6.6573 171.559 6.8470 3.684311       9.549920  
1 1 1 -7  -3  17 o 109.530 3.4410 115956.10  7269.60   110529.50  10408.45  121124.30  10157.68  106.869 5.0575 111.900 4.7109 -5.030907      6.911674  
1 1 1 -7  -3  18 o 50.331  3.4671 24577.17   3349.43   0.0000     0.0000    24577.17   3349.43   ?       ?      50.331  3.4671 0.000000       3.467085  
1 1 1 -7  -3  19 o 85.167  2.9170 70121.91   4790.60   66537.34   6699.37   73872.88   6853.12   82.904  4.1980 87.372  4.0727 -4.467560      5.848954  
1 1 1 -7  -3  20 o 218.582 5.7851 461672.19  24399.16  447397.19  34402.99  476118.91  34609.19  215.092 8.2977 221.906 8.0895 -6.814423      11.58841  
1 1 1 -7  -3  21 o 124.071 3.6778 148772.09  8802.60   145911.41  12357.00  151719.30  12542.58  122.815 5.2218 125.241 5.1970 -2.425789      7.367269  
1 1 1 -7  -3  22 o 56.051  2.2297 30384.31   2408.79   26738.93   3059.79   36325.72   3906.29   52.535  3.0287 61.245  3.3150 -8.709835      4.490237  
1 1 1 -7  -3  23 o 138.198 3.9718 184570.91  10589.33  180711.50  14863.32  188549.20  15090.41  136.686 5.6428 139.625 5.6078 -2.939026      7.955452  
1 1 1 -7  -3  24 o 89.507  2.9971 77446.38   5173.31   78760.70   7224.55   76063.20   7411.36   90.218  4.1577 88.648  4.3423 1.570602       6.011880  
1 1 1 -7  -3  25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -3  26 o 47.328  2.3484 21681.87   2139.74   22666.38   2960.54   20605.12   3096.12   48.345  3.1888 46.061  3.5070 2.283752       4.739955  
1 1 1 -7  -3  27 o 121.067 3.7264 141665.30  8702.09   134804.59  12636.56  147853.50  12001.24  118.024 5.5597 123.639 5.0368 -5.614899      7.501935  
1 1 1 -7  -3  28 o 72.499  3.7806 50891.24   5274.94   50891.24   5274.94   0.0000     0.0000    72.499  3.7806 ?       ?      0.000000       3.780582  
1 1 1 -7  -3  29 o 76.795  2.7966 57021.75   4140.67   60738.99   5774.03   53086.26   5941.11   79.221  3.7850 74.029  4.1725 5.191620       5.633490  
1 1 1 -7  -3  30 o 85.660  3.9522 71002.77   6520.39   71002.77   6520.39   0.0000     0.0000    85.660  3.9522 ?       ?      0.000000       3.952207  
1 1 1 -7  -3  31 o 59.578  2.5375 34337.02   2912.88   36834.52   4048.37   31656.12   4194.38   61.669  3.4126 57.129  3.8237 4.539310       5.125098  
1 1 1 -7  -2  1  o 307.127 11.206 912039.88  66353.98  912039.88  66353.98  0.0000     0.0000    307.127 11.206 ?       ?      0.000000       11.20593  
1 1 1 -7  -2  2  o 176.618 4.8442 301436.91  16507.26  301650.69  23320.41  301222.31  23369.24  176.614 6.8502 176.488 6.8696 0.1263885      9.701376  
1 1 1 -7  -2  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -2  4  o 167.612 6.5757 271692.09  21243.69  0.0000     0.0000    271692.09  21243.69  ?       ?      167.612 6.5757 0.000000       6.575655  
1 1 1 -7  -2  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -2  6  o 156.150 4.3929 235626.80  13233.84  235626.80  13233.84  0.0000     0.0000    156.150 4.3929 ?       ?      0.000000       4.392859  
1 1 1 -7  -2  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -2  8  o 90.699  4.3151 79614.31   7536.70   79614.31   7536.70   0.0000     0.0000    90.699  4.3151 ?       ?      0.000000       4.315134  
1 1 1 -7  -2  9  o 176.410 6.8511 300955.69  23296.46  300955.69  23296.46  0.0000     0.0000    176.410 6.8511 ?       ?      0.000000       6.851133  
1 1 1 -7  -2  10 o 425.991 15.292 1754522.00 125597.60 1754522.00 125597.60 0.0000     0.0000    425.991 15.292 ?       ?      0.000000       15.29174  
1 1 1 -7  -2  11 o 342.021 8.7535 1130288.00 57770.31  1120282.00 81622.48  1140331.00 81776.84  340.388 12.438 343.427 12.350 -3.039429      17.52772  
1 1 1 -7  -2  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -2  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -2  14 o 326.957 11.868 1033600.00 74812.30  1033600.00 74812.30  0.0000     0.0000    326.957 11.868 ?       ?      0.000000       11.86790  
1 1 1 -7  -2  15 f 105.415 3.3125 107407.30  6735.14   110188.10  9466.36   104556.50  9584.59   106.724 4.6038 103.948 4.7874 2.776550       6.641787  
1 1 1 -7  -2  16 o 137.804 3.9765 183520.20  10571.57  186992.91  14883.53  179984.30  15018.30  139.049 5.5537 136.407 5.7137 2.641541       7.968071  
1 1 1 -7  -2  17 o 182.098 4.9506 320429.19  17393.66  314772.81  24517.66  326160.59  24679.85  180.413 7.0505 183.655 6.9711 -3.242401      9.914886  
1 1 1 -7  -2  18 o 146.118 4.1470 206328.41  11690.42  203761.09  16446.07  208950.59  16620.83  145.146 5.8793 146.986 5.8671 -1.840225      8.305949  
1 1 1 -7  -2  19 o 131.508 3.8209 167135.59  9693.68   154838.09  13620.97  179755.91  13798.61  126.507 5.5890 136.339 5.2505 -9.831627      7.668417  
1 1 1 -7  -2  20 o 53.742  3.5251 28008.75   3638.42   0.0000     0.0000    28008.75   3638.42   ?       ?      53.742  3.5251 0.000000       3.525112  
1 1 1 -7  -2  21 o 240.245 8.9539 558096.69  41470.17  0.0000     0.0000    558096.69  41470.17  ?       ?      240.245 8.9539 0.000000       8.953921  
1 1 1 -7  -2  22 o 34.510  1.7860 11530.50   1186.25   12727.62   1429.40   8881.86    2126.16   36.248  2.0503 30.098  3.7383 6.150116       4.263602  
1 1 1 -7  -2  23 o 145.601 4.3892 204892.30  12327.81  210832.20  18389.97  200044.59  16613.40  147.622 6.4663 143.809 5.9951 3.813293       8.817809  
1 1 1 -7  -2  24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -2  25 o 96.402  3.1170 89830.30   5795.38   87724.91   8093.93   92045.21   8301.82   95.213  4.4139 97.534  4.4189 -2.321045      6.245724  
1 1 1 -7  -2  26 o 73.090  2.7033 51654.57   3809.20   49176.30   5301.06   54300.36   5477.30   71.259  3.8665 74.893  3.7994 -3.634377      5.420847  
1 1 1 -7  -2  27 o 92.258  3.0525 82277.20   5431.17   83697.15   7589.42   80786.73   7775.62   93.005  4.2366 91.361  4.4201 1.643448       6.122586  
1 1 1 -7  -2  28 o 69.149  2.6511 46238.49   3533.69   44893.73   4921.29   47669.76   5077.13   68.082  3.7575 70.161  3.7608 -2.079422      5.316271  
1 1 1 -7  -2  29 o 55.363  2.4663 29655.39   2630.28   28898.65   3655.27   30468.00   3787.81   54.595  3.4850 56.062  3.5163 -1.466743      4.950720  
1 1 1 -7  -2  30 o 51.017  2.4232 25188.70   2380.57   25824.10   3302.71   24501.59   3434.44   51.607  3.3316 50.247  3.5624 1.360310       4.877549  
1 1 1 -7  -2  31 o 42.414  2.3486 17424.23   1916.29   19926.40   2654.83   14702.54   2768.84   45.325  3.0508 38.841  3.7373 6.483078       4.824409  
1 1 1 -7  -1  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -1  2  o 161.969 4.5134 253514.30  14103.88  243588.41  19927.03  263477.91  19964.82  158.695 6.5159 165.066 6.2743 -6.371643      9.045685  
1 1 1 -7  -1  3  o 112.488 4.9091 122416.20  10638.75  0.0000     0.0000    122416.20  10638.75  ?       ?      112.488 4.9091 0.000000       4.909097  
1 1 1 -7  -1  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -1  5  o 29.957  2.2079 8712.56    1268.35   8712.56    1268.35   0.0000     0.0000    29.957  2.2079 ?       ?      0.000000       2.207877  
1 1 1 -7  -1  6  o 316.763 8.1450 969518.62  49784.36  969518.62  49784.36  0.0000     0.0000    316.763 8.1450 ?       ?      0.000000       8.144960  
1 1 1 -7  -1  7  o 351.654 12.740 1195642.00 86373.61  1195642.00 86373.61  0.0000     0.0000    351.654 12.740 ?       ?      0.000000       12.73954  
1 1 1 -7  -1  8  o 140.741 4.0453 191426.09  10983.82  191426.09  10983.82  0.0000     0.0000    140.741 4.0453 ?       ?      0.000000       4.045321  
1 1 1 -7  -1  9  o 138.833 4.0213 186272.80  10770.34  181910.30  15172.29  190704.30  15291.53  137.135 5.7416 140.420 5.6504 -3.284973      8.055646  
1 1 1 -7  -1  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -1  11 o 110.981 3.4372 119045.70  7358.03   119326.80  10333.81  118756.60  10479.36  111.060 4.8296 110.791 4.9100 0.2696533      6.887181  
1 1 1 -7  -1  12 o 159.346 4.4669 245371.80  13732.44  255387.70  19351.45  235211.30  19490.50  162.512 6.1772 155.939 6.4862 6.573761       8.956989  
1 1 1 -7  -1  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  -1  14 o 191.929 7.3294 356215.00  27116.91  356215.00  27116.91  0.0000     0.0000    191.929 7.3294 ?       ?      0.000000       7.329418  
1 1 1 -7  -1  15 o 284.620 10.447 783275.88  57325.48  0.0000     0.0000    783275.88  57325.48  ?       ?      284.620 10.447 0.000000       10.44697  
1 1 1 -7  -1  16 o 118.210 3.6478 135058.00  8317.46   146709.30  11418.80  121889.30  12139.58  123.168 4.8098 112.212 5.6198 10.95614       7.397042  
1 1 1 -7  -1  17 o 134.791 3.9132 175584.70  10175.61  180863.09  14313.95  170191.80  14468.28  136.752 5.4308 132.640 5.6613 4.111832       7.844938  
1 1 1 -7  -1  18 o 152.874 4.3186 225845.59  12737.11  248432.80  17930.51  202838.00  18096.62  160.295 5.8018 144.790 6.4883 15.50491       8.703959  
1 1 1 -7  -1  19 o 121.617 3.6256 142947.20  8505.89   142197.50  11947.59  143717.70  12112.40  121.244 5.1141 121.890 5.1572 -0.6456833     7.262969  
1 1 1 -7  -1  20 f 34.661  1.8544 11634.14   1236.80   11013.84   1490.55   13005.17   2216.01   33.694  2.3045 36.562  3.1697 -2.867916      3.918907  
1 1 1 -7  -1  21 o 74.568  2.7469 53764.17   3948.91   57791.23   5518.00   49536.65   5653.67   77.274  3.7084 71.507  4.1114 5.766975       5.536784  
1 1 1 -7  -1  22 o 76.701  3.8666 56951.03   5708.89   56951.03   5708.89   0.0000     0.0000    76.701  3.8666 ?       ?      0.000000       3.866564  
1 1 1 -7  -1  23 o 108.140 4.7925 113142.20  9983.86   0.0000     0.0000    113142.20  9983.86   ?       ?      108.140 4.7925 0.000000       4.792506  
1 1 1 -7  -1  24 o 103.581 3.2529 103701.40  6498.96   101701.30  9089.54   105793.40  9295.78   102.524 4.6025 104.570 4.6144 -2.045853      6.517378  
1 1 1 -7  -1  25 o 49.812  2.3620 24012.41   2265.70   22719.57   3135.76   25424.58   3277.29   48.389  3.3768 51.205  3.3323 -2.815796      4.744117  
1 1 1 -7  -1  26 o 106.781 4.7601 110319.40  9791.45   0.0000     0.0000    110319.40  9791.45   ?       ?      106.781 4.7601 0.000000       4.760093  
1 1 1 -7  -1  27 o 47.307  2.3443 21662.75   2135.03   19728.90   2955.72   23772.68   3087.36   45.072  3.4213 49.512  3.2468 -4.439941      4.716633  
1 1 1 -7  -1  28 o 70.368  2.6725 47882.02   3625.15   47332.20   5049.43   48466.86   5207.72   69.912  3.7537 70.744  3.8260 -0.8315277     5.359892  
1 1 1 -7  -1  29 o 31.610  2.2552 9697.12    1367.67   9617.01    1905.76   9782.19    1963.90   31.397  3.1871 31.661  3.2583 -0.2639942     4.557904  
1 1 1 -7  -1  30 o 27.450  2.2820 7326.32    1198.82   6943.37    1656.66   7747.29    1736.95   26.613  3.2937 28.138  3.2565 -1.524948      4.631743  
1 1 1 -7  -1  31 o 25.204  2.2918 6184.55    1103.33   5402.82    1528.37   7035.30    1594.41   23.398  3.4888 26.809  3.1389 -3.411112      4.693017  
1 1 1 -7  0   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  0   2  f 69.561  2.6708 46791.81   3581.24   41613.96   5055.43   52007.56   5073.90   65.525  4.0143 73.301  3.5952 -7.776421      5.388916  
1 1 1 -7  0   3  o 157.000 4.4017 238198.70  13332.92  226674.41  18835.23  249772.91  18876.03  153.082 6.3852 160.717 6.0927 -7.634766      8.825576  
1 1 1 -7  0   4  o 54.627  2.4457 28872.86   2573.57   33215.84   3627.92   24473.58   3651.36   58.562  3.2202 50.201  3.7944 8.361233       4.976658  
1 1 1 -7  0   5  f 97.195  3.1468 91314.52   5898.93   81816.82   8320.80   100911.30  8364.07   91.929  4.7025 102.140 4.2496 -10.21036      6.338138  
1 1 1 -7  0   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  0   7  o 319.505 11.644 987029.88  71725.54  987029.88  71725.54  0.0000     0.0000    319.505 11.644 ?       ?      0.000000       11.64378  
1 1 1 -7  0   8  o 234.329 6.1736 530580.88  27913.36  530580.88  27913.36  0.0000     0.0000    234.329 6.1736 ?       ?      0.000000       6.173558  
1 1 1 -7  0   9  o 181.465 4.9490 318206.81  17327.59  318206.81  17327.59  0.0000     0.0000    181.465 4.9490 ?       ?      0.000000       4.949036  
1 1 1 -7  0   10 o 120.973 3.6514 141440.70  8520.83   146731.30  11980.86  136025.70  12120.92  123.168 5.0476 118.570 5.3068 4.597435       7.323932  
1 1 1 -7  0   11 o 169.428 4.6797 277398.31  15297.56  267754.50  21544.90  287203.41  21724.25  166.385 6.7188 172.339 6.5391 -5.953384      9.375673  
1 1 1 -7  0   12 o 33.007  2.2502 10569.04   1425.82   10019.93   1986.62   11152.35   2047.58   32.048  3.2549 33.836  3.1704 -1.788254      4.543784  
1 1 1 -7  0   13 o 192.044 7.3825 356650.31  27328.96  0.0000     0.0000    356650.31  27328.96  ?       ?      192.044 7.3825 0.000000       7.382479  
1 1 1 -7  0   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  0   15 o 49.669  2.4057 23877.20   2300.67   27766.15   3214.08   19790.71   3294.70   53.533  3.1225 45.111  3.8177 8.421997       4.931968  
1 1 1 -7  0   16 o 70.792  2.6819 48461.04   3659.97   47539.05   5119.51   49424.85   5234.35   70.063  3.7978 71.443  3.8076 -1.379608      5.377842  
1 1 1 -7  0   17 f 306.060 11.145 905706.69  65762.27  905706.69  65762.27  0.0000     0.0000    306.060 11.145 ?       ?      0.000000       11.14466  
1 1 1 -7  0   18 o 133.989 3.8881 173500.80  10050.28  173519.80  14127.11  173481.41  14300.96  133.941 5.4730 133.923 5.5414 0.1765442E-01  7.788522  
1 1 1 -7  0   19 o 92.383  3.0574 82500.57   5447.19   87104.08   7626.99   77707.62   7782.33   94.886  4.1724 89.595  4.5123 5.290916       6.145721  
1 1 1 -7  0   20 o 85.931  2.9317 71384.29   4857.98   70160.25   6794.96   72664.10   6948.05   85.140  4.1451 86.648  4.1644 -1.508499      5.875670  
1 1 1 -7  0   21 o 74.756  3.8248 54103.83   5503.44   54103.83   5503.44   0.0000     0.0000    74.756  3.8248 ?       ?      0.000000       3.824762  
1 1 1 -7  0   22 o 76.701  3.9769 56959.31   5870.69   0.0000     0.0000    56959.31   5870.69   ?       ?      76.701  3.9769 0.000000       3.976911  
1 1 1 -7  0   23 o 63.328  2.5398 38787.31   3099.90   36049.47   4303.68   41739.32   4468.84   60.991  3.6708 65.651  3.5378 -4.660461      5.098088  
1 1 1 -7  0   24 o 65.243  2.5775 41166.19   3241.23   41812.07   4501.57   40470.87   4670.68   65.707  3.5608 64.631  3.7583 1.076759       5.177249  
1 1 1 -7  0   25 o 167.773 4.6317 272005.19  14992.47  275433.91  21086.93  268500.31  21320.10  168.768 6.4819 166.620 6.6390 2.147141       9.278540  
1 1 1 -7  0   26 o 20.815  2.2433 4232.39    887.570   4510.76    1219.63   3919.00    1294.10   21.400  3.0362 19.853  3.5034 1.547688       4.635943  
1 1 1 -7  0   27 o 81.749  2.8618 64609.00   4511.07   65488.45   6295.07   63680.67   6467.66   82.258  3.9745 81.103  4.1431 1.154404       5.741212  
1 1 1 -7  0   28 o 79.806  2.8261 61576.57   4348.83   59593.07   6068.50   63670.57   6235.23   78.457  4.0186 81.104  3.9932 -2.647751      5.665178  
1 1 1 -7  0   29 o 33.442  2.2344 10847.06   1434.75   11844.49   1981.12   9746.92    2080.62   34.897  2.9677 31.581  3.4684 3.316080       4.564785  
1 1 1 -7  0   30 o 59.170  2.5245 33868.32   2878.13   35621.18   4004.01   31994.40   4139.97   60.640  3.4331 57.440  3.7527 3.200317       5.086111  
1 1 1 -7  1   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  1   2  o 203.110 5.4510 398635.00  21361.98  396671.41  30195.00  400602.50  30225.81  202.535 7.7340 203.538 7.7035 -1.003738      10.91597  
1 1 1 -7  1   3  o 240.774 8.9671 560557.31  41622.59  0.0000     0.0000    560557.31  41622.59  ?       ?      240.774 8.9671 0.000000       8.967052  
1 1 1 -7  1   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  1   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  1   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  1   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  1   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  1   9  f 238.163 6.2649 548085.62  28789.87  548085.62  28789.87  0.0000     0.0000    238.163 6.2649 ?       ?      0.000000       6.264886  
1 1 1 -7  1   10 o 131.505 3.8427 167130.30  9748.67   167130.30  9748.67   0.0000     0.0000    131.505 3.8427 ?       ?      0.000000       3.842726  
1 1 1 -7  1   11 o 172.271 6.7608 287007.50  22448.99  0.0000     0.0000    287007.50  22448.99  ?       ?      172.271 6.7608 0.000000       6.760808  
1 1 1 -7  1   12 o 220.719 5.8346 470740.81  24848.62  433258.00  35041.43  508653.81  35241.94  211.649 8.5909 229.377 7.9678 -17.72789      11.71710  
1 1 1 -7  1   13 o 124.121 5.2818 149030.00  12631.82  0.0000     0.0000    149030.00  12631.82  ?       ?      124.121 5.2818 0.000000       5.281850  
1 1 1 -7  1   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  1   15 o 85.027  4.1149 69972.40   6736.81   69972.40   6736.81   0.0000     0.0000    85.027  4.1149 ?       ?      0.000000       4.114908  
1 1 1 -7  1   16 o 143.930 4.1192 200196.41  11437.84  209055.20  16089.69  191146.00  16262.80  147.030 5.6771 140.568 6.0045 6.462234       8.263429  
1 1 1 -7  1   17 o 115.665 3.5100 129302.10  7831.41   128655.40  10993.44  129968.50  11158.97  115.323 4.9477 115.909 4.9969 -0.5859909     7.031952  
1 1 1 -7  1   18 o 133.436 3.8797 172071.70  9987.02   173812.09  14031.98  170284.91  14217.40  134.055 5.4313 132.680 5.5609 1.374817       7.773233  
1 1 1 -7  1   19 o 59.226  2.5044 33930.73   2858.00   35487.25   3988.69   32288.44   4097.13   60.526  3.4264 57.708  3.6958 2.818089       5.039720  
1 1 1 -7  1   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  1   21 f 70.829  2.6595 48510.91   3631.44   43869.54   5062.09   53432.16   5212.47   67.290  3.9123 74.298  3.6439 -7.008720      5.346351  
1 1 1 -7  1   22 o 133.674 3.8704 172687.30  9980.97   167279.30  14012.24  178257.20  14220.52  131.504 5.5298 135.761 5.4349 -4.257675      7.753488  
1 1 1 -7  1   23 o 57.199  2.4551 31649.63   2705.66   31027.53   3751.44   32324.04   3906.00   56.581  3.4496 57.751  3.5189 -1.170162      4.927742  
1 1 1 -7  1   24 o 69.410  2.6435 46587.60   3537.04   47509.54   4917.08   45599.00   5091.75   70.049  3.6473 68.611  3.8583 1.438354       5.309386  
1 1 1 -7  1   25 o 63.318  2.5518 38775.19   3113.90   38993.91   4325.93   38540.00   4485.87   63.449  3.5445 63.068  3.6993 0.3804207      5.123313  
1 1 1 -7  1   26 o 21.900  2.2085 4678.38    921.315   5060.63    1275.19   4260.94    1332.58   22.699  2.9810 20.729  3.4499 1.969265       4.559439  
1 1 1 -7  1   27 o 45.225  2.3293 19801.63   2027.56   21244.07   2812.49   18240.77   2925.67   46.800  3.1298 43.320  3.5276 3.480644       4.715890  
1 1 1 -7  1   28 o 47.551  2.3618 21887.48   2162.09   24345.31   2998.25   19224.72   3120.75   50.115  3.1133 44.469  3.6664 5.646252       4.809895  
1 1 1 -7  1   29 o 41.911  2.2966 17011.93   1851.75   16920.68   2561.14   17111.89   2680.49   41.738  3.2018 41.965  3.3349 -0.2261772     4.623136  
1 1 1 -7  1   30 o 17.976  2.3788 3174.57    805.538   3654.00    1148.25   2709.94    1130.37   19.194  3.2111 16.430  3.6567 2.764166       4.866449  
1 1 1 -7  2   1  o 134.937 5.5573 176114.59  14450.87  176114.59  14450.87  0.0000     0.0000    134.937 5.5573 ?       ?      0.000000       5.557312  
1 1 1 -7  2   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  2   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  2   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  2   5  o 181.186 4.9465 317228.91  17292.17  331015.19  24441.92  303413.41  24467.75  185.023 6.8522 177.118 7.1680 7.905563       9.916321  
1 1 1 -7  2   6  o 96.781  3.1402 90538.38   5861.42   82656.58   8273.83   98479.43   8304.87   92.404  4.6514 100.898 4.2717 -8.494652      6.315331  
1 1 1 -7  2   7  o 55.349  2.4685 29640.08   2631.91   29640.08   2631.91   0.0000     0.0000    55.349  2.4685 ?       ?      0.000000       2.468465  
1 1 1 -7  2   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  2   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  2   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  2   11 f 202.677 5.4292 396934.31  21231.31  396934.31  21231.31  0.0000     0.0000    202.677 5.4292 ?       ?      0.000000       5.429186  
1 1 1 -7  2   12 o 114.295 3.5067 126259.90  7731.18   128198.20  10845.41  124257.40  11023.85  115.120 4.8894 113.326 5.0497 1.793480       7.028924  
1 1 1 -7  2   13 o 161.805 4.5161 252999.50  14098.14  253206.20  19838.63  252788.70  20038.45  161.809 6.3610 161.672 6.4308 0.1364288      9.045329  
1 1 1 -7  2   14 o 153.846 6.1808 228915.20  18326.30  0.0000     0.0000    228915.20  18326.30  ?       ?      153.846 6.1808 0.000000       6.180771  
1 1 1 -7  2   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  2   16 o 71.564  2.7056 49523.82   3732.51   52126.90   5194.75   46745.66   5366.59   73.381  3.6773 69.462  4.0177 3.919762       5.446560  
1 1 1 -7  2   17 o 47.089  2.3637 21465.01   2142.61   21040.12   2971.36   21925.26   3092.50   46.561  3.3264 47.530  3.3913 -0.9696045     4.750402  
1 1 1 -7  2   18 o 240.803 8.9290 560687.31  41451.74  560687.31  41451.74  0.0000     0.0000    240.803 8.9290 ?       ?      0.000000       8.929018  
1 1 1 -7  2   19 o 109.007 4.8276 114964.50  10137.60  0.0000     0.0000    114964.50  10137.60  ?       ?      109.007 4.8276 0.000000       4.827559  
1 1 1 -7  2   20 o 91.886  3.0326 81614.50   5374.04   77362.62   7509.17   86078.61   7694.29   89.402  4.3624 94.321  4.2348 -4.919022      6.079841  
1 1 1 -7  2   21 o 44.038  2.3021 18777.20   1951.02   18278.73   2703.15   19319.23   2818.79   43.387  3.2497 44.608  3.2953 -1.221188      4.628167  
1 1 1 -7  2   22 o 42.083  2.2744 17150.61   1841.60   16416.61   2544.26   17958.36   2669.04   41.106  3.2310 43.004  3.2376 -1.897797      4.573944  
1 1 1 -7  2   23 f 144.381 4.1234 201453.09  11485.44  210636.09  16120.06  191985.00  16368.51  147.587 5.6663 140.876 6.0304 6.710770       8.274837  
1 1 1 -7  2   24 o 63.815  2.5564 39386.09   3144.20   39430.89   4360.26   39337.57   4538.22   63.804  3.5527 63.719  3.7039 0.8438110E-01  5.132289  
1 1 1 -7  2   25 o 34.605  2.2262 11611.12   1479.85   12352.30   2043.50   10793.79   2145.91   35.641  2.9967 33.262  3.3879 2.378735       4.523062  
1 1 1 -7  2   26 o 109.835 3.4038 116599.30  7211.20   122382.40  10091.23  110564.40  10308.59  112.483 4.6555 106.889 5.0078 5.594635       6.837523  
1 1 1 -7  2   27 o 106.358 3.3303 109336.40  6831.95   110584.70  9556.80   108031.70  9770.42   106.915 4.6396 105.664 4.8006 1.250900       6.676152  
1 1 1 -7  2   28 o 41.881  2.3038 16988.23   1856.15   17078.43   2555.38   16887.49   2700.61   41.935  3.1790 41.683  3.3840 0.2525597      4.642989  
1 1 1 -7  2   29 o 65.183  2.6058 41092.46   3273.64   42945.14   4543.55   39092.44   4720.77   66.595  3.5456 63.510  3.8673 3.085022       5.246629  
1 1 1 -7  2   30 o 23.289  2.2762 5287.12    1010.66   4772.19    1378.29   5886.01    1486.41   21.980  3.3530 24.479  3.2225 -2.498793      4.650485  
1 1 1 -7  3   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  3   2  o 186.173 7.1736 335178.50  25743.49  0.0000     0.0000    335178.50  25743.49  ?       ?      186.173 7.1736 0.000000       7.173565  
1 1 1 -7  3   3  o 82.472  2.8915 65756.87   4598.11   67082.28   6496.08   64426.03   6509.36   83.251  4.0526 81.578  4.1454 1.673538       5.797242  
1 1 1 -7  3   4  o 98.706  3.1875 94176.00   6068.12   103110.90  8581.25   85239.54   8581.98   103.246 4.3133 93.835  4.7513 9.411186       6.417057  
1 1 1 -7  3   5  o 82.704  4.0945 66209.44   6519.34   66209.44   6519.34   0.0000     0.0000    82.704  4.0945 ?       ?      0.000000       4.094471  
1 1 1 -7  3   6  o 118.179 3.5684 134981.70  8134.81   124472.00  11499.19  145510.20  11509.52  113.414 5.2645 122.661 4.8684 -9.246063      7.170497  
1 1 1 -7  3   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  3   8  o 179.027 4.8942 309712.69  16905.31  309712.69  16905.31  0.0000     0.0000    179.027 4.8942 ?       ?      0.000000       4.894223  
1 1 1 -7  3   9  o 219.373 5.8222 465021.50  24644.19  465021.50  24644.19  0.0000     0.0000    219.373 5.8222 ?       ?      0.000000       5.822173  
1 1 1 -7  3   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  3   11 o 165.611 4.5823 265040.91  14641.48  265040.91  14641.48  0.0000     0.0000    165.611 4.5823 ?       ?      0.000000       4.582290  
1 1 1 -7  3   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  3   13 o 115.558 4.9574 129180.30  11037.61  129180.30  11037.61  0.0000     0.0000    115.558 4.9574 ?       ?      0.000000       4.957440  
1 1 1 -7  3   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  3   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  3   16 o 178.750 6.8913 308984.69  23744.57  308984.69  23744.57  0.0000     0.0000    178.750 6.8913 ?       ?      0.000000       6.891325  
1 1 1 -7  3   17 o 244.674 9.0628 578857.62  42749.38  578857.62  42749.38  0.0000     0.0000    244.674 9.0628 ?       ?      0.000000       9.062812  
1 1 1 -7  3   18 o 31.124  3.2551 9455.94    1927.61   0.0000     0.0000    9455.94    1927.61   ?       ?      31.124  3.2551 0.000000       3.255074  
1 1 1 -7  3   19 o 95.042  3.1032 87315.66   5688.12   85794.80   7936.64   88921.86   8156.28   94.159  4.3766 95.861  4.4176 -1.702354      6.218501  
1 1 1 -7  3   20 o 89.410  2.9917 77277.88   5158.39   73247.38   7190.96   81550.53   7403.83   86.990  4.2937 91.804  4.1871 -4.814461      5.997289  
1 1 1 -7  3   21 o 61.933  2.5434 37100.38   3035.60   38993.66   4207.33   35044.67   4384.09   63.454  3.4463 60.124  3.7951 3.329819       5.126379  
1 1 1 -7  3   22 o 103.199 3.2599 102938.90  6488.86   104447.30  9054.34   101346.00  9304.03   103.905 4.5230 102.339 4.7203 1.566132       6.537529  
1 1 1 -7  3   23 f 50.587  2.3781 24764.64   2316.78   24933.20   3194.63   24577.64   3364.84   50.709  3.2798 50.331  3.4833 0.3780632      4.784373  
1 1 1 -7  3   24 o 37.918  2.2502 13931.77   1640.33   14388.87   2257.32   13420.33   2387.74   38.481  3.0628 37.128  3.3666 1.352444       4.551354  
1 1 1 -7  3   25 o 11.633  2.5129 1357.48    548.025   1425.70    737.420   1273.31    819.038   11.939  3.1523 11.438  3.4339 0.5011005      4.661433  
1 1 1 -7  3   26 o 35.844  2.2424 12454.66   1544.44   12111.98   2128.27   12835.87   2244.73   35.276  3.1574 36.316  3.2344 -1.040283      4.520072  
1 1 1 -7  3   27 o 69.545  2.6620 46769.43   3568.55   45279.50   4953.03   48377.66   5145.89   68.374  3.7655 70.681  3.7837 -2.306389      5.338128  
1 1 1 -7  3   28 o 43.965  2.3298 18717.22   1971.09   20777.58   2718.69   16434.06   2861.91   46.286  3.0586 41.093  3.6440 5.192818       4.757459  
1 1 1 -7  3   29 o 28.401  2.2515 7837.65    1224.81   7193.53    1672.14   8583.30    1799.11   27.099  3.2606 29.643  3.1930 -2.544123      4.563622  
1 1 1 -7  4   1  o 139.907 4.0336 189165.41  10886.96  183158.59  15392.02  195179.30  15400.96  137.603 5.8052 142.062 5.6247 -4.458740      8.083158  
1 1 1 -7  4   2  o 59.686  2.5251 34460.83   2904.07   38741.31   4102.16   30160.22   4111.79   63.252  3.3704 55.756  3.8422 7.495987       5.110960  
1 1 1 -7  4   3  o 57.107  2.4833 31550.51   2732.24   25924.02   3855.23   37228.27   3872.76   51.668  3.8923 62.007  3.2454 -10.33916      5.067755  
1 1 1 -7  4   4  o 125.454 3.7269 152108.80  9019.39   157208.80  12758.37  147013.59  12752.33  127.491 5.1927 123.273 5.3695 4.217941       7.469690  
1 1 1 -7  4   5  f 131.577 3.8542 167314.41  9783.07   153802.09  13832.63  180837.30  13838.06  126.078 5.6959 136.749 5.2496 -10.67130      7.746061  
1 1 1 -7  4   6  o 245.571 9.1240 583112.19  43195.18  583112.19  43195.18  0.0000     0.0000    245.571 9.1240 ?       ?      0.000000       9.123988  
1 1 1 -7  4   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  4   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  4   9  o 185.228 5.0320 331537.19  17983.36  331537.19  17983.36  0.0000     0.0000    185.228 5.0320 ?       ?      0.000000       5.031964  
1 1 1 -7  4   10 o 187.075 5.0754 338181.31  18319.39  338181.31  18319.39  0.0000     0.0000    187.075 5.0754 ?       ?      0.000000       5.075368  
1 1 1 -7  4   11 o 101.201 3.2211 98993.86   6287.35   98993.86   6287.35   0.0000     0.0000    101.201 3.2211 ?       ?      0.000000       3.221122  
1 1 1 -7  4   12 o 203.663 5.4491 400808.59  21412.97  400808.59  21412.97  0.0000     0.0000    203.663 5.4491 ?       ?      0.000000       5.449094  
1 1 1 -7  4   13 o 127.577 3.7496 157295.80  9228.22   157295.80  9228.22   0.0000     0.0000    127.577 3.7496 ?       ?      0.000000       3.749632  
1 1 1 -7  4   14 o 149.981 4.2318 217380.30  12244.95  217380.30  12244.95  0.0000     0.0000    149.981 4.2318 ?       ?      0.000000       4.231792  
1 1 1 -7  4   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  4   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  4   17 o 51.732  2.4171 25897.98   2408.10   27901.49   3329.67   23700.77   3486.91   53.657  3.2282 49.406  3.6810 4.251404       4.895984  
1 1 1 -7  4   18 o 36.640  2.2448 13011.69   1580.80   12344.91   2174.56   13758.94   2302.05   35.612  3.1958 37.612  3.1996 -1.999542      4.522225  
1 1 1 -7  4   19 o 68.582  2.6517 45485.55   3505.44   47320.81   4861.29   43497.56   5059.52   69.911  3.6129 67.002  3.9274 2.909256       5.336373  
1 1 1 -7  4   20 o 21.592  2.2124 4548.94    909.505   5254.90    1248.65   3751.09    1327.43   23.153  2.8528 19.389  3.6796 3.764029       4.655942  
1 1 1 -7  4   21 o 103.075 3.2679 102693.80  6496.77   106438.10  9062.90   98735.80   9318.06   104.894 4.4842 101.007 4.7906 3.887802       6.561843  
1 1 1 -7  4   22 o 71.529  2.6915 49474.57   3711.41   51246.76   5135.35   47536.77   5369.95   72.758  3.6666 70.051  3.9859 2.707512       5.415802  
1 1 1 -7  4   23 o 99.907  3.1948 96480.05   6156.26   96057.17   8576.22   96929.60   8842.42   99.639  4.4683 100.086 4.5870 -0.4469986     6.403594  
1 1 1 -7  4   24 o 39.746  2.2715 15304.24   1736.30   16061.53   2387.81   14454.56   2529.28   40.669  3.0627 38.538  3.4344 2.131584       4.601675  
1 1 1 -7  4   25 o 87.713  2.9620 74374.34   5010.27   69390.05   6973.13   79693.67   7203.67   84.663  4.2787 90.754  4.1209 -6.090576      5.940489  
1 1 1 -7  4   26 o 31.123  2.2264 9401.32    1329.34   10916.33   1829.63   7707.28    1934.71   33.502  2.8551 28.014  3.6638 5.487677       4.644906  
1 1 1 -7  4   27 o 72.516  2.7138 50847.53   3793.79   49784.08   5262.61   51998.16   5474.09   71.702  3.8142 73.280  3.8819 -1.577942      5.442214  
1 1 1 -7  4   28 o 6.9070  2.4785 386.005    420.275   227.261    550.846   607.133    650.134   6.9021  2.7502 8.6267  3.0841 -1.724602      4.132241  
1 1 1 -7  4   29 o 48.509  2.4071 22777.92   2247.99   23671.30   3094.94   21780.24   3270.62   49.405  3.2621 47.356  3.6033 2.048187       4.860506  
1 1 1 -7  5   1  o 191.904 7.3503 356127.81  27190.32  356127.81  27190.32  0.0000     0.0000    191.904 7.3503 ?       ?      0.000000       7.350272  
1 1 1 -7  5   2  f 70.058  2.6859 47463.11   3627.15   43641.23   5128.28   51288.84   5130.86   67.110  3.9747 72.788  3.6618 -5.678329      5.404343  
1 1 1 -7  5   3  o 69.816  2.6778 47135.73   3603.82   43582.90   5091.87   50701.72   5101.29   67.067  3.9488 72.370  3.6619 -5.302933      5.385421  
1 1 1 -7  5   4  o 23.038  2.1610 5170.12    950.234   7277.96    1342.06   3051.10    1345.62   27.333  2.5727 17.427  4.0720 9.906176       4.816615  
1 1 1 -7  5   5  o 183.642 7.0912 326129.09  25101.67  326129.09  25101.67  0.0000     0.0000    183.642 7.0912 ?       ?      0.000000       7.091177  
1 1 1 -7  5   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  5   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  5   8  f 186.842 5.0807 337341.59  18315.85  337341.59  18315.85  0.0000     0.0000    186.842 5.0807 ?       ?      0.000000       5.080729  
1 1 1 -7  5   9  o 153.300 4.3179 227107.00  12770.56  227107.00  12770.56  0.0000     0.0000    153.300 4.3179 ?       ?      0.000000       4.317874  
1 1 1 -7  5   10 o 128.180 3.7736 158788.59  9331.10   158788.59  9331.10   0.0000     0.0000    128.180 3.7736 ?       ?      0.000000       3.773587  
1 1 1 -7  5   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  5   12 o 98.798  3.1706 94350.19   6041.66   94350.19   6041.66   0.0000     0.0000    98.798  3.1706 ?       ?      0.000000       3.170599  
1 1 1 -7  5   13 o 48.193  2.3416 22479.46   2172.81   22479.46   2172.81   0.0000     0.0000    48.193  2.3416 ?       ?      0.000000       2.341604  
1 1 1 -7  5   14 o 53.864  2.4066 28071.29   2497.12   28071.29   2497.12   0.0000     0.0000    53.864  2.4066 ?       ?      0.000000       2.406630  
1 1 1 -7  5   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  5   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  5   17 o 174.402 6.7439 294137.69  22670.98  294137.69  22670.98  0.0000     0.0000    174.402 6.7439 ?       ?      0.000000       6.743865  
1 1 1 -7  5   18 o 132.309 3.8382 169177.91  9796.85   169177.91  9796.85   0.0000     0.0000    132.309 3.8382 ?       ?      0.000000       3.838194  
1 1 1 -7  5   19 o 192.897 7.3383 359814.41  27287.27  359814.41  27287.27  0.0000     0.0000    192.897 7.3383 ?       ?      0.000000       7.338338  
1 1 1 -7  5   20 o 124.182 5.1736 149164.91  12380.24  149164.91  12380.24  0.0000     0.0000    124.182 5.1736 ?       ?      0.000000       5.173622  
1 1 1 -7  5   21 o 61.394  2.5221 36457.30   2983.95   34266.00   4118.51   38878.61   4329.27   59.461  3.6034 63.354  3.5527 -3.892460      5.060259  
1 1 1 -7  5   22 o 45.229  2.3254 19805.48   2024.32   21618.00   2780.98   17762.71   2952.33   47.217  3.0664 42.738  3.6108 4.478912       4.737167  
1 1 1 -7  5   23 o 43.837  2.3056 18607.44   1945.03   18812.64   2673.06   18376.55   2835.50   44.026  3.1651 43.492  3.4030 0.5338974      4.647368  
1 1 1 -7  5   24 o 53.001  2.4188 27180.93   2469.20   27102.43   3407.12   27267.78   3583.50   52.873  3.3541 53.024  3.5194 -0.1509666     4.861694  
1 1 1 -7  5   25 o 51.932  3.3412 26149.34   3333.18   26149.34   3333.18   0.0000     0.0000    51.932  3.3412 ?       ?      0.000000       3.341228  
1 1 1 -7  5   26 o 93.658  4.3134 84880.54   7780.75   84880.54   7780.75   0.0000     0.0000    93.658  4.3134 ?       ?      0.000000       4.313359  
1 1 1 -7  5   27 o 112.668 4.8469 122802.50  10521.54  122802.50  10521.54  0.0000     0.0000    112.668 4.8469 ?       ?      0.000000       4.846902  
1 1 1 -7  5   28 f 29.236  2.1966 8300.17    1231.15   8300.17    1231.15   0.0000     0.0000    29.236  2.1966 ?       ?      0.000000       2.196577  
1 1 1 -7  6   1  o 38.811  2.2614 14594.61   1687.66   13265.97   2387.80   15920.81   2385.62   36.910  3.3876 40.489  3.0739 -3.578430      4.574342  
1 1 1 -7  6   2  o 136.279 3.9573 179483.30  10403.82  191440.41  14707.19  167506.50  14719.26  140.700 5.4227 131.581 5.8068 9.119080       7.945097  
1 1 1 -7  6   3  o 72.986  2.7343 51510.03   3847.18   55367.79   5444.26   47662.26   5437.21   75.631  3.7390 70.141  4.0310 5.489868       5.498082  
1 1 1 -7  6   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  6   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  6   6  o 108.200 3.3784 113155.90  7050.85   103143.00  9979.46   123136.50  9963.37   103.230 5.0208 112.833 4.5819 -9.602669      6.797236  
1 1 1 -7  6   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  6   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  6   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  6   10 f 115.450 3.5121 128821.10  7821.45   128821.10  7821.45   0.0000     0.0000    115.450 3.5121 ?       ?      0.000000       3.512127  
1 1 1 -7  6   11 o 144.248 4.1158 201081.70  11453.92  201081.70  11453.92  0.0000     0.0000    144.248 4.1158 ?       ?      0.000000       4.115846  
1 1 1 -7  6   12 o 179.569 4.8995 311592.59  16974.77  311592.59  16974.77  0.0000     0.0000    179.569 4.8995 ?       ?      0.000000       4.899458  
1 1 1 -7  6   13 o 119.026 3.5780 136923.59  8215.31   136923.59  8215.31   0.0000     0.0000    119.026 3.5780 ?       ?      0.000000       3.578032  
1 1 1 -7  6   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  6   15 o 120.903 3.6072 141274.30  8413.06   141274.30  8413.06   0.0000     0.0000    120.903 3.6072 ?       ?      0.000000       3.607214  
1 1 1 -7  6   16 o 143.243 5.7892 198451.70  15981.74  198451.70  15981.74  0.0000     0.0000    143.243 5.7892 ?       ?      0.000000       5.789176  
1 1 1 -7  6   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  6   18 o 48.809  2.3267 23055.81   2186.87   23055.81   2186.87   0.0000     0.0000    48.809  2.3267 ?       ?      0.000000       2.326743  
1 1 1 -7  6   19 o 29.650  3.1542 8584.82    1778.44   8584.82    1778.44   0.0000     0.0000    29.650  3.1542 ?       ?      0.000000       3.154250  
1 1 1 -7  6   20 o 28.680  2.1477 7987.06    1180.90   7987.06    1180.90   0.0000     0.0000    28.680  2.1477 ?       ?      0.000000       2.147683  
1 1 1 -7  6   21 o 58.715  2.4577 33347.26   2780.68   33347.26   2780.68   0.0000     0.0000    58.715  2.4577 ?       ?      0.000000       2.457718  
1 1 1 -7  6   22 o 111.496 3.3965 120148.70  7304.84   120148.70  7304.84   0.0000     0.0000    111.496 3.3965 ?       ?      0.000000       3.396483  
1 1 1 -7  6   23 f 28.468  2.1598 7870.66    1178.56   7870.66    1178.56   0.0000     0.0000    28.468  2.1598 ?       ?      0.000000       2.159808  
1 1 1 -7  6   24 o 39.060  2.2311 14780.52   1675.98   14780.52   1675.98   0.0000     0.0000    39.060  2.2311 ?       ?      0.000000       2.231060  
1 1 1 -7  6   25 o 60.939  2.5009 35918.66   2936.96   35918.66   2936.96   0.0000     0.0000    60.939  2.5009 ?       ?      0.000000       2.500910  
1 1 1 -7  6   26 o 67.645  2.6065 44249.96   3398.65   44249.96   3398.65   0.0000     0.0000    67.645  2.6065 ?       ?      0.000000       2.606489  
1 1 1 -7  6   27 o 38.662  2.2592 14482.61   1679.44   14482.61   1679.44   0.0000     0.0000    38.662  2.2592 ?       ?      0.000000       2.259161  
1 1 1 -7  6   28 o 48.037  2.3456 22334.61   2169.41   22334.61   2169.41   0.0000     0.0000    48.037  2.3456 ?       ?      0.000000       2.345604  
1 1 1 -7  7   1  o 195.044 7.4701 367876.41  28085.88  367876.41  28085.88  0.0000     0.0000    195.044 7.4701 ?       ?      0.000000       7.470147  
1 1 1 -7  7   2  o 61.785  3.6245 36987.49   4305.79   0.0000     0.0000    36987.49   4305.79   ?       ?      61.785  3.6245 0.000000       3.624542  
1 1 1 -7  7   3  o 150.283 4.2616 218255.80  12355.91  227176.30  17472.24  209332.00  17475.54  153.270 5.9139 147.108 6.1649 6.162308       8.542882  
1 1 1 -7  7   4  o 23.183  2.1781 5235.38    963.722   3715.34    1364.23   6749.57    1361.60   19.280  3.7991 26.298  2.7202 -7.018221      4.672540  
1 1 1 -7  7   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  7   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  7   7  o 215.570 5.7437 449038.41  23890.42  428959.50  33811.93  469056.19  33760.45  210.605 8.3297 220.257 7.9499 -9.651978      11.51454  
1 1 1 -7  7   8  o 165.957 4.6161 266150.69  14780.12  266150.69  14780.12  0.0000     0.0000    165.957 4.6161 ?       ?      0.000000       4.616090  
1 1 1 -7  7   9  o 209.739 5.6061 425077.19  22687.28  425077.19  22687.28  0.0000     0.0000    209.739 5.6061 ?       ?      0.000000       5.606133  
1 1 1 -7  7   10 o 109.832 3.4039 116593.20  7211.16   116593.20  7211.16   0.0000     0.0000    109.832 3.4039 ?       ?      0.000000       3.403859  
1 1 1 -7  7   11 o 274.758 10.105 729941.50  53525.63  729941.50  53525.63  0.0000     0.0000    274.758 10.105 ?       ?      0.000000       10.10466  
1 1 1 -7  7   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  7   13 o 106.157 3.3157 108923.90  6789.19   108923.90  6789.19   0.0000     0.0000    106.157 3.3157 ?       ?      0.000000       3.315668  
1 1 1 -7  7   14 o 58.535  2.4862 33144.35   2804.05   33144.35   2804.05   0.0000     0.0000    58.535  2.4862 ?       ?      0.000000       2.486182  
1 1 1 -7  7   15 o 145.362 4.1306 204197.09  11583.96  204197.09  11583.96  0.0000     0.0000    145.362 4.1306 ?       ?      0.000000       4.130649  
1 1 1 -7  7   16 o 206.095 5.5069 410435.00  21898.63  410435.00  21898.63  0.0000     0.0000    206.095 5.5069 ?       ?      0.000000       5.506925  
1 1 1 -7  7   17 o 78.823  3.9844 60147.01   6045.58   60147.01   6045.58   0.0000     0.0000    78.823  3.9844 ?       ?      0.000000       3.984432  
1 1 1 -7  7   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  7   19 o 83.464  2.8662 67345.86   4613.12   67345.86   4613.12   0.0000     0.0000    83.464  2.8662 ?       ?      0.000000       2.866226  
1 1 1 -7  7   20 o 40.659  2.2351 16011.54   1748.29   16011.54   1748.29   0.0000     0.0000    40.659  2.2351 ?       ?      0.000000       2.235100  
1 1 1 -7  7   21 o 42.935  2.2510 17848.63   1859.90   17848.63   1859.90   0.0000     0.0000    42.935  2.2510 ?       ?      0.000000       2.250985  
1 1 1 -7  7   22 o 53.206  2.3817 27389.49   2441.07   27389.49   2441.07   0.0000     0.0000    53.206  2.3817 ?       ?      0.000000       2.381749  
1 1 1 -7  7   23 o 59.513  2.4765 34258.69   2840.02   34258.69   2840.02   0.0000     0.0000    59.513  2.4765 ?       ?      0.000000       2.476468  
1 1 1 -7  7   24 o 61.014  2.4996 36006.83   2939.11   36006.83   2939.11   0.0000     0.0000    61.014  2.4996 ?       ?      0.000000       2.499647  
1 1 1 -7  7   25 o 49.615  2.3495 23822.91   2244.86   23822.91   2244.86   0.0000     0.0000    49.615  2.3495 ?       ?      0.000000       2.349543  
1 1 1 -7  7   26 o 60.065  2.4916 34896.77   2883.96   34896.77   2883.96   0.0000     0.0000    60.065  2.4916 ?       ?      0.000000       2.491632  
1 1 1 -7  7   27 o 32.016  2.2286 9945.87    1369.35   9945.87    1369.35   0.0000     0.0000    32.016  2.2286 ?       ?      0.000000       2.228599  
1 1 1 -7  8   1  o 184.442 7.1169 328975.59  25302.38  0.0000     0.0000    328975.59  25302.38  ?       ?      184.442 7.1169 0.000000       7.116860  
1 1 1 -7  8   2  o 104.719 3.3176 105995.20  6700.86   95349.34   9497.76   116546.10  9455.26   99.246  4.9712 109.771 4.4696 -10.52500      6.685039  
1 1 1 -7  8   3  o 156.956 4.4087 238067.59  13350.22  250442.70  18872.19  225671.91  18887.95  160.933 6.0832 152.741 6.4175 8.191605       8.842499  
1 1 1 -7  8   4  o 171.507 4.7333 284246.69  15662.49  279872.50  22154.89  288617.00  22145.31  170.113 6.7572 172.759 6.6500 -2.645416      9.480654  
1 1 1 -7  8   5  o 58.892  2.5177 33550.96   2856.85   36633.68   4053.42   30508.17   4027.09   61.499  3.4265 56.085  3.7394 5.414127       5.071874  
1 1 1 -7  8   6  o 176.805 4.8486 302076.41  16539.77  320790.31  23402.82  283400.81  23378.75  182.146 6.6642 171.170 7.0877 10.97586       9.728679  
1 1 1 -7  8   7  o 240.561 8.9641 559568.12  41571.95  559568.12  41571.95  0.0000     0.0000    240.561 8.9641 ?       ?      0.000000       8.964080  
1 1 1 -7  8   8  o 99.794  3.2282 96263.62   6213.29   96263.62   6213.29   0.0000     0.0000    99.794  3.2282 ?       ?      0.000000       3.228195  
1 1 1 -7  8   9  o 120.771 3.6390 140968.41  8477.70   140968.41  8477.70   0.0000     0.0000    120.771 3.6390 ?       ?      0.000000       3.638982  
1 1 1 -7  8   10 o 192.038 5.1949 356361.31  19248.21  356361.31  19248.21  0.0000     0.0000    192.038 5.1949 ?       ?      0.000000       5.194851  
1 1 1 -7  8   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  8   12 o 292.698 7.5622 827805.50  42710.31  827805.50  42710.31  0.0000     0.0000    292.698 7.5622 ?       ?      0.000000       7.562189  
1 1 1 -7  8   13 o 117.061 3.5409 132439.80  7995.58   132439.80  7995.58   0.0000     0.0000    117.061 3.5409 ?       ?      0.000000       3.540863  
1 1 1 -7  8   14 o 74.748  2.7384 54022.76   3946.31   54022.76   3946.31   0.0000     0.0000    74.748  2.7384 ?       ?      0.000000       2.738416  
1 1 1 -7  8   15 f 173.415 4.7574 290601.19  15917.49  290601.19  15917.49  0.0000     0.0000    173.415 4.7574 ?       ?      0.000000       4.757403  
1 1 1 -7  8   16 o 103.549 3.2573 103638.90  6505.60   103638.90  6505.60   0.0000     0.0000    103.549 3.2573 ?       ?      0.000000       3.257253  
1 1 1 -7  8   17 o 107.164 3.3206 110998.00  6863.92   110998.00  6863.92   0.0000     0.0000    107.164 3.3206 ?       ?      0.000000       3.320610  
1 1 1 -7  8   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  8   19 o 109.379 4.7343 115738.30  9976.77   115738.30  9976.77   0.0000     0.0000    109.379 4.7343 ?       ?      0.000000       4.734322  
1 1 1 -7  8   20 o 51.420  2.3550 25584.64   2332.43   25584.64   2332.43   0.0000     0.0000    51.420  2.3550 ?       ?      0.000000       2.355045  
1 1 1 -7  8   21 o 115.122 3.4767 128088.40  7720.69   128088.40  7720.69   0.0000     0.0000    115.122 3.4767 ?       ?      0.000000       3.476702  
1 1 1 -7  8   22 o 50.180  2.3494 24367.95   2270.48   24367.95   2270.48   0.0000     0.0000    50.180  2.3494 ?       ?      0.000000       2.349418  
1 1 1 -7  8   23 o 24.022  2.1691 5617.43    995.450   5617.43    995.450   0.0000     0.0000    24.022  2.1691 ?       ?      0.000000       2.169120  
1 1 1 -7  8   24 f 47.118  2.3309 21489.89   2114.37   21489.89   2114.37   0.0000     0.0000    47.118  2.3309 ?       ?      0.000000       2.330851  
1 1 1 -7  8   25 o 31.981  2.2055 9923.14    1353.81   9923.14    1353.81   0.0000     0.0000    31.981  2.2055 ?       ?      0.000000       2.205468  
1 1 1 -7  8   26 o 43.684  2.3058 18477.67   1938.35   18477.67   1938.35   0.0000     0.0000    43.684  2.3058 ?       ?      0.000000       2.305815  
1 1 1 -7  9   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  9   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  9   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  9   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  9   5  o 92.547  3.0775 82794.43   5492.76   93036.88   7776.98   72599.50   7758.91   98.072  4.1153 86.584  4.6573 11.48775       6.214983  
1 1 1 -7  9   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  9   7  o 63.072  2.5775 38476.27   3132.84   34628.40   4449.03   42260.74   4412.23   59.759  3.8760 66.065  3.4704 -6.305622      5.202594  
1 1 1 -7  9   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  9   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  9   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  9   11 o 70.891  2.6937 48596.80   3681.06   48596.80   3681.06   0.0000     0.0000    70.891  2.6937 ?       ?      0.000000       2.693661  
1 1 1 -7  9   12 o 97.936  3.1660 92712.99   5980.23   92712.99   5980.23   0.0000     0.0000    97.936  3.1660 ?       ?      0.000000       3.166035  
1 1 1 -7  9   13 o 170.763 4.7066 281785.91  15506.56  281785.91  15506.56  0.0000     0.0000    170.763 4.7066 ?       ?      0.000000       4.706577  
1 1 1 -7  9   14 f 89.322  2.9996 77127.48   5167.00   77127.48   5167.00   0.0000     0.0000    89.322  2.9996 ?       ?      0.000000       2.999614  
1 1 1 -7  9   15 o 192.723 5.2041 358908.41  19351.41  358908.41  19351.41  0.0000     0.0000    192.723 5.2041 ?       ?      0.000000       5.204114  
1 1 1 -7  9   16 o 191.769 5.1689 355361.41  19125.36  355361.41  19125.36  0.0000     0.0000    191.769 5.1689 ?       ?      0.000000       5.168904  
1 1 1 -7  9   17 o 29.384  2.1915 8383.36    1234.65   8383.36    1234.65   0.0000     0.0000    29.384  2.1915 ?       ?      0.000000       2.191527  
1 1 1 -7  9   18 o 80.408  2.8147 62507.80   4364.03   62507.80   4364.03   0.0000     0.0000    80.408  2.8147 ?       ?      0.000000       2.814665  
1 1 1 -7  9   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  9   20 o 147.417 5.8688 210175.80  16674.72  210175.80  16674.72  0.0000     0.0000    147.417 5.8688 ?       ?      0.000000       5.868809  
1 1 1 -7  9   21 o 122.117 3.6214 144124.00  8531.05   144124.00  8531.05   0.0000     0.0000    122.117 3.6214 ?       ?      0.000000       3.621389  
1 1 1 -7  9   22 o 11.882  2.3478 1411.36    519.633   1411.36    519.633   0.0000     0.0000    11.882  2.3478 ?       ?      0.000000       2.347755  
1 1 1 -7  9   23 o 54.336  2.4111 28564.91   2523.76   28564.91   2523.76   0.0000     0.0000    54.336  2.4111 ?       ?      0.000000       2.411085  
1 1 1 -7  9   24 o 66.310  2.5892 42522.41   3309.31   42522.41   3309.31   0.0000     0.0000    66.310  2.5892 ?       ?      0.000000       2.589194  
1 1 1 -7  9   25 o 27.544  2.1999 7372.43    1160.49   7372.43    1160.49   0.0000     0.0000    27.544  2.1999 ?       ?      0.000000       2.199937  
1 1 1 -7  9   26 o 63.830  2.5539 39404.80   3141.86   39404.80   3141.86   0.0000     0.0000    63.830  2.5539 ?       ?      0.000000       2.553918  
1 1 1 -7  10  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  10  2  o 198.137 5.3387 379357.09  20409.59  386806.59  28878.26  371922.91  28848.79  200.006 7.4897 196.109 7.6318 3.896667       10.69305  
1 1 1 -7  10  3  o 63.559  2.6018 39073.82   3186.86   37798.30   4527.67   40326.19   4486.41   62.452  3.7716 64.523  3.6149 -2.070892      5.224233  
1 1 1 -7  10  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  10  5  o 94.817  3.1250 86905.27   5714.48   85891.60   8093.45   87912.98   8069.61   94.208  4.4612 95.316  4.3957 -1.107605      6.262938  
1 1 1 -7  10  6  o 179.292 4.9053 310632.59  16968.73  327566.50  24015.16  293748.50  23979.69  184.059 6.7677 174.270 7.1402 9.788330       9.837884  
1 1 1 -7  10  7  o 226.003 8.4887 493902.09  36983.91  493902.09  36983.91  0.0000     0.0000    226.003 8.4887 ?       ?      0.000000       8.488701  
1 1 1 -7  10  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  10  9  o 115.328 3.5312 128550.40  7855.46   128550.40  7855.46   0.0000     0.0000    115.328 3.5312 ?       ?      0.000000       3.531186  
1 1 1 -7  10  10 o 93.485  3.0952 84480.73   5580.29   84480.73   5580.29   0.0000     0.0000    93.485  3.0952 ?       ?      0.000000       3.095173  
1 1 1 -7  10  11 o 179.367 4.9058 310891.59  16977.36  310891.59  16977.36  0.0000     0.0000    179.367 4.9058 ?       ?      0.000000       4.905760  
1 1 1 -7  10  12 o 44.906  2.3370 19524.49   2019.77   19524.49   2019.77   0.0000     0.0000    44.906  2.3370 ?       ?      0.000000       2.337045  
1 1 1 -7  10  13 o 134.771 3.9229 175532.50  10199.23  175532.50  10199.23  0.0000     0.0000    134.771 3.9229 ?       ?      0.000000       3.922879  
1 1 1 -7  10  14 o 112.189 3.4459 121648.40  7456.92   121648.40  7456.92   0.0000     0.0000    112.189 3.4459 ?       ?      0.000000       3.445851  
1 1 1 -7  10  15 o 142.314 4.0714 195728.00  11178.32  195728.00  11178.32  0.0000     0.0000    142.314 4.0714 ?       ?      0.000000       4.071405  
1 1 1 -7  10  16 o 74.764  2.7299 54046.12   3934.89   54046.12   3934.89   0.0000     0.0000    74.764  2.7299 ?       ?      0.000000       2.729854  
1 1 1 -7  10  17 o 118.908 3.5681 136650.50  8184.43   136650.50  8184.43   0.0000     0.0000    118.908 3.5681 ?       ?      0.000000       3.568126  
1 1 1 -7  10  18 o 46.539  2.3143 20965.80   2073.54   20965.80   2073.54   0.0000     0.0000    46.539  2.3143 ?       ?      0.000000       2.314344  
1 1 1 -7  10  19 o 144.132 4.0886 200755.30  11368.93  200755.30  11368.93  0.0000     0.0000    144.132 4.0886 ?       ?      0.000000       4.088556  
1 1 1 -7  10  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  10  21 o 44.738  3.2101 19426.04   2755.03   19426.04   2755.03   0.0000     0.0000    44.738  3.2101 ?       ?      0.000000       3.210082  
1 1 1 -7  10  22 o 27.941  2.1676 7583.80    1160.52   7583.80    1160.52   0.0000     0.0000    27.941  2.1676 ?       ?      0.000000       2.167647  
1 1 1 -7  10  23 o 52.159  2.3870 26324.52   2398.07   26324.52   2398.07   0.0000     0.0000    52.159  2.3870 ?       ?      0.000000       2.387035  
1 1 1 -7  10  24 o 21.966  2.2080 4706.29    923.985   4706.29    923.985   0.0000     0.0000    21.966  2.2080 ?       ?      0.000000       2.208023  
1 1 1 -7  10  25 o 21.956  2.2127 4701.93    925.436   4701.93    925.436   0.0000     0.0000    21.956  2.2127 ?       ?      0.000000       2.212746  
1 1 1 -7  11  1  o 245.247 6.4399 581172.88  30474.69  584941.50  43088.38  577401.12  43107.06  245.958 9.0869 244.363 9.1507 1.595001       12.89600  
1 1 1 -7  11  2  o 155.145 4.3684 232605.09  13075.46  246843.20  18497.32  218384.91  18485.68  159.773 6.0055 150.252 6.3852 9.521484       8.765684  
1 1 1 -7  11  3  o 122.735 3.6798 145588.50  8712.31   143335.00  12327.34  147837.41  12314.81  121.723 5.2565 123.627 5.1695 -1.904160      7.372487  
1 1 1 -7  11  4  o 47.416  2.3804 21764.57   2172.75   26101.17   3089.75   17522.26   3055.98   51.899  3.0968 42.432  3.7685 9.467350       4.877684  
1 1 1 -7  11  5  o 119.757 3.6387 138611.80  8405.56   119748.80  11924.97  157238.09  11849.89  111.222 5.5695 127.517 4.8206 -16.29494      7.365985  
1 1 1 -7  11  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  11  7  o 156.878 6.2337 238017.00  18848.32  0.0000     0.0000    238017.00  18848.32  ?       ?      156.878 6.2337 0.000000       6.233716  
1 1 1 -7  11  8  o 108.907 4.8255 114751.70  10123.89  114751.70  10123.89  0.0000     0.0000    108.907 4.8255 ?       ?      0.000000       4.825511  
1 1 1 -7  11  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  11  10 o 259.396 6.7750 650163.00  33909.98  650163.00  33909.98  0.0000     0.0000    259.396 6.7750 ?       ?      0.000000       6.774957  
1 1 1 -7  11  11 o 129.896 3.8231 163068.59  9580.15   163068.59  9580.15   0.0000     0.0000    129.896 3.8231 ?       ?      0.000000       3.823121  
1 1 1 -7  11  12 o 57.714  2.4961 32223.01   2775.46   32223.01   2775.46   0.0000     0.0000    57.714  2.4961 ?       ?      0.000000       2.496061  
1 1 1 -7  11  13 o 30.749  2.2253 9177.68    1312.53   9177.68    1312.53   0.0000     0.0000    30.749  2.2253 ?       ?      0.000000       2.225336  
1 1 1 -7  11  14 o 25.576  2.2004 6363.00    1076.28   6363.00    1076.28   0.0000     0.0000    25.576  2.2004 ?       ?      0.000000       2.200420  
1 1 1 -7  11  15 o 55.867  2.4481 30195.61   2634.84   30195.61   2634.84   0.0000     0.0000    55.867  2.4481 ?       ?      0.000000       2.448071  
1 1 1 -7  11  16 o 116.314 3.5253 130755.90  7909.58   130755.90  7909.58   0.0000     0.0000    116.314 3.5253 ?       ?      0.000000       3.525285  
1 1 1 -7  11  17 o 35.514  2.2145 12225.88   1511.25   12225.88   1511.25   0.0000     0.0000    35.514  2.2145 ?       ?      0.000000       2.214499  
1 1 1 -7  11  18 o 77.712  2.7742 58389.06   4156.86   58389.06   4156.86   0.0000     0.0000    77.712  2.7742 ?       ?      0.000000       2.774235  
1 1 1 -7  11  19 o 73.730  2.7081 52562.07   3849.44   52562.07   3849.44   0.0000     0.0000    73.730  2.7081 ?       ?      0.000000       2.708090  
1 1 1 -7  11  20 o 34.365  2.2122 11450.52   1460.35   11450.52   1460.35   0.0000     0.0000    34.365  2.2122 ?       ?      0.000000       2.212203  
1 1 1 -7  11  21 o 35.794  3.2325 12472.01   2210.38   12472.01   2210.38   0.0000     0.0000    35.794  3.2325 ?       ?      0.000000       3.232461  
1 1 1 -7  11  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  11  23 o 65.715  3.6177 41825.81   4573.51   41825.81   4573.51   0.0000     0.0000    65.715  3.6177 ?       ?      0.000000       3.617711  
1 1 1 -7  11  24 o 44.606  2.3041 19263.92   1978.14   19263.92   1978.14   0.0000     0.0000    44.606  2.3041 ?       ?      0.000000       2.304138  
1 1 1 -7  12  1  f 71.461  2.7121 49381.74   3736.03   49608.70   5272.53   49152.88   5294.62   71.575  3.8284 71.242  3.8627 0.3323746      5.438489  
1 1 1 -7  12  2  o 173.054 4.7686 289396.81  15921.76  291796.09  22518.21  286998.09  22515.33  173.706 6.7253 172.268 6.7810 1.438385       9.550474  
1 1 1 -7  12  3  o 140.610 4.0572 191071.59  11005.73  184328.30  15566.86  197810.80  15562.06  138.040 5.8526 143.017 5.6455 -4.976425      8.131749  
1 1 1 -7  12  4  o 126.878 5.3417 155719.80  13059.40  155719.80  13059.40  0.0000     0.0000    126.878 5.3417 ?       ?      0.000000       5.341689  
1 1 1 -7  12  5  o 84.169  4.1580 68574.17   6737.83   0.0000     0.0000    68574.17   6737.83   ?       ?      84.169  4.1580 0.000000       4.158009  
1 1 1 -7  12  6  o 47.431  2.3960 21778.81   2187.59   21132.78   3116.75   22406.09   3071.19   46.652  3.4846 48.055  3.3299 -1.403488      4.819788  
1 1 1 -7  12  7  o 56.125  2.5032 30476.76   2706.40   28193.00   3864.61   32674.67   3791.29   53.905  3.7354 58.072  3.3954 -4.166531      5.047991  
1 1 1 -7  12  8  o 262.620 6.8609 666424.00  34766.68  666424.00  34766.68  0.0000     0.0000    262.620 6.8609 ?       ?      0.000000       6.860857  
1 1 1 -7  12  9  o 144.338 4.1421 201333.59  11533.91  201333.59  11533.91  0.0000     0.0000    144.338 4.1421 ?       ?      0.000000       4.142062  
1 1 1 -7  12  10 o 178.648 4.9042 308404.41  16903.70  308404.41  16903.70  0.0000     0.0000    178.648 4.9042 ?       ?      0.000000       4.904177  
1 1 1 -7  12  11 o 111.610 3.4508 120398.20  7428.98   120398.20  7428.98   0.0000     0.0000    111.610 3.4508 ?       ?      0.000000       3.450794  
1 1 1 -7  12  12 o 45.006  2.3443 19611.80   2030.58   19611.80   2030.58   0.0000     0.0000    45.006  2.3443 ?       ?      0.000000       2.344337  
1 1 1 -7  12  13 o 64.422  2.5904 40139.23   3216.25   40139.23   3216.25   0.0000     0.0000    64.422  2.5904 ?       ?      0.000000       2.590434  
1 1 1 -7  12  14 o 102.148 3.2419 100854.50  6387.15   100854.50  6387.15   0.0000     0.0000    102.148 3.2419 ?       ?      0.000000       3.241890  
1 1 1 -7  12  15 o 120.482 3.6129 140292.80  8396.76   140292.80  8396.76   0.0000     0.0000    120.482 3.6129 ?       ?      0.000000       3.612854  
1 1 1 -7  12  16 o 54.663  2.4314 28909.67   2560.32   28909.67   2560.32   0.0000     0.0000    54.663  2.4314 ?       ?      0.000000       2.431419  
1 1 1 -7  12  17 o 51.591  2.3790 25755.35   2363.91   25755.35   2363.91   0.0000     0.0000    51.591  2.3790 ?       ?      0.000000       2.379031  
1 1 1 -7  12  18 o 52.818  2.3909 26992.58   2432.46   26992.58   2432.46   0.0000     0.0000    52.818  2.3909 ?       ?      0.000000       2.390919  
1 1 1 -7  12  19 o 123.166 3.6479 146609.50  8667.29   146609.50  8667.29   0.0000     0.0000    123.166 3.6479 ?       ?      0.000000       3.647890  
1 1 1 -7  12  20 o 126.137 3.7120 153765.80  9032.39   153765.80  9032.39   0.0000     0.0000    126.137 3.7120 ?       ?      0.000000       3.711963  
1 1 1 -7  12  21 o 17.397  2.3208 2974.27    760.283   2974.27    760.283   0.0000     0.0000    17.397  2.3208 ?       ?      0.000000       2.320791  
1 1 1 -7  12  22 o 27.910  2.2290 7569.99    1191.46   7569.99    1191.46   0.0000     0.0000    27.910  2.2290 ?       ?      0.000000       2.228961  
1 1 1 -7  12  23 o 70.171  2.6534 47614.65   3589.24   47614.65   3589.24   0.0000     0.0000    70.171  2.6534 ?       ?      0.000000       2.653357  
1 1 1 -7  13  1  o 177.833 4.8802 305597.91  16744.27  322667.19  23664.06  288482.59  23695.93  182.677 6.7192 172.699 7.1201 9.977524       9.789943  
1 1 1 -7  13  2  o 53.830  3.4755 28096.38   3593.75   28096.38   3593.75   0.0000     0.0000    53.830  3.4755 ?       ?      0.000000       3.475550  
1 1 1 -7  13  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  13  4  o 170.608 4.7197 281275.59  15535.70  237805.30  21972.39  324733.19  21969.20  156.763 7.2776 183.279 6.2158 -26.51654      9.570827  
1 1 1 -7  13  5  o 201.787 5.4299 393458.81  21140.87  379561.91  29912.91  407327.50  29882.51  198.108 7.8340 205.248 7.5518 -7.139618      10.88124  
1 1 1 -7  13  6  f 93.175  3.1015 83922.05   5573.08   78627.81   7906.49   89149.97   7856.81   90.123  4.5576 95.992  4.2487 -5.869576      6.230809  
1 1 1 -7  13  7  o 87.532  3.0011 74069.91   5065.56   67348.27   7204.82   80640.58   7123.44   83.394  4.4902 91.296  4.0504 -7.901627      6.047066  
1 1 1 -7  13  8  o 152.775 4.3409 225556.50  12794.43  225556.50  12794.43  0.0000     0.0000    152.775 4.3409 ?       ?      0.000000       4.340894  
1 1 1 -7  13  9  o 131.849 3.8902 168009.41  9894.73   168009.41  9894.73   0.0000     0.0000    131.849 3.8902 ?       ?      0.000000       3.890196  
1 1 1 -7  13  10 o 122.141 3.6826 144183.30  8676.58   144183.30  8676.58   0.0000     0.0000    122.141 3.6826 ?       ?      0.000000       3.682602  
1 1 1 -7  13  11 o 52.615  2.4346 26788.62   2467.12   26788.62   2467.12   0.0000     0.0000    52.615  2.4346 ?       ?      0.000000       2.434604  
1 1 1 -7  13  12 o 33.457  2.2370 10856.88   1437.07   10856.88   1437.07   0.0000     0.0000    33.457  2.2370 ?       ?      0.000000       2.237005  
1 1 1 -7  13  13 o 162.090 4.5268 253894.50  14156.49  253894.50  14156.49  0.0000     0.0000    162.090 4.5268 ?       ?      0.000000       4.526828  
1 1 1 -7  13  14 o 126.684 3.7567 155105.20  9180.65   155105.20  9180.65   0.0000     0.0000    126.684 3.7567 ?       ?      0.000000       3.756654  
1 1 1 -7  13  15 o 78.761  2.8144 59976.58   4274.03   59976.58   4274.03   0.0000     0.0000    78.761  2.8144 ?       ?      0.000000       2.814443  
1 1 1 -7  13  16 o 29.809  2.1697 8625.85    1240.49   8625.85    1240.49   0.0000     0.0000    29.809  2.1697 ?       ?      0.000000       2.169664  
1 1 1 -7  13  17 o 76.477  2.7584 56548.48   4067.32   56548.48   4067.32   0.0000     0.0000    76.477  2.7584 ?       ?      0.000000       2.758433  
1 1 1 -7  13  18 o 102.349 3.2312 101251.00  6378.70   101251.00  6378.70   0.0000     0.0000    102.349 3.2312 ?       ?      0.000000       3.231196  
1 1 1 -7  13  19 o 73.782  2.7186 52636.39   3867.05   52636.39   3867.05   0.0000     0.0000    73.782  2.7186 ?       ?      0.000000       2.718597  
1 1 1 -7  13  20 o 20.238  2.2218 4002.68    854.130   4002.68    854.130   0.0000     0.0000    20.238  2.2218 ?       ?      0.000000       2.221834  
1 1 1 -7  13  21 o 34.514  2.2313 11550.45   1479.27   11550.45   1479.27   0.0000     0.0000    34.514  2.2313 ?       ?      0.000000       2.231301  
1 1 1 -7  13  22 o 69.231  2.6488 46349.00   3534.98   46349.00   3534.98   0.0000     0.0000    69.231  2.6488 ?       ?      0.000000       2.648848  
1 1 1 -7  14  1  o 115.005 4.9774 127950.60  11028.48  127950.60  11028.48  0.0000     0.0000    115.005 4.9774 ?       ?      0.000000       4.977378  
1 1 1 -7  14  2  o 108.904 4.8196 114745.70  10111.35  0.0000     0.0000    114745.70  10111.35  ?       ?      108.904 4.8196 0.000000       4.819620  
1 1 1 -7  14  3  o 105.509 3.3325 107599.00  6781.73   99653.73   9582.50   115572.00  9599.14   101.471 4.9045 109.307 4.5573 -7.836716      6.695020  
1 1 1 -7  14  4  o 83.584  2.9247 67543.03   4713.68   54038.09   6656.82   81123.95   6675.52   74.664  4.6395 91.581  3.7826 -16.91648      5.986076  
1 1 1 -7  14  5  o 31.622  2.2400 9703.83    1359.07   10522.17   1911.61   8867.41    1932.60   32.870  3.0461 30.115  3.3814 2.755009       4.551085  
1 1 1 -7  14  6  o 102.111 3.2699 100783.20  6439.84   93526.72   9127.62   107975.50  9087.14   98.298  4.8229 105.651 4.4638 -7.353180      6.571587  
1 1 1 -7  14  7  o 137.768 4.0025 183427.20  10637.67  168363.70  15087.40  198318.30  15000.86  131.912 5.9376 143.209 5.4338 -11.29642      8.048737  
1 1 1 -7  14  8  o 122.855 3.6965 145874.41  8760.21   145874.41  8760.21   0.0000     0.0000    122.855 3.6965 ?       ?      0.000000       3.696458  
1 1 1 -7  14  9  o 144.571 4.1531 201985.50  11583.31  201985.50  11583.31  0.0000     0.0000    144.571 4.1531 ?       ?      0.000000       4.153097  
1 1 1 -7  14  10 o 150.843 4.2942 219887.80  12496.65  219887.80  12496.65  0.0000     0.0000    150.843 4.2942 ?       ?      0.000000       4.294192  
1 1 1 -7  14  11 o 87.192  3.0018 73496.20   5047.08   73496.20   5047.08   0.0000     0.0000    87.192  3.0018 ?       ?      0.000000       3.001810  
1 1 1 -7  14  12 o 223.219 5.9422 481469.81  25593.05  481469.81  25593.05  0.0000     0.0000    223.219 5.9422 ?       ?      0.000000       5.942209  
1 1 1 -7  14  13 o 106.068 4.7871 108856.20  9780.54   108856.20  9780.54   0.0000     0.0000    106.068 4.7871 ?       ?      0.000000       4.787059  
1 1 1 -7  14  14 o 64.534  2.5926 40279.04   3224.51   40279.04   3224.51   0.0000     0.0000    64.534  2.5926 ?       ?      0.000000       2.592561  
1 1 1 -7  14  15 o 44.711  2.3058 19354.27   1984.20   19354.27   1984.20   0.0000     0.0000    44.711  2.3058 ?       ?      0.000000       2.305763  
1 1 1 -7  14  16 o 35.787  2.2142 12413.97   1522.80   12413.97   1522.80   0.0000     0.0000    35.787  2.2142 ?       ?      0.000000       2.214218  
1 1 1 -7  14  17 o 32.389  2.2018 10176.69   1369.06   10176.69   1369.06   0.0000     0.0000    32.389  2.2018 ?       ?      0.000000       2.201813  
1 1 1 -7  14  18 o 31.795  2.2032 9808.14    1344.42   9808.14    1344.42   0.0000     0.0000    31.795  2.2032 ?       ?      0.000000       2.203158  
1 1 1 -7  14  19 o 76.711  2.7757 56895.92   4105.31   56895.92   4105.31   0.0000     0.0000    76.711  2.7757 ?       ?      0.000000       2.775726  
1 1 1 -7  14  20 o 69.168  2.6541 46265.18   3538.71   46265.18   3538.71   0.0000     0.0000    69.168  2.6541 ?       ?      0.000000       2.654080  
1 1 1 -7  14  21 f 79.054  2.8252 60422.23   4306.31   60422.23   4306.31   0.0000     0.0000    79.054  2.8252 ?       ?      0.000000       2.825223  
1 1 1 -7  14  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  15  1  o 152.909 4.3010 225947.20  12688.11  191741.80  17892.96  260543.41  17994.87  140.761 6.6006 164.165 5.6845 -23.40404      8.711002  
1 1 1 -7  15  2  o 160.964 4.4925 250378.41  13951.63  234355.30  19702.89  266492.00  19758.40  155.651 6.5694 166.013 6.1736 -10.36235      9.015005  
1 1 1 -7  15  3  o 136.094 3.9527 178995.70  10377.78  149286.70  14653.48  208891.41  14699.43  124.189 6.1288 146.991 5.1863 -22.80202      8.028687  
1 1 1 -7  15  4  o 40.811  2.3221 16134.62   1822.60   12250.60   2565.78   20090.71   2589.48   35.414  3.8115 45.518  2.9619 -10.10344      4.827032  
1 1 1 -7  15  5  o 73.704  2.7570 52527.11   3917.34   47495.08   5538.90   57562.96   5541.01   70.013  4.1147 77.119  3.7315 -7.106918      5.554722  
1 1 1 -7  15  6  o 38.818  2.2955 14600.69   1713.16   12040.25   2422.50   17162.27   2423.04   35.125  3.6231 42.052  3.0034 -6.926331      4.706118  
1 1 1 -7  15  7  o 78.486  2.8311 59558.48   4284.20   54404.92   6084.54   64625.64   6033.33   74.943  4.2211 81.719  3.8337 -6.776337      5.702166  
1 1 1 -7  15  8  o 159.777 4.4826 246701.80  13817.87  246701.80  13817.87  0.0000     0.0000    159.777 4.4826 ?       ?      0.000000       4.482553  
1 1 1 -7  15  9  o 106.115 3.3507 108840.20  6857.99   108840.20  6857.99   0.0000     0.0000    106.115 3.3507 ?       ?      0.000000       3.350685  
1 1 1 -7  15  10 o 205.515 5.5264 408133.09  21914.05  408133.09  21914.05  0.0000     0.0000    205.515 5.5264 ?       ?      0.000000       5.526411  
1 1 1 -7  15  11 o 41.224  2.3076 16461.49   1829.80   16461.49   1829.80   0.0000     0.0000    41.224  2.3076 ?       ?      0.000000       2.307571  
1 1 1 -7  15  12 o 271.646 7.0850 713018.31  37136.48  713018.31  37136.48  0.0000     0.0000    271.646 7.0850 ?       ?      0.000000       7.084987  
1 1 1 -7  15  13 o 44.352  2.3133 19045.97   1974.52   19045.97   1974.52   0.0000     0.0000    44.352  2.3133 ?       ?      0.000000       2.313253  
1 1 1 -7  15  14 o 57.851  2.4819 32375.43   2766.38   32375.43   2766.38   0.0000     0.0000    57.851  2.4819 ?       ?      0.000000       2.481904  
1 1 1 -7  15  15 o 22.673  2.1720 5009.60    939.437   5009.60    939.437   0.0000     0.0000    22.673  2.1720 ?       ?      0.000000       2.171983  
1 1 1 -7  15  16 f 32.493  3.0362 10283.84   1883.21   10283.84   1883.21   0.0000     0.0000    32.493  3.0362 ?       ?      0.000000       3.036245  
1 1 1 -7  15  17 o 53.121  3.3455 27356.04   3414.68   27356.04   3414.68   0.0000     0.0000    53.121  3.3455 ?       ?      0.000000       3.345530  
1 1 1 -7  15  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  15  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  15  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  15  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  16  1  o 181.377 4.9351 317895.59  17270.48  290399.59  24355.16  345705.31  24493.72  173.266 7.2949 189.095 6.7179 -15.82858      9.916987  
1 1 1 -7  16  2  o 143.293 4.1027 198428.09  11341.77  194114.00  15988.64  202797.80  16091.22  141.663 5.8568 144.806 5.7655 -3.142990      8.218506  
1 1 1 -7  16  3  o 184.819 5.0100 330073.91  17865.31  282224.31  25211.40  378335.41  25319.67  170.789 7.6633 197.831 6.6367 -27.04173      10.13760  
1 1 1 -7  16  4  o 148.258 4.2143 212416.50  12053.97  206770.41  17007.89  218114.70  17086.15  146.209 6.0364 150.178 5.9027 -3.969223      8.442809  
1 1 1 -7  16  5  o 118.184 3.5791 134994.41  8159.52   129894.80  11519.00  140130.09  11559.72  115.869 5.1607 120.363 4.9838 -4.494644      7.174383  
1 1 1 -7  16  6  o 131.471 3.8558 167044.00  9779.11   148153.41  13824.89  185961.20  13834.62  123.731 5.8018 138.678 5.1748 -14.94736      7.774271  
1 1 1 -7  16  7  o 190.024 5.1554 348929.50  18901.71  320956.19  26752.13  376814.91  26710.02  182.156 7.6216 197.419 7.0169 -15.26363      10.35981  
1 1 1 -7  16  8  o 130.115 3.8356 163619.41  9627.50   163619.41  9627.50   0.0000     0.0000    130.115 3.8356 ?       ?      0.000000       3.835564  
1 1 1 -7  16  9  o 138.417 4.0115 185158.00  10711.98  185158.00  10711.98  0.0000     0.0000    138.417 4.0115 ?       ?      0.000000       4.011524  
1 1 1 -7  16  10 o 79.894  2.8502 61712.83   4390.58   61712.83   4390.58   0.0000     0.0000    79.894  2.8502 ?       ?      0.000000       2.850209  
1 1 1 -7  16  11 o 129.304 3.8175 161585.70  9522.28   161585.70  9522.28   0.0000     0.0000    129.304 3.8175 ?       ?      0.000000       3.817461  
1 1 1 -7  16  12 o 69.616  2.6596 46865.33   3569.10   46865.33   3569.10   0.0000     0.0000    69.616  2.6596 ?       ?      0.000000       2.659617  
1 1 1 -7  16  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  16  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  16  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  16  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  16  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  16  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  16  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  16  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  17  1  o 157.882 4.4056 240881.20  13419.75  221595.09  18891.80  260525.00  19066.18  151.350 6.4784 164.147 6.0247 -12.79671      8.846868  
1 1 1 -7  17  2  f 107.243 3.3521 111162.60  6934.03   111239.70  9742.01   111083.40  9871.67   107.229 4.7160 107.150 4.7826 0.7843018E-01  6.716677  
1 1 1 -7  17  3  o 95.911  3.1225 88920.25   5775.87   77188.13   8100.25   101055.20  8238.12   89.283  4.7145 102.215 4.1822 -12.93195      6.302172  
1 1 1 -7  17  4  o 82.925  2.8862 66481.47   4615.03   57265.80   6470.72   76022.73   6584.03   76.886  4.3760 88.646  3.8551 -11.76080      5.831915  
1 1 1 -7  17  5  o 58.115  2.4982 32672.57   2797.30   34405.44   3920.36   30875.25   3992.59   59.594  3.4208 56.426  3.6840 3.167248       5.027322  
1 1 1 -7  17  6  o 153.438 4.3079 227512.59  12752.44  195726.59  17993.58  259590.59  18076.04  142.221 6.5690 163.863 5.7208 -21.64217      8.710916  
1 1 1 -7  17  7  o 19.065  3.1265 3601.96    1111.28   3601.96    1111.28   0.0000     0.0000    19.065  3.1265 ?       ?      0.000000       3.126450  
1 1 1 -7  17  8  o 68.137  2.6433 44897.78   3471.70   44897.78   3471.70   0.0000     0.0000    68.137  2.6433 ?       ?      0.000000       2.643324  
1 1 1 -7  17  9  o 22.578  2.1506 4967.08    926.432   4967.08    926.432   0.0000     0.0000    22.578  2.1506 ?       ?      0.000000       2.150633  
1 1 1 -7  17  10 o 81.012  2.8399 63449.45   4436.11   63449.45   4436.11   0.0000     0.0000    81.012  2.8399 ?       ?      0.000000       2.839861  
1 1 1 -7  17  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  17  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  17  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  17  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  17  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  17  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  17  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  17  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  18  1  o 121.672 3.6269 143074.91  8512.70   131175.30  11941.64  155369.70  12138.32  116.432 5.3249 126.751 4.9685 -10.31857      7.282875  
1 1 1 -7  18  2  o 135.814 3.9311 178258.41  10299.72  172521.30  14478.49  184136.30  14655.11  133.548 5.6264 137.982 5.5107 -4.434723      7.875579  
1 1 1 -7  18  3  o 142.696 4.0695 196777.09  11203.18  181504.41  15747.73  212427.80  15941.44  136.972 5.9676 148.217 5.5792 -11.24510      8.169469  
1 1 1 -7  18  4  o 71.851  2.6916 49920.55   3728.30   44975.81   5204.44   55133.14   5343.54   68.132  3.9726 75.473  3.6772 -7.340759      5.413293  
1 1 1 -7  18  5  o 157.833 4.4020 240732.20  13404.68  228335.09  18880.35  253332.91  19034.76  153.643 6.3769 161.859 6.1004 -8.216309      8.824980  
1 1 1 -7  18  6  o 65.039  2.5717 40909.46   3223.82   35559.25   4508.56   46506.80   4611.51   60.560  3.8753 69.314  3.4559 -8.753281      5.192436  
1 1 1 -7  18  7  o 57.929  2.4900 32463.10   2779.10   32463.10   2779.10   0.0000     0.0000    57.929  2.4900 ?       ?      0.000000       2.489980  
1 1 1 -7  18  8  o 192.923 5.1936 359653.59  19332.44  359653.59  19332.44  0.0000     0.0000    192.923 5.1936 ?       ?      0.000000       5.193585  
1 1 1 -7  18  9  o 115.879 4.9334 129896.90  11014.97  129896.90  11014.97  0.0000     0.0000    115.879 4.9334 ?       ?      0.000000       4.933353  
1 1 1 -7  18  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  18  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  18  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  18  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  18  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  18  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  18  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  18  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  19  1  o 22.056  2.2418 4745.73    941.638   4422.67    1281.65   5124.67    1388.07   21.158  3.2396 22.809  3.2424 -1.651409      4.583423  
1 1 1 -7  19  2  o 50.345  2.3958 24529.81   2322.69   23337.54   3223.90   25816.59   3349.24   49.042  3.4255 51.596  3.3798 -2.554146      4.812175  
1 1 1 -7  19  3  o 110.497 3.4019 118009.10  7250.70   109353.00  10163.21  126981.80  10347.34  106.302 4.9643 114.580 4.6861 -8.277565      6.826692  
1 1 1 -7  19  4  o 44.110  2.3091 18838.80   1960.18   16456.95   2718.28   21419.13   2829.28   41.139  3.4533 46.993  3.1355 -5.854710      4.664403  
1 1 1 -7  19  5  o 115.307 3.4923 128502.50  7767.88   119570.20  10912.90  137676.20  11059.45  111.162 5.0970 119.310 4.8097 -8.148239      7.008018  
1 1 1 -7  19  6  o 38.233  2.2309 14162.65   1640.05   12054.84   2281.86   16415.02   2358.81   35.169  3.4021 41.122  2.9907 -5.953251      4.529743  
1 1 1 -7  19  7  f 97.421  3.1447 91740.15   5908.70   91740.15   5908.70   0.0000     0.0000    97.421  3.1447 ?       ?      0.000000       3.144692  
1 1 1 -7  19  8  o 110.569 4.7796 118270.70  10181.76  118270.70  10181.76  0.0000     0.0000    110.569 4.7796 ?       ?      0.000000       4.779550  
1 1 1 -7  19  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  19  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  19  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  19  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  19  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  19  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  19  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  19  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  20  1  o 49.488  2.3908 23703.82   2278.23   24816.51   3158.04   22496.34   3289.81   50.591  3.2495 48.136  3.5642 2.455513       4.823148  
1 1 1 -7  20  2  o 136.972 3.9403 181310.41  10412.02  160582.70  14629.40  202587.80  14822.14  128.824 5.8960 144.749 5.3113 -15.92514      7.935529  
1 1 1 -7  20  3  o 35.195  2.2308 12008.66   1508.45   9562.21    2082.96   14706.66   2187.43   31.272  3.5094 38.916  2.9321 -7.643501      4.573136  
1 1 1 -7  20  4  o 57.279  2.4664 31739.51   2721.93   27404.95   3781.11   36401.91   3921.50   53.145  3.7073 61.309  3.3245 -8.164307      4.979615  
1 1 1 -7  20  5  o 76.180  2.7497 56110.32   4038.68   50405.57   5641.91   62105.72   5783.85   72.136  4.0664 80.111  3.7489 -7.975044      5.530787  
1 1 1 -7  20  6  o 74.413  2.7185 53539.52   3900.16   54935.22   5455.79   52080.85   5577.54   75.333  3.7620 73.335  3.9529 1.998268       5.456909  
1 1 1 -7  20  7  f 55.195  2.4337 29474.58   2587.82   29474.58   2587.82   0.0000     0.0000    55.195  2.4337 ?       ?      0.000000       2.433721  
1 1 1 -7  20  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  20  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  20  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  20  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  20  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  20  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  20  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  20  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  21  1  o 28.706  2.2210 8004.59    1221.69   8081.58    1676.68   7917.46    1783.74   28.767  3.0652 28.443  3.3091 0.3241901      4.510566  
1 1 1 -7  21  2  o 128.378 3.7595 159277.80  9310.71   146293.09  13054.77  172720.20  13282.84  122.964 5.5115 133.644 5.1562 -10.68027      7.547361  
1 1 1 -7  21  3  o 60.246  2.5194 35108.44   2924.78   36726.37   4057.40   33358.32   4219.90   61.577  3.4254 58.657  3.7448 2.920071       5.075140  
1 1 1 -7  21  4  o 30.734  2.1903 9167.14    1291.48   10950.60   1777.24   7171.62    1879.93   33.562  2.7666 27.001  3.7027 6.561113       4.622058  
1 1 1 -7  21  5  o 20.647  2.1854 4162.37    858.182   3643.14    1158.62   4793.47    1277.35   19.160  3.2472 22.067  3.0812 -2.907940      4.476344  
1 1 1 -7  21  6  o 29.548  2.1857 8476.93    1238.41   8476.93    1238.41   0.0000     0.0000    29.548  2.1857 ?       ?      0.000000       2.185681  
1 1 1 -7  21  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  21  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  21  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  21  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  21  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  21  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  21  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  22  1  f 92.515  3.0468 82735.46   5436.08   75642.23   7588.21   90213.63   7791.38   88.396  4.4595 96.567  4.1878 -8.171356      6.117600  
1 1 1 -7  22  2  o 24.431  2.1926 5809.76    1023.51   5936.30    1394.75   5662.11    1506.63   24.613  2.9959 23.984  3.3435 0.6286888      4.489355  
1 1 1 -7  22  3  o 69.054  2.6192 46110.40   3486.60   35056.91   4828.51   58152.75   5039.87   60.109  4.1857 77.531  3.3741 -17.42223      5.376297  
1 1 1 -7  22  4  f 26.940  2.1788 7053.85    1123.89   7131.98    1554.30   6968.23    1627.04   27.008  3.0323 26.669  3.2244 0.3382359      4.426291  
1 1 1 -7  22  5  o 60.297  3.4705 35223.32   4024.24   35223.32   4024.24   0.0000     0.0000    60.297  3.4705 ?       ?      0.000000       3.470525  
1 1 1 -7  22  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  22  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  22  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  22  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  22  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  22  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  22  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  23  1  o 82.577  2.8602 65923.87   4554.46   59369.66   6327.64   72969.63   6560.63   78.299  4.2000 86.842  3.9220 -8.542358      5.746470  
1 1 1 -7  23  2  o 124.121 3.6612 148890.41  8766.51   137263.20  12256.01  161071.41  12544.46  119.108 5.3418 129.056 5.0429 -9.947983      7.346115  
1 1 1 -7  23  3  o 74.747  2.7081 54020.94   3902.77   42901.76   5404.37   66139.42   5642.00   66.521  4.2287 82.686  3.5414 -16.16458      5.515765  
1 1 1 -7  23  4  f 54.920  2.4368 29181.71   2578.06   30802.36   3572.08   27419.74   3724.56   56.383  3.2949 53.163  3.6499 3.220329       4.917077  
1 1 1 -7  23  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  23  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  23  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  23  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  23  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  23  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  24  1  o 95.907  3.0915 88909.69   5718.39   73307.73   7946.54   105665.90  8235.24   87.002  4.7475 104.529 4.0874 -17.52672      6.264665  
1 1 1 -7  24  2  o 78.055  2.7949 58905.11   4206.21   55343.00   5841.62   62740.35   6061.44   75.600  4.0155 80.512  3.9101 -4.912628      5.604748  
1 1 1 -7  24  3  o 16.055  2.3534 2542.11    708.042   3747.91    985.827   1257.40    1017.57   19.518  2.6866 11.714  3.8706 7.804346       4.711630  
1 1 1 -7  24  4  o 28.513  2.1737 7895.73    1187.92   7471.52    1635.20   8369.79    1728.64   27.641  3.1176 29.277  3.1046 -1.635759      4.399747  
1 1 1 -7  24  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  24  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  24  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  24  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  24  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  25  1  f 49.063  2.3816 23298.17   2249.85   17810.88   3085.67   29526.52   3287.44   42.782  3.7734 55.211  3.0956 -12.42897      4.880685  
1 1 1 -7  25  2  o 36.391  2.2584 12836.78   1579.37   10378.47   2156.31   15681.91   2319.77   32.599  3.4788 40.187  3.0109 -7.587566      4.600835  
1 1 1 -7  25  3  o 26.903  3.2396 7090.04    1649.32   0.0000     0.0000    7090.04    1649.32   ?       ?      26.903  3.2396 0.000000       3.239617  
1 1 1 -7  25  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  25  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  25  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  25  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  26  1  o 47.090  2.3491 21465.51   2129.56   18095.15   2928.08   25250.09   3102.80   43.144  3.5455 51.039  3.1635 -7.894688      4.751662  
1 1 1 -7  26  2  o 12.950  3.5746 1667.97    923.204   0.0000     0.0000    1667.97    923.204   ?       ?      12.950  3.5746 0.000000       3.574551  
1 1 1 -7  26  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  26  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  26  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -7  27  1  o 13.643  2.5888 1857.28    657.153   1139.81    871.550   2802.63    1000.43   11.053  3.5779 16.756  3.2084 -5.703310      4.805759  
1 1 1 -7  27  2  o 17.415  3.2405 3023.27    1049.74   3023.27    1049.74   0.0000     0.0000    17.415  3.2405 ?       ?      0.000000       3.240477  
1 1 1 -6  -25 8  o 15.383  2.4311 2341.10    698.272   2341.10    698.272   0.0000     0.0000    15.383  2.4311 ?       ?      0.000000       2.431118  
1 1 1 -6  -25 9  o 6.5662  2.6141 207.533    497.282   207.533    497.282   0.0000     0.0000    6.5662  2.6141 ?       ?      0.000000       2.614129  
1 1 1 -6  -25 10 o 9.5961  2.7167 911.645    526.109   911.645    526.109   0.0000     0.0000    9.5961  2.7167 ?       ?      0.000000       2.716714  
1 1 1 -6  -25 11 o ?       ?      -650.1157  125.180   -369.5135  289.668   -714.5527  138.811   3.4074  1.6193 ?       ?      0.000000       1.619267  
1 1 1 -6  -25 12 o 6.6225  2.4123 341.819    400.036   16.912     579.858   636.897    552.599   6.4177  2.7146 8.4403  2.8535 -2.022589      3.938522  
1 1 1 -6  -25 13 o 7.1055  2.5918 392.027    462.000   -60.2351   608.866   1005.82    709.311   6.3717  2.7407 10.269  3.2171 -3.896974      4.226224  
1 1 1 -6  -25 14 o 23.734  2.2660 5488.88    1026.03   5466.57    1416.64   5513.50    1488.06   23.579  3.1930 23.661  3.3502 -0.8174133E-01 4.628061  
1 1 1 -6  -25 15 o 10.281  2.6581 1058.97    531.616   918.061    754.819   1197.67    748.854   10.036  3.3343 11.064  3.2743 -1.028604      4.673165  
1 1 1 -6  -25 16 o 8.5108  3.1596 532.691    691.605   0.0000     0.0000    532.691    691.605   ?       ?      8.5108  3.1596 0.000000       3.159615  
1 1 1 -6  -25 17 o 6.2268  2.4396 215.661    426.869   209.708    608.822   221.417    598.675   7.1278  2.8737 7.1152  2.8563 0.1252890E-01  4.051699  
1 1 1 -6  -25 18 o 15.917  2.5184 2506.46    748.389   2645.33    1044.38   2359.87    1072.96   16.245  3.4364 15.327  3.6730 0.9184399      5.029890  
1 1 1 -6  -25 19 o 7.4290  2.6776 441.968    491.125   368.422    678.391   522.966    711.934   7.9293  3.0845 8.5521  3.1997 -0.6227288     4.444308  
1 1 1 -6  -24 4  o 4.7628  2.0780 -78.4519   360.266   -78.4519   360.266   0.0000     0.0000    4.7628  2.0780 ?       ?      0.000000       2.078030  
1 1 1 -6  -24 5  o 6.7187  2.4599 346.809    416.766   346.809    416.766   0.0000     0.0000    6.7187  2.4599 ?       ?      0.000000       2.459949  
1 1 1 -6  -24 6  o 18.812  2.3773 3471.81    844.426   3471.81    844.426   0.0000     0.0000    18.812  2.3773 ?       ?      0.000000       2.377273  
1 1 1 -6  -24 7  o 9.4103  2.6736 876.005    508.636   876.005    508.636   0.0000     0.0000    9.4103  2.6736 ?       ?      0.000000       2.673624  
1 1 1 -6  -24 8  o 11.033  2.7054 1222.44    571.955   1222.44    571.955   0.0000     0.0000    11.033  2.7054 ?       ?      0.000000       2.705422  
1 1 1 -6  -24 9  o 19.145  2.2909 3590.05    830.246   3590.05    830.246   0.0000     0.0000    19.145  2.2909 ?       ?      0.000000       2.290920  
1 1 1 -6  -24 10 o 23.827  2.3029 5533.39    1046.49   6806.09    1461.04   4192.56    1499.64   26.389  2.9155 20.493  3.9322 5.895210       4.895092  
1 1 1 -6  -24 11 o 22.254  2.2944 4832.90    971.941   4960.40    1323.45   4683.62    1432.03   22.448  3.1385 21.745  3.5310 0.7025776      4.724221  
1 1 1 -6  -24 12 f 5.1772  2.1762 27.448     368.905   -102.4183  576.530   117.484    480.043   6.0832  2.6417 6.1675  2.5274 -0.8434582E-01 3.656019  
1 1 1 -6  -24 13 o 8.4603  2.5809 692.048    460.074   657.052    637.781   730.018    664.316   8.7713  3.0620 9.1205  3.1279 -0.3492422     4.377136  
1 1 1 -6  -24 14 o 14.504  2.4438 2087.19    660.200   1897.18    916.651   2291.99    951.659   13.750  3.4563 15.110  3.3492 -1.360400      4.812835  
1 1 1 -6  -24 15 o 23.813  2.2378 5523.86    1017.04   5798.03    1410.86   5227.26    1467.43   24.311  3.0736 23.019  3.4035 1.292046       4.585929  
1 1 1 -6  -24 16 o 23.576  2.2360 5415.37    1005.86   5188.72    1397.84   5658.75    1448.52   22.954  3.2436 23.995  3.2060 -1.041334      4.560628  
1 1 1 -6  -24 17 o 10.856  2.6963 1183.14    562.727   1301.08    818.121   1077.23    775.241   11.538  3.4244 10.654  3.3667 0.8835363      4.802241  
1 1 1 -6  -24 18 f 9.4726  2.8156 876.520    552.738   1286.50    763.287   424.477    801.490   11.420  3.2851 8.5879  3.3493 2.832586       4.691420  
1 1 1 -6  -24 19 o 17.167  2.5099 2906.19    807.540   2727.22    1104.61   3111.64    1183.54   16.488  3.5725 17.631  3.5979 -1.142971      5.070261  
1 1 1 -6  -24 20 o 16.459  2.5650 2678.22    788.706   2389.67    1080.19   3007.70    1154.29   15.423  3.6785 17.331  3.5677 -1.908154      5.124407  
1 1 1 -6  -24 21 o 8.8307  2.8883 721.354    567.187   856.343    753.574   544.951    861.452   9.8132  3.3322 9.1522  3.4979 0.6610479      4.831011  
1 1 1 -6  -24 22 o 40.286  2.3229 15723.67   1799.55   14304.40   2492.11   17270.03   2601.30   38.338  3.4012 42.168  3.2186 -3.829945      4.682686  
1 1 1 -6  -23 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -23 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -23 3  o 16.487  2.5206 2685.26    777.098   2685.26    777.098   0.0000     0.0000    16.487  2.5206 ?       ?      0.000000       2.520584  
1 1 1 -6  -23 4  o 29.642  3.3924 8595.54    1907.05   8595.54    1907.05   0.0000     0.0000    29.642  3.3924 ?       ?      0.000000       3.392388  
1 1 1 -6  -23 5  o 55.677  3.6658 30063.24   3919.73   30063.24   3919.73   0.0000     0.0000    55.677  3.6658 ?       ?      0.000000       3.665813  
1 1 1 -6  -23 6  o 5.3011  2.1697 89.188     353.224   89.188     353.224   0.0000     0.0000    5.3011  2.1697 ?       ?      0.000000       2.169659  
1 1 1 -6  -23 7  o 8.1555  2.5432 636.106    443.819   636.106    443.819   0.0000     0.0000    8.1555  2.5432 ?       ?      0.000000       2.543215  
1 1 1 -6  -23 8  o 17.349  2.3515 2959.70    767.628   2959.70    767.628   0.0000     0.0000    17.349  2.3515 ?       ?      0.000000       2.351544  
1 1 1 -6  -23 9  o 40.438  3.1941 15888.08   2474.14   15888.08   2474.14   0.0000     0.0000    40.438  3.1941 ?       ?      0.000000       3.194096  
1 1 1 -6  -23 10 o 20.689  2.3693 4187.19    929.561   5514.28    1286.15   2735.82    1345.02   23.725  2.8651 16.517  4.2060 7.207901       5.089128  
1 1 1 -6  -23 11 o 7.8677  2.5131 583.260    430.960   584.099    592.780   582.320    627.652   8.3536  2.9492 8.4622  3.0298 -0.1085987     4.228118  
1 1 1 -6  -23 12 f 6.1343  2.3429 245.674    386.296   433.283    499.870   -32.4909   608.669   7.4277  2.6980 6.4421  2.7550 0.9855251      3.856040  
1 1 1 -6  -23 13 o 22.621  2.4117 4997.20    1037.35   5536.92    1491.65   4491.67    1443.61   23.712  3.3507 21.268  3.6458 2.443405       4.951664  
1 1 1 -6  -23 14 o 24.128  2.4046 5677.23    1105.57   8077.50    1610.16   3536.24    1520.71   28.773  2.9389 18.763  4.2903 10.00966       5.200390  
1 1 1 -6  -23 15 o 13.044  2.9320 1708.55    720.578   3015.28    1138.27   834.684    930.842   17.359  3.5162 10.219  3.6858 7.139891       5.093966  
1 1 1 -6  -23 16 o 42.426  2.4534 17438.69   2001.61   25087.11   2879.49   10287.53   2784.31   50.886  2.9427 32.318  4.5901 18.56825       5.452332  
1 1 1 -6  -23 17 f 19.270  2.7713 3659.27    1001.72   5657.55    1595.51   2359.11    1286.97   23.945  3.5583 15.390  4.2095 8.555325       5.511924  
1 1 1 -6  -23 18 o 12.499  3.3991 1557.21    841.961   2889.60    1458.53   891.317    1031.11   16.985  4.4086 10.661  3.8745 6.324003       5.869211  
1 1 1 -6  -23 19 o 18.484  2.8995 3379.02    1001.01   3852.57    1630.78   3092.72    1268.00   19.587  4.4169 17.555  3.8466 2.031576       5.857107  
1 1 1 -6  -23 20 o 8.0935  3.1132 411.617    685.359   498.550    1644.24   393.337    753.980   11.588  4.7043 8.3119  3.2465 3.276575       5.715776  
1 1 1 -6  -23 21 o 25.715  2.0707 6426.75    1019.67   9689.04    1894.27   5095.83    1209.92   31.519  3.1543 22.801  2.8070 8.718803       4.222394  
1 1 1 -6  -23 22 o 33.244  2.4393 10729.04   1555.14   14479.09   2243.79   7262.36    2157.34   38.604  3.0340 27.097  4.2633 11.50731       5.232679  
1 1 1 -6  -23 23 o 14.797  2.7962 2184.31    769.782   2821.31    1348.61   1876.48    937.510   16.765  4.1800 13.684  3.5258 3.081325       5.468389  
1 1 1 -6  -23 24 o 21.762  2.0076 4611.73    834.195   3854.92    1017.57   6162.69    1456.71   19.793  2.7351 25.076  3.0722 -5.282366      4.113256  
1 1 1 -6  -22 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -22 2  f 21.214  2.3231 4397.74    936.205   4397.74    936.205   0.0000     0.0000    21.214  2.3231 ?       ?      0.000000       2.323091  
1 1 1 -6  -22 3  o 16.337  2.4202 2633.31    740.543   2633.31    740.543   0.0000     0.0000    16.337  2.4202 ?       ?      0.000000       2.420237  
1 1 1 -6  -22 4  o 18.650  2.3777 3413.18    836.949   3413.18    836.949   0.0000     0.0000    18.650  2.3777 ?       ?      0.000000       2.377719  
1 1 1 -6  -22 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -22 6  o 12.592  2.5636 1586.97    602.183   1586.97    602.183   0.0000     0.0000    12.592  2.5636 ?       ?      0.000000       2.563586  
1 1 1 -6  -22 7  o 8.2997  2.6044 656.458    464.676   656.458    464.676   0.0000     0.0000    8.2997  2.6044 ?       ?      0.000000       2.604385  
1 1 1 -6  -22 8  o 9.6041  2.6215 919.014    499.739   919.014    499.739   0.0000     0.0000    9.6041  2.6215 ?       ?      0.000000       2.621547  
1 1 1 -6  -22 9  o 20.635  2.2741 4161.36    891.213   3660.51    1206.95   4761.85    1321.56   19.188  3.3806 21.976  3.2086 -2.788193      4.660849  
1 1 1 -6  -22 10 o 47.589  2.4278 21925.00   2223.91   26750.65   3091.54   16749.98   3201.50   52.545  3.0598 41.452  4.0509 11.09331       5.076652  
1 1 1 -6  -22 11 o 11.653  3.1058 1356.94    711.585   2513.89    1201.94   732.603    882.951   15.825  3.9464 9.7728  3.5802 6.052666       5.328378  
1 1 1 -6  -22 12 o 46.136  2.4924 20612.93   2212.40   28203.70   3174.75   13446.27   3084.79   53.958  3.0592 37.057  4.3960 16.90127       5.355733  
1 1 1 -6  -22 13 o 16.339  2.8446 2652.71    864.965   4027.33    1403.43   1810.73    1098.38   20.098  3.7538 13.571  3.9519 6.526994       5.450548  
1 1 1 -6  -22 14 o 16.989  2.8618 2863.66    905.605   4158.78    1435.38   2007.22    1167.24   20.428  3.7775 14.246  4.0511 6.182416       5.539011  
1 1 1 -6  -22 15 o 4.3505  1.9543 -170.1387  342.208   -263.6045  1037.84   -158.7372  362.480   8.0144  3.5112 4.5381  2.0270 3.476293       4.054237  
1 1 1 -6  -22 16 o 34.435  2.1375 11493.68   1414.41   14334.49   1890.29   7879.88    2132.02   38.444  2.5607 28.285  4.0158 10.15944       4.762768  
1 1 1 -6  -22 17 o 16.514  2.9467 2713.14    905.275   3840.76    1497.72   2064.03    1136.35   19.579  4.0931 14.401  3.9621 5.177279       5.696579  
1 1 1 -6  -22 18 o 50.853  2.5038 25031.38   2451.33   33012.79   3489.37   17254.00   3444.49   58.389  3.1057 42.052  4.3020 16.33678       5.305856  
1 1 1 -6  -22 19 o 20.044  2.8626 3958.04    1076.66   5502.16    1723.03   2968.93    1379.04   23.555  3.9259 17.193  4.1918 6.361956       5.743114  
1 1 1 -6  -22 20 o 43.880  2.5177 18653.62   2124.58   26737.81   3075.58   11274.84   2938.33   52.533  3.0446 33.859  4.6135 18.67426       5.527557  
1 1 1 -6  -22 21 o 49.180  2.5460 23417.09   2409.83   32294.14   3471.28   15158.91   3348.09   57.747  3.1243 39.367  4.4837 18.37936       5.464831  
1 1 1 -6  -22 22 o 6.4499  2.8126 -140.3627  659.185   1045.19    1704.08   -348.9781  714.833   12.806  4.9133 6.3006  2.8279 6.505265       5.669022  
1 1 1 -6  -22 23 o 14.133  3.2763 2006.55    876.766   2669.01    1562.50   1702.10    1059.24   16.434  4.6916 13.185  3.8922 3.249480       6.095924  
1 1 1 -6  -22 24 o 5.7087  2.3636 75.722     425.621   154.659    1353.61   67.061     448.362   10.017  4.1868 5.8170  2.4188 4.200140       4.835253  
1 1 1 -6  -22 25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -22 26 f 22.507  3.9574 5035.94    1657.32   0.0000     0.0000    5035.94    1657.32   ?       ?      22.507  3.9574 0.000000       3.957383  
1 1 1 -6  -21 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -21 2  o 7.4870  2.5519 496.056    442.021   496.056    442.021   0.0000     0.0000    7.4870  2.5519 ?       ?      0.000000       2.551864  
1 1 1 -6  -21 3  o 5.5727  2.2740 104.838    386.603   104.838    386.603   0.0000     0.0000    5.5727  2.2740 ?       ?      0.000000       2.274042  
1 1 1 -6  -21 4  o 11.114  2.4702 1239.94    516.433   1239.94    516.433   0.0000     0.0000    11.114  2.4702 ?       ?      0.000000       2.470208  
1 1 1 -6  -21 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -21 6  o 9.4052  2.6166 878.704    492.553   878.704    492.553   0.0000     0.0000    9.4052  2.6166 ?       ?      0.000000       2.616607  
1 1 1 -6  -21 7  o 16.638  2.7902 2745.80    864.807   2745.80    864.807   0.0000     0.0000    16.638  2.7902 ?       ?      0.000000       2.790236  
1 1 1 -6  -21 8  o 49.719  3.4142 23981.79   3258.30   23981.79   3258.30   0.0000     0.0000    49.719  3.4142 ?       ?      0.000000       3.414181  
1 1 1 -6  -21 9  o 7.7038  2.7349 491.350    510.390   594.451    988.803   453.904    595.911   9.7230  3.7396 7.8819  2.9316 1.841133       4.751709  
1 1 1 -6  -21 10 o 19.349  2.6684 3683.70    970.617   5946.54    1474.55   1953.62    1289.34   24.612  3.1762 14.204  4.3180 10.40844       5.360408  
1 1 1 -6  -21 11 o 25.622  2.5510 6402.06    1245.55   8717.09    1910.05   4689.28    1642.92   29.856  3.3716 21.684  4.0727 8.172073       5.287232  
1 1 1 -6  -21 12 o 29.801  2.3929 8630.83    1365.58   10644.38   2001.15   6876.03    1868.14   33.050  3.1743 26.419  3.7681 6.630213       4.926982  
1 1 1 -6  -21 13 o 12.597  3.0552 1593.99    735.534   2599.96    1262.89   1077.57    904.841   16.098  4.0627 10.913  3.6512 5.184992       5.462316  
1 1 1 -6  -21 14 o 24.283  2.4989 5754.17    1155.19   7884.66    1750.44   4110.38    1537.56   28.390  3.2512 20.271  4.0691 8.118914       5.208507  
1 1 1 -6  -21 15 o 25.866  2.4739 6519.67    1220.75   8412.86    1835.08   5016.82    1634.99   29.332  3.2965 22.469  3.9098 6.862926       5.114032  
1 1 1 -6  -21 16 o 14.167  3.1500 2014.81    839.526   3696.30    1398.21   1066.86    1049.83   19.218  3.9007 11.211  3.9274 8.007497       5.535356  
1 1 1 -6  -21 17 o 34.725  2.4198 11700.33   1612.61   14916.64   2349.15   8833.94    2217.68   39.179  3.1308 29.992  3.9228 9.187262       5.018958  
1 1 1 -6  -21 18 o 13.771  3.1951 1905.18    833.276   3440.68    1420.79   1100.09    1028.79   18.515  4.0834 11.259  3.8913 7.255712       5.640596  
1 1 1 -6  -21 19 o 7.3849  2.9062 292.718    608.060   1003.60    1334.71   106.536    683.062   11.765  4.3852 7.1916  2.9875 4.573198       5.306078  
1 1 1 -6  -21 20 o 53.054  2.3166 27231.05   2367.79   35309.20   3178.54   17159.37   3549.15   60.409  2.7316 41.919  4.4521 18.48942       5.223306  
1 1 1 -6  -21 21 o 36.888  2.4791 13198.90   1755.82   16373.34   2592.94   10510.62   2386.13   41.046  3.2988 32.768  3.8436 8.278122       5.065163  
1 1 1 -6  -21 22 o 27.831  3.9672 7630.29    2071.96   7630.29    2071.96   0.0000     0.0000    27.831  3.9672 ?       ?      0.000000       3.967165  
1 1 1 -6  -21 23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -21 24 o 17.865  3.3063 3180.58    1098.67   4030.76    1691.70   2560.41    1444.84   20.036  4.4841 16.061  4.4864 3.975643       6.343105  
1 1 1 -6  -21 25 o 26.998  2.3398 7090.89    1207.90   7706.14    1948.46   6706.86    1539.38   28.008  3.6921 26.171  3.1063 1.837093       4.824974  
1 1 1 -6  -21 26 o 31.629  2.2186 9707.64    1346.60   10623.56   2204.38   9162.36    1700.85   32.982  3.5149 30.666  2.9066 2.316147       4.561004  
1 1 1 -6  -21 27 o 26.075  2.6633 6633.76    1322.35   7251.71    1898.91   6051.97    1842.53   27.152  3.7190 24.721  3.9956 2.430729       5.458566  
1 1 1 -6  -20 1  o 23.024  2.2258 5166.71    977.361   5166.71    977.361   0.0000     0.0000    23.024  2.2258 ?       ?      0.000000       2.225771  
1 1 1 -6  -20 2  o 13.054  2.4884 1700.73    604.456   1700.73    604.456   0.0000     0.0000    13.054  2.4884 ?       ?      0.000000       2.488424  
1 1 1 -6  -20 3  o 11.411  2.6570 1308.11    574.559   1308.11    574.559   0.0000     0.0000    11.411  2.6570 ?       ?      0.000000       2.657041  
1 1 1 -6  -20 4  f 33.631  2.2608 10970.78   1459.80   10970.78   1459.80   0.0000     0.0000    33.631  2.2608 ?       ?      0.000000       2.260758  
1 1 1 -6  -20 5  o 9.6912  3.6302 668.500    916.981   668.500    916.981   0.0000     0.0000    9.6912  3.6302 ?       ?      0.000000       3.630189  
1 1 1 -6  -20 6  o 28.782  2.4085 8055.22    1326.49   8055.22    1326.49   0.0000     0.0000    28.782  2.4085 ?       ?      0.000000       2.408502  
1 1 1 -6  -20 7  o 50.563  2.4606 24744.88   2395.49   24744.88   2395.49   0.0000     0.0000    50.563  2.4606 ?       ?      0.000000       2.460601  
1 1 1 -6  -20 8  o 38.674  2.3688 14496.35   1760.67   18073.30   2477.49   10846.40   2502.64   43.160  2.9909 33.279  3.9723 9.880535       4.972401  
1 1 1 -6  -20 9  o 53.506  2.4745 27703.07   2549.95   32208.66   3541.33   22851.68   3674.72   57.666  3.1924 48.486  3.9589 9.180294       5.085654  
1 1 1 -6  -20 10 o 43.410  2.3659 18250.40   1975.91   20278.16   2764.78   16133.50   2824.90   45.718  3.1507 40.714  3.6308 5.003769       4.807274  
1 1 1 -6  -20 11 o 43.420  2.3134 18256.02   1932.87   17484.82   2665.51   19111.24   2806.96   42.427  3.2786 44.366  3.2997 -1.939060      4.651642  
1 1 1 -6  -20 12 o 67.762  2.6373 44405.04   3444.65   48111.05   4787.13   40425.84   4960.44   70.498  3.5273 64.580  3.9969 5.918243       5.330803  
1 1 1 -6  -20 13 o 46.537  2.3526 20965.82   2107.48   24313.52   2927.16   17362.89   3036.70   50.087  3.0405 42.237  3.7622 7.849831       4.837210  
1 1 1 -6  -20 14 o 23.749  2.2528 5495.36    1020.90   5765.26    1420.81   5207.29    1467.88   24.237  3.1069 22.973  3.4121 1.264114       4.614675  
1 1 1 -6  -20 15 o 29.004  2.2419 8171.44    1245.99   8471.53    1727.62   7846.14    1798.71   29.459  3.0823 28.307  3.3555 1.151531       4.556263  
1 1 1 -6  -20 16 o 29.068  2.2453 8207.37    1250.66   8133.29    1735.82   8287.33    1803.53   28.849  3.1676 29.114  3.2639 -0.2645569     4.548266  
1 1 1 -6  -20 17 o 27.402  2.2455 7298.98    1177.87   6817.79    1637.65   7814.68    1695.36   26.368  3.2872 28.272  3.1590 -1.904388      4.559037  
1 1 1 -6  -20 18 o 46.517  2.3504 20947.29   2104.60   20893.95   2926.35   21004.42   3029.02   46.401  3.2870 46.516  3.3953 -0.1153374     4.725651  
1 1 1 -6  -20 19 o 13.871  2.8456 1926.30    736.674   1693.68    1188.16   2071.57    938.928   13.317  4.1625 14.360  3.4325 -1.043232      5.395203  
1 1 1 -6  -20 20 o 9.2474  3.7651 301.276    1056.93   301.276    1056.93   0.0000     0.0000    9.2474  3.7651 ?       ?      0.000000       3.765091  
1 1 1 -6  -20 21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -20 22 f 33.058  2.5634 10616.01   1623.78   12404.55   2362.22   9013.86    2235.74   35.673  3.4727 30.302  3.9116 5.371094       5.230774  
1 1 1 -6  -20 23 o 43.551  2.1960 18361.34   1841.02   20823.64   2387.48   14749.61   2891.52   46.361  2.6780 38.888  3.9029 7.473377       4.733313  
1 1 1 -6  -20 24 o 31.796  2.5392 9824.19    1546.20   12365.99   2205.14   7365.88    2168.63   35.639  3.2393 27.295  4.2526 8.344147       5.345756  
1 1 1 -6  -20 25 o 13.340  3.5165 1780.33    918.634   1343.57    1373.15   2134.18    1235.95   12.690  4.4878 14.686  4.1661 -1.995261      6.123479  
1 1 1 -6  -20 26 o 22.183  2.8447 4829.42    1190.62   5625.87    1727.39   4108.59    1643.32   23.830  3.8874 20.241  4.3346 3.588835       5.822426  
1 1 1 -6  -20 27 o 14.771  3.4907 2191.91    979.853   2717.29    1455.68   1756.65    1324.97   16.504  4.4615 13.694  4.4097 2.809768       6.272955  
1 1 1 -6  -20 28 o 24.602  2.6137 5910.26    1222.84   5833.44    1699.68   5992.68    1760.64   24.296  3.7424 24.621  3.8271 -0.3245525     5.352771  
1 1 1 -6  -19 1  o 17.089  2.3898 2874.63    767.127   2874.63    767.127   0.0000     0.0000    17.089  2.3898 ?       ?      0.000000       2.389763  
1 1 1 -6  -19 2  o 32.612  2.2507 10318.76   1408.83   10318.76   1408.83   0.0000     0.0000    32.612  2.2507 ?       ?      0.000000       2.250713  
1 1 1 -6  -19 3  o 11.702  2.4775 1372.63    542.410   1372.63    542.410   0.0000     0.0000    11.702  2.4775 ?       ?      0.000000       2.477480  
1 1 1 -6  -19 4  o 32.586  2.2425 10301.52   1402.61   10301.52   1402.61   0.0000     0.0000    32.586  2.2425 ?       ?      0.000000       2.242532  
1 1 1 -6  -19 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -19 6  o 74.520  3.8352 53763.98   5500.77   53763.98   5500.77   0.0000     0.0000    74.520  3.8352 ?       ?      0.000000       3.835180  
1 1 1 -6  -19 7  o 22.204  3.1926 4858.55    1329.72   4858.55    1329.72   0.0000     0.0000    22.204  3.1926 ?       ?      0.000000       3.192581  
1 1 1 -6  -19 8  o 43.492  2.3156 18316.90   1937.88   18091.43   2662.25   18571.02   2826.26   43.165  3.2168 43.725  3.3730 -0.5597610     4.660997  
1 1 1 -6  -19 9  o 18.245  2.2985 3265.41    791.955   3389.70    1091.74   3127.36    1150.56   18.475  3.1742 17.688  3.4922 0.7871628      4.719229  
1 1 1 -6  -19 10 o 8.5957  2.6139 715.384    472.409   1168.20    671.504   271.672    664.722   10.860  3.0674 7.5744  3.0201 3.285738       4.304647  
1 1 1 -6  -19 11 o 17.151  2.3299 2892.71    751.793   2548.10    1052.96   3251.05    1073.74   15.933  3.5163 18.082  3.1915 -2.148639      4.748713  
1 1 1 -6  -19 12 o 101.542 3.2392 99662.40   6343.97   109570.00  8871.04   89291.90   9075.92   106.436 4.3248 96.037  4.9098 10.39863       6.542926  
1 1 1 -6  -19 13 o 26.288  2.2286 6720.95    1120.78   6989.07    1558.75   6433.96    1612.68   26.727  3.0759 25.596  3.3422 1.130985       4.542199  
1 1 1 -6  -19 14 o 35.828  2.2551 12443.76   1552.39   12633.23   2147.71   12236.48   2246.43   36.036  3.1167 35.443  3.3206 0.5931931      4.554150  
1 1 1 -6  -19 15 o 52.021  2.4048 26186.57   2409.40   25497.08   3341.28   26933.48   3477.61   51.274  3.3934 52.702  3.4356 -1.427914      4.828917  
1 1 1 -6  -19 16 o 55.781  2.4550 30103.18   2638.13   30429.82   3665.51   29752.16   3799.88   56.034  3.4034 55.393  3.5711 0.6403275      4.933101  
1 1 1 -6  -19 17 o 12.326  2.5322 1521.30    582.599   1304.21    777.071   1799.96    880.412   11.502  3.3165 13.396  3.3984 -1.893722      4.748481  
1 1 1 -6  -19 18 o 33.702  3.1689 11064.86   2038.31   11064.86   2038.31   0.0000     0.0000    33.702  3.1689 ?       ?      0.000000       3.168864  
1 1 1 -6  -19 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -19 20 o 19.021  2.4342 3550.79    873.715   3852.15    1212.98   3225.84    1259.57   19.706  3.3041 17.943  3.7557 1.763775       5.002263  
1 1 1 -6  -19 21 o 16.361  3.0002 2666.62    913.043   3887.19    1415.16   1796.22    1195.05   19.725  3.8533 13.631  4.1598 6.093637       5.670257  
1 1 1 -6  -19 22 o 23.215  2.7277 5275.88    1199.62   5983.00    1723.38   4611.17    1670.89   24.612  3.7436 21.486  4.1774 3.126854       5.609351  
1 1 1 -6  -19 23 o 36.300  2.4691 12782.58   1720.62   14998.54   2428.57   10549.17   2438.11   39.279  3.2301 32.819  3.9245 6.459866       5.082796  
1 1 1 -6  -19 24 o 17.697  3.2080 3118.19    1056.05   4611.61    1551.69   1829.59    1441.37   21.525  3.8752 14.068  4.6046 7.457446       6.018237  
1 1 1 -6  -19 25 o 8.4521  3.4259 271.888    870.531   17.487     1211.77   543.206    1251.42   9.2435  3.9178 10.462  4.1529 -1.218930      5.709229  
1 1 1 -6  -19 26 o 11.367  3.6778 1205.87    920.933   1318.80    1323.02   1099.71    1282.70   12.519  4.4071 11.868  4.3202 0.6510534      6.171431  
1 1 1 -6  -19 27 o 35.348  2.1681 12110.13   1472.92   13034.29   2421.64   11567.50   1855.62   36.576  3.4698 34.497  2.8096 2.078960       4.464711  
1 1 1 -6  -19 28 o 26.795  2.3856 6987.73    1221.59   8409.51    1970.42   6100.07    1556.91   29.296  3.5554 24.915  3.3182 4.381350       4.863212  
1 1 1 -6  -19 29 o 13.463  4.2801 1713.31    1251.28   0.0000     0.0000    1713.31    1251.28   ?       ?      13.463  4.2801 0.000000       4.280131  
1 1 1 -6  -18 1  o 58.871  2.5018 33526.60   2837.84   33526.60   2837.84   0.0000     0.0000    58.871  2.5018 ?       ?      0.000000       2.501767  
1 1 1 -6  -18 2  o 57.777  2.4828 32292.87   2763.86   32292.87   2763.86   0.0000     0.0000    57.777  2.4828 ?       ?      0.000000       2.482838  
1 1 1 -6  -18 3  o 61.833  2.5464 36980.65   3034.17   36980.65   3034.17   0.0000     0.0000    61.833  2.5464 ?       ?      0.000000       2.546369  
1 1 1 -6  -18 4  o 32.582  2.2266 10298.37   1392.59   10298.37   1392.59   0.0000     0.0000    32.582  2.2266 ?       ?      0.000000       2.226585  
1 1 1 -6  -18 5  o 66.355  2.5942 42580.25   3317.88   42580.25   3317.88   0.0000     0.0000    66.355  2.5942 ?       ?      0.000000       2.594155  
1 1 1 -6  -18 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -18 7  o 26.794  2.2447 6980.71    1150.82   7129.36    1578.47   6812.03    1681.42   26.997  3.0828 26.345  3.3828 0.6521511      4.576790  
1 1 1 -6  -18 8  o 54.209  2.4412 28432.61   2549.11   29203.50   3500.30   27562.05   3719.68   54.894  3.3173 53.303  3.6352 1.591564       4.921311  
1 1 1 -6  -18 9  o 17.521  2.3653 3017.96    779.911   3446.26    1060.35   2513.17    1151.16   18.650  3.0493 15.817  3.8134 2.833054       4.882638  
1 1 1 -6  -18 10 o 79.991  2.8297 61861.57   4364.42   65189.89   6067.26   58292.52   6282.84   82.076  3.8384 77.583  4.2091 4.492622       5.696470  
1 1 1 -6  -18 11 o 26.231  2.2224 6691.72    1115.22   7364.03    1546.39   5963.12    1609.83   27.456  2.9633 24.606  3.4851 2.849964       4.574587  
1 1 1 -6  -18 12 o 22.502  2.2643 4938.71    970.595   6082.76    1354.15   3730.01    1391.88   24.935  2.8641 19.311  3.8671 5.623501       4.812233  
1 1 1 -6  -18 13 o 65.408  2.3821 41365.27   3003.99   41963.91   3910.88   40503.83   4691.42   65.851  3.0838 64.656  3.7736 1.194870       4.873407  
1 1 1 -6  -18 14 o 67.937  2.6293 44633.95   3443.16   46239.66   4783.93   42908.19   4959.54   69.107  3.5969 66.548  3.8758 2.558678       5.287694  
1 1 1 -6  -18 15 o 25.817  2.2579 6485.10    1114.43   7491.88    1547.59   5400.73    1606.12   27.699  2.9378 23.367  3.6809 4.332636       4.709518  
1 1 1 -6  -18 16 o 40.200  2.2532 15653.69   1742.29   15653.69   1742.29   0.0000     0.0000    40.200  2.2532 ?       ?      0.000000       2.253231  
1 1 1 -6  -18 17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -18 18 o 37.381  2.2777 13542.87   1636.51   12429.13   2263.05   14763.70   2369.35   35.724  3.3182 38.973  3.1755 -3.249138      4.592873  
1 1 1 -6  -18 19 o 41.438  2.3142 16632.05   1844.55   15336.70   2560.45   18029.63   2659.56   39.711  3.3705 43.091  3.2192 -3.380150      4.660848  
1 1 1 -6  -18 20 o 47.482  2.0092 21808.95   1838.26   22670.11   2284.47   20227.05   3096.23   48.392  2.4525 45.631  3.5412 2.760323       4.307522  
1 1 1 -6  -18 21 o 30.563  2.2894 9070.47    1341.47   8637.89    1869.62   9529.47    1925.88   29.725  3.3131 31.247  3.2383 -1.522375      4.632865  
1 1 1 -6  -18 22 o 28.231  2.0800 7737.70    1126.04   7767.88    1640.01   7710.77    1548.83   28.197  3.0607 28.110  2.8944 0.8745575E-01  4.212554  
1 1 1 -6  -18 23 o 52.629  2.5041 26805.60   2537.77   26774.28   3552.16   26838.26   3626.90   52.539  3.5212 52.598  3.5921 -0.5821991E-01 5.030152  
1 1 1 -6  -18 24 f 9.9449  3.4758 842.950    821.968   601.344    1230.71   1037.51    1104.40   10.526  4.1370 11.261  4.0204 -0.7343540     5.768735  
1 1 1 -6  -18 25 o 46.389  2.4974 20839.22   2229.09   25815.47   3141.68   15794.44   3163.24   51.609  3.1674 40.232  4.1298 11.37638       5.204600  
1 1 1 -6  -18 26 o 33.500  2.2772 10886.31   1464.44   11858.07   1928.12   9561.49    2251.30   34.925  2.8844 31.236  3.8108 3.688425       4.779377  
1 1 1 -6  -18 27 o 32.376  2.5430 10183.83   1577.24   12490.31   2247.94   7947.35    2213.56   35.815  3.2867 28.388  4.1611 7.427156       5.302568  
1 1 1 -6  -18 28 o 46.065  2.5012 20550.42   2216.75   23564.80   3123.64   17491.91   3146.41   49.290  3.3005 42.384  3.8873 6.906410       5.099436  
1 1 1 -6  -18 29 o 9.9179  3.6282 757.594    906.312   1343.04    1272.37   154.624    1291.28   12.475  4.3266 9.7974  4.0917 2.677142       5.954977  
1 1 1 -6  -18 30 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -17 1  o 54.979  2.4385 29244.82   2582.65   29244.82   2582.65   0.0000     0.0000    54.979  2.4385 ?       ?      0.000000       2.438488  
1 1 1 -6  -17 2  o 40.414  2.2722 15821.00   1766.26   15821.00   1766.26   0.0000     0.0000    40.414  2.2722 ?       ?      0.000000       2.272189  
1 1 1 -6  -17 3  o 68.264  2.6254 45064.11   3454.67   45064.11   3454.67   0.0000     0.0000    68.264  2.6254 ?       ?      0.000000       2.625379  
1 1 1 -6  -17 4  o 63.992  2.5634 39604.15   3161.50   39604.15   3161.50   0.0000     0.0000    63.992  2.5634 ?       ?      0.000000       2.563423  
1 1 1 -6  -17 5  o 52.920  2.3966 27097.72   2442.96   27097.72   2442.96   0.0000     0.0000    52.920  2.3966 ?       ?      0.000000       2.396585  
1 1 1 -6  -17 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -17 7  o 94.988  3.1314 87218.44   5736.46   97677.43   7963.69   75939.02   8270.14   100.493 4.1122 88.548  4.8548 11.94414       6.362267  
1 1 1 -6  -17 8  o 43.628  2.3214 18431.57   1948.86   21190.21   2672.01   15296.11   2848.67   46.751  2.9749 39.622  3.7682 7.129021       4.800971  
1 1 1 -6  -17 9  o 19.400  2.3175 3685.92    851.086   4084.96    1157.75   3216.72    1255.41   20.345  3.0398 17.917  3.7487 2.427139       4.826309  
1 1 1 -6  -17 10 o 38.068  2.2782 14043.72   1667.20   18459.17   2302.25   9174.98    2417.54   43.636  2.7459 30.537  4.2114 13.09916       5.027470  
1 1 1 -6  -17 11 o 111.058 3.4275 119210.90  7342.31   131136.20  10265.23  106719.30  10506.14  116.447 4.5736 105.000 5.1973 11.44634       6.923104  
1 1 1 -6  -17 12 o 32.655  2.2374 10344.81   1402.41   11424.82   1938.06   9157.69    2031.89   34.270  2.9573 30.596  3.5018 3.673740       4.583425  
1 1 1 -6  -17 13 o 20.530  1.8773 4103.69    736.069   4356.16    897.876   3586.33    1285.34   21.122  2.2350 18.953  3.6440 2.168997       4.274799  
1 1 1 -6  -17 14 o 53.778  3.3641 28035.55   3476.31   28035.55   3476.31   0.0000     0.0000    53.778  3.3641 ?       ?      0.000000       3.364058  
1 1 1 -6  -17 15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -17 16 o 18.137  2.4508 3234.14    836.488   3890.03    1150.71   2499.17    1218.11   19.834  3.1061 15.784  3.9937 4.049701       5.059388  
1 1 1 -6  -17 17 o 26.132  2.3164 6645.82    1156.89   7901.23    1609.95   5305.44    1663.55   28.450  2.9741 23.129  3.8602 5.321009       4.873046  
1 1 1 -6  -17 18 o 15.674  2.6645 2438.47    777.680   3088.08    1091.92   1769.75    1107.86   17.593  3.3359 13.451  3.9831 4.141549       5.195478  
1 1 1 -6  -17 19 o 12.320  2.7860 1524.29    647.264   1743.04    884.380   1271.95    949.864   13.193  3.4371 11.636  3.7324 1.557611       5.073901  
1 1 1 -6  -17 20 o 40.986  2.3179 16272.95   1827.21   16204.80   2538.74   16346.20   2631.91   40.837  3.2458 41.007  3.3526 -0.1702995     4.666376  
1 1 1 -6  -17 21 o 58.899  2.5088 33558.88   2847.14   33633.66   3968.61   33479.58   4086.92   58.914  3.5039 58.772  3.6183 0.1425056      5.036846  
1 1 1 -6  -17 22 o 36.613  2.0920 12986.56   1473.08   16303.42   1928.53   8340.82    2282.38   41.017  2.4457 29.093  4.1823 11.92419       4.844896  
1 1 1 -6  -17 23 o 29.407  2.5075 8411.20    1410.47   7457.95    1989.36   9374.76    2000.09   27.525  3.8474 30.973  3.3996 -3.447687      5.134184  
1 1 1 -6  -17 24 o 15.556  3.3093 2426.31    963.613   2752.04    1386.75   2122.18    1339.96   16.575  4.2970 14.741  4.3844 1.834039       6.138962  
1 1 1 -6  -17 25 o 37.814  2.4619 13865.86   1788.09   14306.71   2522.19   13420.39   2535.34   38.338  3.4432 37.108  3.5823 1.229572       4.968800  
1 1 1 -6  -17 26 o 68.720  2.7129 45671.53   3593.33   49140.27   5040.48   42086.84   5124.03   71.243  3.6760 65.896  4.0460 5.347328       5.466511  
1 1 1 -6  -17 27 o 28.191  2.4460 7731.98    1318.53   8486.16    1787.17   6831.12    1953.24   29.473  3.1907 26.303  3.9685 3.169624       5.092112  
1 1 1 -6  -17 28 o 24.959  2.5435 6077.89    1208.90   6950.42    1645.84   5055.64    1781.47   26.629  3.2688 22.512  4.2535 4.117237       5.364446  
1 1 1 -6  -17 29 o 18.514  3.1099 3400.50    1072.55   3357.84    1564.52   3438.33    1473.22   18.285  4.4689 18.502  4.2172 -0.2172871     6.144588  
1 1 1 -6  -17 30 o 13.880  4.3915 1826.72    1318.59   0.0000     0.0000    1826.72    1318.59   ?       ?      13.880  4.3915 0.000000       4.391452  
1 1 1 -6  -16 1  f 42.348  2.2775 17366.41   1855.76   17366.41   1855.76   0.0000     0.0000    42.348  2.2775 ?       ?      0.000000       2.277537  
1 1 1 -6  -16 2  o 71.436  2.6755 49345.33   3684.59   49345.33   3684.59   0.0000     0.0000    71.436  2.6755 ?       ?      0.000000       2.675525  
1 1 1 -6  -16 3  o 175.569 4.7981 297864.69  16253.10  297864.69  16253.10  0.0000     0.0000    175.569 4.7981 ?       ?      0.000000       4.798067  
1 1 1 -6  -16 4  o 66.466  2.5898 42722.25   3317.87   42722.25   3317.87   0.0000     0.0000    66.466  2.5898 ?       ?      0.000000       2.589782  
1 1 1 -6  -16 5  o 102.526 3.2282 101601.80  6383.96   101601.80  6383.96   0.0000     0.0000    102.526 3.2282 ?       ?      0.000000       3.228244  
1 1 1 -6  -16 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -16 7  o 94.220  4.3124 85899.65   7825.89   85899.65   7825.89   0.0000     0.0000    94.220  4.3124 ?       ?      0.000000       4.312368  
1 1 1 -6  -16 8  o 47.080  2.4427 21460.60   2213.33   29482.97   3093.95   13051.83   3167.59   55.180  2.9137 36.477  4.5986 18.70318       5.443940  
1 1 1 -6  -16 9  o 41.228  2.4042 16468.56   1905.94   23106.06   2696.10   9837.93    2694.71   48.833  2.8715 31.596  4.5470 17.23708       5.377803  
1 1 1 -6  -16 10 o 117.050 3.6292 132423.09  8193.95   178023.91  11483.83  85129.55   11695.03  135.710 4.3875 93.669  6.5055 42.04130       7.846788  
1 1 1 -6  -16 11 o 44.291  2.3838 18997.18   2031.52   24781.45   2850.13   13023.42   2896.44   50.575  2.9306 36.486  4.1864 14.08921       5.110248  
1 1 1 -6  -16 12 o 115.420 4.9041 128868.50  10906.36  128868.50  10906.36  0.0000     0.0000    115.420 4.9041 ?       ?      0.000000       4.904098  
1 1 1 -6  -16 13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -16 14 o 67.239  3.7848 43794.41   4894.78   0.0000     0.0000    43794.41   4894.78   ?       ?      67.239  3.7848 0.000000       3.784756  
1 1 1 -6  -16 15 o 123.999 3.6872 148601.50  8819.94   157585.80  12359.51  139278.70  12590.25  127.650 5.0234 119.976 5.4481 7.674339       7.410548  
1 1 1 -6  -16 16 f 27.812  2.3058 7520.19    1227.33   8384.60    1702.88   6585.75    1770.51   29.309  3.0533 25.861  3.6461 3.447372       4.755642  
1 1 1 -6  -16 17 o 54.578  2.4508 28820.96   2576.56   30314.48   3576.99   27210.39   3714.50   55.932  3.3266 52.959  3.6543 2.973213       4.941663  
1 1 1 -6  -16 18 o 27.858  1.9138 7529.05    1023.36   7166.35    1249.84   8266.81    1782.56   27.136  2.4100 29.081  3.2283 -1.945194      4.028672  
1 1 1 -6  -16 19 o 45.030  2.3498 19633.31   2036.36   19289.88   2830.19   20001.95   2932.22   44.573  3.3115 45.388  3.3692 -0.8154335     4.724203  
1 1 1 -6  -16 20 o 71.574  2.6850 49536.24   3704.78   46395.96   5167.32   52857.91   5314.48   69.208  3.8817 73.893  3.7363 -4.684250      5.387715  
1 1 1 -6  -16 21 f 26.965  2.3156 7072.85    1194.21   7608.00    1664.63   6505.36    1714.20   27.893  3.1450 25.713  3.5463 2.179331       4.739996  
1 1 1 -6  -16 22 o 20.647  2.0745 4157.78    815.950   4978.46    1033.66   2800.88    1329.11   22.578  2.4077 16.703  4.1411 5.875572       4.790178  
1 1 1 -6  -16 23 o 53.195  2.2224 27371.92   2278.04   27329.95   3585.08   27400.34   2950.19   53.085  3.5169 53.191  2.8827 -0.1067772     4.547367  
1 1 1 -6  -16 24 o 7.1666  3.1263 -176.2208  815.092   -871.8013  1069.61   787.153    1258.78   7.1772  3.3117 11.042  4.2263 -3.864475      5.369221  
1 1 1 -6  -16 25 f 8.7407  3.4450 404.841    855.540   -75.0313   1152.06   994.882    1277.47   8.8374  3.7851 11.594  4.2960 -2.756428      5.725612  
1 1 1 -6  -16 26 o 48.290  2.1653 22562.60   2014.15   22044.03   3232.61   22891.67   2575.10   47.649  3.5382 48.612  2.7542 -0.9631767     4.483828  
1 1 1 -6  -16 27 o 64.163  2.6528 39821.48   3280.04   42397.71   4599.50   37155.57   4678.87   66.164  3.6133 61.907  3.9339 4.257839       5.341535  
1 1 1 -6  -16 28 o 22.755  2.7967 5075.26    1203.17   4771.77    1739.50   5353.62    1665.95   21.853  4.2749 23.239  3.8466 -1.385073      5.750713  
1 1 1 -6  -16 29 o 15.943  3.4419 2549.75    1028.69   2974.34    1555.28   2219.55    1371.55   17.251  4.5888 15.047  4.4256 2.203296       6.375202  
1 1 1 -6  -16 30 o 9.9568  3.7301 705.277    968.238   372.657    1482.76   952.546    1278.44   10.858  4.4448 11.493  4.2901 -0.6349831     6.177496  
1 1 1 -6  -16 31 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -15 1  o 126.746 3.7489 155255.00  9166.16   155255.00  9166.16   0.0000     0.0000    126.746 3.7489 ?       ?      0.000000       3.748885  
1 1 1 -6  -15 2  o 56.041  2.4587 30383.87   2654.49   30383.87   2654.49   0.0000     0.0000    56.041  2.4587 ?       ?      0.000000       2.458701  
1 1 1 -6  -15 3  o 8.7008  2.5803 740.088    464.638   740.088    464.638   0.0000     0.0000    8.7008  2.5803 ?       ?      0.000000       2.580259  
1 1 1 -6  -15 4  o 105.855 3.3169 108306.10  6772.33   108306.10  6772.33   0.0000     0.0000    105.855 3.3169 ?       ?      0.000000       3.316890  
1 1 1 -6  -15 5  o 65.854  2.5893 41940.93   3286.66   41940.93   3286.66   0.0000     0.0000    65.854  2.5893 ?       ?      0.000000       2.589337  
1 1 1 -6  -15 6  o 154.397 6.2000 230556.50  18449.04  0.0000     0.0000    230556.50  18449.04  ?       ?      154.397 6.2000 0.000000       6.199966  
1 1 1 -6  -15 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -15 8  o 91.953  3.0768 81736.52   5456.04   91793.75   7623.55   71176.13   7811.92   97.416  4.0612 85.725  4.7371 11.69130       6.239670  
1 1 1 -6  -15 9  o 29.740  2.4252 8597.08    1380.80   12159.66   2001.43   5361.27    1907.44   35.363  2.9577 23.177  4.4228 12.18561       5.320624  
1 1 1 -6  -15 10 o 99.207  3.2510 95138.05   6220.19   126730.90  8722.58   62448.55   8872.69   114.494 3.9508 80.213  5.7662 34.28156       6.989850  
1 1 1 -6  -15 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -15 12 o 81.856  4.1186 64863.82   6489.87   0.0000     0.0000    64863.82   6489.87   ?       ?      81.856  4.1186 0.000000       4.118621  
1 1 1 -6  -15 13 o 94.424  3.0816 86184.63   5611.90   85514.50   7830.29   86892.34   8047.00   94.007  4.3247 94.759  4.4094 -0.7519989     6.176178  
1 1 1 -6  -15 14 o 47.046  2.3580 21425.35   2135.49   21399.49   2951.75   21453.75   3093.30   46.962  3.2752 47.011  3.4308 -0.4869461E-01 4.743094  
1 1 1 -6  -15 15 o 85.671  2.9102 70951.93   4807.88   64980.61   6700.46   77289.34   6902.79   81.923  4.2497 89.377  4.0094 -7.453018      5.842503  
1 1 1 -6  -15 16 o 47.712  2.3782 22035.56   2184.43   23899.16   3028.16   20013.59   3154.20   49.648  3.1749 45.381  3.6292 4.266956       4.821925  
1 1 1 -6  -15 17 o 21.690  2.1067 4585.41    871.339   4700.07    1100.35   4392.61    1426.82   21.902  2.6556 21.027  3.6458 0.8751583      4.510432  
1 1 1 -6  -15 18 o 94.886  3.0978 87028.67   5668.96   88976.32   7924.09   84986.79   8113.49   95.897  4.2896 93.708  4.4965 2.188675       6.214407  
1 1 1 -6  -15 19 o 35.663  2.3002 12332.43   1575.79   12886.24   2190.29   11738.23   2268.77   36.395  3.1471 34.697  3.4307 1.698574       4.655565  
1 1 1 -6  -15 20 o 75.814  2.7610 55574.20   4035.63   56257.60   5631.37   54852.69   5786.26   76.233  3.8374 75.264  3.9952 0.9685364      5.539642  
1 1 1 -6  -15 21 o 40.572  1.9534 15931.30   1526.05   18679.67   2588.99   14467.99   1889.12   43.875  3.0749 38.624  2.5468 5.250931       3.992690  
1 1 1 -6  -15 22 o 52.725  2.1155 26886.58   2149.70   27843.61   2709.48   25260.66   3531.61   53.634  2.6238 51.020  3.6076 2.614571       4.460808  
1 1 1 -6  -15 23 o 57.838  2.2912 32352.78   2554.17   38090.08   3350.75   24395.54   3946.11   62.746  2.7721 50.095  4.1152 12.65045       4.961745  
1 1 1 -6  -15 24 f 14.600  3.3902 2141.43    937.521   2040.17    1349.05   2236.02    1303.82   14.518  4.4176 15.039  4.2832 -0.5205564     6.153134  
1 1 1 -6  -15 25 o 17.311  3.1514 2984.05    1014.72   2941.32    1454.43   3024.56    1416.37   17.128  4.3802 17.355  4.2585 -0.2265015     6.109090  
1 1 1 -6  -15 26 o 62.352  2.4064 37596.91   2892.21   39720.26   4422.38   36010.00   3823.14   64.036  3.5904 60.981  3.2582 3.055313       4.848392  
1 1 1 -6  -15 27 o 31.887  2.2066 9865.27    1350.48   10716.55   2194.98   9346.74    1713.10   33.132  3.4825 30.977  2.8972 2.154577       4.530112  
1 1 1 -6  -15 28 o 77.683  2.8511 58348.70   4270.00   63238.32   5986.40   53284.46   6092.36   80.835  3.8458 74.162  4.2719 6.673027       5.747935  
1 1 1 -6  -15 29 o 30.348  2.5530 8956.03    1482.41   9358.19    2110.38   8564.33    2082.76   30.922  3.6013 29.547  3.7332 1.375376       5.187107  
1 1 1 -6  -15 30 f 9.8393  3.6061 741.654    895.938   598.935    1251.53   891.677    1283.16   10.587  4.1685 11.359  4.2858 -0.7721710     5.978657  
1 1 1 -6  -15 31 o 43.322  3.5607 18244.50   2952.75   0.0000     0.0000    18244.50   2952.75   ?       ?      43.322  3.5607 0.000000       3.560731  
1 1 1 -6  -14 1  o 151.259 4.2484 221097.70  12397.90  221097.70  12397.90  0.0000     0.0000    151.259 4.2484 ?       ?      0.000000       4.248423  
1 1 1 -6  -14 2  o 99.251  3.1776 95216.36   6082.88   95216.36   6082.88   0.0000     0.0000    99.251  3.1776 ?       ?      0.000000       3.177649  
1 1 1 -6  -14 3  o 101.355 3.2083 99295.45   6272.04   99295.45   6272.04   0.0000     0.0000    101.355 3.2083 ?       ?      0.000000       3.208333  
1 1 1 -6  -14 4  o 42.046  2.2901 17121.62   1852.59   17121.62   1852.59   0.0000     0.0000    42.046  2.2901 ?       ?      0.000000       2.290141  
1 1 1 -6  -14 5  o 24.249  2.2275 5725.68    1031.46   5725.68    1031.46   0.0000     0.0000    24.249  2.2275 ?       ?      0.000000       2.227454  
1 1 1 -6  -14 6  o 65.319  2.6131 41264.55   3289.59   45725.11   4542.86   36347.20   4769.80   68.728  3.4335 61.219  4.0574 7.509731       5.315197  
1 1 1 -6  -14 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -14 8  o 64.556  3.5890 40366.30   4456.81   40366.30   4456.81   0.0000     0.0000    64.556  3.5890 ?       ?      0.000000       3.588956  
1 1 1 -6  -14 9  o 55.470  3.4111 29823.00   3636.44   29823.00   3636.44   0.0000     0.0000    55.470  3.4111 ?       ?      0.000000       3.411116  
1 1 1 -6  -14 10 o 26.303  3.2418 6781.72    1611.90   0.0000     0.0000    6781.72    1611.90   ?       ?      26.303  3.2418 0.000000       3.241791  
1 1 1 -6  -14 11 o 144.581 4.1260 202009.91  11508.68  209471.00  16164.17  194339.20  16389.64  147.176 5.6978 141.740 6.0011 5.436295       8.275170  
1 1 1 -6  -14 12 o 81.326  2.8587 63942.74   4482.76   67458.30   6248.90   60215.43   6434.34   83.493  3.8861 78.855  4.2408 4.638016       5.752087  
1 1 1 -6  -14 13 o 43.024  2.3277 17926.21   1926.87   18969.46   2668.34   16789.38   2785.45   44.211  3.1458 41.551  3.5039 2.660332       4.708821  
1 1 1 -6  -14 14 o 118.879 3.5725 136585.00  8192.40   139819.00  11480.18  133229.20  11694.41  120.230 4.9549 117.349 5.1730 2.881844       7.163145  
1 1 1 -6  -14 15 o 100.616 3.2553 97856.66   6317.17   103880.20  8924.08   91806.72   8943.62   103.625 4.4699 97.391  4.7697 6.233978       6.536778  
1 1 1 -6  -14 16 o 21.489  2.3997 4514.59    978.893   3410.40    1355.61   5717.71    1415.03   18.443  3.9265 24.135  3.1080 -5.691788      5.007716  
1 1 1 -6  -14 17 o 60.980  2.5251 35968.67   2967.25   33254.66   4121.80   38888.25   4275.06   58.571  3.6623 63.364  3.5072 -4.793850      5.070831  
1 1 1 -6  -14 18 o 82.606  2.8854 65970.98   4596.04   72761.69   6415.00   58809.05   6588.01   86.721  3.8399 77.917  4.3960 8.804405       5.836915  
1 1 1 -6  -14 19 o 33.042  2.3050 10593.28   1461.58   11238.26   2033.25   9903.65    2102.46   33.971  3.1345 31.836  3.4760 2.134575       4.680587  
1 1 1 -6  -14 20 o 93.375  3.0484 84279.36   5489.69   91042.89   7766.03   77524.34   7761.15   97.012  4.1548 89.489  4.5053 7.522980       6.128655  
1 1 1 -6  -14 21 o 128.448 3.7731 159450.80  9349.30   162182.09  13123.57  156636.00  13322.49  129.492 5.2588 127.248 5.4338 2.244431       7.561817  
1 1 1 -6  -14 22 o 49.925  2.4106 24124.06   2317.38   25953.23   3224.81   22170.82   3332.39   51.742  3.2436 47.779  3.6389 3.963333       4.874648  
1 1 1 -6  -14 23 o 68.045  2.4751 44768.26   3247.16   41672.91   4274.03   48994.11   4993.89   65.607  3.3848 71.138  3.6472 -5.531105      4.975811  
1 1 1 -6  -14 24 o 26.776  2.3928 6978.22    1224.30   5708.14    1610.68   8716.19    1884.15   24.052  3.5763 29.860  3.3236 -5.808393      4.882251  
1 1 1 -6  -14 25 o 63.966  2.4540 39567.20   3025.83   38120.47   3983.53   41540.36   4652.19   62.745  3.2990 65.486  3.6936 -2.740471      4.952384  
1 1 1 -6  -14 26 o 49.010  2.2230 23241.49   2098.59   22975.11   2689.79   23655.91   3354.93   48.694  2.8731 49.369  3.5424 -0.6751900     4.561041  
1 1 1 -6  -14 27 o 23.567  2.3541 5416.58    1057.11   5674.10    1554.26   5194.92    1442.01   23.995  3.4534 22.953  3.3519 1.042105       4.812600  
1 1 1 -6  -14 28 o 60.899  2.4289 35867.84   2850.81   35587.20   3757.56   36248.48   4376.05   60.623  3.2211 61.156  3.7228 -0.5337486     4.922893  
1 1 1 -6  -14 29 o 14.846  3.4400 2214.00    966.902   1738.64    1428.95   2615.46    1313.18   13.810  4.5876 16.157  4.1778 -2.346926      6.204886  
1 1 1 -6  -14 30 o 70.636  2.5924 48242.60   3530.34   52272.91   5273.87   44970.32   4752.10   73.482  3.7286 68.148  3.6238 5.334351       5.199468  
1 1 1 -6  -14 31 o 63.598  2.6679 39125.24   3269.50   44780.14   4576.18   33228.86   4672.86   68.010  3.4959 58.514  4.1623 9.495258       5.435672  
1 1 1 -6  -13 1  o 73.284  2.6976 51928.56   3811.35   51928.56   3811.35   0.0000     0.0000    73.284  2.6976 ?       ?      0.000000       2.697628  
1 1 1 -6  -13 2  o 139.560 4.0133 188226.30  10805.31  188226.30  10805.31  0.0000     0.0000    139.560 4.0133 ?       ?      0.000000       4.013265  
1 1 1 -6  -13 3  o 203.587 5.4385 400507.00  21363.56  400507.00  21363.56  0.0000     0.0000    203.587 5.4385 ?       ?      0.000000       5.438544  
1 1 1 -6  -13 4  o 62.797  2.5321 38140.23   3064.44   38140.23   3064.44   0.0000     0.0000    62.797  2.5321 ?       ?      0.000000       2.532060  
1 1 1 -6  -13 5  o 28.738  2.1951 8020.96    1209.01   8020.96    1209.01   0.0000     0.0000    28.738  2.1951 ?       ?      0.000000       2.195071  
1 1 1 -6  -13 6  o 101.547 3.2359 99672.16   6337.72   100830.00  8833.22   98443.75   9098.45   102.088 4.4914 100.862 4.6838 1.226349       6.489252  
1 1 1 -6  -13 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -13 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -13 9  o 97.870  3.1491 92586.43   5944.37   89514.68   8312.00   95802.13   8504.52   96.178  4.4874 99.508  4.4367 -3.329803      6.310406  
1 1 1 -6  -13 10 o 42.320  1.8715 17327.31   1525.77   17508.84   1846.67   16936.82   2708.46   42.522  2.2568 41.744  3.3888 0.7788467      4.071554  
1 1 1 -6  -13 11 o 96.556  3.1128 90118.04   5796.87   80526.75   8103.65   100169.40  8295.75   91.204  4.6158 101.764 4.2304 -10.55950      6.261166  
1 1 1 -6  -13 12 o 146.361 4.1652 207015.30  11761.16  214625.30  16528.39  199210.00  16739.19  148.976 5.7558 143.506 6.0536 5.470291       8.353106  
1 1 1 -6  -13 13 o 78.646  2.8056 59800.72   4254.41   59423.48   5937.39   60198.79   6099.15   78.349  3.9367 78.855  4.0183 -0.5066147     5.625307  
1 1 1 -6  -13 14 o 133.786 3.8870 172975.59  10032.22  176681.59  14088.69  169163.59  14288.82  135.160 5.4084 132.240 5.6078 2.919876       7.790897  
1 1 1 -6  -13 15 o 82.828  2.8870 66326.23   4611.03   71793.66   6438.41   60569.05   6606.81   86.140  3.8803 79.081  4.3427 7.058723       5.823716  
1 1 1 -6  -13 16 o 107.837 3.3526 112397.90  6973.59   117551.80  9765.53   107034.90  9961.68   110.240 4.5971 105.169 4.9183 5.070389       6.732260  
1 1 1 -6  -13 17 o 70.606  2.6636 48206.55   3625.50   46779.41   5058.80   49713.61   5198.52   69.500  3.7833 71.654  3.7700 -2.153488      5.341026  
1 1 1 -6  -13 18 o 92.386  3.0445 82505.17   5424.49   81109.42   7579.73   83970.52   7766.45   91.550  4.2991 93.153  4.3290 -1.602806      6.101048  
1 1 1 -6  -13 19 o 48.789  2.4016 23040.89   2255.92   26143.31   3136.09   19714.06   3247.53   51.938  3.1413 45.027  3.7692 6.911404       4.906586  
1 1 1 -6  -13 20 o 73.694  2.7314 52511.54   3880.60   55454.07   5410.33   49393.74   5569.12   75.691  3.7126 71.406  4.0552 4.284782       5.497970  
1 1 1 -6  -13 21 o 72.637  2.7106 51017.58   3795.63   51533.43   5290.60   50470.46   5448.54   72.957  3.7678 72.190  3.9229 0.7666397      5.439220  
1 1 1 -6  -13 22 o 32.673  2.2940 10358.67   1438.26   8635.63    2000.67   12201.55   2069.08   29.693  3.5598 35.416  3.0550 -5.723137      4.691000  
1 1 1 -6  -13 23 o 46.304  2.3632 20757.03   2106.21   18333.45   2927.77   23356.66   3032.24   43.431  3.5208 49.077  3.2171 -5.645596      4.769251  
1 1 1 -6  -13 24 o 59.978  2.5356 34798.05   2930.38   38349.78   4082.26   31022.32   4209.02   62.930  3.3713 56.548  3.8777 6.382038       5.138284  
1 1 1 -6  -13 25 o 69.105  2.6929 46181.94   3587.01   44497.02   5011.25   47952.26   5136.67   67.775  3.8444 70.368  3.7939 -2.593109      5.401241  
1 1 1 -6  -13 26 o 53.713  2.5172 27920.11   2603.89   27275.84   3640.13   28595.24   3726.29   53.028  3.5754 54.301  3.5732 -1.273247      5.054861  
1 1 1 -6  -13 27 f 29.806  2.1886 8624.77    1251.04   8336.18    2014.93   8805.81    1595.91   29.154  3.6592 30.070  2.7796 -0.9165668     4.595210  
1 1 1 -6  -13 28 o 55.542  2.5477 29850.44   2725.48   30787.71   3814.01   28872.38   3896.13   56.356  3.5220 54.555  3.7203 1.801373       5.122975  
1 1 1 -6  -13 29 o 21.981  4.0095 4812.01    1639.38   0.0000     0.0000    4812.01    1639.38   ?       ?      21.981  4.0095 0.000000       4.009544  
1 1 1 -6  -13 30 o 20.945  2.7318 4307.94    1078.67   5967.49    1605.56   2942.65    1456.28   24.617  3.4736 17.132  4.3839 7.484976       5.593276  
1 1 1 -6  -13 31 o 11.446  3.7005 1223.47    932.490   1222.09    1497.29   1224.34    1191.85   12.680  4.6593 11.981  4.1855 0.6988077      6.263221  
1 1 1 -6  -13 32 o 53.611  2.9320 27836.36   3024.07   0.0000     0.0000    27836.36   3024.07   ?       ?      53.611  2.9320 0.000000       2.931978  
1 1 1 -6  -12 1  o 77.991  2.7895 58808.83   4194.67   58808.83   4194.67   0.0000     0.0000    77.991  2.7895 ?       ?      0.000000       2.789484  
1 1 1 -6  -12 2  o 135.368 3.9183 177091.91  10232.57  177091.91  10232.57  0.0000     0.0000    135.368 3.9183 ?       ?      0.000000       3.918271  
1 1 1 -6  -12 3  o 96.410  3.1199 89845.87   5801.28   89845.87   5801.28   0.0000     0.0000    96.410  3.1199 ?       ?      0.000000       3.119926  
1 1 1 -6  -12 4  o 119.012 3.5664 136890.00  8187.57   136890.00  8187.57   0.0000     0.0000    119.012 3.5664 ?       ?      0.000000       3.566355  
1 1 1 -6  -12 5  o 218.518 8.1869 461723.31  34487.80  461723.31  34487.80  0.0000     0.0000    218.518 8.1869 ?       ?      0.000000       8.186871  
1 1 1 -6  -12 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -12 7  o 136.381 3.9979 179754.70  10518.20  211234.80  14765.64  147324.59  14986.78  147.814 5.1806 123.359 6.3118 24.45549       8.165626  
1 1 1 -6  -12 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -12 9  o 103.792 4.5844 104226.20  9166.53   104226.20  9166.53   0.0000     0.0000    103.792 4.5844 ?       ?      0.000000       4.584404  
1 1 1 -6  -12 10 o 18.184  2.3520 3246.30    806.649   4343.96    1148.65   2178.24    1133.06   21.011  2.9088 14.760  3.9123 6.250538       4.875197  
1 1 1 -6  -12 11 o 172.081 4.7283 286151.00  15698.45  287154.31  22096.17  285128.31  22307.27  172.320 6.6523 171.706 6.7402 0.6133118      9.470131  
1 1 1 -6  -12 12 o 175.321 4.7991 297023.50  16233.70  295765.19  22858.78  298304.00  23058.36  174.883 6.7811 175.632 6.8111 -0.7489471     9.611178  
1 1 1 -6  -12 13 o 139.556 4.0005 188215.50  10770.60  182767.00  15136.21  193804.09  15329.48  137.459 5.7143 141.560 5.6185 -4.100464      8.013780  
1 1 1 -6  -12 14 o 74.557  2.7400 53747.40   3938.50   54605.51   5498.16   52843.02   5644.48   75.104  3.8031 73.870  3.9712 1.234001       5.498600  
1 1 1 -6  -12 15 o 30.770  1.8144 9174.05    1073.39   9454.42    1292.85   8552.01    1925.72   31.216  2.1578 29.561  3.4372 1.655367       4.058428  
1 1 1 -6  -12 16 o 67.012  2.4324 43419.09   3142.64   43374.89   4119.93   43480.59   4859.90   66.946  3.1959 66.998  3.7713 -0.5178070E-01 4.943329  
1 1 1 -6  -12 17 o 104.721 3.3276 105999.90  6721.23   102337.20  9563.74   109574.50  9447.84   102.834 4.8292 106.426 4.6077 -3.591721      6.674733  
1 1 1 -6  -12 18 o 90.189  2.9985 78629.80   5215.42   73725.13   7286.47   83782.33   7468.33   87.271  4.3369 93.055  4.1663 -5.783897      6.013900  
1 1 1 -6  -12 19 o 22.915  2.1017 5113.02    919.711   7207.09    1538.39   3948.28    1147.32   27.157  2.9823 19.990  3.0700 7.166868       4.280086  
1 1 1 -6  -12 20 o 121.165 3.6319 141886.91  8488.90   152515.30  11904.18  130890.30  12108.66  125.581 4.9180 116.301 5.4059 9.279549       7.308255  
1 1 1 -6  -12 21 o 55.373  2.4620 29666.14   2626.26   28596.15   3650.52   30814.04   3781.10   54.307  3.4994 56.382  3.4896 -2.075695      4.941965  
1 1 1 -6  -12 22 o 32.717  2.3217 10387.61   1457.39   12940.79   2027.88   7660.17    2095.94   36.493  2.9013 27.881  4.0076 8.612238       4.947550  
1 1 1 -6  -12 23 o 75.186  2.7660 54658.70   4009.34   60395.50   5595.45   48605.34   5747.75   79.001  3.6776 70.823  4.2215 8.178337       5.598773  
1 1 1 -6  -12 24 o 93.562  3.0796 84619.42   5556.87   85614.92   7774.28   83579.54   7945.72   94.064  4.2909 92.930  4.4402 1.134209       6.174783  
1 1 1 -6  -12 25 o 33.190  2.2165 10684.63   1412.60   10209.58   1815.39   11413.70   2248.97   32.384  2.9346 34.207  3.4516 -1.823063      4.530458  
1 1 1 -6  -12 26 o 68.768  2.3790 45718.56   3154.65   43400.23   4468.56   48021.99   4454.17   66.952  3.4678 70.445  3.2831 -3.492691      4.775410  
1 1 1 -6  -12 27 o 124.410 3.7007 149588.50  8881.47   146835.09  12470.99  152422.20  12651.56  123.203 5.2535 125.530 5.2302 -2.327232      7.413119  
1 1 1 -6  -12 28 o 28.600  2.5657 7961.59    1402.02   9074.49    1982.44   6847.99    1983.06   30.463  3.4292 26.328  4.0281 4.135067       5.290064  
1 1 1 -6  -12 29 o 47.923  2.1731 22221.85   2005.93   22806.86   3230.16   21854.63   2559.19   48.475  3.4735 47.492  2.8028 0.9837151      4.463245  
1 1 1 -6  -12 30 o 22.141  2.8353 4810.94    1184.52   5976.75    1697.70   3705.03    1653.50   24.607  3.6857 19.204  4.5320 5.403677       5.841566  
1 1 1 -6  -12 31 o 53.345  2.5402 27540.57   2609.44   28208.82   3646.94   26839.57   3735.25   53.935  3.5205 52.591  3.7013 1.343403       5.108235  
1 1 1 -6  -12 32 o 42.200  2.1873 17242.19   1776.54   19254.64   2275.74   14102.42   2842.55   44.576  2.6556 38.014  3.9286 6.562027       4.741940  
1 1 1 -6  -11 1  o 132.594 3.8603 169909.09  9874.50   169909.09  9874.50   0.0000     0.0000    132.594 3.8603 ?       ?      0.000000       3.860320  
1 1 1 -6  -11 2  o 35.880  2.2412 12479.73   1545.23   12479.73   1545.23   0.0000     0.0000    35.880  2.2412 ?       ?      0.000000       2.241194  
1 1 1 -6  -11 3  o 182.333 4.9526 321256.31  17423.18  321256.31  17423.18  0.0000     0.0000    182.333 4.9526 ?       ?      0.000000       4.952613  
1 1 1 -6  -11 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -11 5  o 35.471  3.2946 12254.28   2231.08   0.0000     0.0000    12254.28   2231.08   ?       ?      35.471  3.2946 0.000000       3.294569  
1 1 1 -6  -11 6  o 41.046  2.2835 16318.78   1802.98   15670.53   2492.84   17029.86   2610.86   40.154  3.2422 41.869  3.2545 -1.715294      4.593837  
1 1 1 -6  -11 7  o 79.954  2.8246 61805.11   4354.62   56462.98   6080.01   67431.73   6239.81   76.356  4.1386 83.476  3.8812 -7.120010      5.673810  
1 1 1 -6  -11 8  o 119.741 3.5913 138572.20  8295.32   136223.09  11643.54  140993.59  11821.19  118.666 5.0926 120.730 5.0815 -2.064201      7.194165  
1 1 1 -6  -11 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -11 10 o 192.765 5.1911 359062.41  19307.22  350623.59  27202.12  367629.50  27408.10  190.411 7.4116 194.985 7.2914 -4.574356      10.39696  
1 1 1 -6  -11 11 o 327.239 8.3866 1034700.00 52956.86  1029306.00 74782.43  1040125.00 75002.69  326.275 11.888 327.989 11.861 -1.713531      16.79281  
1 1 1 -6  -11 12 o 99.286  3.1806 95284.72   6090.78   85237.00   8572.10   105529.70  8655.84   93.834  4.7458 104.453 4.3002 -10.61890      6.404259  
1 1 1 -6  -11 13 o 58.379  2.2483 32957.39   2530.00   36697.94   3978.17   30417.03   3278.42   61.557  3.3591 56.043  3.0405 5.513832       4.530819  
1 1 1 -6  -11 14 o 53.300  3.3988 27543.76   3480.33   27543.76   3480.33   0.0000     0.0000    53.300  3.3988 ?       ?      0.000000       3.398822  
1 1 1 -6  -11 15 o 131.890 3.9881 168120.00  10146.34  175170.00  13731.21  159641.09  15058.67  134.584 5.2934 128.436 6.0885 6.148773       8.067813  
1 1 1 -6  -11 16 o 64.834  2.5869 40653.31   3232.54   38990.16   4508.34   42413.04   4637.40   63.437  3.6960 66.175  3.6428 -2.737953      5.189415  
1 1 1 -6  -11 17 o 62.966  2.3652 38337.19   2871.02   34560.23   3726.33   43854.42   4503.71   59.738  3.2421 67.302  3.4769 -7.564144      4.753951  
1 1 1 -6  -11 18 o 191.760 5.4442 355358.19  20141.13  314001.41  30850.93  386078.91  26589.50  180.109 8.8971 199.839 6.9001 -19.72910      11.25918  
1 1 1 -6  -11 19 f 97.115  3.1332 91163.99   5868.68   97230.99   8251.92   84954.81   8348.05   100.256 4.2718 93.684  4.6285 6.571732       6.298509  
1 1 1 -6  -11 20 o 83.505  2.8899 67412.76   4653.33   67588.46   6494.57   67227.40   6670.58   83.566  4.0362 83.336  4.1579 0.2300034      5.794766  
1 1 1 -6  -11 21 o 81.982  2.8664 64977.52   4531.18   66008.85   6322.97   63888.73   6496.68   82.584  3.9762 81.235  4.1549 1.349152       5.750970  
1 1 1 -6  -11 22 f 88.697  2.9953 76051.85   5123.37   81742.01   7158.34   70075.73   7336.00   91.919  4.0424 85.071  4.4811 6.847412       6.035003  
1 1 1 -6  -11 23 o 106.496 3.3865 109624.10  6956.03   109555.40  9926.81   109690.30  9750.19   106.406 4.8434 106.476 4.7537 -0.6971741E-01 6.786460  
1 1 1 -6  -11 24 o 121.480 3.6210 142624.59  8485.41   137914.41  11902.96  147491.80  12099.82  119.398 5.1744 123.486 5.0847 -4.087463      7.254538  
1 1 1 -6  -11 25 o 87.520  2.8974 74044.25   4890.42   75066.31   7011.58   73076.02   6824.41   88.073  4.1339 86.898  4.0779 1.175392       5.806732  
1 1 1 -6  -11 26 o 120.975 3.6263 141442.91  8462.47   138170.00  11875.86  144819.00  12061.78  119.510 5.1577 122.358 5.1157 -2.848755      7.264470  
1 1 1 -6  -11 27 o 103.694 3.2839 103930.90  6567.95   99335.57   9203.88   108699.10  9375.46   101.317 4.7169 106.000 4.5908 -4.683075      6.582102  
1 1 1 -6  -11 28 o 25.134  2.4221 6156.63    1161.15   7560.17    1535.41   4281.56    1774.68   27.831  2.8992 20.653  4.5705 7.177670       5.412499  
1 1 1 -6  -11 29 o 74.005  2.7852 52959.11   3973.50   53694.32   5556.23   52189.51   5684.72   74.469  3.8768 73.407  4.0254 1.061806       5.588652  
1 1 1 -6  -11 30 o 21.258  2.8895 4443.73    1155.55   5577.20    1657.85   3372.74    1611.51   23.745  3.7387 18.330  4.5687 5.415092       5.903493  
1 1 1 -6  -11 31 o 72.387  2.7713 50670.41   3867.02   52263.14   5403.28   48998.02   5536.76   73.470  3.8213 71.119  4.0480 2.350975       5.566714  
1 1 1 -6  -11 32 o 34.742  2.4173 11711.48   1611.74   12830.95   2198.40   10410.48   2369.96   36.315  3.1663 32.610  3.8365 3.704826       4.974382  
1 1 1 -6  -10 1  o 85.809  2.9447 71182.52   4872.58   71182.52   4872.58   0.0000     0.0000    85.809  2.9447 ?       ?      0.000000       2.944704  
1 1 1 -6  -10 2  o 99.618  3.1941 95922.06   6137.03   95922.06   6137.03   0.0000     0.0000    99.618  3.1941 ?       ?      0.000000       3.194139  
1 1 1 -6  -10 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -10 4  o 110.405 3.4037 117811.40  7248.58   117811.40  7248.58   0.0000     0.0000    110.405 3.4037 ?       ?      0.000000       3.403727  
1 1 1 -6  -10 5  o 71.644  2.7070 49634.51   3738.67   49088.79   5216.40   50210.94   5361.11   71.199  3.8076 72.007  3.8695 -0.8081970     5.428683  
1 1 1 -6  -10 6  o 70.823  2.6973 48503.64   3682.39   49852.00   5131.72   47072.39   5287.13   71.756  3.7158 69.709  3.9434 2.047180       5.418315  
1 1 1 -6  -10 7  o 185.595 5.0599 332853.50  18118.77  352841.91  25534.58  312583.41  25713.97  191.031 6.9329 179.768 7.4227 11.26291       10.15685  
1 1 1 -6  -10 8  o 101.960 3.2537 100485.40  6398.52   111048.40  8982.75   89605.53   9116.49   107.152 4.3500 96.205  4.9232 10.94617       6.569603  
1 1 1 -6  -10 9  o 91.151  4.3407 80409.34   7619.14   0.0000     0.0000    80409.34   7619.14   ?       ?      91.151  4.3407 0.000000       4.340745  
1 1 1 -6  -10 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -10 11 o 125.019 3.6845 151051.70  8886.03   137158.00  12475.48  165359.41  12660.04  119.058 5.4403 130.766 5.0225 -11.70814      7.404170  
1 1 1 -6  -10 12 o 81.410  2.8514 64075.35   4476.01   62085.30   6255.91   66162.59   6406.86   80.082  4.0583 82.678  4.0247 -2.595970      5.715550  
1 1 1 -6  -10 13 o 123.341 3.7729 147034.91  8976.27   162264.70  12240.07  129313.90  13203.30  129.539 4.9016 115.572 5.9355 13.96778       7.697794  
1 1 1 -6  -10 14 o 130.992 3.9511 165838.30  9983.70   151410.59  14679.58  178255.20  13618.26  125.073 6.0958 135.770 5.2035 -10.69673      8.014674  
1 1 1 -6  -10 15 o 99.041  3.1623 94814.60   6040.86   91171.12   8487.68   98554.77   8599.54   97.063  4.5406 100.930 4.4226 -3.867401      6.338479  
1 1 1 -6  -10 16 o 74.890  2.7425 54228.19   3959.69   52408.45   5533.21   56138.30   5668.94   73.568  3.9086 76.150  3.8675 -2.582123      5.498575  
1 1 1 -6  -10 17 o 142.391 4.0622 195937.41  11159.11  191163.70  15693.63  200819.30  15870.59  140.583 5.7928 144.099 5.7143 -3.515717      8.136964  
1 1 1 -6  -10 18 o 79.402  4.0500 61037.00   6189.82   0.0000     0.0000    61037.00   6189.82   ?       ?      79.402  4.0500 0.000000       4.049981  
1 1 1 -6  -10 19 o 132.016 3.9861 168441.09  10150.94  189064.30  13726.93  143554.00  15079.39  139.835 5.0916 121.759 6.4357 18.07617       8.206257  
1 1 1 -6  -10 20 o 113.341 3.5310 124163.20  7719.38   137000.50  10614.04  109748.70  11247.14  119.024 4.6264 106.469 5.4885 12.55457       7.178297  
1 1 1 -6  -10 21 o 70.876  2.5501 48568.70   3484.72   40266.59   4626.10   59458.70   5298.28   64.468  3.7316 78.392  3.5086 -13.92398      5.122049  
1 1 1 -6  -10 22 o 81.460  2.8562 64153.96   4486.40   64185.67   6260.25   64120.48   6432.71   81.433  3.9929 81.385  4.1060 0.4709625E-01  5.727385  
1 1 1 -6  -10 23 o 124.170 3.6760 149010.20  8805.38   146295.50  12349.06  151817.91  12558.98  122.978 5.2115 125.282 5.2022 -2.304062      7.363575  
1 1 1 -6  -10 24 o 32.476  1.8590 10217.55   1161.04   11054.26   2020.02   9804.79    1418.81   33.689  3.1411 31.780  2.3279 1.908552       3.909629  
1 1 1 -6  -10 25 o 40.762  1.9577 16081.25   1536.62   14705.46   1876.15   18884.82   2678.22   38.944  2.5079 44.110  3.1650 -5.166439      4.038158  
1 1 1 -6  -10 26 o 35.388  2.4455 12149.96   1660.99   12418.97   2320.70   11867.41   2378.35   35.700  3.4073 34.874  3.5823 0.8266983      4.943922  
1 1 1 -6  -10 27 o 94.325  3.1124 86004.63   5661.76   84374.65   7926.08   87702.85   8090.32   93.373  4.4079 95.201  4.4124 -1.827583      6.236933  
1 1 1 -6  -10 28 o 84.404  2.9491 68873.97   4799.64   72405.76   6708.98   65171.39   6869.29   86.500  4.0272 82.039  4.3513 4.461418       5.928934  
1 1 1 -6  -10 29 f 74.114  2.6704 53108.95   3815.97   50577.52   5137.17   56225.23   5699.79   72.279  3.6925 76.208  3.8856 -3.929123      5.360306  
1 1 1 -6  -10 30 o 48.935  2.2324 23170.56   2104.13   27548.14   3374.87   20386.87   2691.23   53.311  3.2941 45.847  3.0570 7.464119       4.494037  
1 1 1 -6  -10 31 o 38.221  2.4883 14165.64   1826.72   15767.72   2563.24   12512.19   2604.01   40.273  3.3253 35.793  3.8264 4.479446       5.069462  
1 1 1 -6  -10 32 o 41.806  3.4825 16993.73   2786.19   16993.73   2786.19   0.0000     0.0000    41.806  3.4825 ?       ?      0.000000       3.482548  
1 1 1 -6  -9  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -9  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -9  3  o 107.925 3.3631 112581.60  7000.98   112581.60  7000.98   0.0000     0.0000    107.925 3.3631 ?       ?      0.000000       3.363077  
1 1 1 -6  -9  4  o 59.365  2.5041 34090.40   2864.44   34090.40   2864.44   0.0000     0.0000    59.365  2.5041 ?       ?      0.000000       2.504130  
1 1 1 -6  -9  5  o 25.966  2.2217 6557.87    1103.36   9101.23    1538.95   3867.64    1582.76   30.588  2.6308 19.632  4.2944 10.95566       5.036123  
1 1 1 -6  -9  6  o 75.809  2.7780 55568.44   4060.25   53086.33   5676.21   58169.16   5810.25   74.040  3.9844 77.517  3.8937 -3.477921      5.571036  
1 1 1 -6  -9  7  o 120.788 3.6160 141005.70  8425.35   131391.59  11844.11  150854.41  11987.67  116.530 5.2767 124.892 4.9802 -8.361496      7.255715  
1 1 1 -6  -9  8  o 358.892 9.1515 1244541.00 63377.03  1217492.00 89552.87  1271681.00 89704.65  354.844 13.091 362.675 12.828 -7.830811      18.32796  
1 1 1 -6  -9  9  o 255.389 6.6928 630235.81  32981.10  678857.81  46574.12  581328.00  46710.81  264.992 9.1144 245.165 9.8860 19.82733       13.44641  
1 1 1 -6  -9  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -9  11 o 305.029 13.557 900196.88  79661.34  900196.88  79661.34  0.0000     0.0000    305.029 13.557 ?       ?      0.000000       13.55701  
1 1 1 -6  -9  12 o 119.998 3.5871 139168.09  8303.56   129829.00  11663.89  148764.91  11823.75  115.836 5.2275 124.024 4.9464 -8.187714      7.196768  
1 1 1 -6  -9  13 o 85.971  3.9674 71520.85   6569.31   0.0000     0.0000    71520.85   6569.31   ?       ?      85.971  3.9674 0.000000       3.967420  
1 1 1 -6  -9  14 o 113.601 3.5365 124734.90  7749.23   143988.30  10678.42  103315.50  11263.07  122.029 4.5391 103.283 5.6685 18.74587       7.261896  
1 1 1 -6  -9  15 o 130.957 3.9336 165747.30  9936.96   145599.30  14606.78  183105.20  13557.75  122.639 6.1873 137.610 5.1105 -14.97163      8.024959  
1 1 1 -6  -9  16 o 84.252  2.8974 68623.73   4707.38   64503.57   6586.75   72925.13   6730.05   81.624  4.1926 86.811  4.0253 -5.186150      5.812118  
1 1 1 -6  -9  17 o 119.032 3.6671 136943.70  8419.75   140946.59  11527.36  132365.80  12327.51  120.715 4.9552 116.953 5.4732 3.761734       7.383072  
1 1 1 -6  -9  18 o 178.393 4.8657 307525.31  16747.41  305241.31  23591.47  309845.69  23778.47  177.662 6.8890 178.999 6.8915 -1.336838      9.744271  
1 1 1 -6  -9  19 o 197.807 5.3144 378093.09  20283.17  381028.31  28583.20  375115.69  28787.36  198.505 7.4694 196.952 7.5827 1.552734       10.64372  
1 1 1 -6  -9  20 o 104.594 3.3009 105741.70  6659.19   91976.61   9466.91   119223.20  9368.88   97.467  5.0466 111.031 4.3779 -13.56377      6.680919  
1 1 1 -6  -9  21 o 123.082 3.7639 146418.50  8936.08   136209.91  12164.20  158386.50  13170.79  118.650 5.3222 127.962 5.3414 -9.311958      7.540346  
1 1 1 -6  -9  22 o 106.104 3.3423 108817.30  6840.13   108855.80  9488.47   108775.70  9869.60   106.074 4.6431 106.027 4.8328 0.4762268E-01  6.701820  
1 1 1 -6  -9  23 o 180.569 5.1755 315096.19  18029.22  283439.41  27469.33  339054.00  23896.70  171.126 8.3370 187.268 6.6180 -16.14221      10.64445  
1 1 1 -6  -9  24 o 71.051  2.6862 48815.12   3679.20   48661.52   5126.60   48978.25   5283.29   70.890  3.7581 71.115  3.8614 -0.2254486     5.388307  
1 1 1 -6  -9  25 o 91.897  3.0454 81635.04   5397.21   80781.05   7545.62   82529.66   7723.08   91.364  4.2885 92.348  4.3426 -0.9831772     6.103230  
1 1 1 -6  -9  26 o 17.137  2.2881 2886.12    738.352   3010.04    946.866   2693.87    1179.39   17.420  2.9176 16.375  3.8025 1.044830       4.792845  
1 1 1 -6  -9  27 o 83.502  2.9241 67409.96   4708.07   67046.28   6580.21   67791.41   6739.06   83.226  4.1067 83.685  4.1831 -0.4585342     5.862067  
1 1 1 -6  -9  28 o 89.831  3.0390 78010.01   5264.61   79297.88   7362.80   76662.77   7530.60   90.523  4.2233 88.995  4.3952 1.528427       6.095448  
1 1 1 -6  -9  29 o 44.743  1.9233 19366.72   1658.05   18209.33   2389.40   20441.64   2302.69   43.331  2.8716 45.937  2.6063 -2.606052      3.878010  
1 1 1 -6  -9  30 o 65.088  2.6619 40975.40   3338.89   41524.22   4662.91   40397.90   4783.20   65.472  3.7029 64.567  3.8536 0.9057465      5.344292  
1 1 1 -6  -9  31 o 36.275  3.2153 12805.81   2229.18   12805.81   2229.18   0.0000     0.0000    36.275  3.2153 ?       ?      0.000000       3.215349  
1 1 1 -6  -9  32 o 17.118  2.2322 2877.53    720.389   2562.93    897.189   3448.43    1208.59   16.031  3.0084 18.595  3.4938 -2.563808      4.610515  
1 1 1 -6  -8  1  o 36.193  2.2517 12698.08   1566.07   12698.08   1566.07   0.0000     0.0000    36.193  2.2517 ?       ?      0.000000       2.251687  
1 1 1 -6  -8  2  o 210.431 5.6072 427887.09  22766.53  427887.09  22766.53  0.0000     0.0000    210.431 5.6072 ?       ?      0.000000       5.607169  
1 1 1 -6  -8  3  o 52.242  2.4152 26409.84   2430.11   26409.84   2430.11   0.0000     0.0000    52.242  2.4152 ?       ?      0.000000       2.415198  
1 1 1 -6  -8  4  o 54.091  2.4361 28309.02   2538.26   28309.02   2538.26   0.0000     0.0000    54.091  2.4361 ?       ?      0.000000       2.436126  
1 1 1 -6  -8  5  o 130.836 3.8555 165437.20  9731.14   174506.00  13695.91  156191.41  13828.89  134.329 5.2898 127.057 5.6500 7.271408       7.739794  
1 1 1 -6  -8  6  o 320.958 8.2671 995370.19  51199.68  1033914.00 72322.82  956645.81  72492.05  327.021 11.469 314.530 11.956 12.49075       16.56796  
1 1 1 -6  -8  7  o 69.278  2.6721 46412.31   3568.34   47290.38   5001.50   45501.98   5092.52   69.883  3.7193 68.537  3.8631 1.345901       5.362572  
1 1 1 -6  -8  8  o 278.084 7.1891 747206.38  38576.07  686935.88  54490.30  807763.12  54619.53  266.511 10.608 289.063 9.7984 -22.55258      14.44101  
1 1 1 -6  -8  9  o 146.326 4.1635 206916.91  11753.53  208796.00  16564.96  205011.80  16679.62  146.932 5.8494 145.589 5.9449 1.343582       8.340098  
1 1 1 -6  -8  10 o 285.426 10.475 787719.69  57640.76  0.0000     0.0000    787719.69  57640.76  ?       ?      285.426 10.475 0.000000       10.47475  
1 1 1 -6  -8  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -8  12 o 399.665 10.973 1543544.00 84616.98  1426540.00 134197.30 1620764.00 109020.70 383.935 18.150 409.462 13.807 -25.52707      22.80488  
1 1 1 -6  -8  13 o 106.951 3.3272 110557.40  6863.83   105210.30  9634.35   116068.70  9781.15   104.273 4.7972 109.539 4.6342 -5.266541      6.669991  
1 1 1 -6  -8  14 o 157.357 4.3847 239282.70  13311.60  226355.20  18739.92  252449.00  18912.15  152.975 6.3572 161.577 6.0716 -8.602295      8.790806  
1 1 1 -6  -8  15 o 234.692 6.1732 532226.50  27954.95  530735.62  39443.06  533731.31  39626.10  234.281 8.7330 234.942 8.7488 -0.6605988     12.36154  
1 1 1 -6  -8  16 o 138.738 3.9918 186016.91  10684.13  187583.09  15029.23  184416.80  15191.34  139.266 5.5995 138.080 5.7092 1.186798       7.996812  
1 1 1 -6  -8  17 o 151.311 4.4852 221269.09  13091.95  211919.09  19614.29  228781.50  17581.67  147.984 6.8821 153.811 5.9300 -5.826797      9.084483  
1 1 1 -6  -8  18 o 101.050 3.2230 98699.20   6281.69   104118.70  8809.76   93093.95   8959.42   103.746 4.4071 98.074  4.7445 5.672554       6.475523  
1 1 1 -6  -8  19 o 118.423 3.6503 135544.59  8338.30   126012.20  12092.32  144185.91  11513.26  114.104 5.5038 122.099 4.8926 -7.995033      7.364011  
1 1 1 -6  -8  20 o 218.018 5.7696 459290.69  24270.80  446939.50  34215.86  471799.41  34433.37  214.983 8.2566 220.896 8.0853 -5.912994      11.55609  
1 1 1 -6  -8  21 o 139.531 3.9803 188144.91  10714.61  171315.30  15045.97  205460.80  15261.82  133.069 5.8693 145.768 5.4309 -12.69960      7.996449  
1 1 1 -6  -8  22 o 188.673 5.1094 343982.00  18599.74  351885.19  26189.36  335938.81  26420.18  190.765 7.1213 186.377 7.3547 4.387817       10.23744  
1 1 1 -6  -8  23 o 115.683 3.5040 129340.80  7819.11   129099.20  10956.93  129591.60  11161.68  115.523 4.9225 115.740 5.0055 -0.2169418     7.020400  
1 1 1 -6  -8  24 o 105.025 3.3364 106616.60  6758.40   102199.90  9613.25   110932.90  9503.32   102.764 4.8577 107.085 4.6061 -4.321152      6.694287  
1 1 1 -6  -8  25 o 130.646 3.9612 164966.00  9982.88   165363.30  13514.75  164488.80  14809.82  130.754 5.3635 130.384 5.8969 0.3698425      7.971190  
1 1 1 -6  -8  26 o 69.551  2.6647 46778.08   3572.52   45631.46   4976.69   47997.13   5131.48   68.640  3.7688 70.401  3.7882 -1.760963      5.343630  
1 1 1 -6  -8  27 o 35.509  2.4431 12232.76   1665.13   12208.42   2325.46   12258.37   2385.37   35.390  3.4461 35.455  3.5307 -0.6468964E-01 4.933689  
1 1 1 -6  -8  28 f 12.807  3.4605 1636.50    876.015   1707.78    1249.49   1567.59    1228.52   13.445  4.2774 13.011  4.2505 0.4334412      6.030187  
1 1 1 -6  -8  29 o 57.717  2.3542 32220.01   2618.56   30315.82   3398.95   35000.40   4107.17   55.943  3.1589 60.101  3.5545 -4.157837      4.755346  
1 1 1 -6  -8  30 o 70.319  3.7548 47883.33   5080.60   47883.33   5080.60   0.0000     0.0000    70.319  3.7548 ?       ?      0.000000       3.754814  
1 1 1 -6  -8  31 o 35.222  2.3113 12031.05   1563.47   12097.83   2159.38   11957.47   2266.68   35.250  3.2071 35.026  3.3934 0.2243309      4.669132  
1 1 1 -6  -8  32 o 43.726  1.9850 18499.66   1671.81   17521.76   2039.63   20501.76   2918.42   42.525  2.4945 45.959  3.3103 -3.434280      4.144958  
1 1 1 -6  -7  1  o 169.204 4.6958 276666.31  15329.47  276666.31  15329.47  0.0000     0.0000    169.204 4.6958 ?       ?      0.000000       4.695766  
1 1 1 -6  -7  2  o 63.923  2.5884 39520.25   3188.77   39520.25   3188.77   0.0000     0.0000    63.923  2.5884 ?       ?      0.000000       2.588443  
1 1 1 -6  -7  3  o 214.947 5.7173 446444.81  23711.78  446444.81  23711.78  0.0000     0.0000    214.947 5.7173 ?       ?      0.000000       5.717284  
1 1 1 -6  -7  4  o 215.334 5.7261 448054.59  23791.20  448054.59  23791.20  0.0000     0.0000    215.334 5.7261 ?       ?      0.000000       5.726116  
1 1 1 -6  -7  5  o 186.452 7.1708 336184.31  25772.44  336184.31  25772.44  0.0000     0.0000    186.452 7.1708 ?       ?      0.000000       7.170811  
1 1 1 -6  -7  6  o 142.975 4.1070 197551.00  11328.25  197391.91  15951.11  197712.91  16090.94  142.859 5.7937 142.973 5.8400 -0.1143951     8.226309  
1 1 1 -6  -7  7  o 381.960 9.7226 1409664.00 71659.80  1393903.00 101273.80 1425468.00 101410.80 379.689 13.835 383.975 13.698 -4.285461      19.46851  
1 1 1 -6  -7  8  o 128.315 3.7830 159122.00  9364.17   159464.50  13196.58  158774.80  13289.77  128.398 5.3336 128.117 5.3833 0.2805176      7.578078  
1 1 1 -6  -7  9  o 152.443 4.2897 224573.91  12616.39  210284.00  17793.32  239022.09  17891.62  147.439 6.2633 157.222 5.9031 -9.783173      8.606730  
1 1 1 -6  -7  10 o 176.917 4.8554 302459.41  16573.46  322588.31  23381.75  282134.19  23495.48  182.658 6.6395 170.785 7.1394 11.87296       9.749571  
1 1 1 -6  -7  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -7  12 o 239.492 8.8952 554602.00  41069.56  554602.00  41069.56  0.0000     0.0000    239.492 8.8952 ?       ?      0.000000       8.895168  
1 1 1 -6  -7  13 o 76.239  2.7732 56199.29   4076.32   56568.38   5708.29   55815.22   5822.99   76.441  3.8795 75.924  3.9853 0.5173798      5.561719  
1 1 1 -6  -7  14 o 178.081 5.1238 306475.31  17602.89  276863.59  26793.70  328962.09  23348.83  169.130 8.2279 184.458 6.5649 -15.32864      10.52599  
1 1 1 -6  -7  15 o 190.017 5.1329 348901.81  18818.48  347543.31  26526.49  350278.31  26701.08  189.577 7.2588 190.322 7.2780 -0.7448578     10.27909  
1 1 1 -6  -7  16 o 69.619  2.6527 46869.02   3560.00   41973.43   4975.00   52006.45   5096.40   65.813  3.9322 73.300  3.6114 -7.486427      5.338918  
1 1 1 -6  -7  17 o 263.198 7.3821 669431.81  37485.44  633416.88  58620.75  694346.12  48756.66  255.844 11.897 267.990 9.4355 -12.14590      15.18440  
1 1 1 -6  -7  18 o 108.221 3.3598 113199.10  7013.47   116268.70  9841.81   110031.90  9997.12   109.633 4.6590 106.637 4.8673 2.995697       6.737717  
1 1 1 -6  -7  19 o 68.806  3.7098 45847.00   4911.32   45847.00   4911.32   0.0000     0.0000    68.806  3.7098 ?       ?      0.000000       3.709815  
1 1 1 -6  -7  20 o 50.280  2.0670 24452.53   2002.77   25272.17   3255.10   23953.23   2540.57   51.051  3.3196 49.735  2.6547 1.315853       4.250576  
1 1 1 -6  -7  21 o 135.896 4.0912 178488.30  10724.83  178537.80  14452.13  178427.50  16000.11  135.865 5.5195 135.797 6.1167 0.6762695E-01  8.238882  
1 1 1 -6  -7  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -7  23 o 120.231 3.6042 139709.70  8359.25   143986.70  11718.18  135278.00  11928.13  122.011 4.9836 118.246 5.2364 3.764580       7.228866  
1 1 1 -6  -7  24 o 16.450  2.4447 2670.05    753.043   3003.96    991.917   2215.78    1156.96   17.381  3.0671 14.889  3.9566 2.492607       5.006208  
1 1 1 -6  -7  25 o 99.962  3.1950 96585.97   6159.92   94931.04   8618.08   98314.62   8807.92   99.050  4.5172 100.802 4.5362 -1.752495      6.401726  
1 1 1 -6  -7  26 o 57.882  3.4857 32467.86   3878.29   32467.86   3878.29   0.0000     0.0000    57.882  3.4857 ?       ?      0.000000       3.485678  
1 1 1 -6  -7  27 o 23.372  2.5549 5337.58    1134.43   6671.73    1685.22   4232.01    1534.07   26.061  3.4317 20.583  4.0034 5.478199       5.272935  
1 1 1 -6  -7  28 o 70.936  2.7235 48660.58   3724.13   47607.52   5195.75   49773.20   5340.67   70.111  3.8522 71.691  3.8718 -1.580597      5.461714  
1 1 1 -6  -7  29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -7  30 f 53.719  2.4598 27923.52   2545.07   27300.63   3530.93   28597.07   3671.75   53.059  3.4648 54.306  3.5200 -1.246918      4.939133  
1 1 1 -6  -7  31 o 51.261  2.0933 25415.70   2067.92   25719.31   2577.14   24866.79   3465.19   51.544  2.5973 50.621  3.5674 0.9227066      4.412778  
1 1 1 -6  -7  32 o 23.008  2.3700 5165.64    1038.02   4371.00    1430.16   6050.27    1508.97   20.971  3.6646 24.823  3.2237 -3.852219      4.880739  
1 1 1 -6  -6  1  o 357.567 9.1184 1235369.00 62914.56  1235369.00 62914.56  0.0000     0.0000    357.567 9.1184 ?       ?      0.000000       9.118399  
1 1 1 -6  -6  2  o 174.072 4.7804 292810.81  16054.95  292810.81  16054.95  0.0000     0.0000    174.072 4.7804 ?       ?      0.000000       4.780361  
1 1 1 -6  -6  3  o 132.168 3.8624 168819.59  9847.96   168819.59  9847.96   0.0000     0.0000    132.168 3.8624 ?       ?      0.000000       3.862391  
1 1 1 -6  -6  4  f 102.306 3.2540 101166.80  6420.95   101166.80  6420.95   0.0000     0.0000    102.306 3.2540 ?       ?      0.000000       3.254038  
1 1 1 -6  -6  5  o 185.561 7.1501 332979.59  25575.06  332979.59  25575.06  0.0000     0.0000    185.561 7.1501 ?       ?      0.000000       7.150124  
1 1 1 -6  -6  6  o 119.821 5.1036 138885.09  11782.60  138885.09  11782.60  0.0000     0.0000    119.821 5.1036 ?       ?      0.000000       5.103554  
1 1 1 -6  -6  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -6  8  f 199.418 5.3588 384274.81  20619.10  373264.81  29111.55  395358.19  29208.30  196.461 7.6877 202.208 7.4926 -5.746597      10.73498  
1 1 1 -6  -6  9  o 172.520 4.7470 287613.91  15800.80  286767.81  22299.27  288467.19  22392.42  172.201 6.7183 172.711 6.7264 -0.5099640     9.506855  
1 1 1 -6  -6  10 o 360.387 9.1972 1254936.00 63959.07  1253282.00 90395.95  1256593.00 90507.72  360.032 13.023 360.508 13.021 -0.4759216     18.41578  
1 1 1 -6  -6  11 o 117.823 5.0706 134294.91  11510.58  0.0000     0.0000    134294.91  11510.58  ?       ?      117.823 5.0706 0.000000       5.070574  
1 1 1 -6  -6  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -6  13 o 137.955 4.1482 183935.30  11039.19  187329.50  14895.10  179799.00  16442.96  139.174 5.5530 136.313 6.2629 2.861359       8.370185  
1 1 1 -6  -6  14 o 195.013 5.6194 367523.91  21141.31  376147.50  27795.14  355686.69  32564.83  197.234 7.3099 191.723 8.8188 5.510361       11.45449  
1 1 1 -6  -6  15 o 120.469 3.6021 140262.30  8370.90   138493.70  11762.63  142077.20  11915.32  119.652 5.1021 121.193 5.1024 -1.540878      7.215669  
1 1 1 -6  -6  16 f 196.788 5.2953 374204.91  20105.91  381964.09  28347.69  366350.41  28521.20  198.752 7.3984 194.633 7.6025 4.118210       10.60820  
1 1 1 -6  -6  17 o 214.197 5.6972 443338.19  23546.11  448472.41  33213.41  438150.69  33385.70  215.362 7.9996 212.860 8.1365 2.501389       11.41037  
1 1 1 -6  -6  18 o 231.896 6.4945 519667.50  29056.33  466327.09  45115.66  557474.31  37982.57  219.499 10.675 240.137 8.2023 -20.63820      13.46230  
1 1 1 -6  -6  19 o 56.975  2.4903 31405.35   2733.45   34953.71   3812.63   27652.39   3921.00   60.075  3.2989 53.377  3.8292 6.698181       5.054289  
1 1 1 -6  -6  20 o 163.574 4.5108 258557.70  14235.74  237508.80  20034.41  280023.50  20231.79  156.693 6.6356 170.182 6.1661 -13.48807      9.058253  
1 1 1 -6  -6  21 o 241.919 6.8336 565570.88  31894.58  541381.38  49655.43  582560.12  41614.03  236.533 10.900 245.466 8.7927 -8.933701      14.00409  
1 1 1 -6  -6  22 o 47.813  2.3665 22128.59   2178.37   18374.88   3022.11   26188.07   3142.79   43.471  3.6330 51.983  3.1453 -8.511497      4.805386  
1 1 1 -6  -6  23 o 132.308 3.8455 169176.50  9815.46   166315.09  13773.83  172128.91  13991.03  131.127 5.4511 133.403 5.4421 -2.276459      7.702641  
1 1 1 -6  -6  24 o 88.506  2.9334 75722.42   5006.97   81920.61   7152.53   69766.38   7011.43   92.019  4.0347 84.892  4.2906 7.126976       5.889633  
1 1 1 -6  -6  25 o 33.343  2.2958 10786.03   1469.30   10716.17   2040.09   10861.33   2117.89   33.157  3.2268 33.373  3.3306 -0.2157326     4.637312  
1 1 1 -6  -6  26 o 104.310 3.2841 105167.60  6607.47   104879.30  9251.17   105467.90  9440.45   104.116 4.6124 104.405 4.6941 -0.2886658     6.580952  
1 1 1 -6  -6  27 o 35.861  2.2786 12467.61   1569.85   12936.33   2203.75   11984.70   2236.84   36.465  3.1605 35.071  3.3430 1.394234       4.600482  
1 1 1 -6  -6  28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -6  29 o 59.224  2.5182 33929.69   2873.59   31092.48   3990.57   36985.40   4141.38   56.626  3.6689 61.791  3.4846 -5.164780      5.059933  
1 1 1 -6  -6  30 o 35.171  2.2948 11995.35   1550.17   9948.66    2141.70   14247.47   2246.61   31.903  3.5354 38.290  3.0637 -6.386751      4.678192  
1 1 1 -6  -6  31 o 67.295  2.6518 43797.04   3439.53   45181.05   4782.70   42314.44   4950.10   68.307  3.6387 66.083  3.8960 2.223457       5.331000  
1 1 1 -6  -6  32 o 56.976  2.5038 31407.06   2748.28   29801.18   3809.58   33149.80   3968.59   55.439  3.5773 58.486  3.5301 -3.046963      5.025788  
1 1 1 -6  -5  1  o 280.210 7.2596 758677.12  39251.69  758677.12  39251.69  0.0000     0.0000    280.210 7.2596 ?       ?      0.000000       7.259583  
1 1 1 -6  -5  2  o 122.227 3.6998 144388.00  8723.19   144388.00  8723.19   0.0000     0.0000    122.227 3.6998 ?       ?      0.000000       3.699807  
1 1 1 -6  -5  3  o 127.180 3.7729 156320.91  9256.34   156320.91  9256.34   0.0000     0.0000    127.180 3.7729 ?       ?      0.000000       3.772875  
1 1 1 -6  -5  4  o 119.325 3.5933 137613.00  8271.07   137613.00  8271.07   0.0000     0.0000    119.325 3.5933 ?       ?      0.000000       3.593304  
1 1 1 -6  -5  5  o 153.774 4.3337 228512.30  12856.95  228512.30  12856.95  0.0000     0.0000    153.774 4.3337 ?       ?      0.000000       4.333702  
1 1 1 -6  -5  6  o 198.958 5.3624 382505.09  20585.22  378607.00  29052.57  386435.19  29171.58  197.867 7.6172 199.907 7.5699 -2.039917      10.73891  
1 1 1 -6  -5  7  o 148.088 4.2222 211929.50  12062.68  220176.20  16998.12  203563.09  17120.95  150.890 5.8443 145.065 6.1251 5.824707       8.465985  
1 1 1 -6  -5  8  o 297.196 7.6823 853443.31  44055.60  881318.50  62253.58  825477.62  62354.60  301.922 10.694 292.174 11.071 9.747955       15.39220  
1 1 1 -6  -5  9  o 17.007  2.2947 2843.49    734.448   3003.21    1032.91   2680.17    1044.52   17.361  3.1986 16.355  3.4172 1.005825       4.680631  
1 1 1 -6  -5  10 o 271.267 9.9755 711509.88  52170.20  711509.88  52170.20  0.0000     0.0000    271.267 9.9755 ?       ?      0.000000       9.975530  
1 1 1 -6  -5  11 o 435.238 11.032 1830339.00 92650.20  1863471.00 130969.30 1797148.00 131085.09 439.028 15.471 431.124 15.771 7.904297       22.09254  
1 1 1 -6  -5  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -5  13 o 138.740 5.6369 186173.00  15071.69  186173.00  15071.69  0.0000     0.0000    138.740 5.6369 ?       ?      0.000000       5.636858  
1 1 1 -6  -5  14 f 41.300  2.3261 16522.80   1847.82   17493.23   2579.05   15499.19   2648.78   42.445  3.1692 39.913  3.4708 2.531734       4.700041  
1 1 1 -6  -5  15 o 206.455 7.7901 412161.41  31003.96  412161.41  31003.96  0.0000     0.0000    206.455 7.7901 ?       ?      0.000000       7.790089  
1 1 1 -6  -5  16 o 96.915  3.1301 90788.34   5850.60   87481.81   8203.13   94211.66   8346.75   95.077  4.4802 98.679  4.3909 -3.601166      6.273122  
1 1 1 -6  -5  17 o 64.477  3.6167 40269.13   4485.36   40269.13   4485.36   0.0000     0.0000    64.477  3.6167 ?       ?      0.000000       3.616657  
1 1 1 -6  -5  18 o 127.483 3.7361 157065.20  9188.23   145590.70  12913.42  168831.00  13076.35  122.670 5.4647 132.129 5.1344 -9.459663      7.498303  
1 1 1 -6  -5  19 o 240.915 6.3069 560823.88  29318.05  541094.50  41369.00  580731.62  41555.59  236.547 9.0726 245.080 8.7942 -8.533325      12.63529  
1 1 1 -6  -5  20 o 150.499 4.5178 218907.59  13115.99  226926.50  19650.22  212464.41  17614.00  153.156 6.6595 148.207 6.1675 4.948883       9.076777  
1 1 1 -6  -5  21 o 141.670 4.0613 193959.20  11099.97  202978.59  15596.93  184702.91  15800.51  144.878 5.5850 138.177 5.9350 6.700775       8.149586  
1 1 1 -6  -5  22 o 37.693  2.3157 13770.83   1677.57   16398.21   2327.98   10932.65   2419.56   41.104  2.9524 33.431  3.8159 7.672432       4.824648  
1 1 1 -6  -5  23 o 97.841  4.5186 92632.48   8514.96   0.0000     0.0000    92632.48   8514.96   ?       ?      97.841  4.5186 0.000000       4.518641  
1 1 1 -6  -5  24 o 115.718 3.5070 129418.90  7828.22   130207.90  10969.57  128600.00  11174.82  116.020 4.9069 115.294 5.0309 0.7252350      7.027698  
1 1 1 -6  -5  25 o 154.538 4.3381 230786.50  12934.10  232579.30  18185.07  228951.00  18399.99  155.079 6.0838 153.857 6.2053 1.221130       8.690137  
1 1 1 -6  -5  26 o 45.323  2.3533 19888.68   2052.73   22426.77   2868.89   17226.21   2938.35   48.093  3.1055 42.079  3.6520 6.013775       4.793846  
1 1 1 -6  -5  27 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -5  28 o 46.354  1.9676 20784.84   1757.35   21263.98   2167.89   19866.60   3001.11   46.865  2.4033 45.227  3.4624 1.638874       4.214722  
1 1 1 -6  -5  29 o 60.577  2.5284 35495.03   2951.33   32498.64   4111.53   38680.11   4239.01   57.896  3.6966 63.195  3.4869 -5.299072      5.081633  
1 1 1 -6  -5  30 o 77.895  2.7006 58660.43   4056.46   54477.43   5449.60   63857.83   6074.55   75.017  3.7737 81.229  3.8836 -6.212074      5.415108  
1 1 1 -6  -5  31 o 24.657  2.3386 5923.20    1100.26   6523.39    1518.08   5259.07    1596.92   25.805  3.1087 23.046  3.7142 2.758989       4.843500  
1 1 1 -6  -5  32 o 32.784  1.8365 10410.90   1158.10   9965.18    1380.65   11468.98   2127.19   32.046  2.2451 34.310  3.2491 -2.263840      3.949276  
1 1 1 -6  -4  1  o 197.952 5.3267 378647.09  20344.85  358934.31  28761.66  398388.31  28782.28  192.645 7.7467 202.987 7.3544 -10.34261      10.68164  
1 1 1 -6  -4  2  o 331.839 8.5036 1063993.00 54450.18  1063993.00 54450.18  0.0000     0.0000    331.839 8.5036 ?       ?      0.000000       8.503555  
1 1 1 -6  -4  3  f 188.697 5.1316 344073.69  18682.95  344073.69  18682.95  0.0000     0.0000    188.697 5.1316 ?       ?      0.000000       5.131611  
1 1 1 -6  -4  4  o 260.401 9.6139 655656.38  48264.35  655656.38  48264.35  0.0000     0.0000    260.401 9.6139 ?       ?      0.000000       9.613920  
1 1 1 -6  -4  5  o 216.523 8.1700 453341.09  34101.85  453341.09  34101.85  0.0000     0.0000    216.523 8.1700 ?       ?      0.000000       8.170041  
1 1 1 -6  -4  6  o 165.134 6.5026 263720.50  20696.90  263720.50  20696.90  0.0000     0.0000    165.134 6.5026 ?       ?      0.000000       6.502643  
1 1 1 -6  -4  7  f 222.301 8.3769 477857.59  35898.36  0.0000     0.0000    477857.59  35898.36  ?       ?      222.301 8.3769 0.000000       8.376860  
1 1 1 -6  -4  8  o 133.591 3.8914 172474.50  10028.91  159908.20  14133.38  185218.91  14233.20  128.561 5.7068 138.395 5.3354 -9.834320      7.812421  
1 1 1 -6  -4  9  o 179.704 4.9088 312062.69  17019.78  306025.50  24026.56  318143.31  24112.88  177.886 7.0076 181.383 6.8963 -3.497360      9.831837  
1 1 1 -6  -4  10 o 97.258  3.1162 91431.72   5845.39   88234.76   8263.59   94633.39   8269.68   95.486  4.4939 98.902  4.3402 -3.415916      6.247594  
1 1 1 -6  -4  11 o 62.883  2.5635 38246.67   3106.60   39808.65   4362.22   36639.23   4425.26   64.110  3.5370 61.485  3.7446 2.625439       5.150953  
1 1 1 -6  -4  12 o 464.982 16.651 2090394.00 149284.30 0.0000     0.0000    2090394.00 149284.30 ?       ?      464.982 16.651 0.000000       16.65138  
1 1 1 -6  -4  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -4  14 o 82.125  2.8697 65204.50   4544.30   62729.36   6373.88   67763.30   6480.67   80.495  4.1138 83.675  4.0222 -3.180054      5.753443  
1 1 1 -6  -4  15 o 326.212 11.860 1028903.00 74589.39  0.0000     0.0000    1028903.00 74589.39  ?       ?      326.212 11.860 0.000000       11.85961  
1 1 1 -6  -4  16 o 247.828 7.0458 593540.88  33687.35  590663.19  52536.07  595550.38  43900.64  247.080 11.038 248.178 9.1754 -1.097977      14.35357  
1 1 1 -6  -4  17 o 101.479 3.2084 99536.94   6279.83   89235.77   8809.10   110181.50  8954.73   96.014  4.7657 106.732 4.3535 -10.71756      6.454849  
1 1 1 -6  -4  18 o 288.454 10.573 804519.00  58797.27  0.0000     0.0000    804519.00  58797.27  ?       ?      288.454 10.573 0.000000       10.57270  
1 1 1 -6  -4  19 o 199.127 5.7373 383196.19  22040.08  375120.41  33889.29  389115.50  29014.22  196.897 8.9357 200.602 7.5026 -3.705475      11.66770  
1 1 1 -6  -4  20 o 183.199 4.9778 324315.09  17594.92  325766.81  24788.45  322841.09  24978.60  183.543 7.0062 182.712 7.0925 0.8305817      9.969416  
1 1 1 -6  -4  21 o 133.991 3.8710 173505.70  10006.33  163632.80  14051.46  183663.70  14252.86  130.057 5.6077 137.811 5.3656 -7.754181      7.761167  
1 1 1 -6  -4  22 o 196.318 5.2602 372419.31  19925.27  357765.91  28063.57  387315.50  28295.03  192.337 7.5700 200.143 7.3329 -7.806122      10.53929  
1 1 1 -6  -4  23 o 99.188  3.1941 95098.07   6110.41   91689.46   8610.55   98555.98   8672.63   97.337  4.5936 100.929 4.4604 -3.592735      6.402847  
1 1 1 -6  -4  24 o 46.464  2.3675 20900.59   2117.39   22023.87   2939.83   19689.79   3052.22   47.650  3.2135 45.018  3.5392 2.632217       4.780449  
1 1 1 -6  -4  25 o 64.340  3.6083 40098.77   4465.49   40098.77   4465.49   0.0000     0.0000    64.340  3.6083 ?       ?      0.000000       3.608271  
1 1 1 -6  -4  26 o 68.575  3.8015 45547.45   5014.70   0.0000     0.0000    45547.45   5014.70   ?       ?      68.575  3.8015 0.000000       3.801476  
1 1 1 -6  -4  27 o 89.545  2.9255 77507.14   5052.22   75111.63   7228.61   79794.83   7064.07   88.094  4.2616 90.815  4.0379 -2.721260      5.870728  
1 1 1 -6  -4  28 o 38.300  2.2550 14213.14   1660.54   11539.83   2298.77   17130.28   2401.31   34.391  3.5103 42.014  2.9789 -7.622585      4.603881  
1 1 1 -6  -4  29 o 20.377  1.9253 4045.33    748.667   4875.58    918.306   2399.69    1292.85   22.367  2.1525 15.513  4.2092 6.854237       4.727617  
1 1 1 -6  -4  30 o 67.725  2.6441 44356.95   3451.63   41530.04   4800.16   47383.54   4966.79   65.471  3.8130 69.954  3.6896 -4.483139      5.305801  
1 1 1 -6  -4  31 o 66.525  2.4317 42791.26   3118.85   42621.38   4063.63   43034.79   4865.28   66.361  3.1801 66.651  3.7955 -0.2896042     4.951630  
1 1 1 -6  -3  1  o 184.370 5.0213 328473.19  17862.18  340187.19  25242.24  316724.41  25279.67  187.568 6.9807 180.964 7.2482 6.603653       10.06310  
1 1 1 -6  -3  2  o 258.897 6.7608 647665.19  33773.96  693977.62  47749.66  601298.69  47777.54  267.926 9.2422 249.345 9.9418 18.58107       13.57418  
1 1 1 -6  -3  3  o 170.184 4.7161 279880.81  15484.96  279880.81  15484.96  0.0000     0.0000    170.184 4.7161 ?       ?      0.000000       4.716058  
1 1 1 -6  -3  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -3  5  o 249.873 6.5359 603301.31  31512.31  603301.31  31512.31  0.0000     0.0000    249.873 6.5359 ?       ?      0.000000       6.535891  
1 1 1 -6  -3  6  o 74.103  3.9099 53170.80   5575.54   53170.80   5575.54   0.0000     0.0000    74.103  3.9099 ?       ?      0.000000       3.909882  
1 1 1 -6  -3  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -3  8  o 120.440 3.7354 140203.70  8677.91   141750.20  12579.37  138799.41  11986.89  121.041 5.3950 119.781 5.1943 1.260147       7.489085  
1 1 1 -6  -3  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -3  10 o 356.640 9.1080 1228978.00 62679.88  1229373.00 88595.01  1228582.00 88690.55  356.581 12.887 356.466 12.905 0.1154785      18.23714  
1 1 1 -6  -3  11 o 369.728 13.354 1321695.00 95197.14  0.0000     0.0000    1321695.00 95197.14  ?       ?      369.728 13.354 0.000000       13.35443  
1 1 1 -6  -3  12 o 192.066 7.3332 356724.69  27150.32  356724.69  27150.32  0.0000     0.0000    192.066 7.3332 ?       ?      0.000000       7.333196  
1 1 1 -6  -3  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -3  14 o 143.754 6.4478 199945.20  17854.84  199945.20  17854.84  0.0000     0.0000    143.754 6.4478 ?       ?      0.000000       6.447832  
1 1 1 -6  -3  15 o 182.790 7.0196 323105.91  24733.61  323105.91  24733.61  0.0000     0.0000    182.790 7.0196 ?       ?      0.000000       7.019613  
1 1 1 -6  -3  16 o 196.750 5.3041 374063.41  20135.36  395478.59  28394.08  352400.31  28558.01  202.246 7.2816 190.880 7.7633 11.36662       10.64380  
1 1 1 -6  -3  17 o 279.878 7.2438 756882.19  39120.17  750352.31  55235.43  763454.31  55413.56  278.572 10.285 280.999 10.228 -2.426910      14.50510  
1 1 1 -6  -3  18 o 105.948 3.3131 108495.90  6770.59   111196.60  9505.50   105714.70  9646.18   107.213 4.6016 104.523 4.7915 2.689682       6.643291  
1 1 1 -6  -3  19 o 257.924 6.7304 642805.12  33495.95  653659.00  47279.63  631867.38  47461.74  260.010 9.4314 255.626 9.6313 4.384094       13.48010  
1 1 1 -6  -3  20 o 150.547 4.2304 219022.59  12287.13  206167.00  17285.88  232151.70  17468.83  145.991 6.1448 154.945 5.8484 -8.954056      8.483074  
1 1 1 -6  -3  21 o 45.799  2.3415 20306.70   2064.13   16706.48   2865.45   24189.87   2975.92   41.438  3.6169 49.955  3.0999 -8.517792      4.763584  
1 1 1 -6  -3  22 o 33.539  2.2789 10912.09   1467.34   9388.10    2035.49   12560.86   2117.18   30.988  3.4603 35.935  3.0804 -4.946835      4.632767  
1 1 1 -6  -3  23 o 203.726 5.4571 401055.91  21450.91  410185.69  30220.03  391784.41  30453.66  205.965 7.6106 201.277 7.8496 4.688522       10.93334  
1 1 1 -6  -3  24 o 196.400 8.7604 373203.31  33143.72  373203.31  33143.72  0.0000     0.0000    196.400 8.7604 ?       ?      0.000000       8.760414  
1 1 1 -6  -3  25 o 26.509  3.2272 6886.10    1618.17   0.0000     0.0000    6886.10    1618.17   ?       ?      26.509  3.2272 0.000000       3.227239  
1 1 1 -6  -3  26 o 35.015  2.2274 11886.83   1498.42   10941.47   2075.69   12915.58   2165.31   33.505  3.2487 36.441  3.1064 -2.935825      4.494858  
1 1 1 -6  -3  27 f 73.302  2.7263 51956.11   3852.75   55579.66   5371.73   48117.42   5528.89   75.779  3.6816 70.473  4.0799 5.305199       5.495413  
1 1 1 -6  -3  28 f 80.136  2.8305 62086.60   4373.60   58839.07   6100.79   65520.28   6273.21   77.955  4.0665 82.278  3.9596 -4.323555      5.675789  
1 1 1 -6  -3  29 o 17.301  2.5028 2950.36    811.979   3203.90    1123.05   2672.65    1175.36   17.924  3.3681 16.311  3.8019 1.613018       5.079251  
1 1 1 -6  -3  30 o 41.841  1.9505 16941.34   1571.75   15263.30   1904.17   20528.95   2784.25   39.679  2.4976 46.001  3.1532 -6.321354      4.022486  
1 1 1 -6  -3  31 o 68.281  2.6524 45087.31   3490.95   41424.75   4855.22   49007.28   5022.94   65.384  3.8623 71.147  3.6681 -5.762238      5.326571  
1 1 1 -6  -2  1  o 171.603 4.7290 284562.09  15657.13  274127.31  22125.62  295028.91  22159.47  168.353 6.8194 174.672 6.5809 -6.319672      9.476906  
1 1 1 -6  -2  2  o 89.415  3.0133 77288.88   5195.85   86527.27   7333.23   67975.46   7362.95   94.577  4.0242 83.778  4.5681 10.79833       6.087816  
1 1 1 -6  -2  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -2  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -2  5  o 174.083 4.7942 292848.59  16102.46  292848.59  16102.46  0.0000     0.0000    174.083 4.7942 ?       ?      0.000000       4.794233  
1 1 1 -6  -2  6  o 310.285 7.9865 930268.50  47817.30  930268.50  47817.30  0.0000     0.0000    310.285 7.9865 ?       ?      0.000000       7.986491  
1 1 1 -6  -2  7  o 231.427 8.6824 517891.50  38735.72  0.0000     0.0000    517891.50  38735.72  ?       ?      231.427 8.6824 0.000000       8.682375  
1 1 1 -6  -2  8  o 217.414 5.7998 456756.81  24330.03  477360.59  34342.40  435995.19  34473.70  222.198 8.0163 212.324 8.4241 9.874252       11.62865  
1 1 1 -6  -2  9  o 244.899 6.4318 579524.50  30392.80  588125.12  42920.65  570874.62  43043.43  246.629 9.0266 242.974 9.1897 3.654922       12.88139  
1 1 1 -6  -2  10 o 248.024 6.4908 594407.62  31063.39  571971.12  43879.45  616948.31  43981.25  243.201 9.3600 252.608 9.0300 -9.406830      13.00584  
1 1 1 -6  -2  11 o 302.956 7.8105 886842.69  45659.07  892563.31  64522.79  881104.81  64620.67  303.833 11.015 301.870 11.104 1.962402       15.64002  
1 1 1 -6  -2  12 o 249.902 6.5374 603440.38  31523.06  598452.50  44531.64  608450.12  44629.21  248.778 9.2852 250.853 9.2281 -2.074371      13.09089  
1 1 1 -6  -2  13 o 109.983 4.9846 117041.90  10559.83  0.0000     0.0000    117041.90  10559.83  ?       ?      109.983 4.9846 0.000000       4.984625  
1 1 1 -6  -2  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -2  15 o 119.831 3.6023 138780.50  8326.86   148283.09  11711.43  129065.50  11841.57  123.824 4.9072 115.490 5.3236 8.334122       7.240270  
1 1 1 -6  -2  16 f 176.158 6.8488 300095.81  23255.17  0.0000     0.0000    300095.81  23255.17  ?       ?      176.158 6.8488 0.000000       6.848824  
1 1 1 -6  -2  17 o 251.277 6.5678 610102.81  31844.42  613352.62  44944.58  606826.88  45125.60  251.862 9.2560 250.513 9.3438 1.348465       13.15223  
1 1 1 -6  -2  18 o 125.243 3.7079 151596.80  8958.39   157368.41  12594.42  145686.30  12745.07  127.558 5.1230 122.713 5.3912 4.845291       7.437053  
1 1 1 -6  -2  19 o 176.527 4.8156 301124.81  16401.53  290420.00  23108.69  311991.59  23282.82  173.288 6.9191 179.625 6.7237 -6.337738      9.647903  
1 1 1 -6  -2  20 o 150.070 4.2170 217635.41  12209.57  202354.41  17176.55  233242.30  17358.78  144.631 6.1637 155.311 5.7976 -10.67940      8.461895  
1 1 1 -6  -2  21 o 265.089 6.8958 679008.81  35272.32  683355.00  49771.91  674623.62  49994.00  265.848 9.7107 264.138 9.8178 1.710114       13.80894  
1 1 1 -6  -2  22 o 118.996 3.5847 136855.41  8228.53   148219.91  11541.69  125107.90  11734.51  123.800 4.8368 113.700 5.3592 10.10040       7.219074  
1 1 1 -6  -2  23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -2  24 o 107.686 3.3457 112082.20  6949.34   115223.60  9730.27   108811.50  9928.44   109.139 4.6270 106.043 4.8610 3.096321       6.711082  
1 1 1 -6  -2  25 o 86.024  2.9343 71539.85   4867.59   73315.63   6798.68   69672.27   6972.21   87.042  4.0557 84.836  4.2693 2.205605       5.888596  
1 1 1 -6  -2  26 o 129.960 5.3506 163362.50  13400.20  163362.50  13400.20  0.0000     0.0000    129.960 5.3506 ?       ?      0.000000       5.350604  
1 1 1 -6  -2  27 o 52.064  2.4117 26230.20   2418.30   28422.95   3360.51   23875.02   3482.75   54.158  3.2276 49.590  3.6625 4.568661       4.881763  
1 1 1 -6  -2  28 o 50.657  2.3846 24833.98   2326.26   24630.74   3233.74   25051.97   3348.94   50.395  3.3416 50.820  3.4324 -0.4249153     4.790358  
1 1 1 -6  -2  29 o 11.645  2.5810 1361.24    565.171   1842.16    787.629   850.797    811.450   13.543  3.0811 9.9430  3.4548 3.600158       4.629162  
1 1 1 -6  -2  30 o 76.704  2.7834 56886.05   4116.24   53524.64   5738.10   60449.63   5908.12   74.344  4.0115 79.027  3.8831 -4.682640      5.583043  
1 1 1 -6  -2  31 o 16.757  2.5196 2772.02    790.151   2335.58    1088.98   3257.27    1148.26   15.250  3.7292 18.070  3.4156 -2.819960      5.056994  
1 1 1 -6  -1  1  o 218.270 5.8024 460357.31  24436.91  463436.19  34547.04  457274.00  34570.98  218.923 8.1857 217.458 8.2469 1.464706       11.61971  
1 1 1 -6  -1  2  o 65.693  2.6080 41737.05   3302.13   43275.01   4656.46   40181.18   4683.48   66.847  3.6205 64.397  3.7826 2.450432       5.236041  
1 1 1 -6  -1  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -1  4  o 233.468 8.7104 527059.12  39204.15  527059.12  39204.15  0.0000     0.0000    233.468 8.7104 ?       ?      0.000000       8.710374  
1 1 1 -6  -1  5  o 197.148 5.3126 375575.69  20208.46  375575.69  20208.46  0.0000     0.0000    197.148 5.3126 ?       ?      0.000000       5.312613  
1 1 1 -6  -1  6  o 69.965  2.6773 47336.50   3610.83   47336.50   3610.83   0.0000     0.0000    69.965  2.6773 ?       ?      0.000000       2.677315  
1 1 1 -6  -1  7  o 194.411 7.4381 365491.31  27874.89  365491.31  27874.89  0.0000     0.0000    194.411 7.4381 ?       ?      0.000000       7.438140  
1 1 1 -6  -1  8  o 103.318 3.2982 103179.70  6572.46   106473.60  9240.69   99807.48   9349.99   104.908 4.5720 101.555 4.7808 3.353203       6.615108  
1 1 1 -6  -1  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -1  10 o 220.840 5.8612 471262.19  24975.10  471828.41  35257.88  470692.09  35382.70  220.896 8.2796 220.628 8.3192 0.2680206      11.73712  
1 1 1 -6  -1  11 o 268.742 6.9857 697851.38  36224.68  686064.31  51175.19  709688.62  51283.86  266.366 9.9659 270.925 9.8179 -4.558990      13.98970  
1 1 1 -6  -1  12 f 203.157 5.4462 398818.59  21348.38  403308.19  30139.80  394298.31  30242.79  204.227 7.6554 201.926 7.7698 2.301743       10.90757  
1 1 1 -6  -1  13 o 110.332 3.4064 117656.40  7249.43   121608.40  10210.69  113639.50  10294.31  112.123 4.7261 108.372 4.9316 3.751808       6.830611  
1 1 1 -6  -1  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -1  15 o 90.068  4.2334 78505.66   7343.00   78505.66   7343.00   0.0000     0.0000    90.068  4.2334 ?       ?      0.000000       4.233403  
1 1 1 -6  -1  16 o 220.106 5.8455 468135.31  24825.55  489484.59  35027.97  446588.31  35189.84  225.004 8.0742 214.889 8.4963 10.11479       11.72092  
1 1 1 -6  -1  17 o 73.078  2.7126 51638.30   3821.60   53975.04   5343.45   49191.53   5467.80   74.672  3.7171 71.263  3.9889 3.408936       5.452333  
1 1 1 -6  -1  18 o 67.045  2.6258 43471.46   3393.30   49170.15   4743.51   37498.86   4856.17   71.276  3.4564 62.185  4.0660 9.091003       5.336609  
1 1 1 -6  -1  19 o 255.272 6.6479 629649.88  32745.10  610165.38  46215.65  649291.88  46402.04  251.195 9.5442 259.144 9.2869 -7.949341      13.31681  
1 1 1 -6  -1  20 o 107.765 3.3883 112248.40  7042.85   119072.20  9764.88   104850.20  10167.51  110.953 4.5670 104.080 5.0737 6.872169       6.826407  
1 1 1 -6  -1  21 o 163.190 4.5303 257349.00  14263.68  264644.31  20069.38  249902.80  20275.98  165.431 6.2933 160.741 6.5454 4.690491       9.080087  
1 1 1 -6  -1  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  -1  23 o 130.805 3.8137 165355.41  9623.71   165049.20  13504.30  165671.41  13718.19  130.629 5.3645 130.873 5.4396 -0.2432709     7.639801  
1 1 1 -6  -1  24 o 119.248 3.5743 137432.50  8222.11   137081.91  11529.21  137795.30  11729.00  119.043 5.0263 119.350 5.1005 -0.3067245     7.160889  
1 1 1 -6  -1  25 o 91.403  3.0284 80759.58   5338.27   80962.02   7466.59   80547.89   7635.15   91.469  4.2384 91.229  4.3461 0.2398071      6.070649  
1 1 1 -6  -1  26 o 30.611  2.2155 9095.48    1300.86   9738.18    1800.52   8393.65    1881.53   31.616  2.9842 29.288  3.3890 2.328539       4.515600  
1 1 1 -6  -1  27 o 30.172  2.2211 8838.02    1285.12   11059.92   1777.15   6402.52    1860.61   33.731  2.7520 25.455  3.9096 8.276066       4.781064  
1 1 1 -6  -1  28 o 23.340  2.1948 5306.57    977.666   5959.47    1328.49   4535.23    1443.97   24.680  2.8389 21.376  3.6273 3.303913       4.606180  
1 1 1 -6  -1  29 o 40.038  2.2773 15528.98   1753.57   13996.54   2423.01   17214.36   2541.05   37.925  3.3424 42.105  3.1478 -4.179741      4.591295  
1 1 1 -6  -1  30 o 85.678  2.9462 70965.92   4867.63   73108.39   6801.34   68716.20   6969.49   86.918  4.0631 84.249  4.2978 2.668892       5.914362  
1 1 1 -6  -1  31 o 47.611  2.3931 21943.51   2193.35   24169.02   3040.85   19529.97   3166.70   49.929  3.1700 44.821  3.6911 5.108200       4.865502  
1 1 1 -6  0   1  o 172.692 4.7558 288185.91  15845.81  286985.09  22390.56  289390.81  22428.20  172.265 6.7434 172.987 6.7263 -0.7222900     9.524538  
1 1 1 -6  0   2  o 70.700  2.6856 48334.70   3660.20   44129.75   5168.28   52565.84   5184.36   67.486  3.9833 73.692  3.6543 -6.206177      5.405594  
1 1 1 -6  0   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  0   4  o 148.871 5.9696 214346.30  17127.94  214346.30  17127.94  0.0000     0.0000    148.871 5.9696 ?       ?      0.000000       5.969636  
1 1 1 -6  0   5  o 101.763 3.2563 100098.40  6391.21   100098.40  6391.21   0.0000     0.0000    101.763 3.2563 ?       ?      0.000000       3.256277  
1 1 1 -6  0   6  o 150.871 4.2688 219967.41  12425.15  219967.41  12425.15  0.0000     0.0000    150.871 4.2688 ?       ?      0.000000       4.268774  
1 1 1 -6  0   7  o 133.602 5.5302 172651.41  14237.72  172651.41  14237.72  0.0000     0.0000    133.602 5.5302 ?       ?      0.000000       5.530154  
1 1 1 -6  0   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  0   9  o 193.066 7.4249 360456.41  27632.05  0.0000     0.0000    360456.41  27632.05  ?       ?      193.066 7.4249 0.000000       7.424858  
1 1 1 -6  0   10 o 297.987 7.6896 857993.38  44214.56  846855.50  62443.71  869192.12  62614.30  295.943 10.945 299.830 10.831 -3.886871      15.39814  
1 1 1 -6  0   11 o 150.634 4.2664 219278.41  12398.73  224506.59  17473.73  213977.00  17595.82  152.365 5.9499 148.735 6.1390 3.629196       8.549197  
1 1 1 -6  0   12 o 51.248  3.4468 25475.13   3391.54   0.0000     0.0000    25475.13   3391.54   ?       ?      51.248  3.4468 0.000000       3.446846  
1 1 1 -6  0   13 o 86.765  2.9469 72775.44   4930.61   66745.24   6925.02   78975.49   7021.87   83.027  4.3339 90.347  4.0347 -7.319984      5.921235  
1 1 1 -6  0   14 o 114.015 4.9544 125760.50  10882.95  0.0000     0.0000    125760.50  10882.95  ?       ?      114.015 4.9544 0.000000       4.954411  
1 1 1 -6  0   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  0   16 o 156.467 4.3944 236585.20  13265.36  258672.59  18686.34  214145.91  18834.63  163.565 5.9255 148.776 6.5716 14.78944       8.848534  
1 1 1 -6  0   17 o 164.154 4.5416 260396.00  14383.62  256003.91  20258.99  264860.41  20425.06  162.698 6.4606 165.495 6.4028 -2.796951      9.095871  
1 1 1 -6  0   18 f 58.608  2.4833 33226.69   2804.35   28748.96   3914.34   37948.59   4019.65   54.436  3.7463 62.601  3.3369 -8.165218      5.016952  
1 1 1 -6  0   19 o 158.216 4.4128 241902.59  13470.23  241042.20  18964.96  242778.59  19135.75  157.873 6.2326 158.440 6.2662 -0.5671844     8.838036  
1 1 1 -6  0   20 o 54.772  3.4154 29080.93   3594.77   29080.93   3594.77   0.0000     0.0000    54.772  3.4154 ?       ?      0.000000       3.415444  
1 1 1 -6  0   21 o 34.383  3.2346 11516.00   2122.55   0.0000     0.0000    11516.00   2122.55   ?       ?      34.383  3.2346 0.000000       3.234621  
1 1 1 -6  0   22 o 58.750  2.4830 33388.08   2810.79   36309.92   3904.16   30243.96   4049.95   61.232  3.3139 55.838  3.7780 5.394173       5.025436  
1 1 1 -6  0   23 o 66.523  2.5900 42796.21   3321.07   41678.04   4619.29   43992.60   4778.13   65.596  3.6609 67.397  3.6850 -1.801018      5.194426  
1 1 1 -6  0   24 o 46.374  2.3252 20817.60   2075.71   20413.83   2876.19   21256.49   2998.64   45.863  3.2688 46.800  3.3398 -0.9367104     4.673191  
1 1 1 -6  0   25 o 87.088  2.9533 73319.66   4959.92   75491.53   6932.64   71042.26   7099.08   88.326  4.0752 85.666  4.3048 2.659317       5.927825  
1 1 1 -6  0   26 o 180.343 4.9133 314282.00  17096.02  311934.50  24077.37  316668.81  24278.74  179.600 6.9550 180.960 6.9603 -1.359604      9.839541  
1 1 1 -6  0   27 o 25.164  2.2012 6161.40    1058.97   5591.50    1454.98   6803.35    1544.22   23.845  3.2436 26.363  3.0917 -2.518120      4.481056  
1 1 1 -6  0   28 o 72.316  2.7041 50568.20   3769.83   51031.43   5251.83   50075.81   5414.59   72.600  3.7586 71.907  3.9139 0.6930923      5.426342  
1 1 1 -6  0   29 o 65.334  2.5954 41281.64   3268.20   40698.93   4546.14   41904.90   4701.63   64.819  3.6464 65.772  3.7166 -0.9524002     5.206675  
1 1 1 -6  0   30 o 54.228  2.4657 28454.40   2575.48   33472.98   3586.38   23110.25   3700.88   58.792  3.1704 48.761  3.9643 10.03087       5.076131  
1 1 1 -6  1   1  o 92.221  3.0664 82212.48   5453.65   88171.91   7695.65   76200.17   7729.73   95.466  4.1843 88.718  4.5265 6.747566       6.164190  
1 1 1 -6  1   2  o 146.656 4.1791 207851.30  11824.00  210002.20  16711.64  205695.20  16731.71  147.355 5.8843 145.831 5.9535 1.524170       8.370775  
1 1 1 -6  1   3  o 137.428 3.9734 182521.00  10534.50  161151.09  14887.01  203954.30  14909.09  129.047 5.9898 145.236 5.3245 -16.18878      8.014291  
1 1 1 -6  1   4  o 229.843 8.5929 510821.00  38074.64  510821.00  38074.64  0.0000     0.0000    229.843 8.5929 ?       ?      0.000000       8.592909  
1 1 1 -6  1   5  f 53.701  2.4201 27902.52   2503.37   21261.05   3528.07   34636.88   3552.66   46.758  3.9438 59.813  3.0860 -13.05484      5.007748  
1 1 1 -6  1   6  o 111.731 4.8603 120773.40  10462.35  120773.40  10462.35  0.0000     0.0000    111.731 4.8603 ?       ?      0.000000       4.860315  
1 1 1 -6  1   7  o 126.509 3.7436 154676.41  9136.18   154676.41  9136.18   0.0000     0.0000    126.509 3.7436 ?       ?      0.000000       3.743610  
1 1 1 -6  1   8  o 55.962  3.4672 30356.09   3728.77   30356.09   3728.77   0.0000     0.0000    55.962  3.4672 ?       ?      0.000000       3.467229  
1 1 1 -6  1   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  1   10 o 190.707 5.1714 351439.69  19028.55  353023.41  26819.01  349834.19  27002.81  191.068 7.2815 190.198 7.3654 0.8695068      10.35709  
1 1 1 -6  1   11 f 99.800  3.2113 96274.20   6181.18   94565.88   8669.19   98040.74   8815.66   98.857  4.5531 100.661 4.5466 -1.803963      6.434480  
1 1 1 -6  1   12 o 244.617 9.0753 578590.38  42798.03  578590.38  42798.03  0.0000     0.0000    244.617 9.0753 ?       ?      0.000000       9.075291  
1 1 1 -6  1   13 o 285.293 7.3925 786455.00  40695.50  805379.19  57478.96  767434.19  57625.58  288.617 10.329 281.717 10.611 6.900452       14.80803  
1 1 1 -6  1   14 o 171.337 4.7196 283682.50  15601.61  291115.41  21997.68  276159.31  22130.94  173.509 6.5768 168.978 6.7956 4.531021       9.456964  
1 1 1 -6  1   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  1   16 o 122.478 5.1321 145103.00  12112.19  145103.00  12112.19  0.0000     0.0000    122.478 5.1321 ?       ?      0.000000       5.132145  
1 1 1 -6  1   17 o 136.049 3.9299 178875.80  10314.50  179163.50  14504.50  178581.59  14670.73  136.103 5.5298 135.878 5.6028 0.2245483      7.872123  
1 1 1 -6  1   18 o 107.372 3.3284 111428.70  6893.26   105353.90  9679.46   117680.20  9819.13   104.343 4.8165 110.299 4.6199 -5.955933      6.674007  
1 1 1 -6  1   19 o 147.665 5.8910 210885.70  16765.83  210885.70  16765.83  0.0000     0.0000    147.665 5.8910 ?       ?      0.000000       5.891005  
1 1 1 -6  1   20 o 91.001  4.3187 80143.59   7568.09   0.0000     0.0000    80143.59   7568.09   ?       ?      91.001  4.3187 0.000000       4.318686  
1 1 1 -6  1   21 o 57.035  2.4503 31469.46   2692.59   31710.05   3738.95   31210.27   3880.81   57.205  3.3998 56.741  3.5595 0.4639969      4.922258  
1 1 1 -6  1   22 o 32.875  2.2025 10482.91   1390.25   10497.86   1918.79   10466.40   2017.11   32.830  3.0617 32.764  3.2298 0.6579208E-01  4.450388  
1 1 1 -6  1   23 o 67.102  2.5985 43543.32   3361.03   42173.78   4678.52   45003.95   4831.60   65.985  3.6861 68.170  3.6837 -2.184906      5.211222  
1 1 1 -6  1   24 o 138.848 3.9913 186309.70  10691.46  187407.30  15020.40  185182.59  15221.63  139.201 5.5988 138.367 5.7087 0.8345032      7.995972  
1 1 1 -6  1   25 o 87.318  2.9523 73706.48   4971.26   71648.37   6949.18   75863.74   7114.58   86.037  4.1950 88.539  4.1726 -2.501701      5.916782  
1 1 1 -6  1   26 o 86.784  2.9488 72807.76   4934.90   73323.09   6896.72   72267.08   7064.30   87.043  4.1144 86.407  4.2464 0.6368713      5.912755  
1 1 1 -6  1   27 o 31.432  1.6230 9565.08    981.829   9365.37    1135.41   10157.18   1954.97   31.085  1.9004 32.277  3.1775 -1.191833      3.702403  
1 1 1 -6  1   28 o 66.421  2.6115 42666.10   3343.33   43430.39   4652.94   41850.29   4807.21   66.968  3.6111 65.724  3.8036 1.243980       5.244784  
1 1 1 -6  1   29 o 60.007  2.5249 34831.91   2919.52   37763.93   4059.22   31689.79   4202.13   62.446  3.3785 57.159  3.8288 5.286518       5.106308  
1 1 1 -6  1   30 o 29.774  2.2128 8607.46    1263.29   7984.90    1747.62   9288.77    1828.23   28.575  3.2230 30.859  3.1101 -2.283941      4.478912  
1 1 1 -6  2   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  2   2  o 187.871 7.2213 341320.19  26151.63  341320.19  26151.63  0.0000     0.0000    187.871 7.2213 ?       ?      0.000000       7.221340  
1 1 1 -6  2   3  o 123.472 3.6822 147340.50  8770.35   141613.30  12398.36  153076.59  12407.93  120.985 5.3194 125.804 5.1178 -4.818947      7.381599  
1 1 1 -6  2   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  2   5  o 116.718 3.5369 131666.09  7963.14   134443.59  11251.21  128878.20  11271.98  117.893 4.9528 115.417 5.0694 2.475380       7.087270  
1 1 1 -6  2   6  o 211.912 8.0334 434245.91  32816.86  434245.91  32816.86  0.0000     0.0000    211.912 8.0334 ?       ?      0.000000       8.033379  
1 1 1 -6  2   7  f 142.803 4.0946 197075.50  11280.69  197075.50  11280.69  0.0000     0.0000    142.803 4.0946 ?       ?      0.000000       4.094650  
1 1 1 -6  2   8  o 157.848 4.4155 240777.50  13446.88  240777.50  13446.88  0.0000     0.0000    157.848 4.4155 ?       ?      0.000000       4.415505  
1 1 1 -6  2   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  2   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  2   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  2   12 o 78.566  2.8246 59679.78   4278.73   58479.87   5980.40   60938.10   6124.23   77.719  3.9979 79.340  4.0100 -1.620308      5.662438  
1 1 1 -6  2   13 o 144.292 4.1234 201203.70  11478.44  200536.20  16145.06  201885.91  16322.33  143.993 5.8179 144.476 5.8622 -0.4827423     8.259093  
1 1 1 -6  2   14 o 207.962 5.5586 417907.00  22304.55  421601.41  31455.73  414171.00  31631.80  208.808 7.8143 206.953 7.9292 1.855194       11.13259  
1 1 1 -6  2   15 o 51.969  3.4756 26195.45   3468.21   0.0000     0.0000    26195.45   3468.21   ?       ?      51.969  3.4756 0.000000       3.475648  
1 1 1 -6  2   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  2   17 o 117.559 3.5626 133569.80  8078.85   149707.30  11344.79  116966.40  11507.38  124.425 4.7299 109.926 5.4375 14.49924       7.206792  
1 1 1 -6  2   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  2   19 o 80.142  2.8219 62094.64   4360.72   62091.30   6092.94   62098.15   6243.80   80.092  3.9514 80.091  4.0499 0.4959106E-03  5.658224  
1 1 1 -6  2   20 o 72.871  2.6918 51345.93   3781.66   49899.42   5269.26   52882.34   5430.53   71.785  3.8146 73.906  3.8178 -2.120193      5.396887  
1 1 1 -6  2   21 o 167.487 4.6059 271076.50  14883.83  262242.50  20935.48  280104.69  21164.21  164.666 6.5967 170.196 6.4508 -5.529907      9.226554  
1 1 1 -6  2   22 o 69.574  2.6375 46807.14   3537.30   45845.03   4920.17   47836.44   5089.11   68.804  3.7167 70.284  3.7631 -1.480270      5.289053  
1 1 1 -6  2   23 o 123.658 3.6663 147782.41  8745.79   148430.59  12268.17  147112.50  12471.17  123.876 5.1393 123.320 5.2486 0.5567932      7.345744  
1 1 1 -6  2   24 o 112.854 3.4439 123093.40  7497.04   121225.50  10506.68  125030.90  10700.82  111.940 4.8718 113.686 4.8853 -1.746063      6.899352  
1 1 1 -6  2   25 o 71.100  2.6724 48882.71   3662.86   47071.55   5105.60   50803.56   5257.90   69.716  3.8066 72.437  3.7716 -2.720726      5.358617  
1 1 1 -6  2   26 o 117.212 3.5322 132781.41  7986.38   127514.80  11198.14  138233.09  11393.28  114.804 5.0632 119.546 4.9456 -4.741570      7.077830  
1 1 1 -6  2   27 o 55.559  2.4569 29864.98   2629.63   33175.16   3653.41   26306.52   3787.94   58.525  3.2451 52.057  3.7939 6.467525       4.992436  
1 1 1 -6  2   28 o 52.795  2.4241 26971.40   2464.99   28208.70   3415.76   25626.79   3560.81   53.949  3.2942 51.390  3.6109 2.559120       4.887770  
1 1 1 -6  2   29 o 11.580  2.4672 1344.59    534.873   808.446    741.103   1927.48    772.737   9.6123  3.3035 13.863  2.9753 -4.251111      4.445826  
1 1 1 -6  3   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  3   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  3   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  3   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  3   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  3   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  3   7  o 96.901  3.1614 90765.28   5908.20   90765.28   5908.20   0.0000     0.0000    96.901  3.1614 ?       ?      0.000000       3.161392  
1 1 1 -6  3   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  3   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  3   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  3   11 o 67.820  3.7122 44546.95   4843.56   44546.95   4843.56   0.0000     0.0000    67.820  3.7122 ?       ?      0.000000       3.712233  
1 1 1 -6  3   12 o 176.410 4.8418 300727.81  16479.73  299118.91  23199.63  302366.69  23413.56  175.871 6.8436 176.823 6.8695 -0.9526367     9.696677  
1 1 1 -6  3   13 o 79.599  2.8387 61258.47   4356.79   59504.62   6078.97   63110.82   6247.35   78.398  4.0286 80.745  4.0190 -2.347221      5.690536  
1 1 1 -6  3   14 o 23.743  2.1920 5489.78    993.744   5961.14    1376.49   4976.69    1436.13   24.671  2.9473 22.446  3.4210 2.224773       4.515475  
1 1 1 -6  3   15 o 95.024  3.1065 87282.23   5693.16   84887.98   7962.81   89785.98   8142.89   93.657  4.4149 96.328  4.3887 -2.671127      6.225113  
1 1 1 -6  3   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  3   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  3   18 o 95.742  3.1211 88606.58   5763.15   94463.98   8061.09   82482.39   8242.60   98.818  4.2339 92.307  4.6387 6.511093       6.280371  
1 1 1 -6  3   19 o 134.941 3.9060 175974.41  10168.35  175158.20  14277.81  176814.41  14484.87  134.571 5.5055 135.205 5.5593 -0.6335907     7.824095  
1 1 1 -6  3   20 o 95.770  3.0938 88656.24   5714.52   82648.42   7980.67   94977.71   8186.34   92.407  4.4854 99.084  4.2883 -6.676926      6.205516  
1 1 1 -6  3   21 o 88.689  2.9833 76037.38   5102.46   81639.87   7116.32   70109.69   7319.94   91.862  4.0211 85.092  4.4701 6.769547       6.012529  
1 1 1 -6  3   22 f 10.317  2.4664 1069.41    484.739   1316.66    676.914   809.160    694.472   11.471  3.0162 9.4942  3.1989 1.976945       4.396649  
1 1 1 -6  3   23 o 47.056  2.3357 21433.96   2115.94   21596.40   2925.77   21255.84   3063.77   47.182  3.2305 46.794  3.4138 0.3882637      4.699984  
1 1 1 -6  3   24 o 35.635  2.2309 12309.71   1527.55   13488.01   2113.70   11021.50   2210.08   37.257  2.9621 33.608  3.4543 3.649139       4.550394  
1 1 1 -6  3   25 o 137.696 3.9684 183233.41  10541.76  181038.00  14799.45  185494.59  15019.59  136.811 5.6133 138.486 5.6276 -1.675919      7.948564  
1 1 1 -6  3   26 o 80.737  2.8555 63021.02   4445.32   67221.09   6191.07   58551.25   6386.75   83.347  3.8568 77.752  4.2698 5.594215       5.753777  
1 1 1 -6  3   27 o 14.985  2.3094 2219.05    646.888   1863.86    886.546   2623.51    946.024   13.626  3.3844 16.208  3.1357 -2.582268      4.613746  
1 1 1 -6  3   28 o 38.477  2.2742 14345.59   1682.33   15677.09   2321.46   12872.93   2441.41   40.180  3.0136 36.342  3.5227 3.838512       4.635904  
1 1 1 -6  3   29 o 31.628  2.2577 9708.45    1369.91   11275.39   1876.75   7921.41    2004.22   34.050  2.8811 28.396  3.7460 5.653534       4.725764  
1 1 1 -6  4   1  o 130.581 3.8325 164790.50  9654.36   177616.09  13654.46  151969.20  13652.19  135.525 5.2269 125.325 5.6553 10.20016       7.700823  
1 1 1 -6  4   2  o 24.623  3.0996 5946.84    1441.30   5946.84    1441.30   0.0000     0.0000    24.623  3.0996 ?       ?      0.000000       3.099568  
1 1 1 -6  4   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  4   4  o 109.784 3.4050 116492.00  7210.40   114308.00  10204.05  118670.00  10190.07  108.693 4.8736 110.756 4.7753 -2.062843      6.823136  
1 1 1 -6  4   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  4   6  o 124.602 3.7023 150047.80  8899.12   142763.20  12588.00  157326.09  12582.51  121.474 5.3793 127.541 5.1188 -6.067490      7.425549  
1 1 1 -6  4   7  o 132.076 3.8662 168586.09  9850.83   168586.09  9850.83   0.0000     0.0000    132.076 3.8662 ?       ?      0.000000       3.866213  
1 1 1 -6  4   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  4   9  o 113.152 3.4629 123745.90  7558.24   123745.90  7558.24   0.0000     0.0000    113.152 3.4629 ?       ?      0.000000       3.462900  
1 1 1 -6  4   10 o 116.724 3.5290 131679.59  7945.92   131679.59  7945.92   0.0000     0.0000    116.724 3.5290 ?       ?      0.000000       3.529007  
1 1 1 -6  4   11 o 206.176 5.5066 410755.50  21906.04  410755.50  21906.04  0.0000     0.0000    206.176 5.5066 ?       ?      0.000000       5.506634  
1 1 1 -6  4   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  4   13 o 62.362  2.5583 37615.19   3074.47   34251.25   4271.33   41231.80   4428.85   59.440  3.7399 65.250  3.5277 -5.810070      5.141187  
1 1 1 -6  4   14 o 81.130  2.8564 63635.14   4468.43   59002.63   6225.53   68557.73   6417.48   78.059  4.1446 84.168  3.9592 -6.108994      5.731728  
1 1 1 -6  4   15 f 135.157 5.5180 176684.70  14372.66  176684.70  14372.66  0.0000     0.0000    135.157 5.5180 ?       ?      0.000000       5.518024  
1 1 1 -6  4   16 o 201.001 7.6792 390687.41  29753.74  0.0000     0.0000    390687.41  29753.74  ?       ?      201.001 7.6792 0.000000       7.679152  
1 1 1 -6  4   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  4   18 o 109.954 3.3837 116850.20  7176.47   109873.90  10030.63  124166.00  10271.79  106.559 4.8873 113.299 4.7047 -6.740089      6.783789  
1 1 1 -6  4   19 o 107.217 3.3270 111107.20  6880.49   105363.20  9610.84   117146.40  9854.71   104.349 4.7819 110.047 4.6475 -5.697662      6.668222  
1 1 1 -6  4   20 o 39.443  2.2482 15071.01   1705.38   14364.90   2343.07   15866.46   2486.90   38.438  3.1849 40.408  3.2133 -1.969944      4.524262  
1 1 1 -6  4   21 o 39.745  2.2544 15302.77   1723.29   15285.11   2368.91   15322.61   2511.54   39.664  3.1176 39.698  3.3060 -0.3369522E-01 4.544129  
1 1 1 -6  4   22 o 13.789  2.3540 1887.72    604.388   2367.65    834.685   1358.74    876.300   15.406  2.9122 11.818  3.5528 3.587357       4.593811  
1 1 1 -6  4   23 o 83.254  2.8875 67009.05   4635.48   67237.88   6450.60   66764.70   6665.80   83.349  4.0193 83.048  4.1695 0.3018799      5.791346  
1 1 1 -6  4   24 o 63.547  2.5614 39057.07   3136.97   37651.62   4348.02   40582.84   4530.30   62.339  3.6273 64.727  3.6388 -2.388355      5.137945  
1 1 1 -6  4   25 o 66.008  2.6018 42137.34   3310.15   41113.32   4588.44   43248.63   4779.94   65.149  3.6617 66.821  3.7187 -1.672478      5.218888  
1 1 1 -6  4   26 o 50.970  2.3938 25141.44   2349.72   24373.94   3244.23   25988.28   3407.81   50.128  3.3708 51.765  3.4282 -1.636948      4.807747  
1 1 1 -6  4   27 o 66.488  2.6142 42751.47   3350.14   38056.07   4629.71   47912.53   4853.86   62.661  3.8444 70.350  3.5845 -7.688755      5.256212  
1 1 1 -6  4   28 o 14.509  2.5651 2093.24    692.421   2755.05    954.345   1357.60    1006.17   16.626  3.0859 12.008  3.8404 4.617056       4.926600  
1 1 1 -6  5   1  o 91.016  4.3048 80168.95   7545.15   80168.95   7545.15   0.0000     0.0000    91.016  4.3048 ?       ?      0.000000       4.304795  
1 1 1 -6  5   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  5   3  o 94.495  3.1095 86316.01   5666.88   96085.20   8011.40   76533.18   8016.98   99.666  4.1715 88.904  4.6859 10.76202       6.273687  
1 1 1 -6  5   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  5   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  5   6  o 160.147 4.4739 247843.00  13823.38  228758.50  19560.33  266884.19  19538.10  153.776 6.6019 166.138 6.0999 -12.36188      8.988545  
1 1 1 -6  5   7  o 162.940 4.5445 256561.00  14286.16  256561.00  14286.16  0.0000     0.0000    162.940 4.5445 ?       ?      0.000000       4.544472  
1 1 1 -6  5   8  o 37.581  2.2524 13686.45   1627.19   13686.45   1627.19   0.0000     0.0000    37.581  2.2524 ?       ?      0.000000       2.252369  
1 1 1 -6  5   9  o 114.459 3.4905 126619.40  7706.44   126619.40  7706.44   0.0000     0.0000    114.459 3.4905 ?       ?      0.000000       3.490465  
1 1 1 -6  5   10 o 100.654 3.2119 97927.71   6235.48   97927.71   6235.48   0.0000     0.0000    100.654 3.2119 ?       ?      0.000000       3.211921  
1 1 1 -6  5   11 o 162.657 4.5153 255669.59  14169.99  255669.59  14169.99  0.0000     0.0000    162.657 4.5153 ?       ?      0.000000       4.515311  
1 1 1 -6  5   12 o 240.192 6.3035 557462.38  29214.44  557462.38  29214.44  0.0000     0.0000    240.192 6.3035 ?       ?      0.000000       6.303547  
1 1 1 -6  5   13 o 123.623 3.6624 147700.00  8734.08   147700.00  8734.08   0.0000     0.0000    123.623 3.6624 ?       ?      0.000000       3.662405  
1 1 1 -6  5   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  5   15 o 100.549 4.5070 97818.95   8729.42   97818.95   8729.42   0.0000     0.0000    100.549 4.5070 ?       ?      0.000000       4.506976  
1 1 1 -6  5   16 f 165.253 4.5666 263894.00  14559.82  252981.70  20444.30  275124.59  20740.27  161.729 6.5593 168.676 6.3784 -6.947510      9.149238  
1 1 1 -6  5   17 f 216.499 8.1898 453243.81  34180.07  0.0000     0.0000    453243.81  34180.07  ?       ?      216.499 8.1898 0.000000       8.189765  
1 1 1 -6  5   18 f 44.960  3.2098 19618.34   2768.68   19618.34   2768.68   0.0000     0.0000    44.960  3.2098 ?       ?      0.000000       3.209826  
1 1 1 -6  5   19 o 108.621 4.8425 114153.40  10132.58  0.0000     0.0000    114153.40  10132.58  ?       ?      108.621 4.8425 0.000000       4.842504  
1 1 1 -6  5   20 o 92.462  3.0459 82641.72   5431.52   80254.01   7547.26   85206.96   7822.80   91.064  4.3037 93.837  4.3284 -2.772942      6.103838  
1 1 1 -6  5   21 o 113.092 3.4549 123614.60  7536.81   122852.90  10516.54  124418.90  10806.71  112.692 4.8436 113.405 4.9463 -0.7128296     6.922858  
1 1 1 -6  5   22 o 76.270  2.7620 56244.22   4061.54   54214.84   5631.97   58443.32   5862.74   74.828  3.9109 77.699  3.9198 -2.870560      5.537102  
1 1 1 -6  5   23 o 80.423  2.8306 62530.91   4389.49   57909.06   6096.70   67505.29   6324.94   77.333  4.0969 83.520  3.9324 -6.186562      5.678761  
1 1 1 -6  5   24 o 72.391  2.7114 50673.41   3783.98   51590.54   5249.64   49681.59   5459.21   72.999  3.7362 71.620  3.9624 1.379044       5.446105  
1 1 1 -6  5   25 o 102.823 3.2611 102191.60  6467.38   102016.20  9021.73   102377.00  9276.09   102.685 4.5608 102.861 4.6819 -0.1763077     6.536126  
1 1 1 -6  5   26 o 75.365  2.7583 54918.26   4007.79   52822.36   5556.95   57190.28   5785.71   73.859  3.9098 76.860  3.9107 -3.001236      5.529948  
1 1 1 -6  5   27 o 27.584  2.2294 7394.92    1177.47   6108.28    1603.82   8899.24    1734.19   24.918  3.4232 30.208  3.0128 -5.290220      4.560144  
1 1 1 -6  5   28 o 48.265  2.3815 22548.27   2212.88   23222.40   3041.35   21789.92   3225.75   48.933  3.2365 47.371  3.5519 1.562675       4.805336  
1 1 1 -6  6   1  o 85.048  2.9375 69927.53   4817.44   66160.35   6820.94   73676.96   6804.85   82.664  4.2873 87.257  4.0493 -4.592842      5.897255  
1 1 1 -6  6   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  6   3  o 94.534  3.1152 86386.93   5679.58   80108.38   8038.98   92644.16   8025.33   90.968  4.5908 97.859  4.2567 -6.890930      6.260614  
1 1 1 -6  6   4  o 91.499  3.0538 80931.57   5388.72   83487.25   7620.59   78375.62   7621.00   92.887  4.2595 89.985  4.3987 2.901352       6.123114  
1 1 1 -6  6   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  6   6  o 59.528  2.5212 34278.01   2891.78   27756.23   4099.62   40736.34   4079.63   53.465  3.9995 64.870  3.2670 -11.40470      5.164228  
1 1 1 -6  6   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  6   8  o 194.525 5.2558 365652.41  19726.49  365652.41  19726.49  0.0000     0.0000    194.525 5.2558 ?       ?      0.000000       5.255843  
1 1 1 -6  6   9  o 247.959 9.2010 594507.88  43983.76  594507.88  43983.76  0.0000     0.0000    247.959 9.2010 ?       ?      0.000000       9.201029  
1 1 1 -6  6   10 o 164.791 4.5685 262423.19  14525.08  262423.19  14525.08  0.0000     0.0000    164.791 4.5685 ?       ?      0.000000       4.568501  
1 1 1 -6  6   11 o 244.154 6.4024 576005.62  30162.11  576005.62  30162.11  0.0000     0.0000    244.154 6.4024 ?       ?      0.000000       6.402398  
1 1 1 -6  6   12 o 94.161  3.0797 85704.66   5592.73   85704.66   5592.73   0.0000     0.0000    94.161  3.0797 ?       ?      0.000000       3.079698  
1 1 1 -6  6   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  6   14 o 248.499 6.5011 596686.81  31172.22  596686.81  31172.22  0.0000     0.0000    248.499 6.5011 ?       ?      0.000000       6.501093  
1 1 1 -6  6   15 o 125.935 3.7080 153274.30  9008.31   153274.30  9008.31   0.0000     0.0000    125.935 3.7080 ?       ?      0.000000       3.708005  
1 1 1 -6  6   16 o 130.276 3.7999 164020.09  9549.90   164020.09  9549.90   0.0000     0.0000    130.276 3.7999 ?       ?      0.000000       3.799878  
1 1 1 -6  6   17 o 120.491 3.5858 140310.91  8334.62   140310.91  8334.62   0.0000     0.0000    120.491 3.5858 ?       ?      0.000000       3.585798  
1 1 1 -6  6   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  6   19 o 175.793 6.7704 298844.09  22941.96  298844.09  22941.96  0.0000     0.0000    175.793 6.7704 ?       ?      0.000000       6.770375  
1 1 1 -6  6   20 o 115.482 4.8991 129006.70  10901.18  129006.70  10901.18  0.0000     0.0000    115.482 4.8991 ?       ?      0.000000       4.899095  
1 1 1 -6  6   21 o 85.929  4.0860 71459.60   6761.16   71459.60   6761.16   0.0000     0.0000    85.929  4.0860 ?       ?      0.000000       4.085992  
1 1 1 -6  6   22 o 13.112  3.2403 1726.30    815.729   1726.30    815.729   0.0000     0.0000    13.112  3.2403 ?       ?      0.000000       3.240281  
1 1 1 -6  6   23 o 83.703  4.0394 67809.40   6510.39   67809.40   6510.39   0.0000     0.0000    83.703  4.0394 ?       ?      0.000000       4.039443  
1 1 1 -6  6   24 o 20.105  3.0588 3992.27    1150.24   3992.27    1150.24   0.0000     0.0000    20.105  3.0588 ?       ?      0.000000       3.058797  
1 1 1 -6  6   25 o 48.384  2.3265 22657.65   2167.57   22657.65   2167.57   0.0000     0.0000    48.384  2.3265 ?       ?      0.000000       2.326547  
1 1 1 -6  6   26 o 8.6009  2.4857 728.808    436.042   728.808    436.042   0.0000     0.0000    8.6009  2.4857 ?       ?      0.000000       2.485672  
1 1 1 -6  6   27 o 68.784  2.6232 45751.67   3478.13   45751.67   3478.13   0.0000     0.0000    68.784  2.6232 ?       ?      0.000000       2.623161  
1 1 1 -6  7   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  7   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  7   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  7   4  o 207.021 7.8568 414434.19  31354.58  414434.19  31354.58  0.0000     0.0000    207.021 7.8568 ?       ?      0.000000       7.856782  
1 1 1 -6  7   5  o 122.063 3.6582 143998.00  8613.66   126427.20  12192.70  161504.70  12170.43  114.291 5.5406 129.236 4.8851 -14.94510      7.386645  
1 1 1 -6  7   6  o 176.891 4.8494 302367.91  16550.50  310847.81  23424.44  293914.69  23387.48  179.293 6.7773 174.327 6.9609 4.966202       9.715229  
1 1 1 -6  7   7  o 115.512 3.5208 128960.50  7845.02   131323.80  11116.20  126615.50  11073.00  116.515 4.9515 114.400 5.0242 2.114761       7.054115  
1 1 1 -6  7   8  o 159.483 4.4673 245793.41  13745.45  245793.41  13745.45  0.0000     0.0000    159.483 4.4673 ?       ?      0.000000       4.467270  
1 1 1 -6  7   9  o 61.061  2.5390 36064.54   2987.47   36064.54   2987.47   0.0000     0.0000    61.061  2.5390 ?       ?      0.000000       2.538969  
1 1 1 -6  7   10 o 221.699 5.8780 474931.59  25144.17  474931.59  25144.17  0.0000     0.0000    221.699 5.8780 ?       ?      0.000000       5.877978  
1 1 1 -6  7   11 o 225.974 5.9740 493423.19  26047.84  493423.19  26047.84  0.0000     0.0000    225.974 5.9740 ?       ?      0.000000       5.973994  
1 1 1 -6  7   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  7   13 o 55.477  2.4392 29776.28   2606.97   29776.28   2606.97   0.0000     0.0000    55.477  2.4392 ?       ?      0.000000       2.439234  
1 1 1 -6  7   14 o 106.003 3.3077 108607.40  6763.12   108607.40  6763.12   0.0000     0.0000    106.003 3.3077 ?       ?      0.000000       3.307736  
1 1 1 -6  7   15 o 46.263  2.3101 20718.20   2057.43   20718.20   2057.43   0.0000     0.0000    46.263  2.3101 ?       ?      0.000000       2.310133  
1 1 1 -6  7   16 o 31.550  2.1768 9657.18    1318.18   9657.18    1318.18   0.0000     0.0000    31.550  2.1768 ?       ?      0.000000       2.176809  
1 1 1 -6  7   17 o 122.119 3.6286 144129.30  8548.19   144129.30  8548.19   0.0000     0.0000    122.119 3.6286 ?       ?      0.000000       3.628624  
1 1 1 -6  7   18 o 112.848 4.8800 123195.70  10610.01  123195.70  10610.01  0.0000     0.0000    112.848 4.8800 ?       ?      0.000000       4.880023  
1 1 1 -6  7   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  7   20 o 73.569  2.6840 52331.44   3806.89   52331.44   3806.89   0.0000     0.0000    73.569  2.6840 ?       ?      0.000000       2.683961  
1 1 1 -6  7   21 o 91.568  3.0091 81050.98   5313.94   81050.98   5313.94   0.0000     0.0000    91.568  3.0091 ?       ?      0.000000       3.009070  
1 1 1 -6  7   22 o 66.925  2.5835 43313.95   3332.87   43313.95   3332.87   0.0000     0.0000    66.925  2.5835 ?       ?      0.000000       2.583539  
1 1 1 -6  7   23 o 113.150 3.4335 123739.40  7494.19   123739.40  7494.19   0.0000     0.0000    113.150 3.4335 ?       ?      0.000000       3.433550  
1 1 1 -6  7   24 o 75.068  2.7231 54485.13   3941.18   54485.13   3941.18   0.0000     0.0000    75.068  2.7231 ?       ?      0.000000       2.723097  
1 1 1 -6  7   25 o 5.1910  2.0499 140.363    303.455   140.363    303.455   0.0000     0.0000    5.1910  2.0499 ?       ?      0.000000       2.049899  
1 1 1 -6  7   26 o 52.246  2.3823 26412.13   2397.34   26412.13   2397.34   0.0000     0.0000    52.246  2.3823 ?       ?      0.000000       2.382288  
1 1 1 -6  7   27 o 58.873  2.4721 33526.80   2804.42   33526.80   2804.42   0.0000     0.0000    58.873  2.4721 ?       ?      0.000000       2.472103  
1 1 1 -6  8   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  8   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  8   3  o 160.331 4.4838 248414.41  13869.67  254479.80  19619.51  242355.00  19609.83  162.219 6.2745 158.295 6.4281 3.923721       8.982692  
1 1 1 -6  8   4  o 129.138 3.8068 161171.41  9483.61   152544.30  13414.96  169790.50  13408.73  125.567 5.5457 132.500 5.2505 -6.933243      7.636943  
1 1 1 -6  8   5  o 35.005  2.2417 11880.45   1507.46   9252.55    2140.33   14467.23   2123.51   30.736  3.6788 38.601  2.8691 -7.865070      4.665354  
1 1 1 -6  8   6  o 170.848 4.7165 282064.31  15546.86  277499.31  22003.13  286615.50  21970.05  169.390 6.7396 172.159 6.6204 -2.768799      9.447313  
1 1 1 -6  8   7  o 56.702  2.4787 31104.87   2707.72   32539.74   3842.36   29689.36   3816.35   57.948  3.4490 55.333  3.5907 2.614609       4.978875  
1 1 1 -6  8   8  o 152.755 4.3235 225494.50  12741.51  225494.50  12741.51  0.0000     0.0000    152.755 4.3235 ?       ?      0.000000       4.323486  
1 1 1 -6  8   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  8   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  8   11 o 122.155 3.6479 144213.59  8596.02   144213.59  8596.02   0.0000     0.0000    122.155 3.6479 ?       ?      0.000000       3.647918  
1 1 1 -6  8   12 o 159.495 4.4487 245827.91  13689.53  245827.91  13689.53  0.0000     0.0000    159.495 4.4487 ?       ?      0.000000       4.448732  
1 1 1 -6  8   13 o 203.109 5.4411 398630.09  21323.49  398630.09  21323.49  0.0000     0.0000    203.109 5.4411 ?       ?      0.000000       5.441149  
1 1 1 -6  8   14 o 31.106  2.1921 9389.32    1308.40   9389.32    1308.40   0.0000     0.0000    31.106  2.1921 ?       ?      0.000000       2.192096  
1 1 1 -6  8   15 o 44.574  2.2904 19236.04   1965.06   19236.04   1965.06   0.0000     0.0000    44.574  2.2904 ?       ?      0.000000       2.290449  
1 1 1 -6  8   16 o 194.075 5.2259 363958.59  19568.72  363958.59  19568.72  0.0000     0.0000    194.075 5.2259 ?       ?      0.000000       5.225878  
1 1 1 -6  8   17 o 116.339 3.5096 130811.00  7876.28   130811.00  7876.28   0.0000     0.0000    116.339 3.5096 ?       ?      0.000000       3.509650  
1 1 1 -6  8   18 o 88.871  2.9563 76348.84   5066.78   76348.84   5066.78   0.0000     0.0000    88.871  2.9563 ?       ?      0.000000       2.956282  
1 1 1 -6  8   19 o 39.164  3.2127 14910.53   2408.54   14910.53   2408.54   0.0000     0.0000    39.164  3.2127 ?       ?      0.000000       3.212654  
1 1 1 -6  8   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  8   21 o 124.454 3.6662 149691.20  8801.92   149691.20  8801.92   0.0000     0.0000    124.454 3.6662 ?       ?      0.000000       3.666161  
1 1 1 -6  8   22 o 64.929  2.5526 40771.16   3194.53   40771.16   3194.53   0.0000     0.0000    64.929  2.5526 ?       ?      0.000000       2.552605  
1 1 1 -6  8   23 o 33.243  2.2005 10717.41   1404.74   10717.41   1404.74   0.0000     0.0000    33.243  2.2005 ?       ?      0.000000       2.200506  
1 1 1 -6  8   24 o 32.197  2.1916 10056.48   1354.61   10056.48   1354.61   0.0000     0.0000    32.197  2.1916 ?       ?      0.000000       2.191606  
1 1 1 -6  8   25 o 84.988  2.8963 69826.92   4746.83   69826.92   4746.83   0.0000     0.0000    84.988  2.8963 ?       ?      0.000000       2.896341  
1 1 1 -6  8   26 o 69.947  2.6384 47310.25   3557.59   47310.25   3557.59   0.0000     0.0000    69.947  2.6384 ?       ?      0.000000       2.638371  
1 1 1 -6  9   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  9   2  o 62.644  2.5704 37957.27   3103.07   43157.55   4403.21   32826.38   4373.73   66.766  3.4264 58.174  3.9159 8.592182       5.203302  
1 1 1 -6  9   3  o 59.988  2.5477 34810.50   2944.72   33941.43   4185.44   35662.37   4143.80   59.173  3.6808 60.668  3.5523 -1.494915      5.115381  
1 1 1 -6  9   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  9   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  9   6  o 55.665  2.4753 29979.64   2654.33   28941.23   3769.49   31000.94   3738.29   54.629  3.5929 56.557  3.4389 -1.928219      4.973422  
1 1 1 -6  9   7  o 98.177  3.1845 93170.44   6029.94   89444.06   8556.44   96847.02   8499.08   96.133  4.6224 100.051 4.4095 -3.917686      6.388253  
1 1 1 -6  9   8  o 83.578  2.9280 67533.30   4718.68   67533.30   4718.68   0.0000     0.0000    83.578  2.9280 ?       ?      0.000000       2.927989  
1 1 1 -6  9   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  9   10 o 178.206 4.8770 306880.00  16768.70  306880.00  16768.70  0.0000     0.0000    178.206 4.8770 ?       ?      0.000000       4.877040  
1 1 1 -6  9   11 o 106.644 3.3379 109924.40  6865.91   109924.40  6865.91   0.0000     0.0000    106.644 3.3379 ?       ?      0.000000       3.337867  
1 1 1 -6  9   12 o 78.659  2.8144 59820.18   4268.41   59820.18   4268.41   0.0000     0.0000    78.659  2.8144 ?       ?      0.000000       2.814431  
1 1 1 -6  9   13 o 108.162 3.3561 113074.50  7001.95   113074.50  7001.95   0.0000     0.0000    108.162 3.3561 ?       ?      0.000000       3.356150  
1 1 1 -6  9   14 o 169.878 4.6767 278870.00  15328.33  278870.00  15328.33  0.0000     0.0000    169.878 4.6767 ?       ?      0.000000       4.676727  
1 1 1 -6  9   15 o 25.346  2.1682 6248.82    1051.12   6248.82    1051.12   0.0000     0.0000    25.346  2.1682 ?       ?      0.000000       2.168173  
1 1 1 -6  9   16 o 59.976  2.4925 34794.13   2880.66   34794.13   2880.66   0.0000     0.0000    59.976  2.4925 ?       ?      0.000000       2.492482  
1 1 1 -6  9   17 o 77.745  2.7655 58437.72   4145.58   58437.72   4145.58   0.0000     0.0000    77.745  2.7655 ?       ?      0.000000       2.765515  
1 1 1 -6  9   18 o 140.293 4.0092 190207.91  10851.25  190207.91  10851.25  0.0000     0.0000    140.293 4.0092 ?       ?      0.000000       4.009208  
1 1 1 -6  9   19 o 85.267  2.8950 70284.73   4760.16   70284.73   4760.16   0.0000     0.0000    85.267  2.8950 ?       ?      0.000000       2.894954  
1 1 1 -6  9   20 o 22.527  3.1563 4995.67    1335.48   4995.67    1335.48   0.0000     0.0000    22.527  3.1563 ?       ?      0.000000       3.156293  
1 1 1 -6  9   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  9   22 o 34.411  2.1988 11480.26   1453.57   11480.26   1453.57   0.0000     0.0000    34.411  2.1988 ?       ?      0.000000       2.198836  
1 1 1 -6  9   23 o 44.120  2.2880 18847.00   1942.84   18847.00   1942.84   0.0000     0.0000    44.120  2.2880 ?       ?      0.000000       2.287998  
1 1 1 -6  9   24 o 36.261  2.2125 12743.56   1542.02   12743.56   1542.02   0.0000     0.0000    36.261  2.2125 ?       ?      0.000000       2.212550  
1 1 1 -6  9   25 o 10.553  2.5239 1118.87    507.436   1118.87    507.436   0.0000     0.0000    10.553  2.5239 ?       ?      0.000000       2.523882  
1 1 1 -6  10  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  10  2  o 187.010 5.0828 337947.09  18339.77  328210.41  25939.75  347678.69  25932.95  184.219 7.3057 189.621 7.0942 -5.401276      10.18338  
1 1 1 -6  10  3  o 101.786 3.2615 100142.70  6402.77   81282.76   9063.72   118929.30  9046.06   91.604  5.1441 110.899 4.2315 -19.29499      6.660910  
1 1 1 -6  10  4  o 74.411  2.7665 53539.93   3968.58   62222.03   5644.58   45052.89   5580.81   80.190  3.6545 68.173  4.2602 12.01685       5.612870  
1 1 1 -6  10  5  o 211.650 5.6735 432861.09  23169.18  377565.59  32806.99  487882.09  32725.51  197.553 8.6199 224.653 7.5537 -27.10013      11.46128  
1 1 1 -6  10  6  o 128.475 5.3820 159661.59  13323.83  159661.59  13323.83  0.0000     0.0000    128.475 5.3820 ?       ?      0.000000       5.381987  
1 1 1 -6  10  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  10  8  o 186.339 5.0787 335530.31  18259.29  335530.31  18259.29  0.0000     0.0000    186.339 5.0787 ?       ?      0.000000       5.078725  
1 1 1 -6  10  9  o 190.033 5.1530 348962.09  18893.81  348962.09  18893.81  0.0000     0.0000    190.033 5.1530 ?       ?      0.000000       5.153014  
1 1 1 -6  10  10 f 84.735  2.9308 69414.14   4788.80   69414.14   4788.80   0.0000     0.0000    84.735  2.9308 ?       ?      0.000000       2.930804  
1 1 1 -6  10  11 o 147.838 4.2049 211213.70  11992.92  211213.70  11992.92  0.0000     0.0000    147.838 4.2049 ?       ?      0.000000       4.204855  
1 1 1 -6  10  12 o 134.362 3.9105 174469.20  10136.19  174469.20  10136.19  0.0000     0.0000    134.362 3.9105 ?       ?      0.000000       3.910496  
1 1 1 -6  10  13 o 172.292 4.7385 286850.69  15751.63  286850.69  15751.63  0.0000     0.0000    172.292 4.7385 ?       ?      0.000000       4.738538  
1 1 1 -6  10  14 o 125.965 3.7185 153348.41  9035.86   153348.41  9035.86   0.0000     0.0000    125.965 3.7185 ?       ?      0.000000       3.718475  
1 1 1 -6  10  15 o 52.326  2.3957 26493.58   2414.50   26493.58   2414.50   0.0000     0.0000    52.326  2.3957 ?       ?      0.000000       2.395720  
1 1 1 -6  10  16 o 142.428 4.0620 196040.80  11161.45  196040.80  11161.45  0.0000     0.0000    142.428 4.0620 ?       ?      0.000000       4.061980  
1 1 1 -6  10  17 o 247.298 6.4612 590931.88  30831.43  590931.88  30831.43  0.0000     0.0000    247.298 6.4612 ?       ?      0.000000       6.461235  
1 1 1 -6  10  18 o 73.212  2.6912 51826.77   3798.64   51826.77   3798.64   0.0000     0.0000    73.212  2.6912 ?       ?      0.000000       2.691248  
1 1 1 -6  10  19 o 54.946  2.4138 29208.73   2555.06   29208.73   2555.06   0.0000     0.0000    54.946  2.4138 ?       ?      0.000000       2.413764  
1 1 1 -6  10  20 o 12.293  2.3122 1507.19    528.779   1507.19    528.779   0.0000     0.0000    12.293  2.3122 ?       ?      0.000000       2.312182  
1 1 1 -6  10  21 o 78.511  2.7829 59594.30   4212.86   59594.30   4212.86   0.0000     0.0000    78.511  2.7829 ?       ?      0.000000       2.782945  
1 1 1 -6  10  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  10  23 o 69.533  3.6877 46816.33   4934.26   46816.33   4934.26   0.0000     0.0000    69.533  3.6877 ?       ?      0.000000       3.687728  
1 1 1 -6  10  24 o 27.269  2.1638 7225.63    1130.18   7225.63    1130.18   0.0000     0.0000    27.269  2.1638 ?       ?      0.000000       2.163785  
1 1 1 -6  10  25 o 78.517  2.7879 59603.38   4220.67   59603.38   4220.67   0.0000     0.0000    78.517  2.7879 ?       ?      0.000000       2.787914  
1 1 1 -6  11  1  f 246.523 6.4690 587235.31  30771.43  609513.38  43504.20  564930.12  43530.55  251.081 8.9865 241.698 9.3435 9.382858       12.96370  
1 1 1 -6  11  2  f 133.812 3.9063 173045.80  10083.86  180236.09  14259.49  165852.91  14261.97  136.515 5.4195 130.936 5.6535 5.579147       7.831538  
1 1 1 -6  11  3  o 128.869 3.8041 160500.00  9457.13   172112.20  13379.42  148905.30  13369.39  133.406 5.2031 124.055 5.5948 9.351273       7.640340  
1 1 1 -6  11  4  o 141.884 4.0864 194548.50  11185.46  175741.00  15827.04  213316.00  15810.23  134.770 6.0968 148.529 5.5215 -13.75940      8.225426  
1 1 1 -6  11  5  o 174.211 6.8124 293503.31  22875.18  293503.31  22875.18  0.0000     0.0000    174.211 6.8124 ?       ?      0.000000       6.812366  
1 1 1 -6  11  6  o 183.570 7.0857 325873.91  25072.59  0.0000     0.0000    325873.91  25072.59  ?       ?      183.570 7.0857 0.000000       7.085722  
1 1 1 -6  11  7  o 236.187 6.2366 539031.19  28421.97  513572.41  40249.24  564352.62  40140.46  230.444 9.0617 241.601 8.6169 -11.15732      12.50459  
1 1 1 -6  11  8  o 240.982 6.3435 561140.19  29496.28  561140.19  29496.28  0.0000     0.0000    240.982 6.3435 ?       ?      0.000000       6.343514  
1 1 1 -6  11  9  o 100.155 3.2298 96959.96   6238.90   96959.96   6238.90   0.0000     0.0000    100.155 3.2298 ?       ?      0.000000       3.229802  
1 1 1 -6  11  10 f 177.756 4.8727 305332.50  16711.29  305332.50  16711.29  0.0000     0.0000    177.756 4.8727 ?       ?      0.000000       4.872665  
1 1 1 -6  11  11 o 46.266  2.3466 20722.64   2089.80   20722.64   2089.80   0.0000     0.0000    46.266  2.3466 ?       ?      0.000000       2.346556  
1 1 1 -6  11  12 o 80.309  2.8481 62355.94   4410.21   62355.94   4410.21   0.0000     0.0000    80.309  2.8481 ?       ?      0.000000       2.848075  
1 1 1 -6  11  13 o 76.486  2.7691 56562.77   4083.47   56562.77   4083.47   0.0000     0.0000    76.486  2.7691 ?       ?      0.000000       2.769081  
1 1 1 -6  11  14 o 108.259 3.3680 113278.40  7032.99   113278.40  7032.99   0.0000     0.0000    108.259 3.3680 ?       ?      0.000000       3.368027  
1 1 1 -6  11  15 o 55.720  2.4320 30036.88   2610.76   30036.88   2610.76   0.0000     0.0000    55.720  2.4320 ?       ?      0.000000       2.432038  
1 1 1 -6  11  16 o 149.986 4.2254 217393.80  12226.79  217393.80  12226.79  0.0000     0.0000    149.986 4.2254 ?       ?      0.000000       4.225366  
1 1 1 -6  11  17 o 107.303 3.3287 111287.20  6889.50   111287.20  6889.50   0.0000     0.0000    107.303 3.3287 ?       ?      0.000000       3.328661  
1 1 1 -6  11  18 o 76.758  2.7567 56965.54   4079.84   56965.54   4079.84   0.0000     0.0000    76.758  2.7567 ?       ?      0.000000       2.756724  
1 1 1 -6  11  19 o 69.277  2.6328 46409.89   3515.96   46409.89   3515.96   0.0000     0.0000    69.277  2.6328 ?       ?      0.000000       2.632772  
1 1 1 -6  11  20 o 37.388  2.2384 13546.06   1608.77   13546.06   1608.77   0.0000     0.0000    37.388  2.2384 ?       ?      0.000000       2.238354  
1 1 1 -6  11  21 o 33.087  2.2147 10618.63   1407.03   10618.63   1407.03   0.0000     0.0000    33.087  2.2147 ?       ?      0.000000       2.214709  
1 1 1 -6  11  22 o 70.342  2.6581 47846.98   3604.42   47846.98   3604.42   0.0000     0.0000    70.342  2.6581 ?       ?      0.000000       2.658093  
1 1 1 -6  11  23 o 37.105  2.2209 13342.10   1584.19   13342.10   1584.19   0.0000     0.0000    37.105  2.2209 ?       ?      0.000000       2.220928  
1 1 1 -6  11  24 o 42.203  3.3101 17304.48   2676.29   17304.48   2676.29   0.0000     0.0000    42.203  3.3101 ?       ?      0.000000       3.310108  
1 1 1 -6  12  1  o 236.697 6.2399 541361.12  28498.54  581330.88  40289.68  501338.31  40316.38  245.217 8.5207 227.673 9.1882 17.54323       12.53100  
1 1 1 -6  12  2  f 109.369 3.4021 115614.40  7177.00   118099.70  10138.72  113118.20  10160.94  110.490 4.7627 108.125 4.8786 2.364952       6.817953  
1 1 1 -6  12  3  o 60.314  3.5998 35251.23   4173.92   35251.23   4173.92   0.0000     0.0000    60.314  3.5998 ?       ?      0.000000       3.599807  
1 1 1 -6  12  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  12  5  o 193.066 5.2231 360189.59  19456.60  371273.81  27535.21  349136.69  27496.41  195.951 7.2890 190.002 7.5083 5.948395       10.46445  
1 1 1 -6  12  6  o 145.201 4.1567 203749.80  11643.97  201936.91  16499.13  205548.59  16435.19  144.492 5.9253 145.783 5.8495 -1.291656      8.326223  
1 1 1 -6  12  7  o 69.160  2.6855 46255.27   3580.02   45870.42   5111.91   46625.71   5015.31   68.815  3.8620 69.387  3.7568 -0.5717850     5.387817  
1 1 1 -6  12  8  o 140.546 4.0769 190897.80  11054.08  190897.80  11054.08  0.0000     0.0000    140.546 4.0769 ?       ?      0.000000       4.076940  
1 1 1 -6  12  9  o 113.402 3.4955 124294.50  7646.17   124294.50  7646.17   0.0000     0.0000    113.402 3.4955 ?       ?      0.000000       3.495530  
1 1 1 -6  12  10 o 42.594  2.3100 17570.07   1893.08   17570.07   1893.08   0.0000     0.0000    42.594  2.3100 ?       ?      0.000000       2.310033  
1 1 1 -6  12  11 o 44.343  2.3343 19039.35   1991.93   19039.35   1991.93   0.0000     0.0000    44.343  2.3343 ?       ?      0.000000       2.334277  
1 1 1 -6  12  12 o 68.647  2.6508 45571.22   3507.56   45571.22   3507.56   0.0000     0.0000    68.647  2.6508 ?       ?      0.000000       2.650762  
1 1 1 -6  12  13 o 146.799 4.1817 208257.00  11843.05  208257.00  11843.05  0.0000     0.0000    146.799 4.1817 ?       ?      0.000000       4.181701  
1 1 1 -6  12  14 o 26.065  2.1542 6604.83    1074.65   6604.83    1074.65   0.0000     0.0000    26.065  2.1542 ?       ?      0.000000       2.154158  
1 1 1 -6  12  15 o 138.092 3.9792 184286.80  10600.94  184286.80  10600.94  0.0000     0.0000    138.092 3.9792 ?       ?      0.000000       3.979246  
1 1 1 -6  12  16 o 4.7877  1.8235 151.749    233.585   151.749    233.585   0.0000     0.0000    4.7877  1.8235 ?       ?      0.000000       1.823473  
1 1 1 -6  12  17 o 103.148 3.2542 102838.60  6474.32   102838.60  6474.32   0.0000     0.0000    103.148 3.2542 ?       ?      0.000000       3.254212  
1 1 1 -6  12  18 o 88.984  4.1700 76626.80   7146.17   76626.80   7146.17   0.0000     0.0000    88.984  4.1700 ?       ?      0.000000       4.170032  
1 1 1 -6  12  19 o 35.572  2.2379 12267.12   1529.59   12267.12   1529.59   0.0000     0.0000    35.572  2.2379 ?       ?      0.000000       2.237885  
1 1 1 -6  12  20 o 38.465  2.2476 14335.22   1662.34   14335.22   1662.34   0.0000     0.0000    38.465  2.2476 ?       ?      0.000000       2.247624  
1 1 1 -6  12  21 o 73.046  2.6993 51592.27   3801.33   51592.27   3801.33   0.0000     0.0000    73.046  2.6993 ?       ?      0.000000       2.699340  
1 1 1 -6  12  22 o 85.673  2.9212 70955.97   4826.03   70955.97   4826.03   0.0000     0.0000    85.673  2.9212 ?       ?      0.000000       2.921152  
1 1 1 -6  12  23 o 18.531  2.2890 3366.50    801.775   3366.50    801.775   0.0000     0.0000    18.531  2.2890 ?       ?      0.000000       2.288967  
1 1 1 -6  13  1  o 176.987 4.8493 302698.59  16559.33  288113.59  23389.89  317355.09  23447.08  172.592 7.0321 181.165 6.7133 -8.572769      9.722103  
1 1 1 -6  13  2  o 174.486 6.7944 294426.31  22851.31  294426.31  22851.31  0.0000     0.0000    174.486 6.7944 ?       ?      0.000000       6.794427  
1 1 1 -6  13  3  o 113.977 4.9615 125676.30  10894.66  0.0000     0.0000    125676.30  10894.66  ?       ?      113.977 4.9615 0.000000       4.961464  
1 1 1 -6  13  4  o 163.298 4.5495 257691.50  14333.56  240775.00  20262.37  274635.81  20279.07  157.768 6.6653 168.531 6.2415 -10.76361      9.131416  
1 1 1 -6  13  5  o 32.662  2.2329 10349.07   1399.94   11526.69   1979.78   9171.39    1979.83   34.419  3.0086 30.630  3.4044 3.788754       4.543316  
1 1 1 -6  13  6  o 32.985  2.2500 10554.88   1424.68   8202.61    2013.10   12915.11   2016.50   28.912  3.6894 36.458  2.8876 -7.546148      4.685073  
1 1 1 -6  13  7  o 67.529  2.6557 44101.12   3456.55   38610.51   4917.78   49461.99   4859.33   63.104  4.0569 71.484  3.5309 -8.379597      5.378229  
1 1 1 -6  13  8  o 47.855  2.3987 22169.01   2209.79   22169.01   2209.79   0.0000     0.0000    47.855  2.3987 ?       ?      0.000000       2.398727  
1 1 1 -6  13  9  o 135.282 3.9561 176867.80  10324.43  176867.80  10324.43  0.0000     0.0000    135.282 3.9561 ?       ?      0.000000       3.956072  
1 1 1 -6  13  10 o 27.946  2.2249 7588.84    1190.87   7588.84    1190.87   0.0000     0.0000    27.946  2.2249 ?       ?      0.000000       2.224931  
1 1 1 -6  13  11 o 23.647  2.2089 5446.82    997.106   5446.82    997.106   0.0000     0.0000    23.647  2.2089 ?       ?      0.000000       2.208922  
1 1 1 -6  13  12 o 151.299 4.2898 221217.41  12521.82  221217.41  12521.82  0.0000     0.0000    151.299 4.2898 ?       ?      0.000000       4.289840  
1 1 1 -6  13  13 f 65.755  2.6018 41815.60   3297.49   41815.60   3297.49   0.0000     0.0000    65.755  2.6018 ?       ?      0.000000       2.601849  
1 1 1 -6  13  14 f 162.611 4.5264 255527.20  14200.87  255527.20  14200.87  0.0000     0.0000    162.611 4.5264 ?       ?      0.000000       4.526445  
1 1 1 -6  13  15 o 58.253  2.4712 32825.70   2773.78   32825.70   2773.78   0.0000     0.0000    58.253  2.4712 ?       ?      0.000000       2.471233  
1 1 1 -6  13  16 o 57.108  2.4579 31549.70   2704.45   31549.70   2704.45   0.0000     0.0000    57.108  2.4579 ?       ?      0.000000       2.457937  
1 1 1 -6  13  17 o 84.825  2.9080 69559.23   4756.67   69559.23   4756.67   0.0000     0.0000    84.825  2.9080 ?       ?      0.000000       2.907998  
1 1 1 -6  13  18 o 94.283  3.0865 85927.26   5612.38   85927.26   5612.38   0.0000     0.0000    94.283  3.0865 ?       ?      0.000000       3.086525  
1 1 1 -6  13  19 o 48.109  2.3423 22401.38   2169.68   22401.38   2169.68   0.0000     0.0000    48.109  2.3423 ?       ?      0.000000       2.342344  
1 1 1 -6  13  20 o 51.284  2.3855 25451.24   2356.17   25451.24   2356.17   0.0000     0.0000    51.284  2.3855 ?       ?      0.000000       2.385518  
1 1 1 -6  13  21 o 29.417  2.1880 8402.08    1234.09   8402.08    1234.09   0.0000     0.0000    29.417  2.1880 ?       ?      0.000000       2.187983  
1 1 1 -6  13  22 f 65.905  2.6036 42005.63   3307.28   42005.63   3307.28   0.0000     0.0000    65.905  2.6036 ?       ?      0.000000       2.603642  
1 1 1 -6  14  1  o 51.052  3.4608 25282.54   3391.92   0.0000     0.0000    25282.54   3391.92   ?       ?      51.052  3.4608 0.000000       3.460794  
1 1 1 -6  14  2  o 91.789  3.0525 81443.81   5403.49   71195.14   7603.56   91900.61   7680.39   85.743  4.6088 97.471  4.0892 -11.72843      6.161398  
1 1 1 -6  14  3  o 152.987 4.3116 226180.50  12725.82  201284.09  17966.43  251247.09  18027.78  144.234 6.4665 161.202 5.8003 -16.96733      8.686724  
1 1 1 -6  14  4  o 54.454  2.4628 28691.13   2583.26   32065.19   3640.44   25269.04   3666.26   57.532  3.2903 51.018  3.7472 6.513477       4.986727  
1 1 1 -6  14  5  o 48.816  2.3873 23065.25   2243.75   25226.04   3173.64   20905.83   3172.64   51.010  3.2384 46.393  3.5685 4.616486       4.818830  
1 1 1 -6  14  6  o 218.333 5.8101 460622.81  24476.26  426661.69  34627.39  494534.09  34601.93  210.030 8.5550 226.168 7.9344 -16.13773      11.66798  
1 1 1 -6  14  7  o 174.865 6.8169 295708.50  22976.59  295708.50  22976.59  0.0000     0.0000    174.865 6.8169 ?       ?      0.000000       6.816891  
1 1 1 -6  14  8  o 50.251  2.4144 24439.23   2336.24   24439.23   2336.24   0.0000     0.0000    50.251  2.4144 ?       ?      0.000000       2.414439  
1 1 1 -6  14  9  o 164.400 4.5916 261181.20  14563.59  261181.20  14563.59  0.0000     0.0000    164.400 4.5916 ?       ?      0.000000       4.591583  
1 1 1 -6  14  10 o 114.986 3.5240 127789.40  7816.27   127789.40  7816.27   0.0000     0.0000    114.986 3.5240 ?       ?      0.000000       3.524025  
1 1 1 -6  14  11 o 127.304 3.7689 156625.41  9255.60   156625.41  9255.60   0.0000     0.0000    127.304 3.7689 ?       ?      0.000000       3.768879  
1 1 1 -6  14  12 o 68.017  2.6410 44739.22   3462.52   44739.22   3462.52   0.0000     0.0000    68.017  2.6410 ?       ?      0.000000       2.641020  
1 1 1 -6  14  13 o 147.897 4.2074 211383.41  12005.09  211383.41  12005.09  0.0000     0.0000    147.897 4.2074 ?       ?      0.000000       4.207436  
1 1 1 -6  14  14 o 49.511  2.3655 23724.11   2255.28   23724.11   2255.28   0.0000     0.0000    49.511  2.3655 ?       ?      0.000000       2.365537  
1 1 1 -6  14  15 o 39.242  2.2558 14918.67   1702.37   14918.67   1702.37   0.0000     0.0000    39.242  2.2558 ?       ?      0.000000       2.255847  
1 1 1 -6  14  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  14  17 o 159.017 6.2342 244541.09  19107.71  244541.09  19107.71  0.0000     0.0000    159.017 6.2342 ?       ?      0.000000       6.234172  
1 1 1 -6  14  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  14  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  14  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  14  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  15  1  o 106.298 3.3193 109212.60  6805.70   100192.30  9558.93   118485.60  9691.87   101.746 4.8790 110.679 4.5440 -8.933220      6.667236  
1 1 1 -6  15  2  o 71.646  2.6904 49635.79   3715.93   42795.43   5204.99   56746.18   5306.73   66.448  4.0757 76.575  3.5985 -10.12720      5.436970  
1 1 1 -6  15  3  o 149.105 4.2163 214849.50  12128.75  197349.50  17090.93  232604.70  17215.03  142.826 6.2111 155.100 5.7573 -12.27328      8.469038  
1 1 1 -6  15  4  o 101.172 3.2303 98938.16   6303.42   94629.84   8866.25   103341.30  8963.31   98.886  4.6558 103.354 4.5015 -4.467934      6.476127  
1 1 1 -6  15  5  o 140.121 4.0256 189743.20  10882.14  170418.50  15356.24  209237.09  15423.30  132.713 6.0072 147.104 5.4384 -14.39030      8.103230  
1 1 1 -6  15  6  o 153.868 4.3293 228793.09  12851.78  201945.09  18160.66  255727.09  18189.69  144.469 6.5261 162.634 5.8007 -18.16559      8.731398  
1 1 1 -6  15  7  o 81.227  2.8770 63788.28   4505.85   63788.28   4505.85   0.0000     0.0000    81.227  2.8770 ?       ?      0.000000       2.876965  
1 1 1 -6  15  8  o 124.012 3.6995 148632.91  8850.22   148632.91  8850.22   0.0000     0.0000    124.012 3.6995 ?       ?      0.000000       3.699521  
1 1 1 -6  15  9  o 200.186 5.3827 387240.50  20790.76  387240.50  20790.76  0.0000     0.0000    200.186 5.3827 ?       ?      0.000000       5.382715  
1 1 1 -6  15  10 o 139.854 5.7216 189178.91  15420.59  189178.91  15420.59  0.0000     0.0000    139.854 5.7216 ?       ?      0.000000       5.721578  
1 1 1 -6  15  11 o 26.396  3.1337 6822.80    1566.34   6822.80    1566.34   0.0000     0.0000    26.396  3.1337 ?       ?      0.000000       3.133720  
1 1 1 -6  15  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  15  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  15  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  15  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  15  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  15  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  15  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  15  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  15  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  16  1  o 102.980 3.2440 102502.50  6443.48   90934.46   9025.70   114526.30  9201.76   96.922  4.8373 108.818 4.3877 -11.89540      6.530765  
1 1 1 -6  16  2  o 133.121 3.8542 171259.41  9898.12   150423.20  13912.64  192615.30  14085.08  124.678 5.7940 141.141 5.1762 -16.46339      7.769417  
1 1 1 -6  16  3  o 139.918 4.0015 189191.30  10801.48  167554.80  15189.01  211328.30  15363.68  131.592 5.9926 147.839 5.3902 -16.24776      8.060068  
1 1 1 -6  16  4  o 38.296  2.2550 14210.37   1660.35   12109.72   2301.02   16492.16   2398.18   35.248  3.4234 41.216  3.0342 -5.968437      4.574497  
1 1 1 -6  16  5  o 142.410 4.0636 195990.50  11164.53  181746.50  15725.78  210466.00  15853.04  137.064 5.9552 147.530 5.5742 -10.46623      8.156978  
1 1 1 -6  16  6  o 208.261 5.5396 419104.81  22260.42  376767.00  31426.86  461735.59  31535.41  197.359 8.2637 218.546 7.4829 -21.18710      11.14821  
1 1 1 -6  16  7  o 46.297  2.3393 20749.75   2084.73   20749.75   2084.73   0.0000     0.0000    46.297  2.3393 ?       ?      0.000000       2.339255  
1 1 1 -6  16  8  o 75.797  2.7506 55549.07   4019.72   55549.07   4019.72   0.0000     0.0000    75.797  2.7506 ?       ?      0.000000       2.750639  
1 1 1 -6  16  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  16  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  16  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  16  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  16  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  16  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  16  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  16  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  16  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  16  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  16  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  17  1  o 70.810  2.6668 48485.30   3640.39   41481.12   5065.23   55968.52   5235.57   65.419  4.0288 76.049  3.5749 -10.62994      5.386187  
1 1 1 -6  17  2  o 50.188  2.3745 24376.90   2294.98   21643.01   3183.07   27336.64   3311.94   47.213  3.5163 53.108  3.2446 -5.895882      4.784577  
1 1 1 -6  17  3  f 80.768  2.8222 63067.34   4395.22   50746.27   6128.69   76114.50   6306.69   72.360  4.4066 88.707  3.6895 -16.34716      5.747186  
1 1 1 -6  17  4  o 145.074 4.1053 203388.20  11490.20  182245.41  16148.80  225067.20  16352.31  137.246 6.1080 152.570 5.5591 -15.32394      8.259064  
1 1 1 -6  17  5  o 154.092 4.2939 229453.20  12765.49  199390.30  17964.64  260115.91  18142.95  143.551 6.4969 164.028 5.7363 -20.47655      8.666878  
1 1 1 -6  17  6  o 72.215  2.6778 50424.95   3728.05   48487.43   5216.55   52447.51   5329.79   70.759  3.8318 73.603  3.7621 -2.844551      5.369878  
1 1 1 -6  17  7  o 59.130  2.4812 33820.82   2827.02   33820.82   2827.02   0.0000     0.0000    59.130  2.4812 ?       ?      0.000000       2.481163  
1 1 1 -6  17  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  17  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  17  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  17  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  17  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  17  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  17  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  17  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  17  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  17  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  17  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  18  1  o 177.109 4.8539 303114.91  16586.26  307385.69  23348.13  298764.00  23566.41  178.290 6.7935 175.762 6.9566 2.528229       9.723454  
1 1 1 -6  18  2  o 91.446  3.0256 80836.02   5335.83   71640.35   7463.57   90449.47   7631.23   86.017  4.5087 96.697  4.0958 -10.68042      6.091292  
1 1 1 -6  18  3  o 148.287 4.1703 212495.30  11930.74  184029.30  16768.19  241681.59  16979.02  137.908 6.3128 158.108 5.5694 -20.19968      8.418403  
1 1 1 -6  18  4  o 107.440 3.3217 111569.30  6883.83   95996.89   9644.31   127742.90  9828.71   99.581  5.0312 114.933 4.4365 -15.35242      6.707888  
1 1 1 -6  18  5  o 13.730  2.3010 1870.03    588.577   838.025    791.843   3144.16    879.841   9.8484  3.4134 17.854  2.6305 -8.005363      4.309372  
1 1 1 -6  18  6  o 50.911  3.3010 25133.05   3228.09   25133.05   3228.09   0.0000     0.0000    50.911  3.3010 ?       ?      0.000000       3.301048  
1 1 1 -6  18  7  o 46.599  3.2069 21067.08   2868.40   21067.08   2868.40   0.0000     0.0000    46.599  3.2069 ?       ?      0.000000       3.206936  
1 1 1 -6  18  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  18  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  18  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  18  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  18  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  18  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  18  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  18  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  18  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  18  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  19  1  o 80.238  2.8195 62243.06   4362.12   52591.95   6072.52   72532.70   6270.19   73.676  4.2864 86.588  3.7586 -12.91212      5.700912  
1 1 1 -6  19  2  f 108.423 3.3436 113619.70  6992.69   101109.20  9788.53   126658.10  9992.95   102.207 4.9741 114.440 4.5305 -12.23238      6.728067  
1 1 1 -6  19  3  o 73.398  2.7167 52091.33   3844.23   52207.62   5344.36   51966.66   5533.69   73.433  3.7813 73.255  3.9259 0.1777115      5.450730  
1 1 1 -6  19  4  o 149.513 4.2284 216026.41  12196.78  219227.91  17133.21  212736.91  17366.86  150.562 5.9039 148.305 6.0765 2.256165       8.472299  
1 1 1 -6  19  5  o 67.829  2.6060 44490.84   3407.36   43217.59   4740.34   45851.95   4901.15   66.799  3.6889 68.810  3.7018 -2.011108      5.226072  
1 1 1 -6  19  6  o 50.549  3.2635 24776.08   3168.81   24776.08   3168.81   0.0000     0.0000    50.549  3.2635 ?       ?      0.000000       3.263471  
1 1 1 -6  19  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  19  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  19  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  19  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  19  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  19  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  19  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  19  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  19  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  19  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  20  1  o 75.002  2.7502 54390.51   3976.80   56304.61   5525.90   52334.13   5727.61   76.268  3.7633 73.508  4.0503 2.760338       5.528821  
1 1 1 -6  20  2  o 129.392 3.7564 161800.20  9376.60   139171.80  13137.48  185296.50  13387.07  119.919 5.6890 138.436 5.0156 -18.51705      7.584265  
1 1 1 -6  20  3  o 58.090  2.4715 32643.25   2766.37   31825.92   3823.68   33540.93   4007.24   57.305  3.4713 58.830  3.5435 -1.524971      4.960506  
1 1 1 -6  20  4  o 46.892  2.3194 21284.15   2093.90   23518.52   2888.45   18809.54   3039.77   49.258  3.0514 43.988  3.6101 5.269890       4.726901  
1 1 1 -6  20  5  o 53.060  2.3654 27239.16   2417.69   23654.88   3343.52   31167.04   3500.12   49.369  3.5302 56.722  3.2083 -7.353516      4.770251  
1 1 1 -6  20  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  20  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  20  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  20  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  20  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  20  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  20  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  20  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  20  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  21  1  o 80.943  2.8236 63340.70   4407.03   56405.86   6120.83   70805.74   6350.49   76.316  4.1689 85.545  3.8539 -9.228951      5.677319  
1 1 1 -6  21  2  o 100.053 3.1664 96759.42   6110.56   85604.38   8509.13   108637.40  8780.54   94.039  4.7003 105.982 4.2989 -11.94357      6.369765  
1 1 1 -6  21  3  o 111.720 3.3961 120632.30  7318.69   110188.90  10214.39  131650.20  10491.55  106.708 4.9703 116.671 4.6658 -9.962906      6.817098  
1 1 1 -6  21  4  o 56.197  2.4251 30551.74   2625.73   28270.11   3631.95   33050.01   3800.47   53.995  3.5019 58.406  3.3839 -4.411259      4.869706  
1 1 1 -6  21  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  21  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  21  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  21  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  21  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  21  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  21  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  21  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  21  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  22  1  o 47.995  2.3333 22295.48   2156.20   20528.52   2961.23   24289.54   3145.78   45.986  3.3575 50.048  3.2727 -4.061726      4.688661  
1 1 1 -6  22  2  o 68.798  2.6243 45770.82   3480.32   42109.98   4813.29   49781.85   5038.24   65.929  3.7965 71.709  3.6501 -5.780418      5.266540  
1 1 1 -6  22  3  o 61.378  2.5204 36438.44   2981.24   33662.17   4125.08   39474.00   4313.42   58.931  3.6424 63.841  3.5121 -4.910057      5.059849  
1 1 1 -6  22  4  o 61.314  3.5004 36418.96   4127.60   36418.96   4127.60   0.0000     0.0000    61.314  3.5004 ?       ?      0.000000       3.500410  
1 1 1 -6  22  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  22  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  22  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  22  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  22  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  22  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  22  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  22  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  23  1  o 32.449  2.2696 10216.83   1413.27   9393.43    1911.20   11210.32   2099.34   31.021  3.2378 33.918  3.2444 -2.896820      4.583653  
1 1 1 -6  23  2  o 35.431  2.2281 12169.61   1516.83   9457.68    2074.13   15287.46   2223.95   31.098  3.5151 39.682  2.9225 -8.583685      4.571368  
1 1 1 -6  23  3  o 55.578  2.4575 29885.07   2631.18   35279.04   3647.23   24031.14   3799.55   60.363  3.1395 49.727  3.9899 10.63598       5.076994  
1 1 1 -6  23  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  23  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  23  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  23  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  23  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  23  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  23  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  24  1  o 27.147  2.2664 7165.81    1177.37   4394.28    1575.80   10668.21   1771.43   20.979  4.0359 33.121  2.7955 -12.14182      4.909516  
1 1 1 -6  24  2  o 36.794  3.1178 13166.29   2194.59   13166.29   2194.59   0.0000     0.0000    36.794  3.1178 ?       ?      0.000000       3.117805  
1 1 1 -6  24  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  24  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  24  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  24  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  24  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  24  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  25  1  o 46.029  3.4589 20573.24   3052.20   0.0000     0.0000    20573.24   3052.20   ?       ?      46.029  3.4589 0.000000       3.458944  
1 1 1 -6  25  2  o 19.011  2.2664 3539.36    815.726   2878.90    1114.25   4302.16    1197.46   16.953  3.5187 20.887  3.0593 -3.933743      4.662678  
1 1 1 -6  25  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  25  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  25  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  25  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  26  1  o 13.274  2.5886 1760.17    639.712   1043.63    853.333   2679.55    966.595   10.690  3.5450 16.380  3.1702 -5.689960      4.755752  
1 1 1 -6  26  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  26  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  26  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -6  27  1  o 10.755  2.6208 1161.85    539.289   952.684    706.348   1454.18    835.046   10.060  3.2177 12.116  3.4201 -2.055938      4.695832  
1 1 1 -6  27  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -26 11 o 6.7198  2.4672 344.112    419.684   401.980    554.737   266.661    641.777   7.5288  2.8228 7.4558  2.9693 0.7299662E-01  4.096943  
1 1 1 -5  -26 12 o 6.5277  2.4742 288.603    428.778   -35.1186   558.610   752.868    668.970   6.1572  2.6364 9.2185  3.1394 -3.061330      4.099540  
1 1 1 -5  -26 13 o 11.150  2.6317 1248.94    557.488   657.547    775.089   1882.81    802.437   9.2029  3.3570 13.692  3.1063 -4.489178      4.573675  
1 1 1 -5  -26 14 o 19.780  2.3064 3829.44    864.537   3821.81    1205.44   3837.51    1240.60   19.628  3.2969 19.656  3.3907 -0.2802086E-01 4.729285  
1 1 1 -5  -26 15 o 14.090  2.5277 1975.46    662.504   1900.88    933.580   2051.11    940.300   13.767  3.5032 14.289  3.4474 -0.5218801     4.914998  
1 1 1 -5  -26 16 o 15.774  3.4451 2496.69    1020.03   0.0000     0.0000    2496.69    1020.03   ?       ?      15.774  3.4451 0.000000       3.445143  
1 1 1 -5  -25 5  o 16.134  2.5274 2574.27    761.671   2574.27    761.671   0.0000     0.0000    16.134  2.5274 ?       ?      0.000000       2.527421  
1 1 1 -5  -25 6  o 22.531  3.3417 5008.72    1410.06   5008.72    1410.06   0.0000     0.0000    22.531  3.3417 ?       ?      0.000000       3.341703  
1 1 1 -5  -25 7  o 6.8797  2.4565 387.168    412.326   387.168    412.326   0.0000     0.0000    6.8797  2.4565 ?       ?      0.000000       2.456527  
1 1 1 -5  -25 8  o 9.9442  2.6930 986.305    529.823   986.305    529.823   0.0000     0.0000    9.9442  2.6930 ?       ?      0.000000       2.693045  
1 1 1 -5  -25 9  o 12.305  3.2990 1512.03    799.940   1512.03    799.940   0.0000     0.0000    12.305  3.2990 ?       ?      0.000000       3.299026  
1 1 1 -5  -25 10 o 7.1100  2.5658 403.615    451.142   381.741    642.609   424.873    633.510   7.8233  3.0132 7.9293  3.0070 -0.1060109     4.256901  
1 1 1 -5  -25 11 o 12.853  2.5776 1652.51    617.528   1981.02    856.905   1297.58    890.709   14.043  3.2274 11.626  3.5993 2.417567       4.834315  
1 1 1 -5  -25 12 o 19.527  2.3541 3735.54    869.891   4280.57    1184.62   3097.73    1281.50   20.837  3.0328 17.568  3.8809 3.269396       4.925382  
1 1 1 -5  -25 13 o 12.198  2.6928 1493.56    617.362   1764.53    842.721   1179.69    906.979   13.258  3.3034 11.254  3.6505 2.004572       4.923274  
1 1 1 -5  -25 14 f ?       ?      -533.0494  125.900   -711.7001  317.606   -499.7435  137.135   3.0307  1.4963 1.6584  0.8407 1.372339       1.716357  
1 1 1 -5  -25 15 o 19.673  2.2778 3787.39    849.456   3811.16    1181.66   3761.96    1221.98   19.609  3.2330 19.459  3.3740 0.1498528      4.672854  
1 1 1 -5  -25 16 f 19.531  2.2961 3734.12    849.505   3940.82    1176.21   3508.72    1228.24   19.958  3.1565 18.757  3.5199 1.200907       4.727899  
1 1 1 -5  -25 17 o 19.304  2.5824 3662.38    938.564   4330.18    1362.17   3058.78    1295.04   20.894  3.4995 17.453  3.9364 3.441200       5.267015  
1 1 1 -5  -25 18 o 6.5819  2.6905 141.161    542.351   509.619    879.445   -84.9707   688.961   9.1164  3.5213 6.7377  2.9069 2.378693       4.566177  
1 1 1 -5  -25 19 o 13.256  2.9936 1764.73    748.202   2112.67    1125.20   1488.95    1001.76   14.549  3.9180 12.425  3.8118 2.123278       5.466257  
1 1 1 -5  -25 20 o 7.2710  2.7282 373.807    518.387   -124.7843  748.583   833.204    718.558   6.9500  3.0143 9.6429  3.2540 -2.692891      4.435529  
1 1 1 -5  -25 21 o 15.455  2.2916 2356.57    663.264   2387.20    843.701   2307.00    1073.15   15.468  2.9316 15.156  3.6994 0.3123856      4.720158  
1 1 1 -5  -24 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -24 3  o 13.362  2.6518 1785.20    660.157   1785.20    660.157   0.0000     0.0000    13.362  2.6518 ?       ?      0.000000       2.651803  
1 1 1 -5  -24 4  o 11.296  2.7855 1281.17    603.752   1281.17    603.752   0.0000     0.0000    11.296  2.7855 ?       ?      0.000000       2.785467  
1 1 1 -5  -24 5  o 18.137  2.3996 3232.00    819.903   3232.00    819.903   0.0000     0.0000    18.137  2.3996 ?       ?      0.000000       2.399565  
1 1 1 -5  -24 6  o 18.760  2.3392 3451.24    829.135   3451.24    829.135   0.0000     0.0000    18.760  2.3392 ?       ?      0.000000       2.339198  
1 1 1 -5  -24 7  o 3.9346  1.7814 -169.5094  290.820   -169.5094  290.820   0.0000     0.0000    3.9346  1.7814 ?       ?      0.000000       1.781366  
1 1 1 -5  -24 8  o 24.661  3.1010 5965.17    1444.28   5965.17    1444.28   0.0000     0.0000    24.661  3.1010 ?       ?      0.000000       3.100974  
1 1 1 -5  -24 9  o 7.0490  2.4772 419.422    417.896   598.028    564.746   203.268    621.279   8.3185  2.8827 7.1679  2.8983 1.150563       4.087747  
1 1 1 -5  -24 10 o 48.249  2.3922 22534.46   2222.12   24655.42   3056.50   20156.66   3236.29   50.432  3.1540 45.538  3.7122 4.894585       4.871150  
1 1 1 -5  -24 11 o 10.568  2.7658 1117.88    570.929   1609.55    837.611   691.232    780.268   12.688  3.3641 9.3283  3.3732 3.359753       4.764034  
1 1 1 -5  -24 12 o 26.144  2.2120 6647.39    1106.38   5923.81    1529.49   7441.56    1602.36   24.547  3.3107 27.592  3.0584 -3.044836      4.507207  
1 1 1 -5  -24 13 o 47.960  2.3531 22263.59   2172.81   20677.66   3014.07   23979.47   3135.12   46.150  3.4058 49.725  3.2831 -3.575092      4.730599  
1 1 1 -5  -24 14 o 22.671  2.2286 5010.91    963.126   4698.28    1336.65   5348.50    1388.99   21.817  3.2734 23.322  3.1656 -1.505438      4.553676  
1 1 1 -5  -24 15 o 22.751  2.2410 5046.68    971.872   4806.78    1344.38   5309.30    1406.60   22.075  3.2506 23.227  3.2225 -1.151758      4.577204  
1 1 1 -5  -24 16 o 22.613  2.2491 4986.27    969.181   4305.01    1336.69   5741.41    1407.30   20.840  3.4413 24.189  3.0825 -3.349005      4.619989  
1 1 1 -5  -24 17 o 14.668  2.5610 2138.12    699.055   1870.82    937.527   2472.81    1049.08   13.664  3.5284 15.692  3.5456 -2.027749      5.002126  
1 1 1 -5  -24 18 o 21.801  2.3991 4644.95    993.414   4231.30    1336.53   5155.57    1484.96   20.652  3.4743 22.847  3.4749 -2.195337      4.913834  
1 1 1 -5  -24 19 o 10.619  2.8580 1125.58    598.940   560.264    815.761   1786.72    882.192   9.0371  3.4156 13.349  3.4101 -4.312002      4.826485  
1 1 1 -5  -24 20 o 14.051  2.6746 1970.15    699.244   1963.28    970.137   1977.57    1008.75   13.993  3.5768 14.055  3.6754 -0.6188107E-01 5.128525  
1 1 1 -5  -24 21 o 6.9015  2.5927 335.138    468.482   404.357    674.620   270.665    651.074   8.0272  3.0885 7.5101  2.9908 0.5171714      4.299212  
1 1 1 -5  -24 22 o 15.274  2.5985 2315.67    739.043   2763.85    1042.35   1862.62    1048.00   16.619  3.3632 13.696  3.8191 2.923214       5.088909  
1 1 1 -5  -24 23 o 6.7510  2.6309 263.698    494.272   395.544    669.783   106.039    732.421   7.9795  3.0755 7.4257  3.0898 0.5537863      4.359553  
1 1 1 -5  -23 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -23 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -23 3  o 6.8898  2.5047 371.982    430.935   371.982    430.935   0.0000     0.0000    6.8898  2.5047 ?       ?      0.000000       2.504667  
1 1 1 -5  -23 4  o 9.6321  2.5954 925.951    493.592   925.951    493.592   0.0000     0.0000    9.6321  2.5954 ?       ?      0.000000       2.595401  
1 1 1 -5  -23 5  o 9.2960  2.6048 857.286    486.238   857.286    486.238   0.0000     0.0000    9.2960  2.6048 ?       ?      0.000000       2.604771  
1 1 1 -5  -23 6  o 16.260  2.3242 2604.69    709.081   2604.69    709.081   0.0000     0.0000    16.260  2.3242 ?       ?      0.000000       2.324193  
1 1 1 -5  -23 7  o 30.530  2.2339 9048.38    1307.96   9048.38    1307.96   0.0000     0.0000    30.530  2.2339 ?       ?      0.000000       2.233853  
1 1 1 -5  -23 8  o 27.930  2.2271 7580.58    1191.34   6205.78    1626.84   9170.43    1749.45   25.117  3.4445 30.672  2.9914 -5.554775      4.562166  
1 1 1 -5  -23 9  o 18.269  2.3403 3275.72    806.765   3210.26    1100.10   3351.89    1186.69   17.951  3.2946 18.328  3.4799 -0.3770084     4.792076  
1 1 1 -5  -23 10 o 11.561  2.5852 1342.04    562.701   1425.86    753.376   1236.27    846.257   11.949  3.2007 11.344  3.5076 0.6044626      4.748494  
1 1 1 -5  -23 11 o 11.393  2.5201 1302.94    539.777   1337.20    749.061   1265.93    778.510   11.602  3.2264 11.360  3.3324 0.2423239      4.638415  
1 1 1 -5  -23 12 o 4.9159  2.0358 55.782     315.818   158.106    453.665   -40.4365   439.920   6.1594  2.4816 5.4253  2.3316 0.7340550      3.405048  
1 1 1 -5  -23 13 o 28.292  2.2088 7776.02    1197.26   7733.36    1659.92   7822.28    1728.54   28.129  3.1074 28.279  3.2225 -0.1503658     4.476666  
1 1 1 -5  -23 14 o 6.9997  2.4570 414.469    411.012   435.354    574.395   392.554    588.375   7.7304  2.8776 7.6344  2.8973 0.9595633E-01  4.083479  
1 1 1 -5  -23 15 o 28.698  2.2438 8001.00    1233.69   6871.80    1688.68   9293.56    1806.70   26.462  3.3816 30.871  3.0711 -4.409111      4.568027  
1 1 1 -5  -23 16 o 26.914  1.7520 7024.15    905.658   6128.15    1061.97   9413.57    1734.23   25.095  2.2140 31.086  2.9231 -5.991415      3.666878  
1 1 1 -5  -23 17 o 26.773  2.2295 6969.29    1142.27   6461.12    1581.00   7524.25    1652.17   25.661  3.2640 27.738  3.1394 -2.076529      4.528786  
1 1 1 -5  -23 18 o 9.8814  2.7374 970.648    540.332   753.269    778.867   1172.33    750.228   9.5281  3.3789 10.970  3.2849 -1.441588      4.712542  
1 1 1 -5  -23 19 o 7.8182  2.7230 524.002    504.226   697.361    702.711   340.017    723.928   9.1127  3.2115 8.0328  3.1680 1.079915       4.511123  
1 1 1 -5  -23 20 o 24.873  2.2373 6022.27    1063.21   6179.39    1456.00   5842.77    1556.23   25.111  3.0659 24.364  3.4000 0.7473011      4.578176  
1 1 1 -5  -23 21 o 30.262  1.8385 8875.35    1069.40   8422.75    1290.31   9868.31    1911.18   29.446  2.2870 31.813  3.1522 -2.367002      3.894433  
1 1 1 -5  -23 22 o 24.585  2.3009 5887.35    1079.73   6004.30    1510.75   5765.24    1543.74   24.725  3.2419 24.199  3.3967 0.5262947      4.695506  
1 1 1 -5  -23 23 o 7.1307  2.6440 375.512    484.024   604.443    702.348   168.443    667.972   8.7896  3.1972 7.2892  2.9835 1.500390       4.373080  
1 1 1 -5  -23 24 o 7.7881  2.7615 503.378    520.228   315.601    795.839   643.482    687.435   8.2614  3.3010 8.8761  3.1716 -0.6147099     4.577758  
1 1 1 -5  -23 25 o 12.749  2.7698 1630.74    662.427   1890.20    941.722   1376.62    931.979   13.733  3.5312 11.956  3.6783 1.777086       5.098945  
1 1 1 -5  -22 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -22 2  o 34.694  2.2917 11673.75   1526.91   11673.75   1526.91   0.0000     0.0000    34.694  2.2917 ?       ?      0.000000       2.291728  
1 1 1 -5  -22 3  o 17.865  2.4104 3137.65    810.402   3137.65    810.402   0.0000     0.0000    17.865  2.4104 ?       ?      0.000000       2.410393  
1 1 1 -5  -22 4  o 25.382  2.2505 6269.84    1091.74   6269.84    1091.74   0.0000     0.0000    25.382  2.2505 ?       ?      0.000000       2.250523  
1 1 1 -5  -22 5  o 17.024  3.4225 2899.25    1086.16   2899.25    1086.16   0.0000     0.0000    17.024  3.4225 ?       ?      0.000000       3.422502  
1 1 1 -5  -22 6  o 5.8078  2.4373 39.653     461.565   39.653     461.565   0.0000     0.0000    5.8078  2.4373 ?       ?      0.000000       2.437312  
1 1 1 -5  -22 7  o 11.988  3.3788 1424.13    815.651   1424.13    815.651   0.0000     0.0000    11.988  3.3788 ?       ?      0.000000       3.378782  
1 1 1 -5  -22 8  o 35.837  2.2609 12450.71   1556.80   11512.24   2130.87   13525.13   2279.99   34.376  3.2483 37.289  3.1969 -2.913445      4.557600  
1 1 1 -5  -22 9  o 28.535  2.2408 7911.06    1224.94   6865.28    1682.15   9091.63    1787.28   26.451  3.3694 30.530  3.0731 -4.079554      4.560343  
1 1 1 -5  -22 10 o 23.008  2.2211 5159.31    974.662   5046.85    1344.41   5283.90    1415.06   22.643  3.1604 23.167  3.2523 -0.5231476     4.534953  
1 1 1 -5  -22 11 o 30.780  2.2244 9195.80    1313.29   8556.05    1829.64   9875.72    1886.20   29.589  3.2557 31.829  3.1081 -2.240479      4.501082  
1 1 1 -5  -22 12 o 21.389  2.2264 4465.22    906.200   4191.32    1256.51   4762.10    1308.17   20.581  3.2707 21.981  3.1734 -1.400566      4.557195  
1 1 1 -5  -22 13 o 16.829  2.6070 2799.27    819.871   3678.85    1235.21   2106.58    1096.15   19.227  3.4536 14.515  3.8484 4.711322       5.170791  
1 1 1 -5  -22 14 o 25.951  2.3624 6556.95    1171.03   8447.28    1688.90   4806.73    1625.11   29.423  3.0148 21.973  3.9759 7.449797       4.989709  
1 1 1 -5  -22 15 o 11.699  2.8903 1374.13    649.126   1277.41    1037.94   1436.27    831.886   11.814  3.9094 12.048  3.4180 -0.2330875     5.192877  
1 1 1 -5  -22 16 o 19.933  2.5023 3897.04    942.096   4813.94    1398.08   3134.40    1275.05   22.073  3.3878 17.675  3.8450 4.398024       5.124602  
1 1 1 -5  -22 17 o 23.108  2.4194 5212.83    1063.74   6346.54    1565.24   4239.82    1450.08   25.429  3.2624 20.631  3.7787 4.797941       4.992138  
1 1 1 -5  -22 18 o 10.255  2.9451 1037.69    613.925   1108.52    1030.90   998.761    764.218   11.289  3.8955 10.347  3.3504 0.9415503      5.138155  
1 1 1 -5  -22 19 o 35.249  2.3909 12052.90   1617.97   16429.96   2333.70   8001.61    2245.17   41.143  2.9568 28.480  4.2087 12.66334       5.143482  
1 1 1 -5  -22 20 o 33.135  2.4056 10657.38   1528.85   14547.73   2220.80   7152.70    2107.85   38.699  2.9948 26.897  4.1948 11.80255       5.154176  
1 1 1 -5  -22 21 o 25.326  1.8813 6227.52    913.542   6591.65    1775.36   6096.38    1065.42   25.872  3.6549 25.028  2.2275 0.8441753      4.280247  
1 1 1 -5  -22 22 o 21.965  1.9413 4695.24    815.037   4408.05    1001.39   5258.82    1402.81   21.220  2.4909 23.113  3.2309 -1.892971      4.079622  
1 1 1 -5  -22 23 o 10.896  3.5165 1110.18    842.291   1110.18    842.291   0.0000     0.0000    10.896  3.5165 ?       ?      0.000000       3.516536  
1 1 1 -5  -22 24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -22 25 o 31.858  2.0803 9842.18    1272.88   8878.95    1929.25   10584.70   1693.87   30.135  3.3728 33.000  2.6810 -2.864264      4.308502  
1 1 1 -5  -22 26 o 21.900  2.8092 4707.07    1160.75   4332.82    1677.79   5050.65    1607.55   20.798  4.3187 22.559  3.8266 -1.760832      5.770053  
1 1 1 -5  -21 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -21 2  o 24.895  3.3204 6090.53    1556.57   6090.53    1556.57   0.0000     0.0000    24.895  3.3204 ?       ?      0.000000       3.320379  
1 1 1 -5  -21 3  o 27.741  2.2329 7478.95    1186.14   7478.95    1186.14   0.0000     0.0000    27.741  2.2329 ?       ?      0.000000       2.232899  
1 1 1 -5  -21 4  o 14.020  2.5576 1957.47    666.951   1957.47    666.951   0.0000     0.0000    14.020  2.5576 ?       ?      0.000000       2.557569  
1 1 1 -5  -21 5  o 31.411  2.2096 9574.27    1331.82   9574.27    1331.82   0.0000     0.0000    31.411  2.2096 ?       ?      0.000000       2.209612  
1 1 1 -5  -21 6  o 7.1840  2.6242 399.181    473.840   399.181    473.840   0.0000     0.0000    7.1840  2.6242 ?       ?      0.000000       2.624150  
1 1 1 -5  -21 7  o 11.920  2.4259 1422.12    539.422   1128.28    737.959   1759.25    790.459   10.784  3.2643 13.233  3.1405 -2.448480      4.529773  
1 1 1 -5  -21 8  o 26.855  2.2304 7011.88    1146.33   7426.75    1562.89   6528.81    1686.46   27.572  2.9825 25.770  3.4774 1.802523       4.581223  
1 1 1 -5  -21 9  o 26.318  2.1977 6734.68    1106.80   5439.70    1522.52   8185.97    1611.80   23.484  3.4608 28.969  2.9208 -5.485847      4.528601  
1 1 1 -5  -21 10 o 43.740  2.3554 18527.73   1982.29   21063.26   2772.95   15877.77   2834.84   46.602  3.0987 40.383  3.6751 6.218544       4.807147  
1 1 1 -5  -21 11 o 15.131  2.9018 2285.58    817.106   4079.05    1323.91   1182.04    1038.50   20.263  3.5103 11.526  3.9117 8.737236       5.255837  
1 1 1 -5  -21 12 o 71.820  3.8159 49947.77   5273.59   49947.77   5273.59   0.0000     0.0000    71.820  3.8159 ?       ?      0.000000       3.815858  
1 1 1 -5  -21 13 o 36.002  2.4149 12571.78   1669.33   18557.85   2409.77   7048.86    2314.67   43.745  2.8682 26.629  4.6712 17.11645       5.481524  
1 1 1 -5  -21 14 o 33.247  2.4047 10729.55   1533.55   14532.46   2235.27   7347.80    2107.86   38.677  3.0164 27.278  4.1304 11.39896       5.114594  
1 1 1 -5  -21 15 o 25.627  2.5280 6403.29    1234.88   10214.26   1857.01   3382.07    1653.44   32.385  3.0034 18.362  4.6566 14.02258       5.541160  
1 1 1 -5  -21 16 o 6.8932  2.6255 314.520    484.255   -67.8880   1108.61   404.691    538.329   8.6774  3.7147 7.4713  2.7849 1.206161       4.642697  
1 1 1 -5  -21 17 o 21.138  2.6535 4382.56    1059.43   6518.39    1662.85   2923.23    1374.51   25.755  3.4282 17.062  4.2001 8.693308       5.421594  
1 1 1 -5  -21 18 o 7.4534  2.8774 341.770    586.983   1119.15    1213.13   104.135    670.726   11.748  4.2114 7.1251  2.9601 4.622860       5.147680  
1 1 1 -5  -21 19 o 20.826  2.6711 4256.77    1049.60   5703.41    1680.85   3332.14    1343.79   24.018  3.7460 18.226  3.9333 5.791340       5.431699  
1 1 1 -5  -21 20 o 7.3104  2.9713 194.216    656.913   1170.99    1662.82   13.577     715.081   12.963  4.8815 7.1088  3.0111 5.854412       5.735529  
1 1 1 -5  -21 21 o 38.921  3.5991 14752.43   2674.64   14752.43   2674.64   0.0000     0.0000    38.921  3.5991 ?       ?      0.000000       3.599134  
1 1 1 -5  -21 22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -21 23 o 25.198  2.6105 6196.57    1251.94   7054.52    1776.55   5350.18    1764.53   26.800  3.5173 23.197  4.0882 3.602982       5.393031  
1 1 1 -5  -21 24 o 18.072  3.1210 3244.21    1049.91   4003.94    1542.71   2588.76    1432.94   19.995  4.1319 16.133  4.4534 3.861979       6.074977  
1 1 1 -5  -21 25 f 15.070  3.4605 2281.38    985.866   1951.72    1512.86   2524.71    1299.74   14.493  4.7156 15.885  4.1807 -1.392051      6.302017  
1 1 1 -5  -21 26 o 25.136  2.6660 6169.64    1274.47   6282.88    1831.28   6063.29    1774.80   25.215  3.8853 24.768  3.8343 0.4470215      5.458724  
1 1 1 -5  -21 27 o 32.313  2.5131 10142.93   1555.91   10594.24   2213.18   9701.90    2187.82   32.934  3.5349 31.485  3.6667 1.449219       5.093157  
1 1 1 -5  -21 28 f 11.270  4.0683 1013.20    1134.33   0.0000     0.0000    1013.20    1134.33   ?       ?      11.270  4.0683 0.000000       4.068267  
1 1 1 -5  -20 1  o 42.387  2.3221 17400.74   1893.54   17400.74   1893.54   0.0000     0.0000    42.387  2.3221 ?       ?      0.000000       2.322063  
1 1 1 -5  -20 2  f 18.997  2.3152 3536.46    831.873   3536.46    831.873   0.0000     0.0000    18.997  2.3152 ?       ?      0.000000       2.315237  
1 1 1 -5  -20 3  o 19.549  2.2369 3738.35    829.311   3738.35    829.311   0.0000     0.0000    19.549  2.2369 ?       ?      0.000000       2.236937  
1 1 1 -5  -20 4  o 29.567  2.2147 8488.85    1255.41   8488.85    1255.41   0.0000     0.0000    29.567  2.2147 ?       ?      0.000000       2.214691  
1 1 1 -5  -20 5  o 11.341  2.5121 1290.97    535.662   1290.97    535.662   0.0000     0.0000    11.341  2.5121 ?       ?      0.000000       2.512066  
1 1 1 -5  -20 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -20 7  o 47.168  2.4127 21539.17   2190.46   27781.73   3037.15   14772.03   3162.18   53.558  2.9478 38.878  4.2825 14.68004       5.198978  
1 1 1 -5  -20 8  o 15.820  2.8284 2490.00    832.378   4680.27    1287.28   916.181    1091.19   21.791  3.1502 10.894  3.9817 10.89744       5.077214  
1 1 1 -5  -20 9  o 25.552  2.4325 6361.63    1185.90   9350.74    1726.90   3694.01    1631.39   30.981  2.9207 19.175  4.4857 11.80618       5.352756  
1 1 1 -5  -20 10 o 17.942  2.5652 3171.60    863.565   3507.20    1354.19   2941.59    1121.10   18.713  3.8749 17.142  3.5049 1.570858       5.224891  
1 1 1 -5  -20 11 o 29.228  2.4034 8304.99    1344.67   11801.16   1970.73   5259.40    1839.36   34.834  2.9574 22.966  4.3054 11.86845       5.223291  
1 1 1 -5  -20 12 o 93.476  3.1344 84466.48   5650.32   110388.00  7930.75   57745.32   8052.15   106.851 3.8496 77.140  5.4399 29.71090       6.664269  
1 1 1 -5  -20 13 o 49.070  2.4781 23309.34   2340.77   32678.49   3311.78   13956.30   3308.93   58.099  2.9614 37.734  4.6382 20.36496       5.502982  
1 1 1 -5  -20 14 o 17.208  2.7571 2931.32    885.341   3484.03    1432.73   2589.89    1126.07   18.632  4.0938 16.057  3.7065 2.575447       5.522430  
1 1 1 -5  -20 15 o 46.252  2.4527 20714.52   2182.97   29391.86   3117.21   12363.61   3058.02   55.093  2.9405 35.490  4.5675 19.60247       5.432131  
1 1 1 -5  -20 16 o 32.305  2.4546 10135.34   1519.91   16332.88   2235.25   4805.56    2072.87   41.029  2.8385 21.873  5.0145 19.15662       5.762183  
1 1 1 -5  -20 17 o 11.058  3.1053 1212.59    690.282   1603.54    1279.58   1052.12    819.799   13.197  4.3395 10.650  3.4718 2.547740       5.557373  
1 1 1 -5  -20 18 o 53.802  2.2174 27998.62   2298.98   36126.50   3030.32   16976.62   3528.83   61.112  2.5734 41.693  4.4514 19.41912       5.141735  
1 1 1 -5  -20 19 o 24.457  3.9452 5922.86    1800.01   5922.86    1800.01   0.0000     0.0000    24.457  3.9452 ?       ?      0.000000       3.945215  
1 1 1 -5  -20 20 o 17.245  3.2784 2967.69    1051.95   0.0000     0.0000    2967.69    1051.95   ?       ?      17.245  3.2784 0.000000       3.278353  
1 1 1 -5  -20 21 o 29.970  2.4577 8731.40    1409.99   10397.33   1970.20   6982.38    2018.74   32.661  3.1631 26.586  4.0604 6.075018       5.147010  
1 1 1 -5  -20 22 o 21.817  2.7923 4671.11    1149.52   4620.98    1671.45   4716.10    1583.45   21.509  4.1744 21.769  3.9102 -0.2599010     5.719707  
1 1 1 -5  -20 23 f 21.192  2.6066 4402.28    1044.34   4526.81    1605.92   4311.02    1374.74   21.299  4.0523 20.840  3.5424 0.4582481      5.382330  
1 1 1 -5  -20 24 o 40.793  2.4790 16127.31   1943.69   17603.11   2737.73   14627.38   2760.01   42.565  3.3577 38.741  3.7352 3.823219       5.022562  
1 1 1 -5  -20 25 o 23.059  2.7230 5205.71    1189.24   5835.34    1653.11   4530.33    1712.10   24.316  3.6314 21.277  4.3145 3.039288       5.639370  
1 1 1 -5  -20 26 o 32.112  2.5397 10019.12   1562.14   10812.28   2207.34   9223.29    2211.07   33.280  3.4861 30.670  3.8153 2.610584       5.168077  
1 1 1 -5  -20 27 o 24.859  2.7215 6038.57    1285.21   6191.54    1824.44   5887.90    1810.76   25.024  3.9024 24.378  3.9837 0.6466579      5.576667  
1 1 1 -5  -20 28 o 8.3542  3.5027 88.123     951.852   253.519    1453.33   -36.1170   1259.60   10.540  4.3661 9.3240  3.9746 1.215573       5.904305  
1 1 1 -5  -19 1  o 42.923  2.3075 17841.18   1905.73   17841.18   1905.73   0.0000     0.0000    42.923  2.3075 ?       ?      0.000000       2.307521  
1 1 1 -5  -19 2  o 24.779  2.1929 5975.03    1038.54   5975.03    1038.54   0.0000     0.0000    24.779  2.1929 ?       ?      0.000000       2.192898  
1 1 1 -5  -19 3  o 50.176  2.3806 24365.54   2300.26   24365.54   2300.26   0.0000     0.0000    50.176  2.3806 ?       ?      0.000000       2.380605  
1 1 1 -5  -19 4  o 28.764  2.2145 8036.64    1220.71   8036.64    1220.71   0.0000     0.0000    28.764  2.2145 ?       ?      0.000000       2.214542  
1 1 1 -5  -19 5  o 34.027  2.2981 11231.21   1501.28   11231.21   1501.28   0.0000     0.0000    34.027  2.2981 ?       ?      0.000000       2.298058  
1 1 1 -5  -19 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -19 7  o 67.425  2.7134 43968.44   3525.94   62096.36   4911.05   24683.15   5065.40   80.129  3.1799 50.281  5.2959 29.84822       6.177281  
1 1 1 -5  -19 8  o 35.025  2.3549 11899.10   1583.60   15706.28   2242.99   8115.15    2236.14   40.226  2.9069 28.693  4.1564 11.53317       5.072058  
1 1 1 -5  -19 9  o 17.593  2.5461 3050.96    839.968   5066.77    1244.40   1363.79    1138.45   22.723  2.9019 12.264  4.0954 10.45834       5.019261  
1 1 1 -5  -19 10 o 35.201  2.3130 12016.32   1563.67   15538.66   2200.73   8425.07    2222.15   40.012  2.8670 29.262  4.0399 10.75043       4.953849  
1 1 1 -5  -19 11 o 27.441  2.2108 7318.17    1161.69   6801.31    1611.05   7878.01    1676.67   26.342  3.2347 28.394  3.1085 -2.051645      4.486180  
1 1 1 -5  -19 12 o 42.620  2.3061 17590.87   1891.03   19340.52   2621.25   15692.00   2730.75   44.650  3.0584 40.155  3.5582 4.494499       4.691929  
1 1 1 -5  -19 13 o 57.973  2.4812 32512.00   2771.50   34560.30   3854.78   30320.16   3987.57   59.732  3.3552 55.913  3.7140 3.819073       5.005065  
1 1 1 -5  -19 14 o 16.945  2.3970 2827.72    762.524   2774.68    1071.63   2882.12    1085.24   16.644  3.4474 16.972  3.4292 -0.3277740     4.862542  
1 1 1 -5  -19 15 o 23.432  2.2585 5351.10    1009.39   5820.65    1412.55   4861.15    1442.93   24.359  3.0708 22.170  3.4851 2.189850       4.644946  
1 1 1 -5  -19 16 o 14.829  2.2085 2170.09    613.211   2654.78    796.338   1464.00    961.151   16.379  2.6047 12.289  3.7266 4.089966       4.546623  
1 1 1 -5  -19 17 o 49.070  3.3991 23361.76   3201.18   23361.76   3201.18   0.0000     0.0000    49.070  3.3991 ?       ?      0.000000       3.399059  
1 1 1 -5  -19 18 o 42.135  3.3148 17249.21   2675.64   0.0000     0.0000    17249.21   2675.64   ?       ?      42.135  3.3148 0.000000       3.314833  
1 1 1 -5  -19 19 o 18.552  2.8097 3398.64    975.149   3823.09    1576.67   3135.69    1240.97   19.517  4.2994 17.686  3.7498 1.830982       5.704906  
1 1 1 -5  -19 20 o 56.173  2.4730 30527.49   2676.18   32193.31   3740.02   28779.62   3831.00   57.642  3.3745 54.471  3.6631 3.171444       4.980530  
1 1 1 -5  -19 21 o 22.226  2.5963 4835.21    1093.44   7751.50    1626.36   2429.59    1477.11   28.170  3.0375 15.723  4.5841 12.44692       5.499112  
1 1 1 -5  -19 22 o 32.557  2.5226 10296.26   1573.67   12167.20   2226.81   8429.73    2224.19   35.344  3.3006 29.270  4.0426 6.073648       5.218896  
1 1 1 -5  -19 23 o 57.815  2.3461 32328.95   2614.01   35381.29   3425.22   28071.63   4045.20   60.461  2.9423 53.775  3.9222 6.685539       4.903119  
1 1 1 -5  -19 24 o 24.049  2.7463 5657.54    1252.64   5670.66    1788.76   5644.91    1754.72   23.909  4.0163 23.863  3.9454 0.4556274E-01  5.630004  
1 1 1 -5  -19 25 o 52.071  2.5237 26242.53   2530.31   27458.62   3551.94   24989.53   3605.44   53.213  3.4754 50.737  3.7052 2.475754       5.080029  
1 1 1 -5  -19 26 o 34.070  2.4210 11264.88   1582.54   12352.38   2161.58   10008.66   2323.23   35.625  3.1751 31.965  3.8402 3.659946       4.982835  
1 1 1 -5  -19 27 o 22.719  2.8575 5062.87    1226.10   6807.82    1748.31   3374.06    1719.96   26.318  3.5287 18.359  4.7985 7.958998       5.956312  
1 1 1 -5  -19 28 o 30.067  2.5805 8793.37    1483.91   9854.31    2094.42   7723.99    2102.73   31.757  3.4716 28.000  4.0024 3.756685       5.298185  
1 1 1 -5  -19 29 o 8.3474  3.4325 198.129    889.340   634.765    1460.69   -59.0783   1121.09   11.305  4.4869 8.7444  3.7393 2.560412       5.840748  
1 1 1 -5  -18 1  f 7.9324  2.3363 616.523    382.003   616.523    382.003   0.0000     0.0000    7.9324  2.3363 ?       ?      0.000000       2.336298  
1 1 1 -5  -18 2  o 19.506  2.2170 3721.42    820.362   3721.42    820.362   0.0000     0.0000    19.506  2.2170 ?       ?      0.000000       2.217041  
1 1 1 -5  -18 3  o 60.978  2.5232 35965.98   2964.91   35965.98   2964.91   0.0000     0.0000    60.978  2.5232 ?       ?      0.000000       2.523166  
1 1 1 -5  -18 4  o 25.505  2.2172 6328.58    1081.25   6328.58    1081.25   0.0000     0.0000    25.505  2.2172 ?       ?      0.000000       2.217232  
1 1 1 -5  -18 5  o 47.096  2.3405 21470.79   2122.10   21470.79   2122.10   0.0000     0.0000    47.096  2.3405 ?       ?      0.000000       2.340513  
1 1 1 -5  -18 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -18 7  o 44.807  2.3138 19437.97   1995.35   17890.43   2747.64   21164.79   2902.44   42.914  3.3417 46.705  3.2379 -3.791393      4.653058  
1 1 1 -5  -18 8  o 58.878  2.4901 33533.55   2824.97   34327.88   3916.72   32672.28   4078.40   59.526  3.4215 58.054  3.6563 1.472351       5.007524  
1 1 1 -5  -18 9  o 31.563  2.2274 9667.38    1348.98   10457.50   1859.86   8790.30    1959.53   32.775  2.9707 29.974  3.4478 2.800339       4.551089  
1 1 1 -5  -18 10 o 32.793  3.1004 10476.71   1940.19   10476.71   1940.19   0.0000     0.0000    32.793  3.1004 ?       ?      0.000000       3.100431  
1 1 1 -5  -18 11 o 55.043  2.4527 29313.75   2600.65   33584.56   3600.11   24652.86   3760.92   58.890  3.1773 50.378  3.8959 8.511852       5.027275  
1 1 1 -5  -18 12 o 76.194  2.7626 56132.76   4058.42   60275.71   5655.95   51735.75   5826.80   78.920  3.7214 73.080  4.1456 5.840469       5.570921  
1 1 1 -5  -18 13 o 59.583  2.4983 34340.54   2868.34   35439.10   3989.68   33165.24   4126.69   60.485  3.4296 58.491  3.6718 1.993732       5.024398  
1 1 1 -5  -18 14 o 32.119  2.2368 10009.52   1378.77   11155.29   1918.97   8786.86    1982.32   33.860  2.9645 29.963  3.4910 3.896315       4.579940  
1 1 1 -5  -18 15 o 23.978  3.2084 5650.79    1448.43   5650.79    1448.43   0.0000     0.0000    23.978  3.2084 ?       ?      0.000000       3.208371  
1 1 1 -5  -18 16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -18 17 o 76.654  2.7635 56810.75   4084.24   55831.35   5705.94   57839.76   5848.66   75.939  3.9038 77.295  3.9310 -1.355972      5.540099  
1 1 1 -5  -18 18 o 39.716  2.3055 15282.45   1760.69   17257.29   2453.16   13184.39   2528.53   42.166  3.0328 36.775  3.6066 5.391449       4.712277  
1 1 1 -5  -18 19 o 31.382  2.2698 9559.27    1366.32   8560.65    1903.28   10621.12   1962.61   29.581  3.3930 33.019  3.1146 -3.437616      4.605776  
1 1 1 -5  -18 20 o 8.4896  2.8683 644.891    558.320   424.715    808.066   846.016    772.314   8.6138  3.3619 9.8247  3.3725 -1.210938      4.761958  
1 1 1 -5  -18 21 o 52.202  2.4230 26369.93   2436.00   26193.40   3401.36   26555.83   3490.42   51.971  3.4077 52.327  3.4737 -0.3555145     4.866081  
1 1 1 -5  -18 22 f 29.594  2.3340 8509.24    1323.13   6539.33    2023.69   9980.13    1748.68   25.687  4.2263 32.022  2.8577 -6.334913      5.101776  
1 1 1 -5  -18 23 o 20.494  2.9848 4140.90    1146.65   3494.68    1603.71   4816.81    1640.13   18.652  4.5036 21.993  4.0093 -3.340687      6.029683  
1 1 1 -5  -18 24 o 30.730  2.5659 9182.04    1508.89   8108.13    2115.82   10293.44   2152.43   28.712  3.9178 32.463  3.4879 -3.750587      5.245493  
1 1 1 -5  -18 25 o 30.333  2.5874 8949.28    1501.25   9138.26    2107.02   8754.42    2139.54   30.547  3.6434 29.871  3.7944 0.6763058      5.260443  
1 1 1 -5  -18 26 o 38.975  2.0305 14707.67   1523.02   14362.21   2166.95   15044.91   2141.04   38.454  2.9402 39.371  2.8349 -0.9162865     4.084323  
1 1 1 -5  -18 27 o 47.922  2.5021 22235.40   2307.55   22087.59   3240.27   22387.49   3286.97   47.696  3.5431 48.018  3.5701 -0.3224945     5.029832  
1 1 1 -5  -18 28 o 38.186  2.4956 14140.11   1830.31   15128.38   2575.02   13130.98   2602.07   39.434  3.4149 36.688  3.7241 2.746391       5.052740  
1 1 1 -5  -18 29 o 22.597  2.8294 5007.89    1207.77   4823.06    1709.83   5191.95    1706.26   21.985  4.1799 22.853  4.0123 -0.8684368     5.793974  
1 1 1 -5  -18 30 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -17 1  o 75.702  2.7542 55410.49   4019.91   55410.49   4019.91   0.0000     0.0000    75.702  2.7542 ?       ?      0.000000       2.754243  
1 1 1 -5  -17 2  o 73.388  2.7225 52076.95   3851.90   52076.95   3851.90   0.0000     0.0000    73.388  2.7225 ?       ?      0.000000       2.722541  
1 1 1 -5  -17 3  o 17.534  2.3126 3020.19    764.022   3020.19    764.022   0.0000     0.0000    17.534  2.3126 ?       ?      0.000000       2.312621  
1 1 1 -5  -17 4  o 26.399  2.2077 6776.37    1115.23   6776.37    1115.23   0.0000     0.0000    26.399  2.2077 ?       ?      0.000000       2.207715  
1 1 1 -5  -17 5  o 28.876  2.2145 8098.65    1225.50   7166.37    1691.32   9129.14    1778.18   27.041  3.3074 30.596  3.0500 -3.554924      4.499056  
1 1 1 -5  -17 6  o 100.216 4.6148 97184.46   8907.54   0.0000     0.0000    97184.46   8907.54   ?       ?      100.216 4.6148 0.000000       4.614843  
1 1 1 -5  -17 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -17 8  o 30.774  2.1987 9191.07    1298.08   8889.11    1794.09   9522.81    1880.47   30.180  3.1233 31.244  3.1599 -1.064684      4.442942  
1 1 1 -5  -17 9  o 47.635  2.3369 21962.87   2143.22   21942.52   2966.98   21985.08   3099.30   47.559  3.2499 47.595  3.3941 -0.3625488E-01 4.699162  
1 1 1 -5  -17 10 o 167.346 4.6278 270621.50  14941.63  280314.91  21003.36  260689.59  21260.28  170.262 6.3991 164.172 6.7199 6.089813       9.279243  
1 1 1 -5  -17 11 o 92.176  3.0394 82131.00   5403.06   83873.34   7541.86   80293.85   7744.34   93.104  4.2053 91.082  4.4159 2.022491       6.097960  
1 1 1 -5  -17 12 o 11.141  2.7248 1246.54    581.309   1306.60    825.439   1187.43    818.791   11.567  3.4413 11.127  3.4519 0.4400625      4.874238  
1 1 1 -5  -17 13 o 37.529  3.1533 13695.94   2264.28   13695.94   2264.28   0.0000     0.0000    37.529  3.1533 ?       ?      0.000000       3.153292  
1 1 1 -5  -17 14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -17 15 o 43.540  2.3157 18357.18   1940.16   18947.01   2688.85   17716.55   2802.25   44.183  3.1724 42.697  3.4272 1.486092       4.670091  
1 1 1 -5  -17 16 o 37.339  2.2860 13512.63   1640.53   14661.00   2278.90   12277.38   2363.52   38.845  3.0626 35.486  3.4941 3.359055       4.646291  
1 1 1 -5  -17 17 o 85.720  2.9298 71035.09   4843.00   75377.79   6775.44   66498.46   6925.07   88.263  3.9852 82.873  4.3421 5.390648       5.893707  
1 1 1 -5  -17 18 o 32.318  2.2804 10135.63   1414.12   11136.15   1968.73   9069.21    2032.53   33.823  3.0466 30.444  3.5220 3.379257       4.656829  
1 1 1 -5  -17 19 o 28.992  2.2821 8166.76    1267.44   7079.72    1766.72   9319.44    1819.28   26.852  3.4893 30.913  3.0887 -4.060614      4.660021  
1 1 1 -5  -17 20 o 58.369  2.2581 32946.42   2540.53   31180.23   3261.74   35670.57   4050.84   56.746  2.9868 60.680  3.4712 -3.933529      4.579385  
1 1 1 -5  -17 21 o 25.740  2.3301 6450.12    1145.76   8007.72    1604.59   4829.77    1636.59   28.647  2.9422 22.025  3.9947 6.621971       4.961290  
1 1 1 -5  -17 22 o 46.239  2.3663 20699.57   2106.00   21199.29   2941.38   20173.93   3016.71   46.741  3.2794 45.578  3.4530 1.162903       4.762085  
1 1 1 -5  -17 23 o 16.315  3.4856 2669.11    1064.88   2397.49    1543.58   2915.77    1470.96   15.696  4.7145 17.062  4.4268 -1.365238      6.467099  
1 1 1 -5  -17 24 o 12.278  3.7063 1464.16    952.252   2001.47    1355.20   940.136    1338.33   14.416  4.4355 11.624  4.3790 2.792011       6.232911  
1 1 1 -5  -17 25 o 48.255  2.5081 22545.65   2329.33   24937.77   3258.02   20044.33   3331.55   50.709  3.3456 45.400  3.8357 5.309551       5.089743  
1 1 1 -5  -17 26 o 35.126  2.5270 11975.77   1702.79   13291.33   2384.88   10607.69   2432.02   36.947  3.3798 32.914  3.9019 4.032566       5.162189  
1 1 1 -5  -17 27 f 24.435  2.6663 5834.20    1237.82   5457.96    1671.74   6290.81    1841.66   23.473  3.8190 25.228  3.9062 -1.754889      5.462862  
1 1 1 -5  -17 28 o 10.627  3.9285 842.656    1067.07   236.256    1531.42   1414.89    1487.66   10.764  4.4724 13.111  4.6677 -2.347377      6.464534  
1 1 1 -5  -17 29 o 24.714  2.7354 5969.88    1283.69   5765.32    1816.84   6173.79    1813.99   24.108  4.0455 24.990  3.8848 -0.8822517     5.608764  
1 1 1 -5  -17 30 o 13.570  3.5666 1842.67    946.787   1712.11    1352.02   1968.29    1326.27   13.614  4.4598 14.289  4.3864 -0.6745825     6.255411  
1 1 1 -5  -16 1  o 33.026  2.2132 10579.37   1403.44   10579.37   1403.44   0.0000     0.0000    33.026  2.2132 ?       ?      0.000000       2.213204  
1 1 1 -5  -16 2  o 50.458  2.3679 24638.57   2300.95   24638.57   2300.95   0.0000     0.0000    50.458  2.3679 ?       ?      0.000000       2.367880  
1 1 1 -5  -16 3  o 46.125  2.3149 20595.39   2055.48   20595.39   2055.48   0.0000     0.0000    46.125  2.3149 ?       ?      0.000000       2.314912  
1 1 1 -5  -16 4  o 88.153  2.9557 75121.08   5024.79   75121.08   5024.79   0.0000     0.0000    88.153  2.9557 ?       ?      0.000000       2.955735  
1 1 1 -5  -16 5  o 13.990  2.4577 1945.77    639.804   2400.05    889.811   1459.48    920.613   15.493  3.0825 12.224  3.6337 3.269108       4.765063  
1 1 1 -5  -16 6  o 22.820  2.2230 5076.16    967.269   4781.83    1311.95   5426.70    1431.74   22.027  3.1757 23.485  3.2433 -1.457298      4.539188  
1 1 1 -5  -16 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -16 8  o 119.154 3.6052 137217.91  8286.37   156437.41  11590.63  117125.00  11851.09  127.195 4.7268 109.993 5.5975 17.20263       7.326281  
1 1 1 -5  -16 9  o 77.321  2.7872 57804.24   4155.18   65778.73   5775.16   49245.49   5982.98   82.456  3.6356 71.280  4.3672 11.17545       5.682498  
1 1 1 -5  -16 10 o 147.111 4.1972 209143.80  11912.15  230217.80  16715.33  187396.09  16980.44  154.306 5.6186 139.165 6.3347 15.14034       8.467451  
1 1 1 -5  -16 11 o 49.712  3.2817 23966.77   3132.91   23966.77   3132.91   0.0000     0.0000    49.712  3.2817 ?       ?      0.000000       3.281661  
1 1 1 -5  -16 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -16 13 o 17.840  3.6198 3185.16    1204.44   0.0000     0.0000    3185.16    1204.44   ?       ?      17.840  3.6198 0.000000       3.619764  
1 1 1 -5  -16 14 o 21.913  2.3715 4690.91    987.613   5238.56    1378.57   4113.48    1415.56   23.075  3.1778 20.318  3.7455 2.756840       4.911972  
1 1 1 -5  -16 15 o 71.757  3.7521 49855.11   5181.51   49855.11   5181.51   0.0000     0.0000    71.757  3.7521 ?       ?      0.000000       3.752113  
1 1 1 -5  -16 16 o 52.820  2.4199 26996.50   2461.86   26709.45   3425.07   27303.33   3541.02   52.484  3.3975 53.061  3.4747 -0.5776978     4.859657  
1 1 1 -5  -16 17 o 21.471  2.0684 4492.77    847.064   4884.01    1066.70   3824.91    1393.68   22.349  2.5151 19.566  3.8255 2.783201       4.578254  
1 1 1 -5  -16 18 o 42.581  2.3264 17560.00   1905.77   17709.12   2651.24   17400.57   2741.33   42.702  3.2391 42.315  3.3827 0.3870354      4.683383  
1 1 1 -5  -16 19 o 80.231  2.8246 62232.74   4369.74   59097.68   6109.35   65516.57   6252.62   78.127  4.0631 82.277  3.9466 -4.150078      5.664346  
1 1 1 -5  -16 20 o 27.227  1.8763 7192.37    980.562   7597.09    1199.08   6375.37    1703.67   27.960  2.2394 25.448  3.5642 2.511761       4.209287  
1 1 1 -5  -16 21 o 7.0814  2.7110 323.400    518.032   -67.6426   746.479   686.669    719.481   7.0694  3.0377 9.1260  3.2464 -2.056561      4.445972  
1 1 1 -5  -16 22 o 59.459  2.5151 34198.30   2881.50   34089.36   4023.10   34313.05   4129.09   59.312  3.5282 59.502  3.6103 -0.1900444     5.048018  
1 1 1 -5  -16 23 o 16.356  2.6111 2647.84    797.075   5086.75    1477.83   1647.28    946.558   22.690  3.4838 12.896  3.6417 9.793835       5.039677  
1 1 1 -5  -16 24 o 29.862  2.3776 8665.55    1359.84   9947.41    1785.22   6893.77    2098.83   31.963  2.9245 26.384  4.2645 5.578310       5.170915  
1 1 1 -5  -16 25 o 73.290  2.7753 51941.63   3920.97   53147.80   5486.44   50682.46   5605.66   74.090  3.8476 72.336  4.0287 1.753387       5.570845  
1 1 1 -5  -16 26 o 17.092  3.3833 2920.41    1077.20   2597.71    1526.16   3240.79    1520.64   16.217  4.6390 17.965  4.4150 -1.747160      6.404124  
1 1 1 -5  -16 27 o 34.323  2.5369 11437.95   1669.73   11652.52   2336.35   11213.94   2387.17   34.556  3.5514 33.876  3.7095 0.6804771      5.135431  
1 1 1 -5  -16 28 o 37.653  2.2479 13738.88   1627.18   15649.44   2575.08   12468.92   2099.45   40.118  3.3544 35.804  3.0658 4.314037       4.544343  
1 1 1 -5  -16 29 o 47.989  2.5078 22298.07   2316.08   24639.85   3245.05   19866.48   3306.68   50.403  3.3528 45.197  3.8242 5.206261       5.085852  
1 1 1 -5  -16 30 o 38.415  2.4163 14305.66   1783.52   15432.66   2435.82   13003.11   2618.65   39.850  3.1917 36.502  3.7689 3.347950       4.938768  
1 1 1 -5  -16 31 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -15 1  o 89.450  2.9850 77346.61   5149.31   77346.61   5149.31   0.0000     0.0000    89.450  2.9850 ?       ?      0.000000       2.985032  
1 1 1 -5  -15 2  o 78.116  2.7800 58996.37   4187.19   58996.37   4187.19   0.0000     0.0000    78.116  2.7800 ?       ?      0.000000       2.780019  
1 1 1 -5  -15 3  o 51.180  2.3651 25347.03   2331.34   25347.03   2331.34   0.0000     0.0000    51.180  2.3651 ?       ?      0.000000       2.365113  
1 1 1 -5  -15 4  o 73.680  2.7035 52491.09   3840.33   52491.09   3840.33   0.0000     0.0000    73.680  2.7035 ?       ?      0.000000       2.703489  
1 1 1 -5  -15 5  o 83.779  2.9322 67858.50   4736.92   79562.19   6559.63   55104.38   6847.67   90.695  3.7532 75.395  4.7267 15.29990       6.035645  
1 1 1 -5  -15 6  o 48.800  2.3795 23050.31   2235.75   27996.26   3071.20   17474.26   3260.97   53.764  2.9695 42.348  4.0361 11.41534       5.010759  
1 1 1 -5  -15 7  f 65.606  3.7405 41695.72   4719.49   0.0000     0.0000    41695.72   4719.49   ?       ?      65.606  3.7405 0.000000       3.740485  
1 1 1 -5  -15 8  o 36.675  3.1911 13086.36   2237.68   13086.36   2237.68   0.0000     0.0000    36.675  3.1911 ?       ?      0.000000       3.191082  
1 1 1 -5  -15 9  o 49.842  2.3861 24043.06   2290.11   25357.86   3188.61   22642.25   3291.25   51.143  3.2451 48.293  3.5538 2.849400       4.812542  
1 1 1 -5  -15 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -15 11 o 42.415  3.3507 17479.91   2722.36   0.0000     0.0000    17479.91   2722.36   ?       ?      42.415  3.3507 0.000000       3.350712  
1 1 1 -5  -15 12 o 35.513  2.2735 12227.73   1551.03   14806.33   2146.65   9411.14    2243.53   39.053  2.8662 30.983  3.8310 8.069826       4.784548  
1 1 1 -5  -15 13 f 86.488  2.9415 72313.34   4906.03   78191.01   6846.75   66110.90   7033.36   89.900  3.9533 82.626  4.4239 7.274178       5.932901  
1 1 1 -5  -15 14 o 86.793  2.9404 72823.43   4921.49   75500.08   6872.42   70005.81   7051.08   88.332  4.0393 85.038  4.3076 3.294891       5.905206  
1 1 1 -5  -15 15 o 48.441  2.3771 22712.38   2216.94   25251.89   3079.44   19980.13   3194.16   51.042  3.1392 45.339  3.6796 5.702770       4.836738  
1 1 1 -5  -15 16 o 107.805 3.4079 112334.10  7086.15   110890.20  10146.99  113708.70  9900.23   107.050 4.9213 108.413 4.7401 -1.362823      6.832842  
1 1 1 -5  -15 17 o 127.646 3.7539 157466.91  9243.79   162786.41  12980.08  151992.91  13167.31  129.736 5.1912 125.343 5.4526 4.393044       7.528563  
1 1 1 -5  -15 18 o 76.699  2.7702 56878.11   4096.49   57141.89   5722.01   56600.77   5867.35   76.829  3.8689 76.458  3.9874 0.3716583      5.555931  
1 1 1 -5  -15 19 o 29.841  1.9232 8634.16    1102.40   7472.19    1338.86   11080.38   1942.61   27.703  2.5305 33.741  3.0129 -6.038042      3.934610  
1 1 1 -5  -15 20 o 65.657  2.3810 41680.74   3014.10   41866.80   4591.59   41539.86   3995.48   65.747  3.6304 65.513  3.1674 0.2339783      4.817866  
1 1 1 -5  -15 21 o 32.695  2.2921 10372.46   1438.09   10252.71   2002.79   10499.92   2066.24   32.423  3.2419 32.809  3.3060 -0.3860283     4.630334  
1 1 1 -5  -15 22 o 26.102  2.3250 6630.98    1159.73   5471.83    1618.98   7852.68    1662.09   23.523  3.6848 28.350  3.0855 -4.827265      4.806057  
1 1 1 -5  -15 23 o 84.547  2.9181 69106.26   4757.52   72085.17   6661.87   66005.77   6796.44   86.309  4.0077 82.568  4.2769 3.741341       5.861182  
1 1 1 -5  -15 24 o 83.485  2.9168 67383.20   4695.49   67647.15   6596.60   67112.10   6685.15   83.599  4.0984 83.264  4.1707 0.3356476      5.847353  
1 1 1 -5  -15 25 o 51.710  2.0736 25860.74   2066.59   26034.56   2921.65   25686.69   2923.55   51.842  2.9301 51.492  2.9523 0.3499107      4.159553  
1 1 1 -5  -15 26 o 8.4602  3.5046 163.644    936.284   372.711    1517.34   35.092     1189.81   10.968  4.4938 9.1937  3.8887 1.773859       5.942739  
1 1 1 -5  -15 27 o 45.909  2.2360 20399.85   1976.47   20199.31   2531.99   20712.64   3162.18   45.646  2.8871 46.177  3.5738 -0.5306511     4.594254  
1 1 1 -5  -15 28 o 104.679 3.3241 105914.50  6711.44   109450.60  9418.61   102266.80  9565.92   106.366 4.5960 102.799 4.8320 3.567497       6.668675  
1 1 1 -5  -15 29 o 72.009  2.7650 50143.88   3838.06   51730.25   5374.89   48493.43   5482.38   73.094  3.8209 70.752  4.0290 2.341705       5.552711  
1 1 1 -5  -15 30 o 55.207  2.5691 29493.14   2731.50   32949.49   3820.78   25879.96   3906.50   58.316  3.4075 51.620  3.9487 6.695904       5.215659  
1 1 1 -5  -15 31 o 26.544  2.3271 6855.69    1180.83   6322.02    1871.02   7208.98    1522.31   25.284  3.9618 27.164  2.9491 -1.879929      4.938992  
1 1 1 -5  -14 1  o 29.513  2.1750 8456.55    1230.96   8456.55    1230.96   0.0000     0.0000    29.513  2.1750 ?       ?      0.000000       2.174990  
1 1 1 -5  -14 2  o 63.128  2.5343 38542.45   3083.42   38542.45   3083.42   0.0000     0.0000    63.128  2.5343 ?       ?      0.000000       2.534346  
1 1 1 -5  -14 3  o 28.723  2.1846 8012.51    1202.70   8012.51    1202.70   0.0000     0.0000    28.723  2.1846 ?       ?      0.000000       2.184574  
1 1 1 -5  -14 4  o 179.725 6.8936 312360.19  23882.58  312360.19  23882.58  0.0000     0.0000    179.725 6.8936 ?       ?      0.000000       6.893644  
1 1 1 -5  -14 5  o 138.385 4.0183 185073.20  10727.64  201379.59  15011.69  168055.00  15335.85  144.313 5.3959 131.786 6.0418 12.52649       8.100523  
1 1 1 -5  -14 6  o 110.991 3.4412 119067.20  7367.23   135602.91  10292.84  101696.20  10549.58  118.419 4.5090 102.485 5.3487 15.93330       6.995696  
1 1 1 -5  -14 7  o 49.552  2.4323 23766.78   2320.46   31102.08   3245.64   16096.90   3318.83   56.676  2.9758 40.602  4.2977 16.07329       5.227387  
1 1 1 -5  -14 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -14 9  o 128.963 5.3965 160875.41  13410.41  0.0000     0.0000    160875.41  13410.41  ?       ?      128.963 5.3965 0.000000       5.396450  
1 1 1 -5  -14 10 o 51.492  2.4581 25660.90   2437.37   30338.56   3417.43   20818.00   3477.26   55.963  3.1751 46.266  3.9289 9.697128       5.051483  
1 1 1 -5  -14 11 o 195.665 5.2576 369946.81  19848.77  370904.41  27947.36  368972.31  28195.06  195.849 7.4024 195.334 7.4881 0.5147705      10.52933  
1 1 1 -5  -14 12 o 76.034  2.7629 55897.48   4050.22   63378.84   5640.36   47933.09   5819.60   80.935  3.6177 70.324  4.3057 10.61117       5.623806  
1 1 1 -5  -14 13 o 60.753  2.5093 35700.13   2937.71   35292.43   4082.33   36138.00   4230.74   60.354  3.5177 61.070  3.6032 -0.7161751     5.035635  
1 1 1 -5  -14 14 o 143.478 4.0685 198938.00  11261.86  190640.00  15814.89  207474.91  16040.86  140.388 5.8460 146.473 5.6815 -6.084320      8.152012  
1 1 1 -5  -14 15 o 91.919  3.0349 81673.20   5380.03   84245.97   7519.30   78974.63   7700.97   93.312  4.1833 90.328  4.4281 2.984192       6.091620  
1 1 1 -5  -14 16 o 36.922  2.3001 13214.47   1631.94   13754.69   2269.40   12635.97   2348.44   37.610  3.1535 36.013  3.4176 1.597229       4.650210  
1 1 1 -5  -14 17 o 159.553 4.4383 246005.50  13662.50  246522.91  19216.33  245476.50  19428.82  159.660 6.2443 159.317 6.3273 0.3429871      8.889640  
1 1 1 -5  -14 18 o 72.282  2.6998 50520.88   3762.10   51210.88   5249.82   49792.47   5393.94   72.729  3.7504 71.703  3.9101 1.025513       5.417965  
1 1 1 -5  -14 19 o 58.100  2.0299 32634.89   2274.07   30378.93   3219.95   34879.89   3212.11   56.011  2.9876 60.038  2.7779 -4.027103      4.079524  
1 1 1 -5  -14 20 o 63.999  2.3915 39604.77   2950.60   36043.22   3849.15   44679.68   4594.73   61.008  3.2791 67.932  3.5143 -6.924244      4.806476  
1 1 1 -5  -14 21 o 103.620 3.2537 103780.10  6503.04   96380.22   9115.03   111451.30  9280.60   99.794  4.7432 107.340 4.4868 -7.546600      6.529126  
1 1 1 -5  -14 22 o 58.441  2.4985 33038.86   2813.37   30856.79   3921.77   35352.40   4038.19   56.414  3.6188 60.408  3.4762 -3.994015      5.017930  
1 1 1 -5  -14 23 o 65.625  2.6013 41650.03   3290.22   38888.02   4594.12   44558.51   4714.35   63.349  3.7723 67.835  3.6117 -4.485569      5.222484  
1 1 1 -5  -14 24 o 55.650  2.5169 29965.74   2697.98   32740.58   3816.00   27192.31   3815.03   58.129  3.4143 52.934  3.7564 5.195625       5.076173  
1 1 1 -5  -14 25 o 47.435  2.1934 21772.99   2003.83   20086.38   3142.14   22929.12   2601.49   45.466  3.6081 48.650  2.7805 -3.184212      4.555168  
1 1 1 -5  -14 26 o 9.8031  3.6123 724.260    901.016   1445.22    1286.08   29.284     1262.69   12.776  4.3529 9.4563  4.0032 3.319722       5.913800  
1 1 1 -5  -14 27 o 24.699  2.7724 5964.88    1299.60   5680.36    1826.49   6256.63    1849.55   23.917  4.1019 25.154  3.9364 -1.236179      5.685192  
1 1 1 -5  -14 28 o 51.293  2.5383 25467.41   2506.59   27499.97   3501.88   23331.92   3589.45   53.256  3.4230 49.007  3.8229 4.249317       5.131389  
1 1 1 -5  -14 29 o 89.062  3.0385 76681.27   5218.55   79439.87   7313.54   73819.87   7448.60   90.606  4.1910 87.323  4.4314 3.282730       6.099332  
1 1 1 -5  -14 30 o 16.755  3.3340 2806.98    1040.83   2926.96    1484.26   2690.91    1459.94   17.097  4.4522 16.432  4.4789 0.6641922      6.315248  
1 1 1 -5  -14 31 o 51.471  2.5245 25643.22   2501.71   27157.89   3505.86   24071.80   3570.93   52.921  3.4491 49.789  3.7412 3.132130       5.088508  
1 1 1 -5  -13 1  o 77.353  2.7697 57850.83   4130.90   57850.83   4130.90   0.0000     0.0000    77.353  2.7697 ?       ?      0.000000       2.769743  
1 1 1 -5  -13 2  o 70.233  2.6432 47698.00   3578.66   47698.00   3578.66   0.0000     0.0000    70.233  2.6432 ?       ?      0.000000       2.643157  
1 1 1 -5  -13 3  o 28.974  3.0631 8197.04    1688.08   8197.04    1688.08   0.0000     0.0000    28.974  3.0631 ?       ?      0.000000       3.063128  
1 1 1 -5  -13 4  o 205.195 5.5220 406861.19  21862.55  430811.59  30758.07  382405.09  31081.08  211.089 7.5573 198.839 8.1111 12.25032       11.08611  
1 1 1 -5  -13 5  o 194.518 5.2470 365624.59  19692.82  369351.31  27694.29  361812.91  28008.07  195.440 7.3506 193.426 7.5122 2.013794       10.51018  
1 1 1 -5  -13 6  o 18.737  3.2018 3485.63    1116.99   3485.63    1116.99   0.0000     0.0000    18.737  3.2018 ?       ?      0.000000       3.201772  
1 1 1 -5  -13 7  o 146.924 5.9395 208781.41  16818.03  0.0000     0.0000    208781.41  16818.03  ?       ?      146.924 5.9395 0.000000       5.939501  
1 1 1 -5  -13 8  o 212.857 8.0466 438124.31  33017.63  0.0000     0.0000    438124.31  33017.63  ?       ?      212.857 8.0466 0.000000       8.046556  
1 1 1 -5  -13 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -13 10 o 79.452  2.8104 61031.86   4305.40   61707.73   6006.23   60317.52   6174.80   79.846  3.9070 78.931  4.0645 0.9146652      5.637821  
1 1 1 -5  -13 11 o 66.629  2.6028 42932.76   3342.65   44255.96   4654.12   41523.02   4803.88   67.605  3.5775 65.465  3.8163 2.140190       5.230912  
1 1 1 -5  -13 12 o 272.699 7.5630 718620.62  39791.20  653024.38  62321.26  763765.88  51701.45  259.756 12.460 281.080 9.5383 -21.32416      15.69155  
1 1 1 -5  -13 13 o 44.672  2.3231 19321.46   1997.25   19875.83   2769.74   18720.93   2882.73   45.257  3.1894 43.898  3.4276 1.359196       4.681945  
1 1 1 -5  -13 14 o 15.366  2.6088 2343.62    746.519   2168.16    1039.48   2530.51    1072.78   14.698  3.6728 15.874  3.5845 -1.176472      5.132055  
1 1 1 -5  -13 15 o 165.585 4.5579 264953.00  14561.47  254188.09  20483.72  275950.81  20704.10  162.115 6.5562 168.931 6.3576 -6.815842      9.132529  
1 1 1 -5  -13 16 o 90.416  3.0106 79026.22   5249.63   82646.73   7337.16   75228.90   7514.19   92.423  4.1211 88.155  4.4279 4.268661       6.048943  
1 1 1 -5  -13 17 o 33.389  2.3089 10816.12   1479.61   13438.37   2060.14   8022.46    2126.41   37.193  2.8908 28.551  3.9632 8.641905       4.905465  
1 1 1 -5  -13 18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -13 19 o 23.331  2.0693 5297.59    922.731   6620.92    1173.97   3158.68    1492.52   26.079  2.3564 17.737  4.3829 8.342440       4.976189  
1 1 1 -5  -13 20 o 24.809  2.0674 5984.50    981.526   6176.02    1239.84   5662.96    1606.51   25.157  2.5888 23.953  3.5827 1.204113       4.420199  
1 1 1 -5  -13 21 o 70.710  2.5357 48341.64   3457.10   44127.58   4588.09   53876.76   5258.30   67.509  3.5315 74.607  3.6607 -7.097832      5.086442  
1 1 1 -5  -13 22 o 47.121  2.0138 21479.18   1828.30   21893.33   2270.44   20715.26   3083.57   47.552  2.4810 46.186  3.4827 1.365257       4.276061  
1 1 1 -5  -13 23 o 22.869  2.0316 5089.73    887.915   4546.49    1098.69   6112.53    1507.57   21.530  2.7017 24.956  3.2017 -3.425516      4.189329  
1 1 1 -5  -13 24 o 54.059  2.1902 28264.57   2281.76   25685.20   2892.46   32514.44   3712.77   51.493  2.9206 57.932  3.3326 -6.439800      4.431300  
1 1 1 -5  -13 25 o 63.645  2.2711 39162.87   2786.90   37712.92   3920.56   40643.86   3962.32   62.410  3.2642 64.800  3.1759 -2.390556      4.554285  
1 1 1 -5  -13 26 o 10.105  3.7753 734.258    990.407   1964.89    1544.70   -124.7962  1290.60   14.574  4.7665 9.2817  3.9913 5.292351       6.216925  
1 1 1 -5  -13 27 o 92.628  3.0757 82940.24   5494.36   76109.76   7677.59   90110.52   7866.24   88.667  4.4984 96.510  4.2308 -7.842682      6.175355  
1 1 1 -5  -13 28 o 69.918  2.4432 47261.90   3293.90   47740.42   4655.75   46782.35   4660.81   70.230  3.4432 69.518  3.4827 0.7119446      4.897465  
1 1 1 -5  -13 29 o 35.482  2.2411 12205.01   1527.83   12963.91   1971.66   11064.45   2417.12   36.533  2.8163 33.638  3.7865 2.894588       4.719046  
1 1 1 -5  -13 30 o 42.701  2.2203 17654.09   1824.70   17388.86   2336.77   18068.50   2920.94   42.339  2.8750 43.112  3.5394 -0.7738152     4.559898  
1 1 1 -5  -13 31 o 32.475  2.5243 10245.30   1570.71   12306.98   2216.68   8166.27    2225.98   35.551  3.2651 28.790  4.1210 6.761396       5.257743  
1 1 1 -5  -13 32 o 25.123  2.6914 6164.31    1285.44   7501.68    1827.27   4854.04    1808.66   27.652  3.5000 22.030  4.4052 5.622097       5.626310  
1 1 1 -5  -12 1  o 90.873  3.0135 79826.21   5281.23   79826.21   5281.23   0.0000     0.0000    90.873  3.0135 ?       ?      0.000000       3.013508  
1 1 1 -5  -12 2  o 175.347 4.7730 297111.19  16147.83  297111.19  16147.83  0.0000     0.0000    175.347 4.7730 ?       ?      0.000000       4.772984  
1 1 1 -5  -12 3  o 137.977 3.9644 183980.50  10552.70  183980.50  10552.70  0.0000     0.0000    137.977 3.9644 ?       ?      0.000000       3.964399  
1 1 1 -5  -12 4  f 124.266 5.1683 149366.09  12376.00  149366.09  12376.00  0.0000     0.0000    124.266 5.1683 ?       ?      0.000000       5.168315  
1 1 1 -5  -12 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -12 6  o 106.469 4.7502 109676.30  9742.59   0.0000     0.0000    109676.30  9742.59   ?       ?      106.469 4.7502 0.000000       4.750233  
1 1 1 -5  -12 7  o 87.926  2.9693 74736.63   5034.69   81184.87   7035.24   67967.52   7208.17   91.607  3.9862 83.779  4.4713 7.828018       5.990243  
1 1 1 -5  -12 8  o 102.604 3.2567 101756.80  6444.99   112095.30  9029.59   91019.59   9202.05   107.656 4.3521 96.963  4.9303 10.69308       6.576365  
1 1 1 -5  -12 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -12 10 o 176.016 6.7858 299604.69  23023.31  299604.69  23023.31  0.0000     0.0000    176.016 6.7858 ?       ?      0.000000       6.785789  
1 1 1 -5  -12 11 o 85.937  2.9266 71394.98   4850.04   72207.92   6783.54   70544.85   6937.02   86.379  4.0780 85.369  4.2207 1.009705       5.868957  
1 1 1 -5  -12 12 o 270.903 7.0422 709120.62  36811.46  727642.62  51961.07  690458.12  52158.05  274.335 9.8236 267.213 10.126 7.122009       14.10781  
1 1 1 -5  -12 13 f 53.300  2.4235 27488.94   2488.06   29931.12   3462.82   24882.68   3577.26   55.581  3.2401 50.629  3.6838 4.951485       4.906028  
1 1 1 -5  -12 14 o 119.870 3.6744 138875.50  8496.00   127657.90  12347.51  148961.59  11708.27  114.845 5.5840 124.108 4.8946 -9.263283      7.425463  
1 1 1 -5  -12 15 o 166.817 4.8770 268937.69  15694.86  258133.41  23764.75  277295.41  20901.65  163.327 7.5548 169.341 6.4028 -6.013580      9.903104  
1 1 1 -5  -12 16 o 67.466  3.7700 44087.81   4892.46   0.0000     0.0000    44087.81   4892.46   ?       ?      67.466  3.7700 0.000000       3.770044  
1 1 1 -5  -12 17 f 92.316  2.9735 82377.18   5294.23   76796.99   7478.61   87983.00   7495.76   89.074  4.3607 95.368  4.0793 -6.293678      5.971344  
1 1 1 -5  -12 18 o 106.124 3.3369 108856.50  6830.41   96634.35   9739.33   120686.80  9581.91   99.910  5.0642 111.708 4.4505 -11.79838      6.741865  
1 1 1 -5  -12 19 o 88.335  2.9189 75428.63   4972.63   60410.72   6870.46   91950.45   7206.26   78.967  4.5241 97.508  3.8343 -18.54130      5.930376  
1 1 1 -5  -12 20 o 108.409 3.3762 113593.30  7059.75   93532.38   10098.89  132766.59  9872.93   98.274  5.3412 117.177 4.3705 -18.90260      6.901453  
1 1 1 -5  -12 21 o 177.682 4.8452 305075.91  16610.27  299820.19  23389.89  310422.91  23592.35  176.075 6.8919 179.169 6.8309 -3.093307      9.703571  
1 1 1 -5  -12 22 o 88.167  2.9793 75145.88   5065.52   77669.25   7087.03   72510.23   7242.96   89.592  4.1070 86.547  4.3474 3.044815       5.980543  
1 1 1 -5  -12 23 o 81.954  2.8722 64934.91   4538.84   67788.58   6346.92   61948.01   6493.38   83.695  3.9378 79.985  4.2186 3.709381       5.770867  
1 1 1 -5  -12 24 o 35.496  2.3013 12217.58   1569.06   11579.44   2185.57   12896.30   2253.99   34.469  3.3244 36.401  3.2401 -1.932102      4.642215  
1 1 1 -5  -12 25 o 82.357  2.8179 65570.12   4475.25   73337.13   6526.28   58676.27   6148.51   87.062  3.8914 77.845  4.1044 9.217400       5.655887  
1 1 1 -5  -12 26 o 64.647  2.6511 40423.15   3302.80   38710.89   4606.55   42234.49   4737.95   63.203  3.7915 66.030  3.7307 -2.827206      5.319162  
1 1 1 -5  -12 27 o 167.273 4.6189 270384.59  14906.53  258309.50  20986.84  282678.81  21176.47  163.422 6.6638 170.978 6.4248 -7.556396      9.256524  
1 1 1 -5  -12 28 o 23.635  2.6735 5463.01    1198.90   6262.85    1770.68   4785.92    1629.15   25.192  3.7540 21.922  3.9953 3.270012       5.482228  
1 1 1 -5  -12 29 o 24.959  2.7221 6086.66    1290.82   6607.93    1822.88   5562.39    1828.13   25.891  3.7552 23.655  4.1533 2.236195       5.599222  
1 1 1 -5  -12 30 o 31.954  2.0322 9899.17    1247.55   11423.21   1851.89   8632.85    1688.06   34.279  2.8224 29.752  2.9779 4.527159       4.102935  
1 1 1 -5  -12 31 o 32.039  2.2664 9961.56    1393.26   9089.34    1800.26   11264.23   2200.07   30.524  3.0968 33.985  3.3976 -3.461237      4.597116  
1 1 1 -5  -12 32 o 23.914  2.6957 5592.30    1223.28   4848.21    1734.24   6329.11    1725.75   22.038  4.2287 25.345  3.6292 -3.307508      5.572509  
1 1 1 -5  -11 1  o 73.215  2.7044 51831.92   3817.31   51831.92   3817.31   0.0000     0.0000    73.215  2.7044 ?       ?      0.000000       2.704410  
1 1 1 -5  -11 2  o 87.704  2.9498 74358.49   4989.19   74358.49   4989.19   0.0000     0.0000    87.704  2.9498 ?       ?      0.000000       2.949844  
1 1 1 -5  -11 3  o 132.911 5.4964 170869.09  14077.60  170869.09  14077.60  0.0000     0.0000    132.911 5.4964 ?       ?      0.000000       5.496373  
1 1 1 -5  -11 4  o 201.715 7.7027 393467.50  29950.93  0.0000     0.0000    393467.50  29950.93  ?       ?      201.715 7.7027 0.000000       7.702667  
1 1 1 -5  -11 5  o 141.851 4.0654 194456.91  11125.59  196838.30  15613.05  192000.30  15857.72  142.663 5.6783 140.889 5.8408 1.773621       8.146049  
1 1 1 -5  -11 6  f 116.088 3.5038 130246.50  7846.14   125191.90  10997.96  135485.70  11196.96  113.754 5.0186 118.351 4.9095 -4.597588      7.020711  
1 1 1 -5  -11 7  o 112.298 3.4358 121884.40  7442.42   124750.70  10433.52  118915.10  10619.29  113.564 4.7679 110.862 4.9727 2.701752       6.889168  
1 1 1 -5  -11 8  o 156.253 4.3668 235936.91  13164.24  234027.09  18516.00  237888.91  18719.75  155.558 6.1758 156.837 6.1926 -1.279541      8.745788  
1 1 1 -5  -11 9  o 24.511  3.3218 5907.23    1531.95   0.0000     0.0000    5907.23    1531.95   ?       ?      24.511  3.3218 0.000000       3.321825  
1 1 1 -5  -11 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -11 11 o 185.404 5.0171 332164.91  17947.21  323634.50  25289.13  340820.59  25474.26  182.934 7.1722 187.740 7.0386 -4.806702      10.04897  
1 1 1 -5  -11 12 o 128.529 3.7632 159652.20  9330.84   156744.80  13115.04  162632.41  13278.09  127.296 5.3468 129.670 5.3136 -2.374176      7.538066  
1 1 1 -5  -11 13 o 129.339 3.7843 161669.70  9442.35   162640.00  13271.70  160675.09  13436.83  129.673 5.3109 128.882 5.4106 0.7911530      7.581535  
1 1 1 -5  -11 14 o 46.549  2.3476 20976.01   2103.57   21112.59   2926.84   20830.07   3025.41   46.645  3.2698 46.321  3.4059 0.3244934      4.721396  
1 1 1 -5  -11 15 o 32.331  2.2682 10143.23   1407.23   10598.79   1954.21   9652.57    2028.11   32.985  3.1043 31.434  3.3946 1.550453       4.600025  
1 1 1 -5  -11 16 o 124.739 3.8277 150388.00  9210.02   148800.09  13470.95  151781.59  12620.47  124.009 5.6397 125.266 5.2284 -1.256615      7.690395  
1 1 1 -5  -11 17 o 89.773  2.8969 77900.73   5015.79   72865.97   7080.11   82973.49   7106.77   86.765  4.2382 92.612  3.9828 -5.847191      5.815940  
1 1 1 -5  -11 18 o 109.017 3.3990 114871.30  7147.45   100159.30  10231.09  128896.20  9989.29   101.712 5.2261 115.450 4.4889 -13.73727      6.889299  
1 1 1 -5  -11 19 o 217.911 5.7572 458838.00  24206.87  439133.19  34120.90  478805.41  34347.58  213.093 8.3072 222.535 8.0053 -9.442596      11.53664  
1 1 1 -5  -11 20 o 107.439 3.3381 111568.40  6917.83   112687.70  9691.05   110405.60  9878.20   107.928 4.6605 106.821 4.8007 1.106697       6.690786  
1 1 1 -5  -11 21 o 172.829 4.7340 288643.31  15785.97  282771.19  22222.08  294625.09  22428.82  170.994 6.7426 174.549 6.6659 -3.555664      9.481373  
1 1 1 -5  -11 22 o 137.323 3.9546 182240.91  10476.76  179081.30  14722.53  185482.41  14912.04  136.068 5.6148 138.484 5.5873 -2.415649      7.921069  
1 1 1 -5  -11 23 o 54.674  2.4577 28922.80   2588.35   28137.75   3604.77   29758.33   3718.87   53.869  3.4837 55.404  3.4935 -1.535252      4.933617  
1 1 1 -5  -11 24 o 28.413  1.8921 7830.04    1032.31   7615.59    1254.28   8280.29    1817.43   27.986  2.3422 29.098  3.2919 -1.112202      4.040160  
1 1 1 -5  -11 25 o 50.113  2.0813 24291.38   2009.87   23911.96   2513.10   24964.75   3347.95   49.694  2.6280 50.730  3.4376 -1.036789      4.327054  
1 1 1 -5  -11 26 o 83.813  2.9355 67912.97   4744.03   68978.97   6631.93   66795.89   6788.98   84.421  4.0799 83.063  4.2463 1.358147       5.888661  
1 1 1 -5  -11 27 o 147.482 4.4193 210216.80  12572.81  198467.00  16827.80  225063.70  18916.11  143.236 6.0974 152.534 6.4359 -9.298309      8.865615  
1 1 1 -5  -11 28 o 20.171  2.9810 4013.75    1126.30   3730.43    1597.59   4293.71    1588.11   19.272  4.3908 20.723  4.1134 -1.450977      6.016540  
1 1 1 -5  -11 29 o 32.199  2.5269 10073.03   1558.75   9837.43    2187.69   10315.98   2221.50   31.710  3.6382 32.487  3.6013 -0.7761230     5.119155  
1 1 1 -5  -11 30 o 56.692  2.5727 31097.79   2809.32   34874.02   3935.64   27174.79   4011.40   60.000  3.4106 52.902  3.9550 7.097816       5.222466  
1 1 1 -5  -11 31 o 55.971  2.1094 30292.81   2276.03   29133.19   3245.77   31414.66   3192.48   54.842  3.0770 56.964  2.9117 -2.122112      4.236211  
1 1 1 -5  -11 32 o 36.883  2.4737 13194.63   1751.78   13827.33   2454.31   12537.55   2501.13   37.688  3.4089 35.847  3.6644 1.841030       5.004861  
1 1 1 -5  -10 1  o 176.244 4.8204 300161.00  16391.69  300161.00  16391.69  0.0000     0.0000    176.244 4.8204 ?       ?      0.000000       4.820444  
1 1 1 -5  -10 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -10 3  o 66.862  2.6076 43232.75   3360.59   43232.75   3360.59   0.0000     0.0000    66.862  2.6076 ?       ?      0.000000       2.607609  
1 1 1 -5  -10 4  o 30.579  2.1990 9075.99    1289.97   9164.98    1782.95   8978.24    1868.66   30.657  3.0520 30.320  3.2416 0.3367081      4.452261  
1 1 1 -5  -10 5  o 138.195 3.9912 184562.50  10640.56  188147.50  14945.81  180877.80  15152.35  139.478 5.5598 136.744 5.7506 2.733383       7.998760  
1 1 1 -5  -10 6  o 166.039 4.5904 266410.69  14705.30  263909.59  20708.03  268955.00  20885.97  165.193 6.5038 166.767 6.4975 -1.574265      9.193310  
1 1 1 -5  -10 7  f 221.988 5.8907 476172.50  25231.44  495868.91  35592.27  456274.81  35773.71  226.466 8.1514 217.209 8.5449 9.256805       11.80932  
1 1 1 -5  -10 8  f 102.861 3.2405 102266.20  6429.02   98118.29   9011.90   106564.90  9174.29   100.696 4.6467 104.955 4.5370 -4.258453      6.494325  
1 1 1 -5  -10 9  o 178.617 5.2647 308335.69  18140.78  323449.00  27656.96  296923.50  24032.95  182.854 7.8503 175.212 7.1173 7.641220       10.59638  
1 1 1 -5  -10 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -10 11 o 112.107 4.8239 121580.80  10419.36  121580.80  10419.36  0.0000     0.0000    112.107 4.8239 ?       ?      0.000000       4.823893  
1 1 1 -5  -10 12 o 212.186 5.6319 435049.81  23057.56  417353.50  32526.03  452926.19  32691.24  207.740 8.1230 216.436 7.8341 -8.695892      11.28526  
1 1 1 -5  -10 13 o 115.848 3.5560 129714.40  7946.35   109993.50  11483.84  147831.41  11006.99  106.582 5.5988 123.646 4.6177 -17.06387      7.257392  
1 1 1 -5  -10 14 o 39.282  2.2900 14950.96   1729.75   13997.67   2408.59   15966.28   2485.72   37.929  3.3217 40.537  3.2012 -2.608257      4.613169  
1 1 1 -5  -10 15 f 256.801 6.7024 637217.00  33210.96  648958.62  46872.96  625380.50  47062.39  259.074 9.3840 254.310 9.5998 4.764252       13.42441  
1 1 1 -5  -10 16 o 122.491 3.6391 145008.09  8598.92   145000.91  12072.88  145015.50  12250.48  122.435 5.1172 122.438 5.1927 -0.3005981E-02 7.290404  
1 1 1 -5  -10 17 o 29.116  2.2392 8234.44    1249.41   8234.44    1249.41   0.0000     0.0000    29.116  2.2392 ?       ?      0.000000       2.239155  
1 1 1 -5  -10 18 o 92.182  3.0216 82141.45   5371.87   72278.86   7508.65   92482.08   7688.47   86.400  4.5157 97.780  4.0805 -11.38030      6.086255  
1 1 1 -5  -10 19 o 156.487 4.3683 236642.70  13188.33  234211.80  18545.09  239130.00  18758.98  155.619 6.1830 157.247 6.1894 -1.627731      8.748633  
1 1 1 -5  -10 20 o 177.830 4.8497 305586.09  16639.55  303904.31  23424.01  307299.19  23641.27  177.274 6.8550 178.262 6.8802 -0.9878998     9.712243  
1 1 1 -5  -10 21 o 209.592 5.9130 424515.41  23909.89  380833.59  36878.93  456191.00  31404.38  198.360 9.6561 217.228 7.4972 -18.86771      12.22488  
1 1 1 -5  -10 22 o 90.927  2.9935 79919.40   5249.33   72461.66   7292.32   87939.75   7562.39   86.516  4.3788 95.343  4.1169 -8.826424      6.010168  
1 1 1 -5  -10 23 o 93.729  3.0772 84921.34   5562.53   84376.17   7785.82   85489.71   7949.97   93.378  4.3293 93.990  4.3919 -0.6125641     6.166971  
1 1 1 -5  -10 24 o 73.837  2.7343 52716.61   3892.27   53865.27   5434.43   51506.72   5577.37   74.593  3.7849 72.927  3.9752 1.665764       5.488827  
1 1 1 -5  -10 25 o 112.884 3.4562 123160.40  7525.78   124362.90  10559.86  121919.20  10728.27  113.384 4.8336 112.257 4.9609 1.127090       6.926381  
1 1 1 -5  -10 26 o 57.305  2.2838 31759.17   2522.40   33770.30   3287.77   28881.71   3932.66   59.067  2.8910 54.561  3.7552 4.506039       4.739088  
1 1 1 -5  -10 27 f 45.380  2.2170 19932.49   1937.09   19050.80   2476.41   21322.40   3109.27   44.322  2.9092 46.864  3.4599 -2.541428      4.520452  
1 1 1 -5  -10 28 o 68.250  2.6973 45048.80   3548.17   44689.23   4958.41   45426.16   5079.53   67.924  3.7951 68.480  3.8564 -0.5560532     5.410598  
1 1 1 -5  -10 29 o 69.421  2.7096 46605.42   3625.65   45140.29   5073.84   48134.14   5182.79   68.263  3.8645 70.500  3.8209 -2.236794      5.434537  
1 1 1 -5  -10 30 o 66.070  2.6804 42220.07   3412.98   45491.82   4778.24   38812.17   4876.64   68.543  3.6226 63.272  4.0116 5.270473       5.405223  
1 1 1 -5  -10 31 o 32.454  2.1669 10215.51   1350.35   11031.06   1786.36   9128.18    2062.66   33.686  2.7704 30.539  3.5643 3.146616       4.514374  
1 1 1 -5  -10 32 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -9  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -9  2  o 152.548 6.0783 225062.80  17870.96  225062.80  17870.96  0.0000     0.0000    152.548 6.0783 ?       ?      0.000000       6.078282  
1 1 1 -5  -9  3  o 197.575 5.3124 377204.41  20251.43  377204.41  20251.43  0.0000     0.0000    197.575 5.3124 ?       ?      0.000000       5.312376  
1 1 1 -5  -9  4  o 77.237  2.8136 57679.99   4189.84   65329.55   5850.30   49625.00   6003.33   82.171  3.6961 71.556  4.3651 10.61489       5.719701  
1 1 1 -5  -9  5  o 25.561  2.1944 6355.45    1072.79   7550.04    1491.73   5075.82    1543.91   27.820  2.8152 22.640  3.6556 5.180006       4.613964  
1 1 1 -5  -9  6  o 404.446 10.258 1580521.00 80058.43  1546372.00 113140.10 1614767.00 113299.60 399.913 14.674 408.683 14.378 -8.770447      20.54396  
1 1 1 -5  -9  7  o 50.070  2.3767 24262.57   2291.60   25248.15   3198.92   23223.62   3284.38   51.030  3.2631 48.917  3.4998 2.113773       4.785019  
1 1 1 -5  -9  8  o 54.118  2.4233 28337.42   2526.25   27164.22   3525.52   29575.52   3621.73   52.926  3.4684 55.238  3.4117 -2.312309      4.865108  
1 1 1 -5  -9  9  o 208.015 5.5162 418114.00  22140.19  370026.00  31228.42  466713.81  31394.14  195.581 8.2866 219.725 7.4090 -24.14354      11.11586  
1 1 1 -5  -9  10 o 173.241 5.0217 290044.59  16783.14  314738.31  22217.30  257225.30  25613.18  180.428 6.3862 163.010 8.1621 17.41800       10.36361  
1 1 1 -5  -9  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -9  12 o 148.426 4.1842 212893.80  11981.78  200079.20  16867.62  225945.50  17023.03  143.818 6.0869 152.859 5.7769 -9.041595      8.391844  
1 1 1 -5  -9  13 o 75.061  2.7406 54476.61   3966.14   52913.93   5552.23   56104.86   5667.50   73.923  3.9030 76.127  3.8676 -2.204140      5.494732  
1 1 1 -5  -9  14 o 127.589 3.8672 157334.70  9517.78   144680.70  13956.93  168334.80  13012.94  122.263 5.9287 131.935 5.1169 -9.672096      7.831520  
1 1 1 -5  -9  15 o 100.809 3.2011 98227.43   6224.13   94576.76   8730.82   102000.10  8875.47   98.861  4.5855 102.680 4.4867 -3.818924      6.415364  
1 1 1 -5  -9  16 o 72.805  2.6972 51252.55   3785.73   47560.11   5288.84   55132.25   5421.28   70.072  3.9240 75.470  3.7312 -5.398201      5.414743  
1 1 1 -5  -9  17 o 73.665  3.4503 52513.42   4894.81   52513.42   4894.81   0.0000     0.0000    73.665  3.4503 ?       ?      0.000000       3.450283  
1 1 1 -5  -9  18 o 107.221 3.3296 111116.50  6886.05   112078.80  9647.39   110117.00  9831.92   107.636 4.6521 106.682 4.7844 0.9538193      6.673250  
1 1 1 -5  -9  19 o 76.103  2.7530 55998.43   4039.48   53160.90   5634.60   58998.90   5794.12   74.093  3.9521 78.072  3.8549 -3.978264      5.520791  
1 1 1 -5  -9  20 o 118.013 3.6291 134607.00  8261.14   122325.40  11973.92  145763.70  11412.35  112.417 5.5323 122.769 4.8228 -10.35204      7.339376  
1 1 1 -5  -9  21 o 76.145  2.7563 56060.09   4046.53   52125.21   5645.49   60217.71   5803.07   73.363  3.9998 78.878  3.8209 -5.514114      5.531537  
1 1 1 -5  -9  22 o 136.656 4.1092 180488.59  10832.23  186203.59  14597.02  173484.00  16160.15  138.758 5.4579 133.892 6.2671 4.866150       8.310546  
1 1 1 -5  -9  23 f 52.365  2.1326 26521.61   2152.11   25607.35   2708.65   28086.92   3544.21   51.424  2.7373 53.824  3.4275 -2.399422      4.386413  
1 1 1 -5  -9  24 o 106.913 3.3379 110480.30  6883.37   114340.80  9650.35   106482.00  9821.01   108.720 4.6067 104.899 4.8611 3.821205       6.697158  
1 1 1 -5  -9  25 o 60.144  2.5338 34990.79   2936.44   36518.85   4093.44   33370.84   4214.71   61.400  3.4662 58.668  3.7394 2.731628       5.098813  
1 1 1 -5  -9  26 o 49.439  2.4027 23656.97   2287.16   24431.69   3184.24   22831.31   3287.28   50.192  3.3034 48.497  3.5341 1.695370       4.837605  
1 1 1 -5  -9  27 o 18.043  3.1777 3236.66    1066.81   4015.91    1520.99   2482.10    1496.69   20.031  4.0707 15.882  4.6097 4.149592       6.149815  
1 1 1 -5  -9  28 o 62.104  2.6150 37308.74   3129.30   38577.05   4380.46   35986.91   4471.94   63.104  3.6095 60.929  3.8198 2.175243       5.255405  
1 1 1 -5  -9  29 o 60.674  2.6011 35613.00   3040.76   36207.85   4255.71   34992.56   4346.28   61.128  3.6212 60.081  3.7648 1.047100       5.223658  
1 1 1 -5  -9  30 o 32.442  2.4674 10221.92   1534.33   13610.68   2237.73   7215.15    2107.84   37.414  3.1256 27.019  4.1739 10.39433       5.214475  
1 1 1 -5  -9  31 o 51.345  3.5274 25576.71   3476.46   0.0000     0.0000    25576.71   3476.46   ?       ?      51.345  3.5274 0.000000       3.527398  
1 1 1 -5  -9  32 o 53.942  2.4709 28155.14   2567.21   28176.87   3561.60   28131.65   3703.74   53.909  3.4389 53.857  3.5813 0.5273438E-01  4.965085  
1 1 1 -5  -8  1  o 197.636 5.3164 377438.00  20273.05  377438.00  20273.05  0.0000     0.0000    197.636 5.3164 ?       ?      0.000000       5.316406  
1 1 1 -5  -8  2  f 57.851  2.4837 32375.55   2768.39   32375.55   2768.39   0.0000     0.0000    57.851  2.4837 ?       ?      0.000000       2.483711  
1 1 1 -5  -8  3  o 131.002 3.8317 165854.80  9683.57   165854.80  9683.57   0.0000     0.0000    131.002 3.8317 ?       ?      0.000000       3.831724  
1 1 1 -5  -8  4  o 277.057 7.1829 741702.81  38400.20  721055.81  54215.35  762488.38  54397.29  273.071 10.299 280.827 10.046 -7.755890      14.38746  
1 1 1 -5  -8  5  o 306.523 7.9034 907848.88  46745.84  919691.31  66027.41  895948.12  66190.10  308.418 11.104 304.399 11.279 4.018860       15.82739  
1 1 1 -5  -8  6  o 318.907 8.1797 982681.31  50335.05  947628.12  71117.69  1017867.00 71251.52  313.048 11.785 324.473 11.388 -11.42429      16.38808  
1 1 1 -5  -8  7  o 190.161 5.1291 349427.69  18818.80  326519.41  26550.11  372557.19  26677.96  183.736 7.4982 196.298 7.0487 -12.56284      10.29115  
1 1 1 -5  -8  8  o 188.790 5.1060 344410.09  18598.89  337435.59  26236.81  351455.31  26369.30  186.795 7.2870 190.646 7.1749 -3.851013      10.22644  
1 1 1 -5  -8  9  o 464.206 11.714 2082080.00 104933.80 2022537.00 148324.41 2141742.00 148473.30 457.356 16.822 470.676 16.359 -13.31909      23.46457  
1 1 1 -5  -8  10 o 198.266 5.3382 379849.41  20421.05  401982.31  28809.82  357500.31  28950.15  203.903 7.3281 192.256 7.8135 11.64685       10.71228  
1 1 1 -5  -8  11 f 298.259 10.904 860136.62  62699.04  0.0000     0.0000    860136.62  62699.04  ?       ?      298.259 10.904 0.000000       10.90357  
1 1 1 -5  -8  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -8  13 o 168.680 4.6392 274950.59  15098.04  266447.81  21275.08  283577.31  21429.46  165.981 6.6506 171.247 6.4915 -5.266663      9.293574  
1 1 1 -5  -8  14 o 197.185 5.2874 375717.69  20116.63  362229.59  28372.15  389353.19  28526.91  193.534 7.6059 200.668 7.3737 -7.134552      10.59346  
1 1 1 -5  -8  15 f 115.612 3.5779 129188.70  7978.93   124841.20  10966.58  134078.41  11630.48  113.594 5.0114 117.725 5.1279 -4.130402      7.170036  
1 1 1 -5  -8  16 o 61.387  2.5350 36449.44   2998.83   37458.38   4187.08   35386.82   4297.03   62.185  3.5007 60.424  3.7001 1.761463       5.093693  
1 1 1 -5  -8  17 o 249.841 6.5440 603150.88  31547.51  624302.12  44519.33  581816.81  44711.11  254.109 9.0865 245.285 9.4565 8.824127       13.11450  
1 1 1 -5  -8  18 o 91.526  3.0204 80976.37   5331.33   76888.88   7457.29   85249.55   7624.80   89.128  4.3456 93.866  4.2170 -4.737564      6.055306  
1 1 1 -5  -8  19 o 131.735 3.9858 167725.70  10128.56  154570.70  13689.59  183636.80  15055.53  126.396 5.6223 137.788 5.6700 -11.39206      7.984931  
1 1 1 -5  -8  20 o 91.176  3.0030 80359.09   5280.44   90403.91   7497.73   70473.77   7437.97   96.676  4.0247 85.310  4.5309 11.36534       6.060287  
1 1 1 -5  -8  21 o 138.444 4.0952 185236.00  10936.99  157982.50  16194.60  208089.59  14829.84  127.740 6.5869 146.706 5.2427 -18.96577      8.418644  
1 1 1 -5  -8  22 o 127.677 3.7626 157543.00  9267.27   165306.30  13011.90  149551.20  13201.96  130.739 5.1637 124.328 5.5122 6.411423       7.552977  
1 1 1 -5  -8  23 o 123.376 3.6667 147111.70  8726.88   149061.09  12251.38  145103.80  12433.98  124.140 5.1212 122.472 5.2694 1.668022       7.348032  
1 1 1 -5  -8  24 o 103.377 3.3248 103299.90  6629.14   104044.80  9366.23   102552.20  9383.82   103.697 4.6891 102.947 4.7326 0.7500000      6.662246  
1 1 1 -5  -8  25 o 104.187 3.2799 104919.00  6591.17   103980.40  9240.68   105891.10  9404.12   103.668 4.6273 104.616 4.6664 -0.9482803     6.571708  
1 1 1 -5  -8  26 o 67.597  2.6364 44189.68   3435.05   43597.53   4793.21   44814.91   4925.28   67.091  3.7139 68.022  3.7640 -0.9303284     5.287783  
1 1 1 -5  -8  27 o 69.458  2.5392 46646.95   3400.26   50259.50   4557.34   42110.72   5106.84   72.071  3.2830 65.915  4.0311 6.155518       5.198764  
1 1 1 -5  -8  28 o 76.581  2.8275 56706.77   4174.48   62974.03   5847.09   50191.20   5961.79   80.669  3.7636 71.968  4.3093 8.701828       5.721390  
1 1 1 -5  -8  29 o 29.409  2.4706 8410.48    1390.25   10152.39   2051.45   6930.98    1890.62   32.253  3.3419 26.523  3.7995 5.730122       5.060121  
1 1 1 -5  -8  30 o 85.988  4.2369 71570.34   7014.22   0.0000     0.0000    71570.34   7014.22   ?       ?      85.988  4.2369 0.000000       4.236905  
1 1 1 -5  -8  31 o 40.386  2.3330 15802.22   1811.87   14975.53   2508.62   16703.76   2619.73   39.239  3.3422 41.461  3.2990 -2.221386      4.696152  
1 1 1 -5  -8  32 o 30.321  2.3060 8928.49    1340.18   7743.53    1849.33   10239.06   1944.88   28.104  3.4818 32.411  3.1468 -4.307222      4.693063  
1 1 1 -5  -7  1  o 300.142 7.7426 870448.38  44841.63  870448.38  44841.63  0.0000     0.0000    300.142 7.7426 ?       ?      0.000000       7.742609  
1 1 1 -5  -7  2  o 194.348 5.2420 364986.19  19656.80  364986.19  19656.80  0.0000     0.0000    194.348 5.2420 ?       ?      0.000000       5.242030  
1 1 1 -5  -7  3  o 143.001 4.0891 197620.80  11281.21  197620.80  11281.21  0.0000     0.0000    143.001 4.0891 ?       ?      0.000000       4.089150  
1 1 1 -5  -7  4  o 131.648 3.8740 167495.59  9838.63   178955.41  13844.47  155803.00  13984.45  136.033 5.2799 126.896 5.7212 9.137657       7.785212  
1 1 1 -5  -7  5  o 351.715 8.9987 1195270.00 61071.96  1214415.00 86294.85  1176058.00 86442.95  354.412 12.628 348.754 12.857 5.657532       18.02116  
1 1 1 -5  -7  6  o 104.800 3.2983 106157.30  6667.17   103624.40  9385.73   108737.20  9472.46   103.486 4.7086 106.017 4.6378 -2.530525      6.609119  
1 1 1 -5  -7  7  o 261.195 6.7974 659208.62  34258.59  630594.62  48395.44  687949.62  48502.67  255.360 9.8318 266.752 9.4300 -11.39127      13.62313  
1 1 1 -5  -7  8  o 352.910 9.0013 1203402.00 61297.59  1161133.00 86625.09  1245793.00 86750.83  346.527 12.967 358.970 12.533 -12.44321      18.03386  
1 1 1 -5  -7  9  o 257.504 6.7054 640710.81  33317.36  611906.00  47057.38  669664.19  47178.59  251.547 9.7050 263.183 9.2969 -11.63580      13.43947  
1 1 1 -5  -7  10 o 238.861 6.2637 551298.38  28869.02  530819.81  40761.86  571908.38  40892.36  234.289 9.0258 243.212 8.7203 -8.922775      12.55025  
1 1 1 -5  -7  11 o 55.927  2.4601 30261.46   2650.58   32528.31   3721.69   27928.13   3775.86   57.944  3.3400 53.655  3.6660 4.289345       4.959346  
1 1 1 -5  -7  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -7  13 o 160.336 7.1735 248731.30  22155.96  248731.30  22155.96  0.0000     0.0000    160.336 7.1735 ?       ?      0.000000       7.173497  
1 1 1 -5  -7  14 o 179.920 5.2240 312840.59  18132.13  319033.50  23940.22  304508.31  27769.12  181.640 6.8370 177.396 8.1272 4.243484       10.62056  
1 1 1 -5  -7  15 o 212.853 5.6448 437789.91  23183.37  416432.81  32704.59  459361.59  32868.51  207.508 8.1770 217.971 7.8209 -10.46230      11.31503  
1 1 1 -5  -7  16 o 260.184 11.575 654965.50  58014.02  654965.50  58014.02  0.0000     0.0000    260.184 11.575 ?       ?      0.000000       11.57475  
1 1 1 -5  -7  17 o 58.777  2.4890 33419.21   2818.90   29449.45   3932.71   37613.94   4042.62   55.100  3.7176 62.322  3.3714 -7.221684      5.018651  
1 1 1 -5  -7  18 o 49.416  2.3849 23634.69   2269.26   24932.61   3157.42   22247.97   3263.64   50.711  3.2410 47.869  3.5558 2.842045       4.811223  
1 1 1 -5  -7  19 o 134.143 3.8631 173898.50  9997.17   158008.00  14040.38  190239.30  14237.95  127.793 5.7034 140.263 5.2656 -12.47028      7.762436  
1 1 1 -5  -7  20 o 71.977  2.5462 50087.86   3533.78   49817.68   4701.37   50438.74   5357.75   71.747  3.4028 72.171  3.8581 -0.4239273     5.144270  
1 1 1 -5  -7  21 o 180.420 4.8997 314549.81  17056.20  304565.81  24014.71  324712.59  24228.95  177.460 7.0211 183.251 6.8585 -5.790497      9.814991  
1 1 1 -5  -7  22 o 164.287 4.8205 260842.30  15277.68  251779.91  23092.74  267896.19  20373.64  161.306 7.4330 166.444 6.3499 -5.137939      9.776050  
1 1 1 -5  -7  23 o 82.805  2.8857 66288.45   4607.52   69901.86   6441.56   62502.99   6593.12   84.992  3.9352 80.341  4.2646 4.650856       5.802796  
1 1 1 -5  -7  24 o 77.680  2.7863 58340.94   4173.17   57167.80   5820.13   59582.28   5986.91   76.844  3.9350 78.452  3.9644 -1.608650      5.585758  
1 1 1 -5  -7  25 f 89.584  3.0071 77579.90   5195.11   79253.70   7272.68   75835.89   7423.64   90.500  4.1724 88.514  4.3562 1.986000       6.032056  
1 1 1 -5  -7  26 o 93.830  3.0883 85104.10   5588.61   87572.15   7826.77   82536.83   7982.52   95.136  4.2709 92.345  4.4895 2.791664       6.196471  
1 1 1 -5  -7  27 o 49.229  3.4649 23517.62   3273.15   0.0000     0.0000    23517.62   3273.15   ?       ?      49.229  3.4649 0.000000       3.464941  
1 1 1 -5  -7  28 o 15.371  4.4789 2322.62    1410.51   2322.62    1410.51   0.0000     0.0000    15.371  4.4789 ?       ?      0.000000       4.478946  
1 1 1 -5  -7  29 o 50.341  2.6025 24536.31   2521.55   0.0000     0.0000    24536.31   2521.55   ?       ?      50.341  2.6025 0.000000       2.602490  
1 1 1 -5  -7  30 o 33.505  2.3013 10890.98   1480.05   11575.27   2050.97   10147.42   2137.93   34.483  3.1133 32.229  3.4906 2.253891       4.677290  
1 1 1 -5  -7  31 o 69.743  2.6935 47038.25   3621.01   50778.86   5043.98   43060.49   5201.42   72.427  3.6176 66.655  4.0600 5.771584       5.437855  
1 1 1 -5  -7  32 o 40.288  1.6443 15699.24   1276.63   17047.03   1793.06   14313.59   1818.07   41.958  2.2207 38.422  2.4631 3.535873       3.316438  
1 1 1 -5  -6  1  o 208.662 5.5587 420720.50  22379.91  420720.50  22379.91  0.0000     0.0000    208.662 5.5587 ?       ?      0.000000       5.558693  
1 1 1 -5  -6  2  o 245.434 6.4252 582060.62  30428.43  582060.62  30428.43  0.0000     0.0000    245.434 6.4252 ?       ?      0.000000       6.425221  
1 1 1 -5  -6  3  o 55.624  2.4561 29934.06   2631.83   29934.06   2631.83   0.0000     0.0000    55.624  2.4561 ?       ?      0.000000       2.456067  
1 1 1 -5  -6  4  o 245.506 6.4466 582401.19  30538.28  578590.38  43121.61  586235.38  43253.98  244.615 9.1442 246.229 9.1119 -1.614212      12.90904  
1 1 1 -5  -6  5  o 192.109 5.2077 356626.31  19302.83  369085.81  27231.39  344043.69  27365.74  195.374 7.2297 188.609 7.5282 6.765442       10.43756  
1 1 1 -5  -6  6  o 142.841 4.0915 197179.41  11275.08  196835.00  15902.02  197527.50  15989.08  142.658 5.7840 142.908 5.8055 -0.2502289     8.195070  
1 1 1 -5  -6  7  o 209.177 5.5784 422802.50  22514.67  404575.31  31800.14  441122.59  31881.12  204.533 8.0666 213.597 7.7416 -9.064301      11.18040  
1 1 1 -5  -6  8  o 360.934 9.1942 1258742.00 64034.98  1196562.00 90505.88  1321069.00 90612.48  351.767 13.347 369.663 12.712 -17.89594      18.43158  
1 1 1 -5  -6  9  o 213.074 5.6626 438698.69  23280.37  418938.19  32869.45  458589.41  32977.63  208.132 8.1936 217.786 7.8536 -9.653992      11.34964  
1 1 1 -5  -6  10 o 329.846 8.4530 1051256.00 53801.43  1048824.00 76030.49  1053695.00 76143.06  329.355 11.973 330.121 11.963 -0.7653503     16.92571  
1 1 1 -5  -6  11 o 227.672 8.5259 501220.69  37420.52  0.0000     0.0000    501220.69  37420.52  ?       ?      227.672 8.5259 0.000000       8.525851  
1 1 1 -5  -6  12 o 214.799 8.0999 446150.50  33539.83  0.0000     0.0000    446150.50  33539.83  ?       ?      214.799 8.0999 0.000000       8.099862  
1 1 1 -5  -6  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -6  14 o 124.090 3.6810 148817.50  8811.57   154850.50  12394.40  142652.30  12529.57  126.534 5.0825 121.428 5.3562 5.106117       7.383804  
1 1 1 -5  -6  15 o 268.406 9.8604 696579.31  51024.32  696579.31  51024.32  0.0000     0.0000    268.406 9.8604 ?       ?      0.000000       9.860382  
1 1 1 -5  -6  16 f 227.053 5.9799 498144.31  26198.48  479416.91  36969.84  517035.50  37131.17  222.655 8.6140 231.249 8.3280 -8.593689      11.98151  
1 1 1 -5  -6  17 o 160.711 4.7804 249616.91  14820.35  259152.09  22375.15  242163.91  19781.89  163.670 7.0958 158.230 6.4874 5.439774       9.614374  
1 1 1 -5  -6  18 o 218.164 5.7658 459906.41  24271.14  438519.91  34231.13  481528.00  34418.78  212.942 8.3401 223.168 7.9990 -10.22578      11.55600  
1 1 1 -5  -6  19 o 97.803  3.1674 92460.63   5974.71   110666.10  8391.04   73738.64   8509.23   106.978 4.0690 87.240  5.0725 19.73796       6.502840  
1 1 1 -5  -6  20 f 34.747  2.2961 11709.28   1532.15   13750.68   2130.45   9522.45    2205.03   37.621  2.9561 31.180  3.7362 6.440273       4.764198  
1 1 1 -5  -6  21 o 146.153 4.1407 206426.80  11675.58  203482.20  16411.88  209444.20  16613.50  145.047 5.8711 147.160 5.8575 -2.113556      8.293347  
1 1 1 -5  -6  22 o 50.064  2.0726 24243.87   1999.52   24695.63   2506.29   23452.89   3316.36   50.506  2.5781 49.158  3.5166 1.348736       4.360366  
1 1 1 -5  -6  23 o 110.365 3.3939 117726.50  7225.07   115430.50  10132.60  120101.30  10305.18  109.229 4.8153 111.422 4.8004 -2.192863      6.799291  
1 1 1 -5  -6  24 o 115.506 3.5030 128945.20  7804.99   129058.70  10953.24  128828.10  11124.61  115.505 4.9216 115.398 5.0037 0.1069641      7.018509  
1 1 1 -5  -6  25 o 147.316 4.1790 209725.09  11877.33  210543.30  16708.77  208889.41  16886.80  147.546 5.8757 146.961 5.9624 0.5850677      8.370983  
1 1 1 -5  -6  26 o 66.466  2.6225 42724.03   3359.68   44562.06   4689.10   40785.12   4816.04   67.838  3.5920 64.876  3.8614 2.962425       5.273801  
1 1 1 -5  -6  27 o 32.997  3.1034 10606.76   1954.43   10606.76   1954.43   0.0000     0.0000    32.997  3.1034 ?       ?      0.000000       3.103411  
1 1 1 -5  -6  28 o 27.199  3.3654 7252.60    1730.04   0.0000     0.0000    7252.60    1730.04   ?       ?      27.199  3.3654 0.000000       3.365353  
1 1 1 -5  -6  29 o 14.883  2.5180 2197.99    697.918   2166.47    926.629   2239.32    1060.96   14.687  3.3424 14.935  3.6982 -0.2476635     4.984807  
1 1 1 -5  -6  30 o 83.598  2.9161 67565.27   4700.79   70950.99   6565.02   64002.98   6734.04   85.627  3.9809 81.300  4.3043 4.326607       5.863019  
1 1 1 -5  -6  31 o 28.199  1.8400 7711.19    996.562   7231.49    1187.83   8851.45    1831.36   27.271  2.2761 30.107  3.1986 -2.835842      3.925795  
1 1 1 -5  -6  32 o 26.240  2.3241 6700.61    1165.56   7225.38    1606.90   6117.98    1693.18   27.176  3.1181 24.911  3.6259 2.265619       4.782244  
1 1 1 -5  -5  1  o 225.902 6.0043 493115.31  26171.37  493115.31  26171.37  0.0000     0.0000    225.902 6.0043 ?       ?      0.000000       6.004280  
1 1 1 -5  -5  2  o 259.084 6.7493 648596.62  33740.84  648596.62  33740.84  0.0000     0.0000    259.084 6.7493 ?       ?      0.000000       6.749257  
1 1 1 -5  -5  3  o 152.038 4.2916 223382.50  12588.37  223382.50  12588.37  0.0000     0.0000    152.038 4.2916 ?       ?      0.000000       4.291634  
1 1 1 -5  -5  4  o 109.376 3.4451 115631.80  7267.97   124912.20  10154.24  105883.00  10407.37  113.643 4.6365 104.588 5.1686 9.054237       6.943465  
1 1 1 -5  -5  5  o 160.831 4.4911 249964.59  13935.74  238812.59  19648.58  261252.70  19768.18  157.130 6.4890 164.368 6.2389 -7.238388      9.001729  
1 1 1 -5  -5  6  o 119.428 3.6051 137850.91  8305.35   147832.80  11705.54  127731.40  11785.96  123.635 4.9123 114.890 5.3264 8.745338       7.245788  
1 1 1 -5  -5  7  o 145.232 4.1435 203834.09  11609.66  208637.91  16380.52  198985.50  16456.83  146.879 5.7861 143.429 5.9542 3.450119       8.302536  
1 1 1 -5  -5  8  o 380.944 13.741 1403094.00 100922.90 0.0000     0.0000    1403094.00 100922.90 ?       ?      380.944 13.741 0.000000       13.74076  
1 1 1 -5  -5  9  o 144.259 4.1086 201111.41  11434.57  189599.80  16124.22  212757.30  16218.04  139.999 5.9776 148.329 5.6721 -8.330078      8.240414  
1 1 1 -5  -5  10 o 338.107 8.6582 1104570.00 56487.49  1119319.00 79832.66  1089783.00 79938.20  340.251 12.169 335.719 12.351 4.531677       17.33840  
1 1 1 -5  -5  11 o 160.899 6.3229 250365.59  19608.78  250365.59  19608.78  0.0000     0.0000    160.899 6.3229 ?       ?      0.000000       6.322877  
1 1 1 -5  -5  12 o 206.624 5.5309 412544.31  22050.25  439170.31  31126.06  385720.00  31241.78  213.129 7.5743 199.700 8.1177 13.42917       11.10260  
1 1 1 -5  -5  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -5  14 o 322.653 11.709 1006567.00 72838.10  1006567.00 72838.10  0.0000     0.0000    322.653 11.709 ?       ?      0.000000       11.70884  
1 1 1 -5  -5  15 o 161.196 4.4809 251097.41  13935.62  254583.50  19638.80  247561.80  19777.82  162.252 6.2794 159.990 6.4141 2.261932       8.976151  
1 1 1 -5  -5  16 o 31.728  2.2656 9770.08    1379.11   9120.67    1926.71   10452.38   1974.89   30.554  3.3185 32.749  3.1619 -2.194672      4.583675  
1 1 1 -5  -5  17 o 44.580  3.2731 19293.54   2798.27   19293.54   2798.27   0.0000     0.0000    44.580  3.2731 ?       ?      0.000000       3.273101  
1 1 1 -5  -5  18 o 23.636  2.3263 5446.75    1048.12   5666.43    1462.89   5215.03    1502.43   24.008  3.2377 22.978  3.4957 1.029411       4.764717  
1 1 1 -5  -5  19 o 155.196 4.6075 232779.50  13794.19  232116.50  20739.25  233305.59  18472.73  154.887 6.9511 155.317 6.1709 -0.4299622     9.295041  
1 1 1 -5  -5  20 o 110.425 3.3974 117855.00  7236.53   122339.80  10145.33  113209.90  10325.02  112.463 4.6814 108.165 4.9560 4.297577       6.817450  
1 1 1 -5  -5  21 o 136.097 4.0912 179015.59  10740.78  185480.00  14473.28  171091.41  16024.37  138.489 5.4220 132.964 6.2580 5.525345       8.280175  
1 1 1 -5  -5  22 o 72.642  2.6964 51024.12   3776.08   47304.03   5270.11   54948.83   5413.12   69.882  3.9207 75.344  3.7319 -5.461533      5.412851  
1 1 1 -5  -5  23 o 37.808  2.3045 13853.91   1674.67   14197.80   2332.02   13487.74   2406.41   38.212  3.1891 37.220  3.3848 0.9919014      4.650515  
1 1 1 -5  -5  24 o 59.822  2.0596 34597.34   2375.86   34625.36   3355.86   34569.17   3364.09   59.811  2.9141 59.762  2.9237 0.4913712E-01  4.127939  
1 1 1 -5  -5  25 o 151.497 4.2705 221796.59  12481.92  223114.00  17564.45  220452.59  17741.08  151.889 5.9998 150.975 6.0973 0.9139099      8.554235  
1 1 1 -5  -5  26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -5  27 o 36.650  2.2388 13018.78   1577.02   11423.18   2185.83   14750.99   2277.49   34.231  3.3493 38.966  3.0508 -4.734398      4.530457  
1 1 1 -5  -5  28 f 58.223  2.2334 32780.99   2506.63   31865.06   3201.47   34231.99   4029.51   57.373  2.8989 59.436  3.5264 -2.063980      4.564922  
1 1 1 -5  -5  29 o 45.524  2.3626 20065.50   2070.03   19865.33   2872.75   20281.69   2985.44   45.236  3.3113 45.703  3.4069 -0.4670906     4.751009  
1 1 1 -5  -5  30 o 100.585 3.2340 97794.70   6273.83   92105.13   8839.24   103570.80  8906.22   97.552  4.7058 103.470 4.4676 -5.917717      6.488734  
1 1 1 -5  -5  31 o 67.652  2.6616 44261.88   3470.61   48647.16   4831.27   39585.78   4988.90   70.891  3.5401 63.899  4.0639 6.991627       5.389571  
1 1 1 -5  -5  32 o 13.007  2.7867 1696.53    678.903   1743.39    934.304   1644.11    988.187   13.220  3.5746 12.923  3.7441 0.2969093      5.176495  
1 1 1 -5  -4  1  o 85.967  2.9468 71445.00   4885.02   83372.04   6900.79   59464.73   6916.17   92.840  3.8573 78.340  4.5915 14.49986       5.996736  
1 1 1 -5  -4  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -4  3  o 104.861 3.3159 106282.00  6706.56   106282.00  6706.56   0.0000     0.0000    104.861 3.3159 ?       ?      0.000000       3.315916  
1 1 1 -5  -4  4  o 77.944  2.8098 58739.21   4222.56   58739.21   4222.56   0.0000     0.0000    77.944  2.8098 ?       ?      0.000000       2.809801  
1 1 1 -5  -4  5  o 73.396  2.7511 52089.67   3892.56   48634.98   5466.84   55642.28   5543.78   70.856  4.0115 75.816  3.7984 -4.959045      5.524494  
1 1 1 -5  -4  6  o 188.798 5.1214 344442.00  18656.05  340984.59  26338.19  347923.31  26429.32  187.777 7.2768 189.682 7.2281 -1.905624      10.25654  
1 1 1 -5  -4  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -4  8  o 218.051 5.7960 459433.69  24385.30  476103.19  34449.29  442693.00  34522.86  221.904 8.0520 213.953 8.3714 7.950455       11.61531  
1 1 1 -5  -4  9  o 200.524 5.3811 388548.50  20819.78  384551.50  29401.57  392568.50  29485.84  199.415 7.6487 201.488 7.5912 -2.073151      10.77634  
1 1 1 -5  -4  10 o 78.547  2.8021 59649.40   4243.69   58273.07   5966.48   61058.53   6037.12   77.582  3.9957 79.421  3.9485 -1.839737      5.617474  
1 1 1 -5  -4  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -4  12 o 171.156 4.7065 283082.59  15542.09  286528.19  21925.63  279602.69  22034.45  172.133 6.6079 170.032 6.7235 2.100632       9.427130  
1 1 1 -5  -4  13 f 443.450 15.899 1901280.00 135940.59 0.0000     0.0000    1901280.00 135940.59 ?       ?      443.450 15.899 0.000000       15.89933  
1 1 1 -5  -4  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -4  15 o 55.995  2.4491 30333.99   2641.99   28972.18   3681.20   31780.54   3794.02   54.664  3.5055 57.266  3.4466 -2.602074      4.916073  
1 1 1 -5  -4  16 o 106.215 3.3512 109043.50  6865.39   122979.80  9550.54   94141.58   9875.89   112.768 4.3938 98.602  5.2048 14.16623       6.811401  
1 1 1 -5  -4  17 o 37.248  1.9298 13433.18   1383.46   10835.23   1674.52   19019.76   2455.55   33.396  2.6173 44.288  2.8868 -10.89196      3.896615  
1 1 1 -5  -4  18 o 231.612 8.6559 518714.09  38648.80  0.0000     0.0000    518714.09  38648.80  ?       ?      231.612 8.6559 0.000000       8.655855  
1 1 1 -5  -4  19 o 133.412 3.8834 172010.80  9994.85   185881.30  14049.16  157796.59  14222.13  138.646 5.2566 127.704 5.7817 10.94166       7.814089  
1 1 1 -5  -4  20 f 135.488 3.8938 177401.41  10177.66  163630.59  14299.61  191539.59  14489.04  130.051 5.7074 140.740 5.3405 -10.68855      7.816352  
1 1 1 -5  -4  21 o 170.149 4.9712 279786.59  16317.46  282252.00  21598.52  276508.41  24906.05  170.844 6.5585 169.048 7.6488 1.795593       10.07557  
1 1 1 -5  -4  22 o 81.094  4.0792 63660.50   6367.91   0.0000     0.0000    63660.50   6367.91   ?       ?      81.094  4.0792 0.000000       4.079226  
1 1 1 -5  -4  23 o 211.611 5.6378 432696.69  23019.04  440798.59  32457.58  424498.09  32650.97  213.513 7.8851 209.515 8.0848 3.998093       11.29330  
1 1 1 -5  -4  24 o 56.858  3.4643 31331.92   3785.92   31331.92   3785.92   0.0000     0.0000    56.858  3.4643 ?       ?      0.000000       3.464328  
1 1 1 -5  -4  25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -4  26 o 30.682  2.2081 9137.26    1299.66   9332.58    1803.49   8926.25    1874.56   30.938  3.0585 30.229  3.2627 0.7090492      4.472091  
1 1 1 -5  -4  27 o 45.438  2.3238 19988.26   2032.41   19697.49   2821.58   20301.81   2930.00   45.047  3.2655 45.731  3.3407 -0.6839523     4.671582  
1 1 1 -5  -4  28 o 75.113  2.7448 54551.65   3974.84   51891.64   5546.31   57360.49   5699.37   73.202  3.9378 76.978  3.8460 -3.776009      5.504368  
1 1 1 -5  -4  29 o 53.324  2.1070 27498.88   2165.48   28608.70   2714.14   25554.95   3592.06   54.370  2.5924 51.315  3.6485 3.054790       4.475703  
1 1 1 -5  -4  30 o 23.643  2.3393 5450.42    1054.12   6498.87    1459.20   4306.09    1524.46   25.770  2.9873 20.774  3.9441 4.996387       4.947653  
1 1 1 -5  -4  31 o 24.878  1.8064 6007.96    861.984   6264.23    1028.93   5404.77    1578.56   25.382  2.1184 23.385  3.6115 1.996784       4.186977  
1 1 1 -5  -3  1  o 105.707 3.3172 108002.20  6763.51   91401.60   9554.44   124676.80  9575.69   97.158  5.1101 113.546 4.3750 -16.38804      6.727110  
1 1 1 -5  -3  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -3  3  o 231.372 6.1028 517276.09  27245.14  517276.09  27245.14  0.0000     0.0000    231.372 6.1028 ?       ?      0.000000       6.102788  
1 1 1 -5  -3  4  o 249.730 6.5246 602611.88  31440.20  602611.88  31440.20  0.0000     0.0000    249.730 6.5246 ?       ?      0.000000       6.524645  
1 1 1 -5  -3  5  o 156.287 4.3817 236040.80  13211.92  187970.30  18637.37  284600.41  18731.94  139.350 6.9474 171.586 5.6606 -32.23634      8.961531  
1 1 1 -5  -3  6  o 34.474  2.2431 11524.70   1485.29   10945.94   2080.57   12126.20   2121.05   33.511  3.2559 35.298  3.1444 -1.786755      4.526392  
1 1 1 -5  -3  7  o 270.802 7.0409 708590.31  36790.99  708990.00  51987.33  708189.19  52073.40  270.786 9.9582 270.632 9.9805 0.1539917      14.09879  
1 1 1 -5  -3  8  o 134.918 3.9189 175916.70  10200.12  180901.70  14395.06  170889.80  14455.42  136.765 5.4611 132.913 5.6445 3.852310       7.853920  
1 1 1 -5  -3  9  o 168.947 6.6168 276036.81  21547.20  0.0000     0.0000    276036.81  21547.20  ?       ?      168.947 6.6168 0.000000       6.616845  
1 1 1 -5  -3  10 o 65.202  3.6957 41182.20   4634.56   0.0000     0.0000    41182.20   4634.56   ?       ?      65.202  3.6957 0.000000       3.695747  
1 1 1 -5  -3  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -3  12 o 335.829 8.5862 1089730.00 55640.46  1053140.00 78630.61  1126426.00 78744.49  330.019 12.359 341.338 11.964 -11.31924      17.20141  
1 1 1 -5  -3  13 o 256.391 9.4837 635621.62  46877.07  0.0000     0.0000    635621.62  46877.07  ?       ?      256.391 9.4837 0.000000       9.483687  
1 1 1 -5  -3  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -3  15 o 242.128 8.9736 566873.62  41888.13  566873.62  41888.13  0.0000     0.0000    242.128 8.9736 ?       ?      0.000000       8.973629  
1 1 1 -5  -3  16 o 136.914 3.9541 181157.70  10443.95  190849.91  14707.09  171297.91  14833.66  140.482 5.4312 133.066 5.7862 7.416702       7.935844  
1 1 1 -5  -3  17 o 312.463 8.0262 943370.12  48392.69  937087.31  68361.89  949680.81  68513.55  311.315 11.390 313.404 11.339 -2.089539      16.07145  
1 1 1 -5  -3  18 o 50.991  2.3931 25161.97   2349.98   25926.49   3281.02   24356.66   3367.41   51.712  3.3027 50.101  3.5024 1.610146       4.813957  
1 1 1 -5  -3  19 o 111.298 3.4007 119723.20  7300.78   115187.80  10245.29  124402.20  10406.32  109.112 4.8744 113.405 4.7622 -4.293396      6.814542  
1 1 1 -5  -3  20 o 184.003 4.9855 327165.41  17699.69  323650.41  24933.29  330736.09  25130.16  182.942 7.0706 184.938 7.0491 -1.995529      9.984146  
1 1 1 -5  -3  21 o 120.088 3.5933 139375.59  8324.12   143263.80  11682.23  135365.50  11864.03  121.704 4.9809 118.286 5.2064 3.417908       7.205258  
1 1 1 -5  -3  22 o 83.453  2.8834 67328.78   4640.02   70094.20   6478.32   64415.75   6648.98   85.109  3.9523 81.566  4.2355 3.542160       5.793088  
1 1 1 -5  -3  23 o 114.978 3.4972 127770.60  7756.29   135185.80  10891.30  120139.90  11048.48  118.226 4.7801 111.424 5.1483 6.800987       7.025287  
1 1 1 -5  -3  24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -3  25 o 22.389  2.2112 4887.41    943.597   4699.67    1313.45   5087.64    1356.48   21.828  3.2117 22.734  3.1762 -0.9058037     4.516947  
1 1 1 -5  -3  26 o 65.800  2.5967 41872.66   3293.22   43584.25   4592.70   40061.25   4724.75   67.090  3.5575 64.298  3.8222 2.791756       5.221578  
1 1 1 -5  -3  27 o 140.759 4.0334 191474.00  10952.94  188449.00  15394.85  194574.91  15586.53  139.583 5.7232 141.838 5.7018 -2.255157      8.078686  
1 1 1 -5  -3  28 o 44.328  1.9096 19008.80   1630.88   17979.76   1974.69   21216.74   2892.52   43.085  2.3825 46.764  3.2225 -3.678600      4.007640  
1 1 1 -5  -3  29 o 58.773  2.5159 33415.82   2849.03   37436.55   3979.42   29187.70   4080.76   62.177  3.3262 54.842  3.8780 7.334209       5.109019  
1 1 1 -5  -3  30 o 47.312  2.3891 21669.51   2175.85   23899.34   3017.63   19254.76   3140.27   49.649  3.1637 44.502  3.6869 5.146873       4.858201  
1 1 1 -5  -3  31 o 26.173  2.3136 6666.45    1157.41   8403.04    1596.53   4742.74    1680.34   29.362  2.8514 21.801  4.1424 7.560167       5.028935  
1 1 1 -5  -2  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -2  2  o 48.216  2.3526 22501.32   2183.97   23152.13   3077.77   21841.26   3099.55   48.856  3.2810 47.438  3.4060 1.418499       4.729299  
1 1 1 -5  -2  3  o 165.008 4.5873 263113.69  14603.81  263113.69  14603.81  0.0000     0.0000    165.008 4.5873 ?       ?      0.000000       4.587266  
1 1 1 -5  -2  4  o 124.861 3.7198 150674.30  8959.61   150674.30  8959.61   0.0000     0.0000    124.861 3.7198 ?       ?      0.000000       3.719778  
1 1 1 -5  -2  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -2  6  o 77.788  2.8341 58505.63   4250.46   65237.62   5972.74   51598.07   6050.12   82.109  3.7768 72.973  4.3124 9.136292       5.732388  
1 1 1 -5  -2  7  o 206.888 5.5419 413602.59  22122.50  421324.81  31240.54  405835.31  31331.55  208.741 7.7631 204.856 7.9346 3.884964       11.10064  
1 1 1 -5  -2  8  o 153.770 4.3242 228499.91  12828.43  219033.80  18102.45  238049.50  18182.08  150.481 6.2427 156.897 6.0118 -6.415955      8.666732  
1 1 1 -5  -2  9  o 129.088 3.7891 161044.80  9435.84   155232.41  13310.41  166916.70  13378.44  126.674 5.4537 131.371 5.2840 -4.696358      7.593655  
1 1 1 -5  -2  10 o 227.382 6.0060 499590.09  26350.52  494921.69  37223.32  504279.59  37307.34  226.235 8.5350 228.369 8.4739 -2.134079      12.02718  
1 1 1 -5  -2  11 o 327.138 8.3846 1034065.00 52928.19  1018983.00 74800.04  1049190.00 74903.59  324.631 11.952 329.419 11.793 -4.788635      16.79033  
1 1 1 -5  -2  12 f 179.463 4.8916 311223.09  16937.44  305356.59  23904.22  317137.81  24002.39  177.693 6.9795 181.097 6.8755 -3.404602      9.797192  
1 1 1 -5  -2  13 o 229.195 6.0454 507587.31  26734.87  510127.41  37750.57  505031.50  37867.32  229.689 8.5253 228.535 8.5952 1.154297       12.10611  
1 1 1 -5  -2  14 o 358.507 12.963 1242688.00 89602.53  0.0000     0.0000    1242688.00 89602.53  ?       ?      358.507 12.963 0.000000       12.96309  
1 1 1 -5  -2  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -2  16 o 89.953  3.0075 78218.90   5217.16   85832.72   7324.74   70378.79   7432.80   94.195  4.0359 85.253  4.5308 8.942314       6.067696  
1 1 1 -5  -2  17 o 126.216 3.7228 153958.41  9064.30   159724.50  12752.79  148071.20  12885.97  128.510 5.1489 123.715 5.4065 4.795547       7.466045  
1 1 1 -5  -2  18 o 97.565  3.1303 92010.83   5890.44   93899.67   8295.45   90089.87   8365.68   98.516  4.3711 96.486  4.5020 2.029282       6.274884  
1 1 1 -5  -2  19 o 207.346 7.8063 415723.50  31202.90  415723.50  31202.90  0.0000     0.0000    207.346 7.8063 ?       ?      0.000000       7.806325  
1 1 1 -5  -2  20 o 123.375 3.6442 147107.00  8673.16   139605.59  12174.97  154836.20  12358.48  120.126 5.2609 126.529 5.0679 -6.402885      7.304803  
1 1 1 -5  -2  21 o 92.242  3.0480 82248.76   5422.23   87671.17   7588.54   76592.53   7750.41   95.196  4.1376 88.947  4.5268 6.248932       6.132849  
1 1 1 -5  -2  22 o 57.331  3.4310 31851.73   3781.35   31851.73   3781.35   0.0000     0.0000    57.331  3.4310 ?       ?      0.000000       3.430983  
1 1 1 -5  -2  23 o 62.246  3.6437 37541.32   4360.93   0.0000     0.0000    37541.32   4360.93   ?       ?      62.246  3.6437 0.000000       3.643679  
1 1 1 -5  -2  24 o 137.197 4.1461 181921.41  10972.74  180728.09  16247.32  182922.09  14878.47  136.669 6.1717 137.522 5.6140 -0.8526306     8.343047  
1 1 1 -5  -2  25 o 48.770  2.3614 23020.45   2217.47   24872.03   3086.16   21044.31   3188.27   50.653  3.1708 46.547  3.5741 4.106239       4.777890  
1 1 1 -5  -2  26 o 22.008  2.2063 4723.80    925.063   5000.00    1280.43   4422.23    1337.94   22.555  3.0150 21.135  3.3927 1.420124       4.538754  
1 1 1 -5  -2  27 o 96.749  4.4902 90579.20   8366.78   0.0000     0.0000    90579.20   8366.78   ?       ?      96.749  4.4902 0.000000       4.490221  
1 1 1 -5  -2  28 o 82.429  2.8720 65688.65   4564.97   63950.45   6375.61   67517.20   6539.19   81.279  4.0748 83.521  4.0664 -2.241806      5.756664  
1 1 1 -5  -2  29 o 84.155  2.9221 68467.86   4741.91   74863.46   6623.57   61743.39   6791.73   87.964  3.9088 79.842  4.4220 8.122566       5.901932  
1 1 1 -5  -2  30 o 52.536  2.1215 26694.34   2147.98   25614.78   2682.50   28623.42   3585.84   51.433  2.7102 54.337  3.4347 -2.903732      4.375234  
1 1 1 -5  -2  31 o 19.153  2.4261 3598.90    877.284   4218.38    1207.28   2905.82    1276.99   20.670  3.1216 17.007  3.9619 3.662407       5.043943  
1 1 1 -5  -1  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -1  2  o 121.662 3.6405 143053.09  8543.86   130745.30  12064.25  155437.00  12101.52  116.238 5.3890 126.779 4.9522 -10.54100      7.318860  
1 1 1 -5  -1  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -1  4  o 21.267  1.2932 4383.33    528.615   4383.33    528.615   0.0000     0.0000    21.267  1.2932 ?       ?      0.000000       1.293203  
1 1 1 -5  -1  5  o 32.931  2.2112 10518.51   1398.07   10518.51   1398.07   0.0000     0.0000    32.931  2.2112 ?       ?      0.000000       2.211180  
1 1 1 -5  -1  6  o 137.245 3.9969 182037.91  10582.39  190732.00  14911.69  173216.50  15020.42  140.436 5.5089 133.808 5.8265 6.627441       8.018496  
1 1 1 -5  -1  7  o 195.936 5.2895 370976.41  19996.73  366890.00  28220.25  375097.41  28339.42  194.780 7.5163 196.952 7.4643 -2.171753      10.59290  
1 1 1 -5  -1  8  o 170.003 4.6977 279281.41  15408.42  289600.81  21743.86  268872.41  21838.02  173.058 6.5177 166.730 6.7965 6.328613       9.416559  
1 1 1 -5  -1  9  o 120.652 5.1094 140813.30  11878.24  140813.30  11878.24  0.0000     0.0000    120.652 5.1094 ?       ?      0.000000       5.109447  
1 1 1 -5  -1  10 o 114.556 3.4886 126833.90  7708.94   125875.50  10867.58  127804.50  10936.93  114.068 4.9451 114.940 4.9386 -0.8725967     6.988846  
1 1 1 -5  -1  11 o 120.816 3.6170 141072.00  8429.86   144957.09  11879.26  137131.09  11964.43  122.420 5.0354 119.056 5.2163 3.364021       7.250212  
1 1 1 -5  -1  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -1  13 o 241.833 6.3447 565106.00  29606.21  569686.12  41810.48  560500.00  41928.77  242.730 8.9346 240.759 9.0338 1.971329       12.70575  
1 1 1 -5  -1  14 o 180.087 6.9296 313622.09  24055.03  313622.09  24055.03  0.0000     0.0000    180.087 6.9296 ?       ?      0.000000       6.929552  
1 1 1 -5  -1  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  -1  16 o 126.228 5.2419 154119.91  12750.43  154119.91  12750.43  0.0000     0.0000    126.228 5.2419 ?       ?      0.000000       5.241865  
1 1 1 -5  -1  17 o 119.583 3.5687 138206.50  8232.39   127796.40  11575.65  148860.09  11710.24  114.924 5.2293 124.066 4.8971 -9.141685      7.164309  
1 1 1 -5  -1  18 o 97.424  3.1464 91744.59   5911.97   99999.37   8294.72   83221.47   8428.46   101.677 4.2335 92.716  4.7228 8.960884       6.342487  
1 1 1 -5  -1  19 o 44.702  3.3582 19404.14   2877.86   0.0000     0.0000    19404.14   2877.86   ?       ?      44.702  3.3582 0.000000       3.358156  
1 1 1 -5  -1  20 o 187.178 7.1984 338805.09  25972.16  0.0000     0.0000    338805.09  25972.16  ?       ?      187.178 7.1984 0.000000       7.198373  
1 1 1 -5  -1  21 o 132.816 5.4212 170618.50  13875.98  170618.50  13875.98  0.0000     0.0000    132.816 5.4212 ?       ?      0.000000       5.421207  
1 1 1 -5  -1  22 o 79.274  4.0221 60838.00   6137.53   0.0000     0.0000    60838.00   6137.53   ?       ?      79.274  4.0221 0.000000       4.022129  
1 1 1 -5  -1  23 o 66.425  2.5938 42670.36   3320.92   42973.83   4632.60   42349.54   4763.09   66.614  3.6146 66.119  3.7455 0.4943466      5.205210  
1 1 1 -5  -1  24 o 29.685  2.1972 8555.33    1250.64   9123.97    1737.54   7944.02    1801.54   30.595  2.9784 28.488  3.3378 2.106602       4.473458  
1 1 1 -5  -1  25 o 142.900 4.0778 197341.70  11242.11  195773.91  15807.88  198946.00  15991.18  142.273 5.7653 143.422 5.7853 -1.149017      8.167555  
1 1 1 -5  -1  26 o 57.322  2.4652 31786.52   2722.61   30605.44   3787.77   33049.02   3916.14   56.189  3.5081 58.399  3.4882 -2.209656      4.947177  
1 1 1 -5  -1  27 o 98.777  3.1685 94309.25   6036.29   90334.46   8449.46   98452.34   8626.51   96.616  4.5412 100.877 4.4389 -4.261536      6.350297  
1 1 1 -5  -1  28 o 31.729  2.2167 9768.25    1349.70   9931.65    1868.00   9589.77    1952.33   31.924  3.0676 31.344  3.2735 0.5802612      4.486256  
1 1 1 -5  -1  29 o 80.789  2.8438 63101.66   4429.97   59880.26   6182.31   66501.20   6350.95   78.642  4.0847 82.892  3.9789 -4.250046      5.702289  
1 1 1 -5  -1  30 f 50.626  2.4155 24804.46   2354.80   25631.53   3264.36   23907.14   3400.19   51.415  3.3051 49.630  3.5714 1.785469       4.866089  
1 1 1 -5  -1  31 o 61.077  2.5507 36084.04   3001.97   37567.43   4164.82   34479.98   4330.91   62.277  3.4767 59.637  3.7799 2.640739       5.135624  
1 1 1 -5  0   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  0   2  o 74.351  2.7427 53452.56   3931.38   47629.35   5552.14   59308.07   5567.51   70.112  4.1187 78.284  3.6930 -8.172722      5.531913  
1 1 1 -5  0   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  0   4  o 65.264  2.5891 41193.79   3256.78   34830.93   4595.23   47615.47   4616.42   59.927  3.9934 70.139  3.4184 -10.21218      5.256691  
1 1 1 -5  0   5  o 166.191 4.6087 266899.69  14777.39  266899.69  14777.39  0.0000     0.0000    166.191 4.6087 ?       ?      0.000000       4.608721  
1 1 1 -5  0   6  o 140.623 4.0447 191104.41  10972.88  191104.41  10972.88  0.0000     0.0000    140.623 4.0447 ?       ?      0.000000       4.044702  
1 1 1 -5  0   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  0   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  0   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  0   10 o 137.637 5.6144 183228.50  14892.04  183228.50  14892.04  0.0000     0.0000    137.637 5.6144 ?       ?      0.000000       5.614376  
1 1 1 -5  0   11 o 169.139 4.6632 276451.50  15217.44  274044.41  21477.59  278878.00  21564.10  168.335 6.6195 169.817 6.5879 -1.481537      9.339085  
1 1 1 -5  0   12 o 108.880 3.3692 114580.20  7075.95   114078.90  9961.19   115090.90  10053.25  108.589 4.7616 109.070 4.7844 -0.4804764     6.750093  
1 1 1 -5  0   13 o 273.696 7.0925 723817.12  37456.71  702617.38  52908.60  745118.19  53035.20  269.557 10.182 277.611 9.9082 -8.054138      14.20716  
1 1 1 -5  0   14 o 265.287 6.8861 680024.00  35249.39  653417.50  49778.64  706784.12  49921.99  259.943 9.9342 270.378 9.5758 -10.43472      13.79804  
1 1 1 -5  0   15 o 193.586 7.4051 362396.81  27633.31  0.0000     0.0000    362396.81  27633.31  ?       ?      193.586 7.4051 0.000000       7.405083  
1 1 1 -5  0   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  0   17 o 84.356  2.9006 68793.09   4718.28   72613.79   6614.50   64835.02   6732.37   86.627  3.9643 81.830  4.2750 4.797325       5.830180  
1 1 1 -5  0   18 o 93.549  3.0699 84595.30   5538.63   90235.30   7764.68   78752.93   7902.75   96.579  4.1729 90.195  4.5517 6.384415       6.175027  
1 1 1 -5  0   19 o 114.617 3.4879 126969.10  7711.51   138397.50  10824.44  115190.80  10988.87  119.627 4.6945 109.096 5.2309 10.53088       7.028594  
1 1 1 -5  0   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  0   21 o 208.282 5.5512 419191.09  22309.23  420769.81  31444.96  417591.09  31656.13  208.602 7.8194 207.808 7.9024 0.7936859      11.11713  
1 1 1 -5  0   22 o 106.621 3.3179 109876.90  6823.54   112254.80  9565.99   107413.60  9736.13   107.722 4.6089 105.361 4.7975 2.361229       6.652706  
1 1 1 -5  0   23 o 38.375  2.2441 14268.80   1655.85   14847.38   2298.77   13644.86   2387.18   39.092  3.0695 37.443  3.3362 1.649494       4.533473  
1 1 1 -5  0   24 o 106.621 3.3196 109876.90  6826.92   108839.00  9571.44   110951.70  9740.21   106.064 4.6844 107.089 4.7213 -1.024818      6.650864  
1 1 1 -5  0   25 o 100.707 3.2096 98030.80   6234.27   99648.58   8730.74   96347.80   8905.03   101.488 4.4655 99.782  4.6338 1.705986       6.435297  
1 1 1 -5  0   26 f 31.820  2.2033 9824.01    1345.63   9795.50    1862.33   9855.15    1946.48   31.701  3.0808 31.785  3.2152 -0.8397293E-01 4.452931  
1 1 1 -5  0   27 o 80.410  2.8306 62510.75   4388.74   58902.51   6126.40   66314.36   6290.06   77.996  4.0815 82.777  3.9461 -4.781090      5.677141  
1 1 1 -5  0   28 o 109.655 3.3888 116216.90  7167.62   115181.10  10044.91  117291.30  10230.74  109.113 4.7786 110.107 4.8230 -0.9949646     6.789381  
1 1 1 -5  0   29 o 67.573  2.6370 44157.23   3434.56   47177.23   4781.31   40937.55   4936.84   69.808  3.5584 64.992  3.9520 4.815666       5.317915  
1 1 1 -5  0   30 o 38.878  2.2901 14646.12   1711.85   15328.53   2377.39   13911.32   2466.94   39.720  3.1244 37.802  3.4160 1.917850       4.629359  
1 1 1 -5  1   1  o 138.622 5.6666 185859.91  15138.04  185859.91  15138.04  0.0000     0.0000    138.622 5.6666 ?       ?      0.000000       5.666643  
1 1 1 -5  1   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  1   3  o 111.117 3.4294 119336.50  7350.38   128715.20  10384.14  109918.40  10405.90  115.361 4.6707 106.572 5.0705 8.788811       6.893874  
1 1 1 -5  1   4  o 180.710 6.9781 315800.59  24307.23  315800.59  24307.23  0.0000     0.0000    180.710 6.9781 ?       ?      0.000000       6.978140  
1 1 1 -5  1   5  o 154.010 4.3431 229214.00  12904.43  229214.00  12904.43  0.0000     0.0000    154.010 4.3431 ?       ?      0.000000       4.343050  
1 1 1 -5  1   6  o 136.960 3.9652 181281.00  10476.87  181281.00  10476.87  0.0000     0.0000    136.960 3.9652 ?       ?      0.000000       3.965197  
1 1 1 -5  1   7  o 105.270 4.6954 107219.70  9521.63   107219.70  9521.63   0.0000     0.0000    105.270 4.6954 ?       ?      0.000000       4.695372  
1 1 1 -5  1   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  1   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  1   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  1   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  1   12 o 105.850 3.3106 108295.00  6759.21   107726.70  9508.92   108875.30  9609.79   105.520 4.6779 106.081 4.7025 -0.5610809     6.632919  
1 1 1 -5  1   13 o 148.270 4.2001 212449.00  12014.55  218176.80  16933.61  206642.50  17049.26  150.202 5.8489 146.163 6.0531 4.038742       8.417244  
1 1 1 -5  1   14 o 172.030 6.7109 286198.09  22252.65  0.0000     0.0000    286198.09  22252.65  ?       ?      172.030 6.7109 0.000000       6.710930  
1 1 1 -5  1   15 o 135.408 3.9270 177194.59  10258.32  191843.91  14438.04  162260.09  14577.89  140.853 5.3173 129.498 5.8441 11.35425       7.901148  
1 1 1 -5  1   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  1   17 o 25.981  3.1564 6614.00    1551.28   6614.00    1551.28   0.0000     0.0000    25.981  3.1564 ?       ?      0.000000       3.156449  
1 1 1 -5  1   18 o 103.946 4.5840 104534.50  9179.42   104534.50  9179.42   0.0000     0.0000    103.946 4.5840 ?       ?      0.000000       4.584027  
1 1 1 -5  1   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  1   20 f 82.343  2.8475 65549.77   4521.26   64068.34   6312.11   67110.66   6479.21   81.356  4.0300 83.269  4.0412 -1.913307      5.707206  
1 1 1 -5  1   21 o 116.126 3.5022 130333.00  7845.17   128780.20  11002.23  131939.09  11189.62  115.379 4.9492 116.787 4.9726 -1.408081      7.015835  
1 1 1 -5  1   22 o 42.391  2.2746 17401.75   1855.34   17443.35   2576.15   17356.91   2674.28   42.384  3.1703 42.268  3.3023 0.1158447      4.577774  
1 1 1 -5  1   23 o 89.118  2.9866 76774.50   5132.87   79137.65   7183.62   74309.53   7336.75   90.436  4.1240 87.617  4.3496 2.818939       5.993834  
1 1 1 -5  1   24 o 95.452  3.1039 88069.77   5714.05   88414.35   8000.12   87710.91   8164.17   95.590  4.3450 95.203  4.4528 0.3867950      6.221464  
1 1 1 -5  1   25 f 192.599 5.2011 358445.19  19327.78  366019.69  27234.58  350759.59  27433.72  194.559 7.2611 190.445 7.4736 4.112946       10.42008  
1 1 1 -5  1   26 o 18.683  1.6177 3395.92    577.941   3132.92    659.115   4270.69    1202.10   17.908  1.9366 20.805  3.0852 -2.896984      3.642624  
1 1 1 -5  1   27 o 37.343  2.2588 13514.88   1621.38   13182.55   2232.04   13886.15   2359.20   36.812  3.1705 37.781  3.2654 -0.9686394     4.551368  
1 1 1 -5  1   28 o 45.738  2.3322 20252.95   2053.21   20088.00   2846.43   20431.87   2964.52   45.494  3.2614 45.876  3.3696 -0.3818970     4.689467  
1 1 1 -5  1   29 o 17.267  2.3118 2930.25    751.537   3261.84    1028.23   2549.92    1101.18   18.133  3.0439 15.933  3.6564 2.200450       4.757640  
1 1 1 -5  1   30 o 53.715  2.4263 27917.17   2510.36   25077.95   3471.90   31027.74   3634.02   50.838  3.5588 56.587  3.3402 -5.749874      4.880790  
1 1 1 -5  2   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  2   2  o 88.229  2.9918 75253.36   5090.41   63034.50   7194.23   87504.14   7203.62   80.663  4.6379 95.114  3.9302 -14.45123      6.079154  
1 1 1 -5  2   3  o 156.308 6.2133 236292.50  18718.50  236292.50  18718.50  0.0000     0.0000    156.308 6.2133 ?       ?      0.000000       6.213343  
1 1 1 -5  2   4  o 108.312 3.3710 113389.40  7042.65   126345.00  9950.10   100383.10  9969.54   114.299 4.5166 101.833 5.0855 12.46526       6.801617  
1 1 1 -5  2   5  o 64.833  2.5818 40651.69   3226.11   32715.39   4553.59   48649.71   4571.27   58.063  4.0870 70.902  3.3479 -12.83823      5.283213  
1 1 1 -5  2   6  f 130.601 3.8344 164840.80  9660.60   164840.80  9660.60   0.0000     0.0000    130.601 3.8344 ?       ?      0.000000       3.834420  
1 1 1 -5  2   7  o 141.743 4.0613 194160.41  11105.79  194160.41  11105.79  0.0000     0.0000    141.743 4.0613 ?       ?      0.000000       4.061305  
1 1 1 -5  2   8  o 53.815  2.4633 28023.26   2553.27   29568.10   3564.67   26395.64   3658.92   55.235  3.3576 52.156  3.6558 3.078827       4.963716  
1 1 1 -5  2   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  2   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  2   11 o 109.796 3.4038 116517.70  7208.79   120533.40  10132.39  112401.60  10258.30  111.627 4.7108 107.778 4.9417 3.848450       6.827250  
1 1 1 -5  2   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  2   13 o 203.256 5.4559 399207.91  21396.58  422452.00  30188.74  375745.09  30330.43  209.031 7.4904 197.102 7.9847 11.92889       10.94815  
1 1 1 -5  2   14 o 96.095  3.1078 89259.78   5759.94   83504.21   8082.31   95199.80   8210.79   92.884  4.5193 99.200  4.2961 -6.315910      6.235421  
1 1 1 -5  2   15 o 296.490 10.842 849963.62  61977.60  0.0000     0.0000    849963.62  61977.60  ?       ?      296.490 10.842 0.000000       10.84244  
1 1 1 -5  2   16 o 118.039 5.0619 134788.20  11512.27  0.0000     0.0000    134788.20  11512.27  ?       ?      118.039 5.0619 0.000000       5.061913  
1 1 1 -5  2   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  2   18 o 113.519 4.9296 124668.70  10781.32  0.0000     0.0000    124668.70  10781.32  ?       ?      113.519 4.9296 0.000000       4.929571  
1 1 1 -5  2   19 o 168.407 4.6125 274059.31  14986.91  254446.50  21089.33  294069.09  21301.66  162.189 6.7478 174.397 6.3353 -12.20726      9.255722  
1 1 1 -5  2   20 o 102.927 3.2335 102397.10  6419.46   100148.00  8986.61   104740.50  9173.24   101.737 4.5857 104.049 4.5763 -2.311592      6.478531  
1 1 1 -5  2   21 o 74.252  2.7193 53309.03   3892.85   55788.47   5430.48   50688.04   5583.35   75.919  3.7152 72.341  4.0122 3.578201       5.468106  
1 1 1 -5  2   22 o 56.516  2.4464 30899.40   2663.79   31080.63   3704.98   30705.48   3832.59   56.632  3.4033 56.279  3.5443 0.3527565      4.913688  
1 1 1 -5  2   23 o 78.031  2.7843 58869.15   4189.07   57440.46   5848.28   60374.55   6003.23   77.027  3.9446 78.974  3.9487 -1.947609      5.581404  
1 1 1 -5  2   24 o 19.578  2.2115 3748.39    821.545   3858.09    1126.39   3623.70    1200.86   19.758  3.0501 19.088  3.3813 0.6696205      4.553709  
1 1 1 -5  2   25 o 175.103 4.7930 296285.91  16192.81  294581.50  22804.63  298019.19  22996.76  174.532 6.7787 175.548 6.7961 -1.016266      9.598830  
1 1 1 -5  2   26 o 36.040  2.2365 12590.35   1548.93   12823.87   2140.73   12333.75   2243.96   36.312  3.0818 35.587  3.3028 0.7255859      4.517279  
1 1 1 -5  2   27 o 38.086  2.2673 14056.08   1660.08   14736.41   2286.29   13297.40   2414.35   38.945  3.0645 36.951  3.4222 1.994114       4.593737  
1 1 1 -5  2   28 o 28.902  2.2114 8113.39    1224.96   9073.50    1686.88   7042.27    1781.72   30.517  2.8970 26.774  3.5319 3.742458       4.567992  
1 1 1 -5  2   29 o 24.962  2.2398 6065.04    1068.26   7431.30    1463.40   4506.50    1563.00   27.602  2.7833 21.263  3.9518 6.339092       4.833598  
1 1 1 -5  3   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  3   2  o 35.827  3.1821 12492.32   2178.84   0.0000     0.0000    12492.32   2178.84   ?       ?      35.827  3.1821 0.000000       3.182120  
1 1 1 -5  3   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  3   4  o 66.506  2.6190 42775.92   3357.17   49478.34   4746.04   36063.79   4749.48   71.500  3.4473 60.979  4.0562 10.52103       5.323188  
1 1 1 -5  3   5  o 46.991  2.3358 21374.57   2113.07   19501.63   2985.54   23254.54   2991.14   44.806  3.4775 48.971  3.1800 -4.165634      4.712263  
1 1 1 -5  3   6  o 27.774  2.1834 7494.87    1161.71   7494.87    1161.71   0.0000     0.0000    27.774  2.1834 ?       ?      0.000000       2.183379  
1 1 1 -5  3   7  o 122.860 3.6643 145883.50  8684.46   145883.50  8684.46   0.0000     0.0000    122.860 3.6643 ?       ?      0.000000       3.664277  
1 1 1 -5  3   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  3   9  o 168.652 6.5881 275069.50  21416.20  275069.50  21416.20  0.0000     0.0000    168.652 6.5881 ?       ?      0.000000       6.588076  
1 1 1 -5  3   10 o 189.354 5.1373 346472.91  18768.95  345286.00  26435.04  347679.31  26652.90  188.960 7.2575 189.613 7.2922 -0.6533661     10.28822  
1 1 1 -5  3   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  3   12 o 181.135 4.9547 317051.41  17315.76  329812.91  24390.86  304084.19  24586.67  184.687 6.8504 177.313 7.1950 7.373932       9.934607  
1 1 1 -5  3   13 o 196.173 5.2922 371872.50  20031.21  384896.41  28237.09  358678.69  28420.62  199.516 7.3410 192.579 7.6570 6.936798       10.60754  
1 1 1 -5  3   14 o 170.388 4.7024 280548.59  15458.64  294551.09  21772.92  266315.09  21951.81  174.535 6.4708 165.931 6.8652 8.604218       9.434091  
1 1 1 -5  3   15 o 219.210 5.8181 464331.09  24608.56  474588.81  34706.75  453960.19  34897.55  221.548 8.1256 216.664 8.3559 4.883789       11.65530  
1 1 1 -5  3   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  3   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  3   18 o 129.674 5.3248 162643.41  13306.47  162643.41  13306.47  0.0000     0.0000    129.674 5.3248 ?       ?      0.000000       5.324826  
1 1 1 -5  3   19 o 57.169  2.4508 31616.44   2699.57   33077.46   3745.61   30037.16   3894.26   58.433  3.3330 55.655  3.6432 2.778770       4.937834  
1 1 1 -5  3   20 o 32.220  2.1910 10070.77   1355.22   10078.11   1869.30   10062.64   1967.61   32.163  3.0458 32.121  3.2150 0.4140091E-01  4.428720  
1 1 1 -5  3   21 o 113.255 3.4491 123969.00  7535.06   124293.50  10563.37  123632.90  10751.49  113.352 4.8366 113.046 4.9367 0.3065109      6.911127  
1 1 1 -5  3   22 o 52.586  2.3951 26757.37   2425.92   24551.87   3363.63   29148.20   3502.10   50.304  3.4839 54.842  3.3222 -4.537563      4.814028  
1 1 1 -5  3   23 o 34.699  2.2116 11673.40   1474.29   11367.13   2037.09   12010.24   2136.37   34.168  3.1216 35.124  3.1841 -0.9554901     4.459026  
1 1 1 -5  3   24 o 130.014 3.8011 163362.91  9533.82   162344.30  13385.98  164411.50  13581.88  129.553 5.3618 130.375 5.4061 -0.8217773     7.614108  
1 1 1 -5  3   25 o 55.922  2.4404 30255.01   2629.29   27336.01   3651.05   33399.68   3789.56   53.086  3.5823 58.717  3.3559 -5.630764      4.908633  
1 1 1 -5  3   26 o 78.416  2.8108 59451.87   4249.66   64369.39   5929.08   54256.66   6094.19   81.560  3.7745 74.840  4.2338 6.719788       5.672024  
1 1 1 -5  3   27 o 29.148  2.2081 8250.66    1233.67   10356.69   1705.83   5941.27    1786.29   32.636  2.7316 24.502  3.9062 8.134312       4.766501  
1 1 1 -5  3   28 o 47.357  2.3695 21709.60   2160.13   23663.93   2971.42   19519.17   3145.79   49.405  3.1304 44.811  3.6672 4.594643       4.821571  
1 1 1 -5  3   29 o 24.214  2.2433 5710.26    1037.11   7057.98    1411.72   4130.08    1528.63   26.895  2.7570 20.324  4.0369 6.570816       4.888542  
1 1 1 -5  4   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  4   2  o 135.143 3.9314 176504.09  10249.70  188969.30  14491.09  164024.50  14499.44  139.790 5.3778 130.205 5.7807 9.584732       7.895399  
1 1 1 -5  4   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  4   4  o 56.856  2.4772 31273.63   2713.42   25304.40   3842.47   37211.18   3832.26   51.041  3.9284 61.995  3.2118 -10.95414      5.074275  
1 1 1 -5  4   5  o 142.202 4.0765 195418.70  11183.51  203893.00  15822.88  186959.41  15808.86  145.202 5.6535 139.022 5.9017 6.180145       8.172615  
1 1 1 -5  4   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  4   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  4   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  4   9  o 138.105 3.9770 184323.09  10596.12  184323.09  10596.12  0.0000     0.0000    138.105 3.9770 ?       ?      0.000000       3.977039  
1 1 1 -5  4   10 o 193.393 5.2111 361407.00  19444.85  361407.00  19444.85  0.0000     0.0000    193.393 5.2111 ?       ?      0.000000       5.211107  
1 1 1 -5  4   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  4   12 o 80.947  2.8719 63349.97   4482.43   66803.81   6247.29   59685.33   6435.11   83.085  3.9044 78.505  4.2605 4.580193       5.778965  
1 1 1 -5  4   13 f 145.711 4.1554 205180.50  11681.16  205982.09  16402.26  204355.59  16639.61  145.938 5.8315 145.355 5.9402 0.5826416      8.324182  
1 1 1 -5  4   14 o 87.961  4.1587 74877.16   7044.45   74877.16   7044.45   0.0000     0.0000    87.961  4.1587 ?       ?      0.000000       4.158711  
1 1 1 -5  4   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  4   16 o 112.128 3.4178 121515.50  7392.45   110642.00  10356.34  132811.30  10555.52  106.925 5.0294 117.185 4.6736 -10.25992      6.865641  
1 1 1 -5  4   17 o 52.575  3.4727 26806.68   3506.14   0.0000     0.0000    26806.68   3506.14   ?       ?      52.575  3.4727 0.000000       3.472658  
1 1 1 -5  4   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  4   19 f 108.802 3.3717 114417.80  7076.14   122175.10  9897.85   106308.10  10120.20  112.391 4.5697 104.806 5.0146 7.585144       6.784384  
1 1 1 -5  4   20 o 11.347  3.1977 1275.90    730.614   0.0000     0.0000    1275.90    730.614   ?       ?      11.347  3.1977 0.000000       3.197709  
1 1 1 -5  4   21 o 40.574  2.2548 15945.52   1759.85   15816.33   2434.48   16086.91   2546.94   40.349  3.1492 40.685  3.2690 -0.3362961     4.539128  
1 1 1 -5  4   22 o 35.031  2.2108 11897.00   1488.01   11787.73   2057.69   12016.77   2154.38   34.802  3.0938 35.131  3.2109 -0.3286171     4.458854  
1 1 1 -5  4   23 o 48.416  2.3517 22688.60   2192.28   22324.48   3035.49   23085.59   3169.56   47.970  3.2967 48.778  3.3857 -0.8085670     4.725583  
1 1 1 -5  4   24 f 30.807  2.1862 9210.67    1292.25   8775.83    1781.46   9693.56    1877.33   29.985  3.1221 31.530  3.1242 -1.544800      4.416754  
1 1 1 -5  4   25 o 32.176  2.2019 10043.83   1359.98   9363.34    1876.39   10796.90   1973.91   30.977  3.1818 33.294  3.1058 -2.317371      4.446285  
1 1 1 -5  4   26 o 18.714  2.2177 3429.04    785.922   2868.10    1080.71   4058.70    1144.99   16.930  3.4232 20.281  3.0149 -3.350929      4.561553  
1 1 1 -5  4   27 o 53.697  2.4411 27899.57   2524.84   28271.33   3474.37   27483.54   3675.43   54.006  3.3477 53.229  3.5966 0.7769279      4.913491  
1 1 1 -5  4   28 o 73.442  2.7366 52154.70   3874.60   55422.54   5363.61   48588.31   5603.27   75.671  3.6813 70.816  4.1148 4.854652       5.521225  
1 1 1 -5  5   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  5   2  o 185.502 7.1480 332768.41  25559.39  0.0000     0.0000    332768.41  25559.39  ?       ?      185.502 7.1480 0.000000       7.148011  
1 1 1 -5  5   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  5   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  5   5  o 62.746  2.5625 38079.68   3098.55   42871.53   4390.54   33324.87   4373.54   66.544  3.4280 58.618  3.8853 7.925842       5.181438  
1 1 1 -5  5   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  5   7  o 167.086 4.6316 269782.69  14930.89  269782.69  14930.89  0.0000     0.0000    167.086 4.6316 ?       ?      0.000000       4.631641  
1 1 1 -5  5   8  o 80.340  2.8408 62403.66   4400.75   62403.66   4400.75   0.0000     0.0000    80.340  2.8408 ?       ?      0.000000       2.840842  
1 1 1 -5  5   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  5   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  5   11 o 117.191 3.5316 132734.09  7983.65   132734.09  7983.65   0.0000     0.0000    117.191 3.5316 ?       ?      0.000000       3.531615  
1 1 1 -5  5   12 o 140.867 4.0269 191767.50  10943.68  191767.50  10943.68  0.0000     0.0000    140.867 4.0269 ?       ?      0.000000       4.026885  
1 1 1 -5  5   13 o 178.862 6.8930 309372.00  23765.19  309372.00  23765.19  0.0000     0.0000    178.862 6.8930 ?       ?      0.000000       6.892978  
1 1 1 -5  5   14 o 209.069 7.9490 422674.50  32036.20  0.0000     0.0000    422674.50  32036.20  ?       ?      209.069 7.9490 0.000000       7.949020  
1 1 1 -5  5   15 o 61.882  2.5471 37039.45   3037.44   35909.41   4200.35   38278.13   4397.61   60.877  3.5887 62.856  3.6383 -1.979675      5.110368  
1 1 1 -5  5   16 o 22.492  2.2483 4933.88    963.544   5466.86    1316.92   4319.83    1413.52   23.610  2.9526 20.848  3.6433 2.762287       4.689517  
1 1 1 -5  5   17 o 67.477  2.6050 44031.34   3388.25   39535.52   4681.50   48976.95   4910.10   63.874  3.8125 71.129  3.5861 -7.255054      5.234059  
1 1 1 -5  5   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  5   19 o 222.549 8.3066 478910.59  35638.25  478910.59  35638.25  0.0000     0.0000    222.549 8.3066 ?       ?      0.000000       8.306623  
1 1 1 -5  5   20 o 141.152 4.0445 192545.41  11013.71  192531.00  15438.81  192560.30  15716.36  141.091 5.6777 141.098 5.7799 -0.6607056E-02 8.102102  
1 1 1 -5  5   21 o 86.601  2.9522 72502.80   4930.15   74821.09   6864.28   70032.63   7085.54   87.933  4.0531 85.053  4.3280 2.880035       5.929475  
1 1 1 -5  5   22 o 125.118 3.6955 151294.00  8919.76   145731.30  12485.39  157092.80  12747.59  122.737 5.2798 127.444 5.1903 -4.706825      7.403697  
1 1 1 -5  5   23 o 96.808  3.1382 90589.15   5859.31   89902.27   8167.75   91317.41   8410.20   96.390  4.3993 97.143  4.4951 -0.7528534     6.289697  
1 1 1 -5  5   24 o 33.964  2.2141 11186.12   1444.36   10410.13   1983.82   12061.48   2107.00   32.680  3.1837 35.204  3.1318 -2.524113      4.465898  
1 1 1 -5  5   25 o 115.484 3.5174 128897.90  7835.46   131382.80  10953.63  126293.90  11212.94  116.544 4.8775 114.251 5.0948 2.292877       7.053144  
1 1 1 -5  5   26 o 38.171  2.2669 14119.07   1663.57   13288.25   2275.25   15073.40   2438.51   36.957  3.2200 39.377  3.2351 -2.420643      4.564520  
1 1 1 -5  5   27 o 39.993  2.2990 15495.57   1768.17   16357.21   2404.70   14481.37   2608.91   41.044  3.0556 38.564  3.5426 2.480637       4.678379  
1 1 1 -5  5   28 o 47.710  2.3499 22032.41   2158.46   19272.93   2949.31   25215.07   3167.39   44.542  3.4556 50.999  3.2326 -6.456627      4.731933  
1 1 1 -5  6   1  o 117.301 5.0416 133108.09  11394.20  0.0000     0.0000    133108.09  11394.20  ?       ?      117.301 5.0416 0.000000       5.041592  
1 1 1 -5  6   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  6   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  6   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  6   5  o 98.735  3.1920 94230.67   6078.43   86664.34   8607.57   101757.20  8584.87   94.619  4.7255 102.564 4.3441 -7.944420      6.418814  
1 1 1 -5  6   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  6   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  6   8  o 132.252 3.8627 169035.00  9854.97   169035.00  9854.97   0.0000     0.0000    132.252 3.8627 ?       ?      0.000000       3.862672  
1 1 1 -5  6   9  o 134.100 3.8964 173788.70  10079.90  173788.70  10079.90  0.0000     0.0000    134.100 3.8964 ?       ?      0.000000       3.896366  
1 1 1 -5  6   10 o 54.292  2.4233 28518.65   2534.43   28518.65   2534.43   0.0000     0.0000    54.292  2.4233 ?       ?      0.000000       2.423337  
1 1 1 -5  6   11 o 275.036 10.099 731415.31  53550.13  731415.31  53550.13  0.0000     0.0000    275.036 10.099 ?       ?      0.000000       10.09902  
1 1 1 -5  6   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  6   13 o 123.655 3.6591 147775.80  8728.51   147775.80  8728.51   0.0000     0.0000    123.655 3.6591 ?       ?      0.000000       3.659122  
1 1 1 -5  6   14 o 145.014 4.1137 203221.41  11508.76  203221.41  11508.76  0.0000     0.0000    145.014 4.1137 ?       ?      0.000000       4.113653  
1 1 1 -5  6   15 o 103.105 4.5631 102851.10  9063.51   102851.10  9063.51   0.0000     0.0000    103.105 4.5631 ?       ?      0.000000       4.563143  
1 1 1 -5  6   16 o 69.598  2.6902 46842.85   3609.02   54315.89   4994.25   38675.34   5221.17   74.920  3.4611 63.141  4.3076 11.77987       5.525839  
1 1 1 -5  6   17 o 82.790  2.8571 66263.42   4561.27   58439.82   6313.81   74803.84   6596.71   77.681  4.2246 87.930  3.8944 -10.24917      5.745745  
1 1 1 -5  6   18 o 138.064 3.9609 184211.70  10550.14  175832.00  14751.96  192984.91  15094.24  134.823 5.6784 141.263 5.5437 -6.439667      7.935810  
1 1 1 -5  6   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  6   20 o 136.040 3.9469 178854.50  10358.42  182598.41  14499.74  174952.41  14803.00  137.406 5.4752 134.483 5.7127 2.922104       7.912799  
1 1 1 -5  6   21 o 135.139 3.9151 176492.70  10207.05  173471.09  14287.26  179642.59  14587.32  133.919 5.5362 136.284 5.5541 -2.364624      7.842042  
1 1 1 -5  6   22 o 109.282 3.3837 115428.00  7132.58   114483.20  9950.20   116426.50  10229.57  108.782 4.7478 109.699 4.8405 -0.9170685     6.780298  
1 1 1 -5  6   23 o 30.082  2.1990 8784.69    1268.68   8477.03    1730.61   9142.12    1865.33   29.468  3.0867 30.603  3.2037 -1.134369      4.448752  
1 1 1 -5  6   24 o 120.015 3.6163 139207.41  8372.03   144113.70  11703.69  134066.00  11980.87  122.065 4.9752 117.713 5.2838 4.352852       7.257483  
1 1 1 -5  6   25 o 58.707  2.5076 33339.95   2836.42   33675.67   3900.60   32963.21   4132.01   58.955  3.4409 58.311  3.6882 0.6442337      5.044079  
1 1 1 -5  6   26 o 79.936  2.8357 61777.64   4370.70   61751.86   6049.43   61805.79   6321.78   79.873  3.9339 79.899  4.1108 -0.2604675E-01 5.689876  
1 1 1 -5  6   27 o 62.362  3.5180 37672.12   4219.65   37672.12   4219.65   0.0000     0.0000    62.362  3.5180 ?       ?      0.000000       3.517965  
1 1 1 -5  7   1  o 103.208 3.2835 102958.90  6536.17   95157.90   9255.66   110719.20  9231.47   99.153  4.8483 106.987 4.4779 -7.834541      6.599817  
1 1 1 -5  7   2  o 93.008  3.0815 83621.59   5527.37   94704.16   7844.87   72695.77   7789.19   98.949  4.1143 86.641  4.6725 12.30746       6.225717  
1 1 1 -5  7   3  o 70.897  2.6942 48605.01   3682.17   51340.96   5203.83   45861.60   5210.92   72.823  3.7124 68.804  3.9381 4.018852       5.412115  
1 1 1 -5  7   4  o 118.790 3.5946 136382.41  8236.95   127888.00  11664.45  144831.41  11633.23  114.963 5.2678 122.371 4.9327 -7.407715      7.216731  
1 1 1 -5  7   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  7   6  o 213.239 8.0585 439695.00  33125.82  439695.00  33125.82  0.0000     0.0000    213.239 8.0585 ?       ?      0.000000       8.058477  
1 1 1 -5  7   7  o 95.261  3.1380 87721.08   5765.18   87721.08   5765.18   0.0000     0.0000    95.261  3.1380 ?       ?      0.000000       3.138048  
1 1 1 -5  7   8  o 57.528  2.4891 32016.39   2758.86   32016.39   2758.86   0.0000     0.0000    57.528  2.4891 ?       ?      0.000000       2.489134  
1 1 1 -5  7   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  7   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  7   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  7   12 o 202.578 5.4266 396548.59  21210.77  396548.59  21210.77  0.0000     0.0000    202.578 5.4266 ?       ?      0.000000       5.426569  
1 1 1 -5  7   13 o 181.480 4.9332 318255.91  17273.54  318255.91  17273.54  0.0000     0.0000    181.480 4.9332 ?       ?      0.000000       4.933177  
1 1 1 -5  7   14 o 53.582  2.3979 27778.03   2474.95   27778.03   2474.95   0.0000     0.0000    53.582  2.3979 ?       ?      0.000000       2.397853  
1 1 1 -5  7   15 o 64.164  2.5438 39816.33   3145.90   39816.33   3145.90   0.0000     0.0000    64.164  2.5438 ?       ?      0.000000       2.543825  
1 1 1 -5  7   16 o 86.509  2.9122 72346.23   4858.45   72346.23   4858.45   0.0000     0.0000    86.509  2.9122 ?       ?      0.000000       2.912227  
1 1 1 -5  7   17 f 83.978  2.8626 68176.55   4635.71   68176.55   4635.71   0.0000     0.0000    83.978  2.8626 ?       ?      0.000000       2.862575  
1 1 1 -5  7   18 o 58.400  2.4470 32990.36   2753.73   32990.36   2753.73   0.0000     0.0000    58.400  2.4470 ?       ?      0.000000       2.447049  
1 1 1 -5  7   19 o 36.564  3.1680 13006.23   2214.99   13006.23   2214.99   0.0000     0.0000    36.564  3.1680 ?       ?      0.000000       3.168047  
1 1 1 -5  7   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  7   21 o 66.059  2.5638 42200.39   3264.56   42200.39   3264.56   0.0000     0.0000    66.059  2.5638 ?       ?      0.000000       2.563832  
1 1 1 -5  7   22 o 12.953  2.3010 1668.92    554.519   1668.92    554.519   0.0000     0.0000    12.953  2.3010 ?       ?      0.000000       2.300984  
1 1 1 -5  7   23 o 35.718  3.0910 12411.33   2111.20   12411.33   2111.20   0.0000     0.0000    35.718  3.0910 ?       ?      0.000000       3.091026  
1 1 1 -5  7   24 o 37.393  2.2130 13549.05   1590.93   13549.05   1590.93   0.0000     0.0000    37.393  2.2130 ?       ?      0.000000       2.212959  
1 1 1 -5  7   25 o 31.451  2.1802 9597.03    1315.99   9597.03    1315.99   0.0000     0.0000    31.451  2.1802 ?       ?      0.000000       2.180178  
1 1 1 -5  7   26 o 57.376  2.4433 31845.05   2701.11   31845.05   2701.11   0.0000     0.0000    57.376  2.4433 ?       ?      0.000000       2.443319  
1 1 1 -5  7   27 o 82.162  2.8396 65261.39   4498.93   65261.39   4498.93   0.0000     0.0000    82.162  2.8396 ?       ?      0.000000       2.839644  
1 1 1 -5  8   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  8   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  8   3  o 190.051 5.1586 349027.41  18915.95  345174.91  26779.48  352863.81  26722.98  188.926 7.3538 191.025 7.2570 -2.099472      10.33160  
1 1 1 -5  8   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  8   5  o 34.268  2.2273 11387.17   1466.00   12101.63   2084.96   10688.56   2061.71   35.266  3.0926 33.110  3.2669 2.156425       4.498505  
1 1 1 -5  8   6  o 179.108 4.9047 309995.31  16949.22  295629.19  24002.06  324284.50  23937.70  174.829 7.1239 183.133 6.7801 -8.303604      9.834608  
1 1 1 -5  8   7  o 145.088 4.1544 203430.91  11628.52  203430.91  11628.52  0.0000     0.0000    145.088 4.1544 ?       ?      0.000000       4.154432  
1 1 1 -5  8   8  o 189.209 5.1383 345941.50  18758.13  345941.50  18758.13  0.0000     0.0000    189.209 5.1383 ?       ?      0.000000       5.138314  
1 1 1 -5  8   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  8   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  8   11 o 125.775 3.7188 152886.70  9022.93   152886.70  9022.93   0.0000     0.0000    125.775 3.7188 ?       ?      0.000000       3.718773  
1 1 1 -5  8   12 o 70.759  2.6660 48415.20   3636.57   48415.20   3636.57   0.0000     0.0000    70.759  2.6660 ?       ?      0.000000       2.665978  
1 1 1 -5  8   13 o 155.373 4.3483 233286.59  13034.72  233286.59  13034.72  0.0000     0.0000    155.373 4.3483 ?       ?      0.000000       4.348347  
1 1 1 -5  8   14 o 83.999  2.8832 68211.02   4670.10   68211.02   4670.10   0.0000     0.0000    83.999  2.8832 ?       ?      0.000000       2.883162  
1 1 1 -5  8   15 o 148.971 4.2040 214460.41  12082.59  214460.41  12082.59  0.0000     0.0000    148.971 4.2040 ?       ?      0.000000       4.204011  
1 1 1 -5  8   16 o 44.509  2.2718 19178.91   1946.31   19178.91   1946.31   0.0000     0.0000    44.509  2.2718 ?       ?      0.000000       2.271819  
1 1 1 -5  8   17 o 92.789  3.0323 83225.08   5426.49   83225.08   5426.49   0.0000     0.0000    92.789  3.0323 ?       ?      0.000000       3.032336  
1 1 1 -5  8   18 o 62.944  2.5161 38317.71   3052.31   38317.71   3052.31   0.0000     0.0000    62.944  2.5161 ?       ?      0.000000       2.516061  
1 1 1 -5  8   19 o 45.938  2.2843 20427.77   2020.15   20427.77   2020.15   0.0000     0.0000    45.938  2.2843 ?       ?      0.000000       2.284256  
1 1 1 -5  8   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  8   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  8   22 o 46.020  2.2888 20500.88   2027.79   20500.88   2027.79   0.0000     0.0000    46.020  2.2888 ?       ?      0.000000       2.288801  
1 1 1 -5  8   23 o 63.578  2.5280 39092.50   3097.69   39092.50   3097.69   0.0000     0.0000    63.578  2.5280 ?       ?      0.000000       2.527966  
1 1 1 -5  8   24 o 35.954  3.0593 12572.74   2104.10   12572.74   2104.10   0.0000     0.0000    35.954  3.0593 ?       ?      0.000000       3.059349  
1 1 1 -5  8   25 f 84.237  2.8721 68597.97   4665.53   68597.97   4665.53   0.0000     0.0000    84.237  2.8721 ?       ?      0.000000       2.872125  
1 1 1 -5  8   26 o 79.586  2.7934 61236.64   4286.71   61236.64   4286.71   0.0000     0.0000    79.586  2.7934 ?       ?      0.000000       2.793379  
1 1 1 -5  9   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  9   2  o 112.814 3.4672 123008.90  7545.00   134428.09  10671.23  111593.90  10669.26  117.896 4.6963 107.379 5.1601 10.51745       6.977223  
1 1 1 -5  9   3  o 176.688 4.8537 301676.41  16546.27  292518.31  23417.87  310806.50  23382.09  173.911 6.9868 179.282 6.7655 -5.371017      9.725551  
1 1 1 -5  9   4  o 223.716 5.9339 483612.59  25614.44  495516.09  36268.60  471767.09  36180.13  226.379 8.3100 220.873 8.4978 5.506195       11.88569  
1 1 1 -5  9   5  o 132.370 3.8726 169336.59  9889.00   174419.41  14009.64  164289.30  13960.80  134.290 5.4131 130.320 5.5599 3.970779       7.759777  
1 1 1 -5  9   6  o 277.275 10.188 743370.69  54459.51  0.0000     0.0000    743370.69  54459.51  ?       ?      277.275 10.188 0.000000       10.18763  
1 1 1 -5  9   7  o 211.604 5.6597 432669.59  23107.47  432669.59  23107.47  0.0000     0.0000    211.604 5.6597 ?       ?      0.000000       5.659653  
1 1 1 -5  9   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  9   9  o 110.643 3.4230 118322.20  7305.40   118322.20  7305.40   0.0000     0.0000    110.643 3.4230 ?       ?      0.000000       3.423038  
1 1 1 -5  9   10 o 281.115 7.2993 763590.31  39593.88  763590.31  39593.88  0.0000     0.0000    281.115 7.2993 ?       ?      0.000000       7.299313  
1 1 1 -5  9   11 o 87.376  2.9630 73804.78   4992.55   73804.78   4992.55   0.0000     0.0000    87.376  2.9630 ?       ?      0.000000       2.962978  
1 1 1 -5  9   12 o 118.384 3.5624 135449.80  8135.32   135449.80  8135.32   0.0000     0.0000    118.384 3.5624 ?       ?      0.000000       3.562434  
1 1 1 -5  9   13 o 174.407 4.7747 293936.41  16066.99  293936.41  16066.99  0.0000     0.0000    174.407 4.7747 ?       ?      0.000000       4.774736  
1 1 1 -5  9   14 o 138.907 3.9898 186467.59  10691.85  186467.59  10691.85  0.0000     0.0000    138.907 3.9898 ?       ?      0.000000       3.989795  
1 1 1 -5  9   15 o 116.202 3.5021 130502.60  7850.03   130502.60  7850.03   0.0000     0.0000    116.202 3.5021 ?       ?      0.000000       3.502069  
1 1 1 -5  9   16 o 103.733 3.2467 104005.30  6496.11   104005.30  6496.11   0.0000     0.0000    103.733 3.2467 ?       ?      0.000000       3.246712  
1 1 1 -5  9   17 o 52.531  2.3706 26700.37   2398.72   26700.37   2398.72   0.0000     0.0000    52.531  2.3706 ?       ?      0.000000       2.370569  
1 1 1 -5  9   18 f 32.796  2.1601 10430.60   1360.47   10430.60   1360.47   0.0000     0.0000    32.796  2.1601 ?       ?      0.000000       2.160071  
1 1 1 -5  9   19 o 88.782  2.9647 76195.79   5076.11   76195.79   5076.11   0.0000     0.0000    88.782  2.9647 ?       ?      0.000000       2.964746  
1 1 1 -5  9   20 o 85.432  2.9015 70557.96   4780.23   70557.96   4780.23   0.0000     0.0000    85.432  2.9015 ?       ?      0.000000       2.901527  
1 1 1 -5  9   21 o 59.525  2.4703 34272.25   2833.55   34272.25   2833.55   0.0000     0.0000    59.525  2.4703 ?       ?      0.000000       2.470292  
1 1 1 -5  9   22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  9   23 o 82.669  3.9905 66144.91   6352.02   66144.91   6352.02   0.0000     0.0000    82.669  3.9905 ?       ?      0.000000       3.990468  
1 1 1 -5  9   24 o 55.826  2.4215 30150.37   2604.51   30150.37   2604.51   0.0000     0.0000    55.826  2.4215 ?       ?      0.000000       2.421544  
1 1 1 -5  9   25 o 19.613  2.2221 3761.89    826.833   3761.89    826.833   0.0000     0.0000    19.613  2.2221 ?       ?      0.000000       2.222113  
1 1 1 -5  10  1  o 177.011 4.8499 302778.00  16563.43  300692.31  23416.16  304866.69  23432.29  176.331 6.8896 177.555 6.8465 -1.223297      9.712905  
1 1 1 -5  10  2  o 62.558  2.5655 37852.74   3092.84   36488.02   4369.16   39223.45   4378.72   61.360  3.7043 63.634  3.5775 -2.273796      5.149833  
1 1 1 -5  10  3  o 121.784 3.6547 143340.20  8585.70   133753.00  12144.01  152921.00  12140.02  117.571 5.3626 125.745 5.0092 -8.173477      7.338253  
1 1 1 -5  10  4  o 55.059  2.4659 29331.40   2615.33   30599.23   3707.94   28076.23   3689.39   56.188  3.4335 53.804  3.5709 2.384251       4.953782  
1 1 1 -5  10  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  10  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  10  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  10  8  o 115.434 3.5303 128786.20  7860.63   128786.20  7860.63   0.0000     0.0000    115.434 3.5303 ?       ?      0.000000       3.530260  
1 1 1 -5  10  9  o 78.134  2.8180 59025.46   4245.19   59025.46   4245.19   0.0000     0.0000    78.134  2.8180 ?       ?      0.000000       2.818002  
1 1 1 -5  10  10 o 88.613  2.9992 75907.99   5125.20   75907.99   5125.20   0.0000     0.0000    88.613  2.9992 ?       ?      0.000000       2.999245  
1 1 1 -5  10  11 o 36.910  2.2384 13203.51   1588.07   13203.51   1588.07   0.0000     0.0000    36.910  2.2384 ?       ?      0.000000       2.238405  
1 1 1 -5  10  12 o 42.948  2.2878 17861.46   1890.71   17861.46   1890.71   0.0000     0.0000    42.948  2.2878 ?       ?      0.000000       2.287822  
1 1 1 -5  10  13 o 46.550  2.3197 20975.81   2078.83   20975.81   2078.83   0.0000     0.0000    46.550  2.3197 ?       ?      0.000000       2.319743  
1 1 1 -5  10  14 o 107.350 3.3253 111383.80  6885.52   111383.80  6885.52   0.0000     0.0000    107.350 3.3253 ?       ?      0.000000       3.325278  
1 1 1 -5  10  15 o 112.721 3.4262 122803.30  7449.72   122803.30  7449.72   0.0000     0.0000    112.721 3.4262 ?       ?      0.000000       3.426179  
1 1 1 -5  10  16 o 81.809  2.8361 64703.34   4474.04   64703.34   4474.04   0.0000     0.0000    81.809  2.8361 ?       ?      0.000000       2.836118  
1 1 1 -5  10  17 o 29.232  2.1441 8295.85    1202.01   8295.85    1202.01   0.0000     0.0000    29.232  2.1441 ?       ?      0.000000       2.144095  
1 1 1 -5  10  18 o 41.547  2.2457 16716.29   1795.18   16716.29   1795.18   0.0000     0.0000    41.547  2.2457 ?       ?      0.000000       2.245739  
1 1 1 -5  10  19 o 8.3962  2.2695 703.300    376.704   703.300    376.704   0.0000     0.0000    8.3962  2.2695 ?       ?      0.000000       2.269509  
1 1 1 -5  10  20 o 64.297  2.5515 39982.12   3161.89   39982.12   3161.89   0.0000     0.0000    64.297  2.5515 ?       ?      0.000000       2.551462  
1 1 1 -5  10  21 o 21.067  2.2072 4332.67    884.701   4332.67    884.701   0.0000     0.0000    21.067  2.2072 ?       ?      0.000000       2.207227  
1 1 1 -5  10  22 o 76.082  2.7416 55966.33   4021.59   55966.33   4021.59   0.0000     0.0000    76.082  2.7416 ?       ?      0.000000       2.741553  
1 1 1 -5  10  23 o 120.786 5.1342 141130.00  11948.99  141130.00  11948.99  0.0000     0.0000    120.786 5.1342 ?       ?      0.000000       5.134230  
1 1 1 -5  10  24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  11  1  o 124.359 3.6984 149464.80  8872.42   140179.30  12538.19  158778.00  12556.83  120.366 5.4077 128.131 5.0846 -7.764694      7.422709  
1 1 1 -5  11  2  o 149.147 4.2341 214970.80  12183.45  217110.20  17212.95  212822.80  17247.10  149.829 5.9607 148.337 6.0331 1.492065       8.481069  
1 1 1 -5  11  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  11  4  o 98.306  4.5209 93513.63   8559.85   93513.63   8559.85   0.0000     0.0000    98.306  4.5209 ?       ?      0.000000       4.520866  
1 1 1 -5  11  5  o 238.576 8.8907 550369.81  40891.51  0.0000     0.0000    550369.81  40891.51  ?       ?      238.576 8.8907 0.000000       8.890738  
1 1 1 -5  11  6  o 165.415 4.6088 264416.81  14708.46  244158.50  20852.59  284475.50  20749.59  158.868 6.8125 171.527 6.2745 -12.65862      9.261698  
1 1 1 -5  11  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  11  8  o 60.081  2.5451 34918.40   2946.42   34918.40   2946.42   0.0000     0.0000    60.081  2.5451 ?       ?      0.000000       2.545140  
1 1 1 -5  11  9  o 108.955 3.3910 114740.70  7126.50   114740.70  7126.50   0.0000     0.0000    108.955 3.3910 ?       ?      0.000000       3.390991  
1 1 1 -5  11  10 o 69.565  2.6764 46797.41   3588.83   46797.41   3588.83   0.0000     0.0000    69.565  2.6764 ?       ?      0.000000       2.676358  
1 1 1 -5  11  11 o 61.315  2.5337 36363.98   2993.78   36363.98   2993.78   0.0000     0.0000    61.315  2.5337 ?       ?      0.000000       2.533737  
1 1 1 -5  11  12 o 11.238  2.3423 1265.34    491.858   1265.34    491.858   0.0000     0.0000    11.238  2.3423 ?       ?      0.000000       2.342296  
1 1 1 -5  11  13 o 79.042  2.8039 60403.18   4273.29   60403.18   4273.29   0.0000     0.0000    79.042  2.8039 ?       ?      0.000000       2.803908  
1 1 1 -5  11  14 o 45.859  2.2916 20357.67   2023.05   20357.67   2023.05   0.0000     0.0000    45.859  2.2916 ?       ?      0.000000       2.291565  
1 1 1 -5  11  15 o 175.245 4.7826 296767.19  16170.98  296767.19  16170.98  0.0000     0.0000    175.245 4.7826 ?       ?      0.000000       4.782628  
1 1 1 -5  11  16 o 22.389  2.1296 4884.15    909.745   4884.15    909.745   0.0000     0.0000    22.389  2.1296 ?       ?      0.000000       2.129644  
1 1 1 -5  11  17 o 22.964  2.1264 5135.53    932.292   5135.53    932.292   0.0000     0.0000    22.964  2.1264 ?       ?      0.000000       2.126394  
1 1 1 -5  11  18 o 51.676  2.3742 25839.89   2363.04   25839.89   2363.04   0.0000     0.0000    51.676  2.3742 ?       ?      0.000000       2.374197  
1 1 1 -5  11  19 o 120.485 3.5902 140298.50  8344.48   140298.50  8344.48   0.0000     0.0000    120.485 3.5902 ?       ?      0.000000       3.590212  
1 1 1 -5  11  20 o 30.006  2.1802 8739.88    1254.76   8739.88    1254.76   0.0000     0.0000    30.006  2.1802 ?       ?      0.000000       2.180188  
1 1 1 -5  11  21 o 79.631  2.8041 61305.43   4305.59   61305.43   4305.59   0.0000     0.0000    79.631  2.8041 ?       ?      0.000000       2.804146  
1 1 1 -5  11  22 o 114.230 3.4650 126114.00  7635.15   126114.00  7635.15   0.0000     0.0000    114.230 3.4650 ?       ?      0.000000       3.465038  
1 1 1 -5  11  23 o 8.9080  2.6190 777.936    480.418   777.936    480.418   0.0000     0.0000    8.9080  2.6190 ?       ?      0.000000       2.619049  
1 1 1 -5  11  24 o 88.186  2.9733 75178.83   5056.44   75178.83   5056.44   0.0000     0.0000    88.186  2.9733 ?       ?      0.000000       2.973277  
1 1 1 -5  12  1  o 193.093 5.2174 360287.00  19437.88  373509.50  27455.69  346999.59  27523.05  196.542 7.2459 189.418 7.5390 7.124435       10.45654  
1 1 1 -5  12  2  o 119.794 3.6055 138696.59  8331.73   131331.09  11752.51  146138.59  11813.41  116.505 5.2368 122.921 4.9868 -6.415543      7.231351  
1 1 1 -5  12  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  12  4  o 188.292 7.2433 342850.31  26289.71  0.0000     0.0000    342850.31  26289.71  ?       ?      188.292 7.2433 0.000000       7.243286  
1 1 1 -5  12  5  o 168.051 4.6541 272907.59  15089.88  255383.50  21349.88  290400.31  21330.77  162.486 6.8190 173.302 6.3843 -10.81676      9.341191  
1 1 1 -5  12  6  o 100.327 3.2240 97293.49   6238.38   95680.98   8850.78   98885.47   8794.29   99.436  4.6217 101.096 4.5158 -1.659737      6.461593  
1 1 1 -5  12  7  o 205.628 5.5178 408580.09  21892.01  408580.09  21892.01  0.0000     0.0000    205.628 5.5178 ?       ?      0.000000       5.517803  
1 1 1 -5  12  8  o 202.681 5.4551 396955.50  21332.89  396955.50  21332.89  0.0000     0.0000    202.681 5.4551 ?       ?      0.000000       5.455081  
1 1 1 -5  12  9  o 59.320  2.5392 34040.02   2902.16   34040.02   2902.16   0.0000     0.0000    59.320  2.5392 ?       ?      0.000000       2.539222  
1 1 1 -5  12  10 o 49.865  2.4007 24065.93   2305.13   24065.93   2305.13   0.0000     0.0000    49.865  2.4007 ?       ?      0.000000       2.400739  
1 1 1 -5  12  11 o 78.125  2.8086 59012.67   4230.64   59012.67   4230.64   0.0000     0.0000    78.125  2.8086 ?       ?      0.000000       2.808611  
1 1 1 -5  12  12 o 59.743  2.4992 34525.26   2877.18   34525.26   2877.18   0.0000     0.0000    59.743  2.4992 ?       ?      0.000000       2.499240  
1 1 1 -5  12  13 o 101.003 3.2097 98607.55   6252.77   98607.55   6252.77   0.0000     0.0000    101.003 3.2097 ?       ?      0.000000       3.209654  
1 1 1 -5  12  14 o 176.756 4.8233 301907.00  16449.29  301907.00  16449.29  0.0000     0.0000    176.756 4.8233 ?       ?      0.000000       4.823348  
1 1 1 -5  12  15 o 70.537  2.6599 48111.14   3616.83   48111.14   3616.83   0.0000     0.0000    70.537  2.6599 ?       ?      0.000000       2.659885  
1 1 1 -5  12  16 o 64.589  2.5669 40346.28   3195.47   40346.28   3195.47   0.0000     0.0000    64.589  2.5669 ?       ?      0.000000       2.566914  
1 1 1 -5  12  17 o 43.070  2.2704 17961.81   1881.78   17961.81   1881.78   0.0000     0.0000    43.070  2.2704 ?       ?      0.000000       2.270405  
1 1 1 -5  12  18 o 94.532  4.4304 86479.32   8065.71   86479.32   8065.71   0.0000     0.0000    94.532  4.4304 ?       ?      0.000000       4.430400  
1 1 1 -5  12  19 o 92.318  3.0328 82384.44   5399.73   82384.44   5399.73   0.0000     0.0000    92.318  3.0328 ?       ?      0.000000       3.032801  
1 1 1 -5  12  20 o 39.728  2.2497 15288.94   1718.99   15288.94   1718.99   0.0000     0.0000    39.728  2.2497 ?       ?      0.000000       2.249715  
1 1 1 -5  12  21 o 49.337  2.3654 23557.99   2247.14   23557.99   2247.14   0.0000     0.0000    49.337  2.3654 ?       ?      0.000000       2.365354  
1 1 1 -5  12  22 f 75.902  2.7640 55703.49   4044.82   55703.49   4044.82   0.0000     0.0000    75.902  2.7640 ?       ?      0.000000       2.764024  
1 1 1 -5  12  23 o 64.600  2.5973 40361.05   3233.69   40361.05   3233.69   0.0000     0.0000    64.600  2.5973 ?       ?      0.000000       2.597312  
1 1 1 -5  13  1  o 273.324 10.038 722340.50  52896.91  722340.50  52896.91  0.0000     0.0000    273.324 10.038 ?       ?      0.000000       10.03831  
1 1 1 -5  13  2  o 233.200 8.7222 525853.31  39211.84  0.0000     0.0000    525853.31  39211.84  ?       ?      233.200 8.7222 0.000000       8.722172  
1 1 1 -5  13  3  o 75.896  2.7698 55694.54   4052.94   54418.10   5693.52   57005.82   5770.70   74.967  3.9465 76.736  3.9069 -1.768593      5.553270  
1 1 1 -5  13  4  o 55.818  2.4661 30143.36   2651.78   29735.73   3728.35   30560.66   3772.39   55.382  3.5039 56.149  3.4963 -0.7664490     4.949854  
1 1 1 -5  13  5  o 170.070 4.6954 279502.09  15406.88  281346.31  21785.22  277656.69  21792.02  170.566 6.6262 169.441 6.6727 1.125626       9.403798  
1 1 1 -5  13  6  o 142.158 4.0834 195298.80  11198.71  172732.09  15853.06  217776.41  15821.74  133.606 6.1607 150.078 5.4681 -16.47231      8.237334  
1 1 1 -5  13  7  o 108.721 3.3937 114248.00  7116.77   114248.00  7116.77   0.0000     0.0000    108.721 3.3937 ?       ?      0.000000       3.393690  
1 1 1 -5  13  8  o 147.608 4.2032 210558.91  11969.63  210558.91  11969.63  0.0000     0.0000    147.608 4.2032 ?       ?      0.000000       4.203224  
1 1 1 -5  13  9  o 268.421 7.0238 696192.19  36378.59  696192.19  36378.59  0.0000     0.0000    268.421 7.0238 ?       ?      0.000000       7.023821  
1 1 1 -5  13  10 o 93.741  4.4240 85041.18   7986.35   85041.18   7986.35   0.0000     0.0000    93.741  4.4240 ?       ?      0.000000       4.423988  
1 1 1 -5  13  11 o 69.647  2.6646 46907.83   3577.43   46907.83   3577.43   0.0000     0.0000    69.647  2.6646 ?       ?      0.000000       2.664640  
1 1 1 -5  13  12 o 108.851 3.3785 114521.20  7093.41   114521.20  7093.41   0.0000     0.0000    108.851 3.3785 ?       ?      0.000000       3.378451  
1 1 1 -5  13  13 f 96.630  3.1461 90257.88   5863.15   90257.88   5863.15   0.0000     0.0000    96.630  3.1461 ?       ?      0.000000       3.146069  
1 1 1 -5  13  14 o 28.702  3.2250 8054.96    1756.68   8054.96    1756.68   0.0000     0.0000    28.702  3.2250 ?       ?      0.000000       3.224977  
1 1 1 -5  13  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  13  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  13  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  13  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  13  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  13  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  13  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  13  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  14  1  o 156.739 4.3547 237404.20  13168.71  203571.50  18541.15  271843.69  18706.70  145.046 6.6367 167.688 5.7852 -22.64223      8.804240  
1 1 1 -5  14  2  o 205.896 5.4806 409642.09  21773.29  376207.59  30701.82  443472.69  30883.13  197.219 8.0780 214.175 7.4781 -16.95560      11.00799  
1 1 1 -5  14  3  o 31.973  2.1983 9917.74    1349.09   10620.68   1868.13   9151.57    1950.34   33.032  2.9598 30.602  3.3550 2.430101       4.473992  
1 1 1 -5  14  4  o 162.247 4.5031 254380.91  14096.17  241355.59  19866.10  267588.50  20004.61  157.964 6.5262 166.352 6.2379 -8.388123      9.027920  
1 1 1 -5  14  5  o 151.830 4.2713 222772.00  12511.81  208059.80  17643.96  237653.50  17745.22  146.656 6.2440 156.772 5.8715 -10.11542      8.571000  
1 1 1 -5  14  6  o 114.592 3.4824 126913.60  7697.69   118133.00  10856.48  135791.00  10916.10  110.490 5.1016 118.490 4.7802 -8.000153      6.991225  
1 1 1 -5  14  7  o 107.717 3.3495 112147.30  6959.33   112147.30  6959.33   0.0000     0.0000    107.717 3.3495 ?       ?      0.000000       3.349510  
1 1 1 -5  14  8  o 74.822  2.7398 54129.60   3952.24   54129.60   3952.24   0.0000     0.0000    74.822  2.7398 ?       ?      0.000000       2.739812  
1 1 1 -5  14  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  14  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  14  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  14  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  14  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  14  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  14  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  14  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  14  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  14  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  14  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  14  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  14  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  15  1  o 191.589 5.1501 354694.91  19037.95  332784.69  26820.98  376944.09  27027.66  185.493 7.5027 197.450 7.0995 -11.95773      10.32922  
1 1 1 -5  15  2  o 58.925  2.4803 33586.38   2816.20   31185.28   3908.49   36178.95   4061.34   56.716  3.5867 61.113  3.4552 -4.396866      4.980299  
1 1 1 -5  15  3  o 309.822 7.9597 927494.31  47586.14  912372.62  67181.58  942720.19  67412.94  307.178 11.344 312.257 11.197 -5.079102      15.93948  
1 1 1 -5  15  4  f 298.840 7.6536 862904.81  44134.20  784835.81  62304.32  941532.00  62526.65  284.869 11.348 312.088 10.389 -27.21906      15.38506  
1 1 1 -5  15  5  o 77.875  2.7652 58632.90   4152.10   50045.12   5800.81   67655.35   5945.80   71.869  4.1977 83.624  3.6908 -11.75458      5.589535  
1 1 1 -5  15  6  o 166.661 6.4890 268610.69  20845.43  268610.69  20845.43  0.0000     0.0000    166.661 6.4890 ?       ?      0.000000       6.489018  
1 1 1 -5  15  7  f 38.836  3.0991 14656.40   2305.08   14656.40   2305.08   0.0000     0.0000    38.836  3.0991 ?       ?      0.000000       3.099112  
1 1 1 -5  15  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  15  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  15  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  15  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  15  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  15  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  15  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  15  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  15  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  15  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  15  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  15  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  15  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  16  1  o 242.061 6.3259 566168.00  29546.57  533438.69  41678.55  599234.31  41892.59  234.860 9.2070 248.961 8.7267 -14.10136      12.68553  
1 1 1 -5  16  2  o 113.195 3.4702 123841.00  7577.05   132752.50  10621.54  114606.90  10812.14  117.158 4.7040 108.822 5.1594 8.335617       6.981956  
1 1 1 -5  16  3  o 140.478 4.0132 190708.41  10876.40  178001.59  15276.76  203769.91  15488.54  135.647 5.8454 145.163 5.5351 -9.515900      8.050179  
1 1 1 -5  16  4  o 53.403  2.4046 27593.38   2473.53   26189.17   3430.78   29113.49   3569.55   51.965  3.4379 54.805  3.3892 -2.839561      4.827633  
1 1 1 -5  16  5  o 155.533 4.3154 233764.09  12949.42  197423.80  18219.67  270860.69  18408.28  142.835 6.6231 167.387 5.7029 -24.55219      8.740063  
1 1 1 -5  16  6  o 124.852 3.6776 150650.09  8857.72   150650.09  8857.72   0.0000     0.0000    124.852 3.6776 ?       ?      0.000000       3.677643  
1 1 1 -5  16  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  16  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  16  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  16  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  16  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  16  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  16  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  16  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  16  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  16  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  16  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  16  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  16  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  17  1  o 54.072  2.4197 28289.12   2520.39   27313.11   3489.22   29353.96   3644.58   53.074  3.4224 55.028  3.4468 -1.953583      4.857342  
1 1 1 -5  17  2  o 79.797  2.8242 61562.05   4345.28   63840.73   6056.50   59144.87   6237.83   81.219  3.8725 78.153  4.1478 3.065277       5.674504  
1 1 1 -5  17  3  o 83.970  2.8865 68165.63   4673.98   64888.30   6509.60   71653.27   6715.21   81.871  4.1305 86.047  4.0524 -4.176033      5.786434  
1 1 1 -5  17  4  o 209.453 5.5358 423914.31  22372.58  380848.31  31513.08  467679.00  31767.69  198.428 8.2415 219.949 7.4898 -21.52171      11.13636  
1 1 1 -5  17  5  o 51.994  2.3705 26158.63   2374.05   26131.48   3288.27   26188.19   3431.10   51.917  3.2967 51.964  3.4383 -0.4734802E-01 4.763439  
1 1 1 -5  17  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  17  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  17  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  17  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  17  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  17  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  17  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  17  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  17  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  17  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  17  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  17  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  17  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  18  1  o 150.207 4.2482 218036.50  12310.98  223012.20  17279.05  212906.70  17544.69  151.858 5.9031 148.362 6.1366 3.495300       8.514999  
1 1 1 -5  18  2  o 214.734 5.6884 445560.09  23568.78  429904.00  33200.01  461466.31  33464.14  210.844 8.1690 218.466 7.9449 -7.622162      11.39540  
1 1 1 -5  18  3  o 121.329 3.5878 142269.59  8397.43   125967.90  11749.67  159290.50  12006.01  114.092 5.3475 128.347 4.8525 -14.25517      7.221003  
1 1 1 -5  18  4  o 89.217  2.9837 76945.27   5133.55   80363.55   7149.57   73307.44   7375.57   91.137  4.0724 87.020  4.4031 4.117416       5.997669  
1 1 1 -5  18  5  o 45.056  3.1446 19697.67   2719.03   19697.67   2719.03   0.0000     0.0000    45.056  3.1446 ?       ?      0.000000       3.144604  
1 1 1 -5  18  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  18  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  18  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  18  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  18  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  18  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  18  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  18  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  18  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  18  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  18  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  18  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  19  1  o 78.094  2.7884 58963.90   4198.56   58881.57   5822.88   59053.05   6059.53   77.993  3.8781 78.099  4.0312 -0.1060181     5.593786  
1 1 1 -5  19  2  o 100.572 3.1884 97765.79   6184.77   94568.08   8621.73   101155.70  8877.05   98.859  4.5280 102.253 4.5064 -3.393242      6.388294  
1 1 1 -5  19  3  o 87.801  2.9437 74522.00   4984.37   71899.32   6922.38   77345.67   7182.75   86.190  4.1712 89.402  4.1717 -3.212181      5.899343  
1 1 1 -5  19  4  o 34.408  2.1741 11477.37   1437.30   10716.97   1975.98   12331.71   2094.48   33.168  3.1215 35.604  3.0763 -2.435680      4.382631  
1 1 1 -5  19  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  19  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  19  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  19  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  19  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  19  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  19  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  19  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  19  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  19  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  19  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  20  1  o 77.124  2.7645 57508.43   4110.80   56729.88   5690.15   58358.38   5945.35   76.552  3.8614 77.639  3.9785 -1.087830      5.544241  
1 1 1 -5  20  2  o 17.473  2.1955 2994.42    724.523   3620.86    984.228   2253.41    1070.45   19.171  2.7359 14.982  3.7175 4.189548       4.615704  
1 1 1 -5  20  3  o 77.384  2.7667 57897.44   4128.06   55083.74   5735.13   60922.39   5946.52   75.425  3.9511 79.335  3.8931 -3.910019      5.546810  
1 1 1 -5  20  4  o 74.341  3.7914 53503.78   5425.22   53503.78   5425.22   0.0000     0.0000    74.341  3.7914 ?       ?      0.000000       3.791371  
1 1 1 -5  20  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  20  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  20  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  20  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  20  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  20  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  20  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  20  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  20  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  20  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  21  1  o 60.318  2.5042 35191.50   2910.75   34714.12   4026.53   35714.01   4212.60   59.857  3.4985 60.709  3.6094 -0.8523407     5.026661  
1 1 1 -5  21  2  o 42.211  2.2834 17255.37   1854.47   17764.16   2551.43   16685.56   2700.12   42.779  3.1096 41.429  3.4048 1.349339       4.611082  
1 1 1 -5  21  3  o 68.521  2.6184 45402.40   3458.54   41367.01   4799.25   49762.24   4988.46   65.341  3.8199 71.697  3.6144 -6.355576      5.258901  
1 1 1 -5  21  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  21  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  21  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  21  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  21  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  21  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  21  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  21  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  21  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  21  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  22  1  f 109.481 4.8498 115965.50  10228.55  0.0000     0.0000    115965.50  10228.55  ?       ?      109.481 4.8498 0.000000       4.849811  
1 1 1 -5  22  2  o 38.208  2.2460 14145.19   1649.99   12717.57   2260.85   15772.12   2413.51   36.143  3.2745 40.294  3.1260 -4.150932      4.527046  
1 1 1 -5  22  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  22  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  22  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  22  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  22  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  22  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  22  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  22  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  22  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  23  1  o 11.169  2.6967 1253.14    575.028   841.847    744.611   1860.84    905.109   9.7394  3.3122 13.619  3.4406 -3.879883      4.775856  
1 1 1 -5  23  2  o 29.770  3.2720 8661.18    1850.20   0.0000     0.0000    8661.18    1850.20   ?       ?      29.770  3.2720 0.000000       3.272030  
1 1 1 -5  23  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  23  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  23  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  23  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  23  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  23  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  23  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  23  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  24  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  24  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  24  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  24  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  24  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  24  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  24  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  24  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  25  1  o 17.797  2.3226 3110.29    779.220   2402.90    1063.53   3930.11    1144.93   15.465  3.6245 19.943  3.0712 -4.477292      4.750751  
1 1 1 -5  25  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  25  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  25  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  25  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  25  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  26  1  o 41.859  3.2933 17024.10   2640.84   17024.10   2640.84   0.0000     0.0000    41.859  3.2933 ?       ?      0.000000       3.293289  
1 1 1 -5  26  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  26  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  26  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -5  27  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -26 7  o 7.8892  3.3272 44.012     866.852   44.012     866.852   0.0000     0.0000    7.8892  3.3272 ?       ?      0.000000       3.327191  
1 1 1 -4  -26 8  o 19.587  3.4774 3816.02    1267.22   3816.02    1267.22   0.0000     0.0000    19.587  3.4774 ?       ?      0.000000       3.477370  
1 1 1 -4  -26 9  o 7.5845  2.5992 505.352    458.686   573.467    650.252   437.891    647.120   8.5065  3.0789 8.0270  3.0402 0.4794788      4.326994  
1 1 1 -4  -26 10 o 10.469  2.7623 1096.27    566.463   1010.00    783.868   1190.57    819.520   10.428  3.3945 11.140  3.4530 -0.7115917     4.842121  
1 1 1 -4  -26 11 o 9.7596  2.6289 950.666    506.503   1068.77    704.506   824.310    728.714   10.504  3.1916 9.6364  3.2767 0.8680315      4.574131  
1 1 1 -4  -26 12 o 14.250  2.4522 2016.82    650.520   1848.80    909.622   2192.72    930.688   13.578  3.4596 14.776  3.3402 -1.198480      4.808884  
1 1 1 -4  -26 13 o 24.619  2.2301 5900.31    1048.77   6086.11    1455.56   5699.69    1512.46   24.915  3.0914 24.065  3.3446 0.8494396      4.554473  
1 1 1 -4  -26 14 o 14.542  3.3961 2124.64    936.425   2124.64    936.425   0.0000     0.0000    14.542  3.3961 ?       ?      0.000000       3.396140  
1 1 1 -4  -26 15 o 5.5255  2.2606 97.728     383.270   377.778    551.588   -163.7112  532.945   7.4273  2.8083 5.6716  2.4993 1.755687       3.759408  
1 1 1 -4  -26 16 o 4.4482  1.9552 -92.0421   324.246   -16.6582   446.788   -175.9241  471.299   5.5413  2.3648 5.2521  2.3306 0.2892237      3.320285  
1 1 1 -4  -26 17 o 5.1544  2.3783 -449.8019  551.706   -270.6618  963.720   -537.1317  672.877   7.6741  3.3721 5.7128  2.6326 1.961337       4.278048  
1 1 1 -4  -26 18 o 11.659  3.1513 1356.24    726.341   1220.28    1208.32   1433.16    908.878   12.007  4.2129 12.119  3.6125 -0.1120939     5.549637  
1 1 1 -4  -26 19 o 19.348  2.6779 3683.54    973.780   3972.79    1513.79   3479.35    1271.86   19.921  4.0724 18.660  3.6603 1.261574       5.475561  
1 1 1 -4  -25 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -25 4  o 6.1178  2.3778 220.596    402.866   220.596    402.866   0.0000     0.0000    6.1178  2.3778 ?       ?      0.000000       2.377770  
1 1 1 -4  -25 5  o 15.120  2.5552 2268.55    719.547   2268.55    719.547   0.0000     0.0000    15.120  2.5552 ?       ?      0.000000       2.555167  
1 1 1 -4  -25 6  o 17.500  3.8755 3074.20    1275.21   3074.20    1275.21   0.0000     0.0000    17.500  3.8755 ?       ?      0.000000       3.875502  
1 1 1 -4  -25 7  o 6.1863  2.4141 219.318    416.594   219.318    416.594   0.0000     0.0000    6.1863  2.4141 ?       ?      0.000000       2.414084  
1 1 1 -4  -25 8  o 5.1874  2.1522 58.166     353.884   278.479    507.408   -150.4934  493.806   6.8682  2.6688 5.4625  2.4066 1.405691       3.593572  
1 1 1 -4  -25 9  o 9.2945  2.7244 847.701    520.523   1087.89    725.552   592.972    747.184   10.611  3.2419 8.9024  3.2879 1.708571       4.617389  
1 1 1 -4  -25 10 o 10.668  2.6569 1142.31    545.278   1321.86    730.793   916.796    819.002   11.527  3.1797 10.183  3.4735 1.343975       4.709113  
1 1 1 -4  -25 11 o 23.469  2.2600 5367.79    1011.64   5505.54    1420.15   5225.89    1441.45   23.665  3.1885 23.025  3.3390 0.6402397      4.616862  
1 1 1 -4  -25 12 o 5.2874  2.1595 92.768     348.993   202.408    516.354   0.5627     473.524   6.6465  2.6579 5.7592  2.4454 0.8872318      3.611668  
1 1 1 -4  -25 13 o 11.102  3.2593 1208.86    744.465   1208.86    744.465   0.0000     0.0000    11.102  3.2593 ?       ?      0.000000       3.259270  
1 1 1 -4  -25 14 o 15.510  2.4533 2379.96    710.415   1888.79    1004.09   2872.29    1005.27   13.755  3.6997 16.971  3.1841 -3.215937      4.881227  
1 1 1 -4  -25 15 o 4.0920  1.8712 -231.8361  331.093   -465.5225  414.351   180.920    550.679   4.1962  1.9769 6.7508  2.7290 -2.554585      3.369768  
1 1 1 -4  -25 16 o 3.3108  1.5692 -329.8431  268.581   -101.0516  377.563   -564.2164  382.141   4.8184  2.1142 3.7713  1.8105 1.047023       2.783458  
1 1 1 -4  -25 17 o 15.985  2.8010 2539.79    833.177   2837.76    1362.84   2361.95    1052.84   16.815  4.2074 15.333  3.6149 1.482204       5.547075  
1 1 1 -4  -25 18 o 5.5510  2.3391 24.371     427.832   -522.3698  1014.09   142.755    471.883   7.4591  3.3563 6.2070  2.5200 1.252078       4.197059  
1 1 1 -4  -25 19 o 9.3910  3.1757 788.236    684.414   1392.38    1368.44   586.704    790.367   12.804  4.4841 9.0297  3.3727 3.774059       5.610889  
1 1 1 -4  -25 20 o 6.9941  2.8286 192.898    591.908   1137.19    1149.95   -147.4543  690.387   11.646  4.1080 6.5997  2.8781 5.046566       5.015882  
1 1 1 -4  -25 21 o 10.979  3.1954 1185.28    718.273   1890.21    1268.96   852.942    871.287   13.997  4.2894 10.110  3.5749 3.886643       5.583817  
1 1 1 -4  -25 22 o 12.213  3.2472 1490.83    779.011   2728.26    1342.73   862.987    956.432   16.494  4.2036 10.374  3.7369 6.120485       5.624445  
1 1 1 -4  -24 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -24 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -24 3  o 18.167  2.4439 3244.50    835.729   3244.50    835.729   0.0000     0.0000    18.167  2.4439 ?       ?      0.000000       2.443948  
1 1 1 -4  -24 4  o 29.055  2.2672 8201.08    1262.10   8201.08    1262.10   0.0000     0.0000    29.055  2.2672 ?       ?      0.000000       2.267238  
1 1 1 -4  -24 5  o 20.065  2.4723 3946.44    937.746   3946.44    937.746   0.0000     0.0000    20.065  2.4723 ?       ?      0.000000       2.472254  
1 1 1 -4  -24 6  o 13.580  3.3364 1851.98    868.613   1851.98    868.613   0.0000     0.0000    13.580  3.3364 ?       ?      0.000000       3.336403  
1 1 1 -4  -24 7  o 18.371  3.3754 3362.28    1153.40   0.0000     0.0000    3362.28    1153.40   ?       ?      18.371  3.3754 0.000000       3.375362  
1 1 1 -4  -24 8  o 24.432  2.2558 5813.18    1052.37   4541.06    1447.24   7240.54    1533.01   21.390  3.6334 27.222  2.9638 -5.832838      4.688887  
1 1 1 -4  -24 9  o 7.7310  2.5430 550.079    439.392   569.238    582.824   524.850    668.797   8.2637  2.9237 8.4024  3.1093 -0.1386662     4.267996  
1 1 1 -4  -24 10 o 10.358  2.5931 1076.86    517.491   1376.57    727.063   769.134    736.719   11.740  3.1441 9.4625  3.2917 2.277521       4.551974  
1 1 1 -4  -24 11 o 22.875  2.2270 5100.54    971.368   5057.94    1333.20   5148.74    1418.18   22.673  3.1280 22.855  3.3093 -0.1817780     4.553675  
1 1 1 -4  -24 12 o 12.554  2.5624 1577.52    600.179   976.115    810.652   2307.07    892.850   10.366  3.4557 15.176  3.1496 -4.809938      4.675682  
1 1 1 -4  -24 13 o ?       ?      -644.5367  122.302   -326.7021  174.521   -951.2620  171.443   2.3810  1.1618 ?       ?      0.000000       1.161812  
1 1 1 -4  -24 14 o 7.0265  2.4706 416.358    415.698   370.659    576.102   465.997    600.423   7.5062  2.8625 7.9426  2.9449 -0.4364519     4.106853  
1 1 1 -4  -24 15 o 11.856  2.5883 1410.54    575.974   1372.04    797.351   1452.55    832.912   11.778  3.3479 12.108  3.4150 -0.3305073     4.782327  
1 1 1 -4  -24 16 o 7.9498  2.5708 590.112    450.023   213.500    628.845   985.455    644.293   7.2347  2.9192 10.078  3.0501 -2.843655      4.221929  
1 1 1 -4  -24 17 o 35.239  2.2354 12038.77   1513.43   11036.68   2101.51   13118.44   2181.34   33.649  3.2753 36.728  3.1044 -3.078876      4.512785  
1 1 1 -4  -24 18 o 24.783  2.3818 5985.43    1125.95   6716.12    1638.72   5331.98    1549.67   26.164  3.3177 23.230  3.5683 2.933834       4.872320  
1 1 1 -4  -24 19 o 32.036  2.3149 9961.58    1422.49   10174.77   2038.14   9759.10    1986.28   32.291  3.3153 31.619  3.3014 0.6721153      4.678734  
1 1 1 -4  -24 20 o 37.719  2.3344 13790.63   1692.12   15277.97   2408.89   12341.85   2377.47   39.650  3.1723 35.579  3.5056 4.071503       4.727891  
1 1 1 -4  -24 21 o 15.068  2.8060 2263.53    786.527   2364.57    1219.82   2191.62    1029.00   15.374  4.0520 14.773  3.6325 0.6010542      5.441858  
1 1 1 -4  -24 22 o 10.115  3.0450 994.705    643.381   1196.15    1066.92   879.593    806.522   11.628  3.9646 10.027  3.4462 1.601556       5.253034  
1 1 1 -4  -24 23 o 12.055  3.0198 1458.46    701.463   1522.37    1132.69   1418.70    893.400   12.723  4.0752 12.050  3.5790 0.6734524      5.423747  
1 1 1 -4  -24 24 o 30.425  2.2662 8988.20    1321.98   11729.31   1841.23   6071.64    1899.24   34.743  2.7670 24.745  4.1191 9.998039       4.962217  
1 1 1 -4  -23 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -23 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -23 3  o 19.582  2.2769 3752.54    845.006   3752.54    845.006   0.0000     0.0000    19.582  2.2769 ?       ?      0.000000       2.276927  
1 1 1 -4  -23 4  o 30.069  2.2960 8781.39    1323.18   8781.39    1323.18   0.0000     0.0000    30.069  2.2960 ?       ?      0.000000       2.295974  
1 1 1 -4  -23 5  o 33.876  2.2591 11130.60   1469.51   11130.60   1469.51   0.0000     0.0000    33.876  2.2591 ?       ?      0.000000       2.259105  
1 1 1 -4  -23 6  o 8.2551  2.8375 596.138    546.792   596.138    546.792   0.0000     0.0000    8.2551  2.8375 ?       ?      0.000000       2.837533  
1 1 1 -4  -23 7  o 16.747  2.3599 2761.71    742.121   2116.26    1023.69   3476.66    1077.40   14.523  3.6537 18.729  3.0862 -4.206277      4.782681  
1 1 1 -4  -23 8  o 31.178  2.2473 9434.82    1344.05   9244.91    1851.06   9646.61    1954.74   30.781  3.1587 31.438  3.2672 -0.6574306     4.544476  
1 1 1 -4  -23 9  o 13.505  2.4520 1815.95    615.956   1775.15    833.277   1865.11    914.575   13.296  3.2686 13.637  3.4660 -0.3412886     4.764138  
1 1 1 -4  -23 10 o 39.609  2.2716 15198.88   1730.33   14639.17   2403.45   15801.15   2493.14   38.802  3.2369 40.323  3.2285 -1.521519      4.571701  
1 1 1 -4  -23 11 o 18.681  2.3097 3421.34    815.562   3634.88    1154.16   3208.39    1152.60   19.139  3.2380 17.926  3.4547 1.213085       4.734992  
1 1 1 -4  -23 12 f 33.580  2.2289 10936.29   1437.28   11235.95   1988.21   10608.27   2080.16   33.974  3.0632 32.980  3.3108 0.9944496      4.510455  
1 1 1 -4  -23 13 o 27.550  2.2075 7375.87    1164.68   6468.38    1609.96   8372.23    1686.95   25.668  3.3260 29.290  3.0259 -3.621922      4.496437  
1 1 1 -4  -23 14 o 20.038  2.2635 3926.40    860.580   3754.84    1189.41   4114.87    1246.69   19.453  3.2828 20.387  3.2776 -0.9338436     4.638853  
1 1 1 -4  -23 15 f 12.968  2.5222 1679.77    608.888   1484.18    844.383   1891.65    878.847   12.234  3.4342 13.724  3.3465 -1.490224      4.795105  
1 1 1 -4  -23 16 o 3.5047  1.6344 -261.5370  271.248   -342.3106  386.620   -183.2363  380.655   4.2522  1.9722 4.6048  2.0654 -0.3525786     2.855787  
1 1 1 -4  -23 17 o 27.096  1.7205 7117.93    895.674   6581.00    1054.62   8507.40    1696.55   26.020  2.1170 29.529  3.0174 -3.508251      3.685979  
1 1 1 -4  -23 18 o 19.187  2.2927 3605.68    832.764   2712.33    1158.97   4559.21    1197.38   16.433  3.7367 21.528  2.9582 -5.094322      4.765889  
1 1 1 -4  -23 19 o 47.726  2.3598 22047.74   2168.23   21477.45   3026.58   22649.01   3107.70   47.043  3.3534 48.315  3.3514 -1.272499      4.741032  
1 1 1 -4  -23 20 o 41.429  1.9012 16607.92   1517.07   16977.32   1861.81   15878.06   2617.04   41.867  2.3117 40.409  3.3846 1.457924       4.098671  
1 1 1 -4  -23 21 o 12.000  2.6637 1445.57    601.196   766.668    818.124   2242.54    886.416   9.6859  3.4601 14.957  3.1675 -5.271069      4.690976  
1 1 1 -4  -23 22 o 11.267  2.7879 1274.51    603.274   785.285    860.900   1746.53    845.623   9.8687  3.5465 13.193  3.3216 -3.324611      4.859101  
1 1 1 -4  -23 23 o 7.8606  2.7142 536.932    500.486   367.418    723.181   692.749    693.350   8.1109  3.1761 9.0685  3.1906 -0.9575796     4.501944  
1 1 1 -4  -23 24 o 9.7149  3.3933 805.254    783.352   805.254    783.352   0.0000     0.0000    9.7149  3.3933 ?       ?      0.000000       3.393314  
1 1 1 -4  -23 25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -23 26 o 20.554  2.7672 4153.04    1070.54   3896.48    1471.63   4441.42    1560.20   19.732  3.9989 21.102  3.9743 -1.369467      5.637908  
1 1 1 -4  -22 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -22 2  o 4.7498  1.9945 25.282     309.370   25.282     309.370   0.0000     0.0000    4.7498  1.9945 ?       ?      0.000000       1.994499  
1 1 1 -4  -22 3  o 18.272  2.3393 3276.60    806.574   3276.60    806.574   0.0000     0.0000    18.272  2.3393 ?       ?      0.000000       2.339336  
1 1 1 -4  -22 4  o 13.282  2.5160 1760.14    621.760   1760.14    621.760   0.0000     0.0000    13.282  2.5160 ?       ?      0.000000       2.515996  
1 1 1 -4  -22 5  o 13.983  2.4664 1944.07    641.695   1944.07    641.695   0.0000     0.0000    13.983  2.4664 ?       ?      0.000000       2.466440  
1 1 1 -4  -22 6  f 32.013  3.1087 9989.32    1897.79   9989.32    1897.79   0.0000     0.0000    32.013  3.1087 ?       ?      0.000000       3.108743  
1 1 1 -4  -22 7  o 9.9429  2.7152 984.938    535.935   487.789    825.257   1347.52    704.776   8.8586  3.4139 11.611  3.0892 -2.752828      4.604132  
1 1 1 -4  -22 8  o 25.997  2.2262 6573.67    1106.91   6062.00    1524.80   7143.72    1609.43   24.844  3.2564 27.017  3.1432 -2.173687      4.525930  
1 1 1 -4  -22 9  o 42.294  2.2994 17323.60   1871.08   18184.39   2587.89   16380.74   2708.44   43.284  3.1168 41.043  3.4489 2.240929       4.648592  
1 1 1 -4  -22 10 o 12.091  2.4581 1463.16    554.398   1429.68    774.313   1498.38    794.136   11.977  3.2608 12.250  3.2882 -0.2734318     4.630876  
1 1 1 -4  -22 11 o 28.243  2.2061 7749.16    1193.73   7452.56    1649.79   8075.08    1729.41   27.602  3.1514 28.744  3.1679 -1.142284      4.468404  
1 1 1 -4  -22 12 o 48.722  2.3635 22975.76   2217.28   21963.45   3072.23   24076.25   3203.28   47.574  3.3657 49.821  3.3487 -2.247746      4.747799  
1 1 1 -4  -22 13 o 2.4007  1.1844 -437.7574  197.688   -510.7734  270.740   -354.3691  289.331   2.9585  1.4444 3.4385  1.6295 -0.4799938     2.177457  
1 1 1 -4  -22 14 o 6.4068  2.3696 305.691    388.334   376.129    544.632   232.847    553.857   7.3917  2.7915 6.9353  2.7596 0.4564314      3.925245  
1 1 1 -4  -22 15 o 15.558  2.3975 2391.98    697.233   2444.67    970.536   2335.79    1002.30   15.615  3.3206 15.250  3.4803 0.3655891      4.810328  
1 1 1 -4  -22 16 o 30.375  2.2133 8956.42    1289.41   8559.81    1794.09   9380.14    1854.41   29.602  3.1885 31.009  3.1398 -1.406689      4.474916  
1 1 1 -4  -22 17 o 21.953  1.7154 4681.97    721.498   4373.43    1292.21   4821.73    869.683   21.030  3.2894 22.252  2.0467 -1.221836      3.874144  
1 1 1 -4  -22 18 o 16.926  2.3651 2820.23    752.037   2417.25    1048.80   3246.69    1078.92   15.512  3.5744 18.067  3.2099 -2.554482      4.804136  
1 1 1 -4  -22 19 o 13.658  2.6279 1862.47    667.996   2032.87    954.479   1698.89    935.194   14.228  3.4985 13.066  3.5942 1.162576       5.015792  
1 1 1 -4  -22 20 f 8.8932  2.7909 753.656    533.606   988.460    768.681   535.266    741.328   10.319  3.3616 8.6973  3.2628 1.622082       4.684663  
1 1 1 -4  -22 21 o 7.8816  2.7323 536.521    507.408   867.835    734.384   233.882    701.885   9.8071  3.2895 7.6308  3.0823 2.176363       4.507904  
1 1 1 -4  -22 22 o 9.4874  3.4226 719.217    802.689   719.217    802.689   0.0000     0.0000    9.4874  3.4226 ?       ?      0.000000       3.422608  
1 1 1 -4  -22 23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -22 24 o 8.5515  3.0656 592.986    642.806   482.037    760.168   871.408    1204.21   8.6008  3.2862 11.090  4.1588 -2.488794      5.300437  
1 1 1 -4  -22 25 o 13.729  3.7090 1880.45    1006.42   1609.81    1486.45   2109.54    1367.56   13.584  4.6781 14.733  4.4404 -1.149180      6.449930  
1 1 1 -4  -22 26 o 13.262  3.6267 1751.87    955.412   1895.38    1342.55   1604.63    1359.93   14.104  4.4270 13.339  4.4764 0.7648020      6.295739  
1 1 1 -4  -22 27 o 20.363  2.9554 4087.69    1128.31   4476.02    1557.54   3658.86    1636.73   21.189  3.9516 19.084  4.5125 2.105198       5.998161  
1 1 1 -4  -21 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -21 2  o 54.027  2.4695 28244.05   2569.83   28244.05   2569.83   0.0000     0.0000    54.027  2.4695 ?       ?      0.000000       2.469530  
1 1 1 -4  -21 3  o 21.371  2.2649 4459.53    920.547   4459.53    920.547   0.0000     0.0000    21.371  2.2649 ?       ?      0.000000       2.264909  
1 1 1 -4  -21 4  o 27.324  2.2339 7257.23    1168.51   7257.23    1168.51   0.0000     0.0000    27.324  2.2339 ?       ?      0.000000       2.233924  
1 1 1 -4  -21 5  o 11.495  3.7062 1236.54    935.734   1236.54    935.734   0.0000     0.0000    11.495  3.7062 ?       ?      0.000000       3.706171  
1 1 1 -4  -21 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -21 7  o 16.983  2.3013 2835.91    735.365   2418.27    997.334   3333.45    1088.57   15.522  3.4195 18.315  3.1938 -2.792484      4.679002  
1 1 1 -4  -21 8  o 73.264  2.7201 51901.27   3841.88   53135.47   5352.69   50589.87   5517.52   74.086  3.7534 72.273  3.9683 1.812576       5.462186  
1 1 1 -4  -21 9  o 6.6987  2.3997 364.454    393.789   657.583    594.112   134.765    525.907   8.6438  2.9582 6.4746  2.6484 2.169134       3.970507  
1 1 1 -4  -21 10 o 36.253  3.1224 12785.17   2164.80   12785.17   2164.80   0.0000     0.0000    36.253  3.1224 ?       ?      0.000000       3.122395  
1 1 1 -4  -21 11 f 8.3720  2.5407 679.227    446.644   858.822    615.398   479.323    649.262   9.5079  2.9990 8.1751  3.0562 1.332781       4.281872  
1 1 1 -4  -21 12 o 34.702  2.2289 11676.30   1485.85   11793.52   2060.54   11549.32   2144.60   34.810  3.0974 34.430  3.2644 0.3805923      4.500002  
1 1 1 -4  -21 13 o 29.167  2.2022 8261.52    1231.31   7860.88    1709.31   8693.66    1775.25   28.355  3.1760 29.842  3.1267 -1.487236      4.456820  
1 1 1 -4  -21 14 f 29.571  1.6745 8470.53    952.343   8269.62    1118.65   8999.60    1815.29   29.196  1.9960 30.367  3.1406 -1.170500      3.721231  
1 1 1 -4  -21 15 o 53.980  2.4435 28194.31   2540.65   29001.18   3579.83   27375.43   3606.37   54.698  3.4058 53.128  3.5351 1.569790       4.908812  
1 1 1 -4  -21 16 o 10.430  3.0081 1072.20    639.174   2020.84    1053.56   519.697    804.045   14.218  3.7744 8.8747  3.3824 5.343138       5.068233  
1 1 1 -4  -21 17 o 31.880  2.3046 9864.98    1409.28   10357.80   2027.01   9403.88    1960.70   32.589  3.2647 31.030  3.3237 1.558960       4.658849  
1 1 1 -4  -21 18 o 31.609  2.3079 9699.24    1399.13   9847.00    2016.10   9561.97    1943.25   31.759  3.3369 31.299  3.2628 0.4603519      4.666975  
1 1 1 -4  -21 19 o 28.772  1.7598 8023.54    973.158   7327.18    1151.21   9767.05    1821.59   27.460  2.1890 31.661  3.0156 -4.201195      3.726303  
1 1 1 -4  -21 20 o 30.457  3.1887 9055.56    1847.82   9055.56    1847.82   0.0000     0.0000    30.457  3.1887 ?       ?      0.000000       3.188720  
1 1 1 -4  -21 21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -21 22 o 49.276  2.4438 23503.78   2318.33   16310.81   3166.76   31810.99   3403.21   40.898  4.0631 57.314  3.0861 -16.41561      5.102190  
1 1 1 -4  -21 23 o 28.966  2.5853 8166.36    1431.03   7582.25    2002.73   8775.68    2045.49   27.759  3.8385 29.930  3.6118 -2.170732      5.270579  
1 1 1 -4  -21 24 o 48.760  2.4958 23017.97   2342.39   21166.96   3274.11   24958.74   3352.57   46.676  3.6615 50.724  3.4428 -4.047600      5.025872  
1 1 1 -4  -21 25 o 11.403  3.7904 1184.59    975.454   1118.60    1481.42   1235.10    1296.09   12.405  4.6206 12.244  4.3571 0.1612883      6.350945  
1 1 1 -4  -21 26 o 25.596  2.7110 6397.37    1319.77   5739.16    1845.08   7086.97    1888.54   24.041  4.1224 26.832  3.7465 -2.791304      5.570470  
1 1 1 -4  -21 27 o 28.705  2.6156 8022.28    1434.03   8151.49    2003.63   7886.58    2053.32   28.821  3.6840 28.319  3.8545 0.5020771      5.331844  
1 1 1 -4  -21 28 o 7.8304  3.3400 -29.6126   890.392   110.793    1125.40   -264.5830  1455.87   9.0974  3.8110 9.6572  4.1959 -0.5598221     5.668296  
1 1 1 -4  -20 1  o 24.238  2.2330 5720.68    1033.48   5720.68    1033.48   0.0000     0.0000    24.238  2.2330 ?       ?      0.000000       2.233011  
1 1 1 -4  -20 2  o 28.153  2.2088 7700.56    1191.29   7700.56    1191.29   0.0000     0.0000    28.153  2.2088 ?       ?      0.000000       2.208760  
1 1 1 -4  -20 3  o 36.920  2.2543 13211.27   1599.65   13211.27   1599.65   0.0000     0.0000    36.920  2.2543 ?       ?      0.000000       2.254264  
1 1 1 -4  -20 4  o 7.2653  2.4092 482.060    394.129   482.060    394.129   0.0000     0.0000    7.2653  2.4092 ?       ?      0.000000       2.409204  
1 1 1 -4  -20 5  o 28.891  2.2094 8107.15    1223.37   6661.29    1672.80   9769.60    1793.73   26.044  3.4076 31.669  2.9674 -5.625828      4.518528  
1 1 1 -4  -20 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -20 7  o 8.5137  2.4355 715.915    420.659   499.203    581.572   953.698    609.190   7.9934  2.9091 9.8924  2.9596 -1.898973      4.149954  
1 1 1 -4  -20 8  o 48.890  2.3579 23133.57   2219.72   22245.76   3082.86   24089.33   3198.66   47.881  3.3552 49.835  3.3429 -1.954716      4.736280  
1 1 1 -4  -20 9  o 47.709  3.2699 22081.80   2994.53   22081.80   2994.53   0.0000     0.0000    47.709  3.2699 ?       ?      0.000000       3.269889  
1 1 1 -4  -20 10 o 14.802  2.7121 2182.44    746.694   3660.03    1123.08   1011.81    999.639   19.221  3.1334 10.927  3.8321 8.293650       4.950027  
1 1 1 -4  -20 11 o 58.419  2.5274 33016.23   2844.63   43689.64   3990.53   21989.11   4056.11   67.194  3.0834 47.510  4.4734 19.68408       5.433067  
1 1 1 -4  -20 12 o 61.718  2.5966 36846.07   3088.02   48740.99   4356.73   24837.11   4377.57   70.976  3.1866 50.513  4.5357 20.46232       5.543169  
1 1 1 -4  -20 13 o 46.584  2.4406 21011.98   2187.97   30438.72   3125.19   11949.55   3064.21   56.071  2.8959 34.868  4.6676 21.20230       5.493007  
1 1 1 -4  -20 14 o 35.614  2.4025 12302.78   1642.72   17976.90   2397.21   7279.37    2255.57   43.050  2.9003 27.101  4.4651 15.94957       5.324350  
1 1 1 -4  -20 15 o 64.852  2.6508 40678.67   3312.88   58670.65   4690.92   22775.54   4679.33   77.886  3.1250 48.298  5.0933 29.58790       5.975590  
1 1 1 -4  -20 16 o 44.776  2.4436 19416.99   2105.05   29008.93   3025.77   10419.55   2930.50   54.735  2.8725 32.498  4.8148 22.23770       5.606580  
1 1 1 -4  -20 17 o 22.307  2.1057 4847.69    896.411   9653.83    1857.02   3387.56    1023.56   31.467  3.0959 18.499  2.9652 12.96838       4.286841  
1 1 1 -4  -20 18 o 15.328  4.5104 2302.64    1424.29   2302.64    1424.29   0.0000     0.0000    15.328  4.5104 ?       ?      0.000000       4.510354  
1 1 1 -4  -20 19 o 48.663  3.4026 22978.47   3177.63   0.0000     0.0000    22978.47   3177.63   ?       ?      48.663  3.4026 0.000000       3.402647  
1 1 1 -4  -20 20 o 49.162  2.1973 23384.79   2080.89   28093.90   2749.81   17074.50   3183.16   53.874  2.6511 41.861  3.9855 12.01271       4.786695  
1 1 1 -4  -20 21 o 39.023  2.4687 14763.32   1850.92   15503.50   2592.16   13993.34   2643.80   39.926  3.3940 37.892  3.6583 2.033730       4.990237  
1 1 1 -4  -20 22 o 68.592  2.6985 45501.18   3567.66   44728.03   5000.97   46302.45   5091.10   67.952  3.8263 69.141  3.8277 -1.189255      5.412231  
1 1 1 -4  -20 23 o 58.070  2.3285 32613.76   2605.98   29930.15   3992.47   34605.82   3439.81   55.548  3.7436 59.791  2.9885 -4.242329      4.790123  
1 1 1 -4  -20 24 o 33.099  2.2603 10628.27   1436.17   10001.37   2232.18   11071.08   1876.03   31.972  3.6824 33.736  2.9079 -1.763592      4.692087  
1 1 1 -4  -20 25 o 52.183  2.2582 26343.16   2270.38   24863.70   3524.27   27392.74   2968.42   50.614  3.6296 53.183  2.9012 -2.569153      4.646610  
1 1 1 -4  -20 26 o 17.052  3.3523 2905.94    1064.58   3416.47    1495.36   2381.26    1515.93   18.441  4.2813 15.627  4.6672 2.814760       6.333388  
1 1 1 -4  -20 27 o 37.407  2.4993 13572.19   1795.18   13370.26   2508.59   13784.14   2570.08   37.041  3.5502 37.612  3.5814 -0.5711632     5.042884  
1 1 1 -4  -20 28 o 13.502  3.7545 1811.18    1014.41   1254.92    1495.02   2285.77    1380.93   12.750  4.6606 15.243  4.4289 -2.492836      6.429342  
1 1 1 -4  -20 29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -19 1  o 47.585  2.3614 21918.76   2163.32   21918.76   2163.32   0.0000     0.0000    47.585  2.3614 ?       ?      0.000000       2.361431  
1 1 1 -4  -19 2  o 27.195  2.1885 7187.41    1139.67   7187.41    1139.67   0.0000     0.0000    27.195  2.1885 ?       ?      0.000000       2.188496  
1 1 1 -4  -19 3  o 61.702  2.5284 36823.30   3006.44   36823.30   3006.44   0.0000     0.0000    61.702  2.5284 ?       ?      0.000000       2.528405  
1 1 1 -4  -19 4  f 15.672  2.3347 2423.65    685.063   2423.65    685.063   0.0000     0.0000    15.672  2.3347 ?       ?      0.000000       2.334679  
1 1 1 -4  -19 5  o 43.578  2.3273 18389.57   1951.52   17524.73   2692.38   19346.91   2832.70   42.473  3.3085 44.639  3.3094 -2.166210      4.679603  
1 1 1 -4  -19 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -19 7  o 25.396  2.2502 6276.53    1092.18   6096.49    1558.51   6450.28    1531.02   24.907  3.3229 25.652  3.1570 -0.7455254     4.583492  
1 1 1 -4  -19 8  f 96.177  3.1839 89416.48   5905.63   120430.30  8292.11   57493.02   8412.84   111.612 3.8528 76.952  5.7015 34.65978       6.881235  
1 1 1 -4  -19 9  o 41.007  2.3933 16292.74   1887.06   23538.68   2685.75   9227.87    2651.98   49.292  2.8333 30.568  4.6378 18.72378       5.434746  
1 1 1 -4  -19 10 o 23.639  2.4835 5455.27    1116.86   8078.13    1675.67   3358.68    1498.16   28.761  3.0640 18.284  4.3131 10.47702       5.290646  
1 1 1 -4  -19 11 o 59.005  2.5668 33682.03   2917.89   48239.81   4118.63   19012.08   4134.47   70.616  3.0271 44.097  4.9397 26.51934       5.793463  
1 1 1 -4  -19 12 o 41.780  2.4127 16911.69   1938.45   25437.23   2779.72   8840.77    2704.59   51.248  2.8195 29.875  4.8541 21.37283       5.613571  
1 1 1 -4  -19 13 o 47.196  2.4420 21566.07   2218.24   30263.02   3171.02   13231.87   3104.18   55.905  2.9475 36.748  4.4656 19.15770       5.350670  
1 1 1 -4  -19 14 o 34.984  2.3928 11873.03   1606.85   15813.61   2354.49   8437.60    2198.40   40.354  3.0437 29.291  3.9900 11.06293       5.018376  
1 1 1 -4  -19 15 f 46.364  2.4396 20814.58   2176.72   28480.00   3120.89   13553.36   3037.49   54.226  2.9917 37.217  4.3055 17.00964       5.242882  
1 1 1 -4  -19 16 o 17.365  4.4130 3024.47    1482.81   3024.47    1482.81   0.0000     0.0000    17.365  4.4130 ?       ?      0.000000       4.413047  
1 1 1 -4  -19 17 o 48.774  3.4007 23082.94   3183.18   0.0000     0.0000    23082.94   3183.18   ?       ?      48.774  3.4007 0.000000       3.400699  
1 1 1 -4  -19 18 o 59.019  2.3219 33686.18   2641.28   40089.50   3505.55   25277.34   4017.18   64.372  2.8268 50.999  4.1137 13.37350       4.991300  
1 1 1 -4  -19 19 f 53.364  2.4309 27554.73   2498.63   27654.99   3494.62   27449.88   3573.91   53.408  3.4059 53.203  3.4978 0.2052040      4.882102  
1 1 1 -4  -19 20 o 44.342  2.3456 19038.99   2001.44   20912.18   2804.08   17093.60   2857.61   46.431  3.1458 41.923  3.5633 4.507561       4.753191  
1 1 1 -4  -19 21 o 12.230  2.9337 1502.50    683.986   2243.08    990.311   826.951    945.826   14.942  3.4945 10.238  3.7123 4.704165       5.098297  
1 1 1 -4  -19 22 o 81.866  2.9079 64796.61   4590.01   72529.81   6442.82   56826.38   6540.81   86.582  3.8629 76.585  4.4414 9.996384       5.886285  
1 1 1 -4  -19 23 f 46.628  2.4864 21053.28   2230.86   20534.68   3125.93   21591.56   3184.73   45.979  3.5478 47.156  3.5226 -1.177135      4.999557  
1 1 1 -4  -19 24 o 45.425  2.4878 19984.52   2174.14   22148.25   3047.96   17743.18   3102.15   47.777  3.3241 42.697  3.8018 5.079891       5.050113  
1 1 1 -4  -19 25 o 10.367  3.6172 918.648    889.996   999.963    1258.92   837.404    1258.37   11.558  4.2680 11.160  4.2366 0.3980703      6.013690  
1 1 1 -4  -19 26 o 37.777  2.2287 13827.80   1618.70   13699.94   2075.23   14026.47   2586.76   37.556  2.8833 37.945  3.5720 -0.3890076     4.590453  
1 1 1 -4  -19 27 o 34.439  2.2519 11501.44   1489.52   11076.09   2322.99   11798.43   1941.08   33.673  3.6294 34.834  2.9121 -1.160435      4.653258  
1 1 1 -4  -19 28 o 25.063  2.7479 6138.54    1308.26   6432.57    1827.90   5829.73    1873.26   25.528  3.8253 24.230  4.1526 1.297983       5.645983  
1 1 1 -4  -19 29 o 26.340  2.5272 6760.91    1269.79   6988.06    1682.72   6460.50    1935.13   26.694  3.3368 25.552  4.0570 1.142052       5.252917  
1 1 1 -4  -18 1  o 34.019  2.2131 11222.13   1446.04   11222.13   1446.04   0.0000     0.0000    34.019  2.2131 ?       ?      0.000000       2.213064  
1 1 1 -4  -18 2  o 89.526  2.9918 77478.37   5165.33   77478.37   5165.33   0.0000     0.0000    89.526  2.9918 ?       ?      0.000000       2.991787  
1 1 1 -4  -18 3  o 34.768  2.2284 11720.17   1488.33   11720.17   1488.33   0.0000     0.0000    34.768  2.2284 ?       ?      0.000000       2.228367  
1 1 1 -4  -18 4  o 75.162  2.7599 54624.06   3999.37   54379.67   5558.14   54886.45   5759.13   74.945  3.8531 75.288  3.9750 -0.3429947     5.536026  
1 1 1 -4  -18 5  o 90.579  3.0293 79311.45   5291.53   78975.19   7368.99   79669.41   7603.22   90.338  4.2357 90.729  4.3520 -0.3915558     6.072949  
1 1 1 -4  -18 6  o 64.804  3.7295 40685.71   4647.74   0.0000     0.0000    40685.71   4647.74   ?       ?      64.804  3.7295 0.000000       3.729468  
1 1 1 -4  -18 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -18 8  o 115.840 3.5902 129698.90  8021.99   174617.20  11278.09  83701.60   11412.74  134.405 4.3507 92.883  6.4016 41.52187       7.740086  
1 1 1 -4  -18 9  o 53.557  2.4834 27756.15   2561.55   35215.75   3604.05   20141.21   3641.39   60.311  3.1048 45.478  4.1932 14.83229       5.217545  
1 1 1 -4  -18 10 o 19.599  2.6763 3778.08    986.547   6283.41    1532.32   2004.38    1289.31   25.307  3.2072 14.351  4.3084 10.95647       5.371103  
1 1 1 -4  -18 11 o 42.640  2.3587 17610.10   1934.77   24056.81   2733.90   11141.95   2738.45   49.832  2.8527 33.695  4.3066 16.13688       5.165761  
1 1 1 -4  -18 12 o 46.520  2.3818 20951.16   2132.69   26054.76   3013.56   15830.44   3018.61   51.857  3.0222 40.299  3.9285 11.55814       4.956520  
1 1 1 -4  -18 13 o 52.819  2.4525 26996.66   2494.87   34241.31   3519.17   19676.48   3537.46   59.470  3.0746 44.953  4.1206 14.51688       5.141251  
1 1 1 -4  -18 14 o 40.695  3.3174 16097.25   2584.57   16097.25   2584.57   0.0000     0.0000    40.695  3.3174 ?       ?      0.000000       3.317428  
1 1 1 -4  -18 15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -18 16 o 80.938  2.8010 63331.80   4371.62   79948.63   6036.80   45009.32   6339.06   90.927  3.4440 68.101  4.8517 22.82655       5.949856  
1 1 1 -4  -18 17 o 20.770  2.4004 4221.27    945.138   3849.50    1331.36   4598.97    1341.95   19.653  3.6419 21.572  3.3281 -1.919140      4.933528  
1 1 1 -4  -18 18 o 31.796  2.2909 9812.87    1397.28   12275.22   1959.37   7264.88    1993.15   35.538  2.8796 27.151  3.9142 8.387526       4.859320  
1 1 1 -4  -18 19 o 47.932  2.0017 22223.70   1848.82   23642.66   2308.12   19683.39   3088.29   49.423  2.4257 45.007  3.5827 4.415806       4.326590  
1 1 1 -4  -18 20 o 32.601  2.2802 10312.69   1426.54   9651.43    2000.03   10997.47   2035.29   31.438  3.3456 33.598  3.1744 -2.160570      4.611893  
1 1 1 -4  -18 21 o 33.467  1.5991 10840.17   1030.54   12048.62   1491.06   9734.99    1425.93   35.255  2.2010 31.665  2.3485 3.590488       3.218664  
1 1 1 -4  -18 22 o 69.471  2.6496 46669.58   3548.25   70188.62   5370.43   28449.16   4726.92   85.195  3.2702 54.087  4.5681 31.10812       5.617953  
1 1 1 -4  -18 23 o 46.450  2.2417 20882.31   2004.94   24454.20   3169.86   18500.49   2588.49   50.217  3.2867 43.662  3.0898 6.554417       4.510960  
1 1 1 -4  -18 24 o 48.719  2.1932 22965.68   2058.26   22932.63   3170.62   22989.76   2705.93   48.615  3.3985 48.708  2.8896 -0.9367752E-01 4.460912  
1 1 1 -4  -18 25 o 11.943  3.6880 1371.09    935.888   1692.16    1330.83   1056.95    1316.38   13.526  4.4243 11.846  4.3661 1.679414       6.215903  
1 1 1 -4  -18 26 o 38.913  2.4871 14681.04   1859.24   13562.96   2599.00   15852.93   2660.82   37.299  3.6549 40.372  3.4457 -3.072430      5.023065  
1 1 1 -4  -18 27 o 25.685  2.5582 6433.39    1252.10   6739.48    1669.13   6039.48    1893.50   26.202  3.3770 24.678  4.1182 1.524862       5.325704  
1 1 1 -4  -18 28 o 31.148  2.5725 9432.27    1533.65   9848.27    2144.29   8996.59    2194.41   31.737  3.5598 30.282  3.8385 1.455128       5.235102  
1 1 1 -4  -18 29 o 22.299  2.8866 4881.57    1213.94   4908.25    1692.93   4853.32    1741.64   22.193  4.1009 22.047  4.2445 0.1457615      5.901958  
1 1 1 -4  -18 30 o 15.399  4.5500 2320.84    1446.96   0.0000     0.0000    2320.84    1446.96   ?       ?      15.399  4.5500 0.000000       4.550043  
1 1 1 -4  -17 1  o 86.078  2.9449 71629.47   4888.31   71629.47   4888.31   0.0000     0.0000    86.078  2.9449 ?       ?      0.000000       2.944943  
1 1 1 -4  -17 2  o 57.115  2.4653 31557.60   2712.88   31557.60   2712.88   0.0000     0.0000    57.115  2.4653 ?       ?      0.000000       2.465341  
1 1 1 -4  -17 3  o 63.031  2.5529 38425.31   3101.07   38425.31   3101.07   0.0000     0.0000    63.031  2.5529 ?       ?      0.000000       2.552871  
1 1 1 -4  -17 4  o 82.291  2.8833 65469.16   4575.08   66906.06   6356.57   63924.77   6590.02   83.145  3.9702 81.255  4.2140 1.890160       5.789642  
1 1 1 -4  -17 5  o 25.378  2.2436 6267.58    1088.30   6298.08    1513.09   6234.89    1566.46   25.343  3.1600 25.196  3.2984 0.1469173      4.567839  
1 1 1 -4  -17 6  o 61.994  2.5761 37175.03   3077.49   43867.50   4312.32   30228.97   4393.26   67.320  3.3273 55.801  4.1055 11.51896       5.284511  
1 1 1 -4  -17 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -17 8  o 7.2557  2.5550 442.764    444.695   681.740    600.123   151.752    662.245   8.7564  2.9736 7.2150  2.9639 1.541385       4.198443  
1 1 1 -4  -17 9  o 65.561  2.5786 41568.01   3258.43   41398.22   4536.77   41748.91   4682.94   65.378  3.6072 65.649  3.7088 -0.2715225     5.173674  
1 1 1 -4  -17 10 o 92.585  3.0540 82862.10   5453.17   90717.77   7632.18   74669.23   7794.27   96.841  4.0901 87.816  4.6121 9.025177       6.164468  
1 1 1 -4  -17 11 o 41.354  2.2889 16564.00   1820.89   18305.21   2526.86   14683.11   2626.27   43.434  3.0315 38.834  3.5408 4.600296       4.661201  
1 1 1 -4  -17 12 o 32.762  3.1319 10458.96   1957.47   10458.96   1957.47   0.0000     0.0000    32.762  3.1319 ?       ?      0.000000       3.131917  
1 1 1 -4  -17 13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -17 14 o 68.375  2.4531 45201.02   3233.99   44523.03   4261.99   46121.20   4965.24   67.825  3.2634 69.010  3.7396 -1.185188      4.963275  
1 1 1 -4  -17 15 o 52.579  2.4146 26750.65   2445.24   27598.38   3409.72   25853.04   3508.59   53.358  3.3255 51.622  3.5408 1.735840       4.857588  
1 1 1 -4  -17 16 o 32.678  1.7898 10342.28   1125.22   9599.41    1960.26   10707.34   1374.15   31.358  3.2856 33.230  2.1529 -1.871845      3.928139  
1 1 1 -4  -17 17 o 76.772  2.6565 56980.12   3932.61   56836.51   5310.34   57154.52   5852.16   76.637  3.5981 76.833  3.9573 -0.1969147     5.348519  
1 1 1 -4  -17 18 o 102.047 3.2244 100655.20  6346.50   98173.40   8908.34   103213.10  9043.80   100.727 4.5916 103.287 4.5450 -2.560341      6.460672  
1 1 1 -4  -17 19 o 47.935  2.0336 22227.45   1878.26   22443.12   2349.36   21845.43   3126.79   48.144  2.5358 47.440  3.4362 0.7038383      4.270570  
1 1 1 -4  -17 20 o 33.844  2.2816 11110.23   1482.53   10021.42   2076.03   12243.32   2117.82   32.035  3.4079 35.471  3.1235 -3.436169      4.622807  
1 1 1 -4  -17 21 o 62.324  2.3119 37558.89   2777.84   40349.09   3613.62   33528.37   4343.16   64.577  2.9050 58.800  3.8458 5.776730       4.819674  
1 1 1 -4  -17 22 o 47.397  2.3775 21746.50   2169.29   22865.67   3037.46   20581.39   3099.17   48.553  3.2583 46.034  3.5126 2.519234       4.791106  
1 1 1 -4  -17 23 o 22.611  2.8681 5015.87    1224.24   5253.79    1728.56   4776.41    1734.14   22.988  4.0410 21.866  4.2598 1.122322       5.871569  
1 1 1 -4  -17 24 o 34.492  2.2680 11537.18   1502.36   11371.66   1942.18   11783.79   2370.61   34.188  2.9711 34.749  3.5839 -0.5608749     4.655248  
1 1 1 -4  -17 25 o 29.907  2.5986 8702.05    1486.03   9226.18    2091.25   8167.45    2112.02   30.701  3.5951 28.822  3.8939 1.878880       5.299747  
1 1 1 -4  -17 26 o 32.622  2.3157 10327.73   1449.39   12953.25   2276.37   8537.63    1879.63   36.480  3.2657 29.545  3.3535 6.934731       4.680845  
1 1 1 -4  -17 27 o 58.713  2.5877 33351.19   2926.88   31811.85   4093.76   34960.88   4186.26   57.277  3.7211 60.062  3.6260 -2.785244      5.195581  
1 1 1 -4  -17 28 o 22.458  2.7985 4945.83    1187.50   5120.00    1618.41   4742.69    1747.79   22.717  3.8247 21.781  4.3077 0.9354649      5.760628  
1 1 1 -4  -17 29 o 29.992  2.1793 8731.96    1253.65   8334.12    1763.71   9138.23    1782.30   29.206  3.1782 30.611  3.0557 -1.404903      4.408848  
1 1 1 -4  -17 30 o 38.391  2.4941 14292.03   1839.12   14531.31   2560.48   14037.02   2643.33   38.638  3.4683 37.952  3.6515 0.6853981      5.036157  
1 1 1 -4  -17 31 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -16 1  o 30.215  2.1932 8862.05    1271.05   8862.05    1271.05   0.0000     0.0000    30.215  2.1932 ?       ?      0.000000       2.193167  
1 1 1 -4  -16 2  o 87.013  2.9570 73193.57   4961.81   73193.57   4961.81   0.0000     0.0000    87.013  2.9570 ?       ?      0.000000       2.957033  
1 1 1 -4  -16 3  o 72.344  2.6934 50607.05   3756.50   50607.05   3756.50   0.0000     0.0000    72.344  2.6934 ?       ?      0.000000       2.693444  
1 1 1 -4  -16 4  o 110.633 3.4101 118299.60  7277.21   117654.50  10155.65  118980.40  10432.99  110.280 4.7798 110.896 4.8835 -0.6162872     6.833387  
1 1 1 -4  -16 5  o 116.036 3.5202 130132.10  7879.39   134705.59  11022.82  125353.40  11267.50  118.012 4.8469 113.822 5.1392 4.190292       7.064225  
1 1 1 -4  -16 6  o 35.207  2.2479 12017.78   1520.42   14042.99   2115.00   9851.89    2187.23   38.025  2.9021 31.734  3.6344 6.290499       4.650869  
1 1 1 -4  -16 7  o 82.294  4.1078 65556.98   6507.73   0.0000     0.0000    65556.98   6507.73   ?       ?      82.294  4.1078 0.000000       4.107769  
1 1 1 -4  -16 8  o 119.006 5.0019 136994.00  11469.98  136994.00  11469.98  0.0000     0.0000    119.006 5.0019 ?       ?      0.000000       5.001898  
1 1 1 -4  -16 9  o 70.955  2.6646 48683.46   3644.85   51675.45   5077.60   45502.83   5235.22   73.066  3.6096 68.532  3.9726 4.533989       5.367619  
1 1 1 -4  -16 10 o 22.515  3.1751 4991.51    1342.26   4991.51    1342.26   0.0000     0.0000    22.515  3.1751 ?       ?      0.000000       3.175102  
1 1 1 -4  -16 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -16 12 o 79.860  4.0349 61740.59   6202.78   0.0000     0.0000    61740.59   6202.78   ?       ?      79.860  4.0349 0.000000       4.034915  
1 1 1 -4  -16 13 o 41.702  1.9133 16827.48   1536.76   16293.66   1878.52   17907.60   2672.09   41.009  2.3822 42.942  3.2462 -1.933037      4.026468  
1 1 1 -4  -16 14 o 102.046 3.2258 100652.60  6349.13   103052.10  8900.63   98166.69   9059.54   103.210 4.4761 100.720 4.6703 2.489700       6.468971  
1 1 1 -4  -16 15 o 43.566  2.3235 18379.11   1947.76   19291.78   2712.93   17408.21   2798.15   44.585  3.1715 42.319  3.4538 2.266136       4.689033  
1 1 1 -4  -16 16 o 34.408  2.2834 11482.36   1508.72   11365.75   2103.31   11605.96   2165.34   34.156  3.2269 34.513  3.2885 -0.3564262     4.607255  
1 1 1 -4  -16 17 o 62.288  2.5491 37526.34   3059.84   39887.95   4275.65   35047.17   4380.79   64.179  3.4625 60.126  3.7921 4.052235       5.135064  
1 1 1 -4  -16 18 o 38.051  2.2933 14031.28   1677.37   12176.28   2339.87   15992.32   2405.82   35.340  3.4732 40.579  3.0933 -5.238365      4.651005  
1 1 1 -4  -16 19 o 54.976  2.4603 29243.02   2605.52   33920.46   3642.21   24340.43   3728.84   59.183  3.1986 50.056  3.8878 9.126842       5.034451  
1 1 1 -4  -16 20 o 37.786  2.3012 13837.71   1671.28   13982.24   2336.32   13686.25   2391.75   37.916  3.2211 37.500  3.3374 0.4165802      4.638310  
1 1 1 -4  -16 21 f 6.6370  2.8101 13.822     622.311   42.236     933.107   -8.9411    835.176   8.1739  3.4499 7.6261  3.2432 0.5477929      4.734953  
1 1 1 -4  -16 22 o 37.111  1.8783 13332.93   1341.81   14435.61   2330.01   12785.79   1641.29   38.536  3.1586 36.312  2.3531 2.223434       3.938750  
1 1 1 -4  -16 23 o 49.216  2.4830 23448.67   2352.37   30725.93   3365.10   16493.92   3289.69   56.324  3.1057 41.116  4.2021 15.20847       5.225204  
1 1 1 -4  -16 24 o 42.196  2.4861 17252.36   2016.90   18501.88   2825.02   15953.33   2880.44   43.643  3.3781 40.476  3.7268 3.167099       5.029969  
1 1 1 -4  -16 25 o 42.636  2.2077 17600.17   1811.57   18181.15   2321.82   16696.12   2896.29   43.302  2.7913 41.421  3.6583 1.881226       4.601543  
1 1 1 -4  -16 26 o 42.771  2.2199 17712.01   1827.40   17849.58   2342.92   17498.33   2920.01   42.900  2.8440 42.417  3.5986 0.4833450      4.586686  
1 1 1 -4  -16 27 o 14.498  3.6913 2107.89    1036.09   1960.95    1424.08   2273.14    1510.22   14.392  4.5650 15.332  4.6758 -0.9397659     6.534675  
1 1 1 -4  -16 28 o 32.462  2.5557 10238.64   1589.28   12037.81   2225.74   8367.10    2270.07   35.152  3.3179 29.144  4.1504 6.007481       5.313611  
1 1 1 -4  -16 29 o 52.684  2.5379 26863.84   2574.59   26708.40   3596.17   27027.27   3687.59   52.471  3.5701 52.780  3.6401 -0.3089561     5.098626  
1 1 1 -4  -16 30 o 34.322  2.5251 11436.20   1661.97   10947.16   2314.38   11956.89   2388.10   33.473  3.6387 35.006  3.5829 -1.532879      5.106598  
1 1 1 -4  -16 31 o 45.452  3.6138 20074.78   3146.04   0.0000     0.0000    20074.78   3146.04   ?       ?      45.452  3.6138 0.000000       3.613803  
1 1 1 -4  -15 1  o 39.991  2.2568 15491.92   1735.89   15491.92   1735.89   0.0000     0.0000    39.991  2.2568 ?       ?      0.000000       2.256814  
1 1 1 -4  -15 2  o 87.107  2.9329 73348.95   4926.70   73348.95   4926.70   0.0000     0.0000    87.107  2.9329 ?       ?      0.000000       2.932888  
1 1 1 -4  -15 3  o 179.111 6.8790 310232.00  23750.50  310232.00  23750.50  0.0000     0.0000    179.111 6.8790 ?       ?      0.000000       6.879040  
1 1 1 -4  -15 4  o 113.240 3.4437 123937.10  7522.37   118023.60  10493.61  130188.30  10789.02  110.447 4.9322 116.014 4.8260 -5.567612      6.900524  
1 1 1 -4  -15 5  o 86.881  2.9451 72971.12   4934.26   76238.43   6870.75   69491.33   7090.64   88.765  4.0185 84.722  4.3483 4.043549       5.920770  
1 1 1 -4  -15 6  o 210.550 5.6482 428371.81  22945.81  467964.81  32319.45  388131.19  32582.71  220.012 7.6180 200.311 8.4417 19.70145       11.37085  
1 1 1 -4  -15 7  o 42.357  2.2827 17374.55   1860.38   18963.83   2562.20   15602.39   2705.61   44.213  3.0189 40.041  3.5351 4.171879       4.648722  
1 1 1 -4  -15 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -15 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -15 10 o 70.306  3.8041 47868.98   5145.75   0.0000     0.0000    47868.98   5145.75   ?       ?      70.306  3.8041 0.000000       3.804058  
1 1 1 -4  -15 11 o 62.070  2.5244 37262.97   3019.70   38163.08   4203.89   36303.46   4340.38   62.770  3.4815 61.205  3.6892 1.565430       5.072606  
1 1 1 -4  -15 12 o 88.989  2.9386 76550.02   5043.25   74422.75   6986.10   78865.07   7287.93   87.694  4.1368 90.277  4.1917 -2.582443      5.889217  
1 1 1 -4  -15 13 o 135.336 3.9012 177006.30  10185.71  174737.59  14311.69  179334.91  14499.69  134.408 5.5254 136.168 5.5253 -1.759613      7.814012  
1 1 1 -4  -15 14 o 47.825  2.3549 22139.19   2168.27   21467.53   3018.65   22855.10   3116.49   47.032  3.3453 48.536  3.3453 -1.503635      4.730973  
1 1 1 -4  -15 15 o 115.610 3.4973 129177.10  7799.30   132643.30  10948.14  125605.40  11113.46  117.104 4.8516 113.940 5.0633 3.163704       7.012434  
1 1 1 -4  -15 16 o 167.696 4.6184 271752.81  14942.65  270935.19  21044.33  272584.19  21220.97  167.380 6.5228 167.888 6.5577 -0.5080109     9.249352  
1 1 1 -4  -15 17 o 46.076  2.3597 20553.77   2092.78   22270.53   2918.73   18737.26   3002.31   47.920  3.1717 43.906  3.5717 4.014229       4.776683  
1 1 1 -4  -15 18 o 73.544  2.4529 52284.52   3478.93   54122.28   4922.07   50449.93   4917.83   74.789  3.4169 72.195  3.5380 2.593193       4.918603  
1 1 1 -4  -15 19 o 21.265  2.4583 4425.00    991.013   6112.67    1393.40   2697.51    1409.75   24.988  2.9439 16.428  4.3684 8.559479       5.267763  
1 1 1 -4  -15 20 o 22.959  2.3903 5144.90    1044.32   5110.45    1464.16   5180.57    1489.96   22.750  3.4399 22.903  3.4777 -0.1535301     4.891572  
1 1 1 -4  -15 21 o 32.338  2.2948 10148.44   1423.81   9473.08    1992.47   10853.18   2035.34   31.140  3.3666 33.373  3.1970 -2.232698      4.642755  
1 1 1 -4  -15 22 o 113.125 3.5482 123692.30  7742.06   124651.80  11179.77  122808.10  10731.82  113.504 5.1134 112.667 4.9443 0.8367310      7.112894  
1 1 1 -4  -15 23 o 110.768 3.4188 118587.10  7304.58   128359.40  10266.31  108567.60  10395.38  115.203 4.6238 105.913 5.0973 9.290550       6.882034  
1 1 1 -4  -15 24 o 52.246  2.2749 26407.95   2289.86   28159.98   3581.15   25196.15   2978.27   53.892  3.4591 50.992  3.0382 2.900406       4.603918  
1 1 1 -4  -15 25 o 61.203  2.6097 36234.91   3077.51   36097.25   4307.81   36378.39   4398.10   61.031  3.6719 61.266  3.7350 -0.2342567     5.237622  
1 1 1 -4  -15 26 o 56.492  2.5638 30879.13   2789.73   31276.69   3905.12   30464.80   3986.68   56.800  3.5782 56.047  3.7040 0.7532005      5.150069  
1 1 1 -4  -15 27 o 37.599  2.1995 13697.12   1590.07   13930.71   2523.65   13543.34   2047.64   37.822  3.4946 37.342  2.8612 0.4801674      4.516494  
1 1 1 -4  -15 28 f 48.726  2.2491 22974.52   2110.67   23208.21   2709.00   22613.51   3367.06   48.941  2.8789 48.256  3.6398 0.6846809      4.640760  
1 1 1 -4  -15 29 o 26.792  2.4961 6991.25    1276.61   6626.26    1679.86   7490.18    1964.08   25.971  3.4334 27.594  3.7853 -1.623394      5.110465  
1 1 1 -4  -15 30 o 16.143  3.4846 2614.10    1054.49   2708.46    1493.62   2520.32    1488.95   16.498  4.5437 15.980  4.5856 0.5184574      6.455473  
1 1 1 -4  -15 31 o 24.675  2.5904 5943.99    1216.01   6842.60    1614.29   4765.23    1848.89   26.424  3.2305 21.810  4.5375 4.613504       5.570057  
1 1 1 -4  -14 1  o 200.093 5.3613 386879.59  20698.64  386879.59  20698.64  0.0000     0.0000    200.093 5.3613 ?       ?      0.000000       5.361316  
1 1 1 -4  -14 2  o 119.242 5.0045 137538.41  11498.95  137538.41  11498.95  0.0000     0.0000    119.242 5.0045 ?       ?      0.000000       5.004550  
1 1 1 -4  -14 3  f 177.745 4.8658 305293.91  16686.89  311735.00  23420.61  298652.91  23781.18  179.550 6.7665 175.726 7.0217 3.823288       9.751369  
1 1 1 -4  -14 4  o 72.621  2.6852 50993.85   3759.38   49298.78   5196.75   52854.77   5445.06   71.352  3.7849 73.886  3.8291 -2.533287      5.383982  
1 1 1 -4  -14 5  o 129.814 3.7877 162858.30  9485.60   163295.09  13283.00  162403.80  13550.32  129.935 5.3046 129.574 5.4271 0.3607483      7.588951  
1 1 1 -4  -14 6  f 28.758  3.0402 8074.86    1662.92   8074.86    1662.92   0.0000     0.0000    28.758  3.0402 ?       ?      0.000000       3.040226  
1 1 1 -4  -14 7  o 34.217  3.0717 11396.51   2008.19   11396.51   2008.19   0.0000     0.0000    34.217  3.0717 ?       ?      0.000000       3.071660  
1 1 1 -4  -14 8  o 29.825  3.1946 8687.79    1811.41   0.0000     0.0000    8687.79    1811.41   ?       ?      29.825  3.1946 0.000000       3.194624  
1 1 1 -4  -14 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -14 10 o 86.180  2.9261 71798.88   4862.94   77567.57   6789.60   65722.42   6968.36   89.541  3.9360 82.383  4.3958 7.157455       5.900430  
1 1 1 -4  -14 11 o 75.820  2.7413 55582.05   4007.40   58540.88   5587.69   52448.32   5750.45   77.773  3.7311 73.588  4.0621 4.185608       5.515644  
1 1 1 -4  -14 12 f 125.392 3.6964 151955.80  8941.47   156449.70  12545.45  147316.00  12747.26  127.185 5.1181 123.400 5.3618 3.784981       7.412395  
1 1 1 -4  -14 13 o 62.584  2.5276 37881.71   3048.64   35505.84   4243.04   40417.20   4383.25   60.529  3.6467 64.601  3.5268 -4.071701      5.073150  
1 1 1 -4  -14 14 o 80.213  2.8179 62204.89   4358.40   62955.46   6089.31   61416.48   6240.90   80.650  3.9214 79.648  4.0708 1.001724       5.652336  
1 1 1 -4  -14 15 f 99.869  3.1891 96405.81   6142.90   86644.20   8682.63   106188.80  8692.11   94.606  4.7677 104.779 4.3048 -10.17265      6.423505  
1 1 1 -4  -14 16 o 122.941 3.6505 146074.00  8657.62   150403.80  12160.49  141623.59  12328.70  124.702 5.0600 120.991 5.2891 3.710625       7.319747  
1 1 1 -4  -14 17 o 71.831  2.6901 49892.43   3725.09   51948.76   5206.44   47735.75   5331.96   73.255  3.6921 70.200  3.9489 3.055107       5.406068  
1 1 1 -4  -14 18 o 53.287  2.1589 27463.61   2217.12   26026.60   2811.01   29829.15   3606.60   51.840  2.8184 55.477  3.3824 -3.636887      4.402701  
1 1 1 -4  -14 19 o 123.903 3.6866 148370.70  8811.64   163037.00  12386.64  133344.09  12537.82  129.846 4.9487 117.382 5.5465 12.46351       7.433263  
1 1 1 -4  -14 20 o 71.971  2.6947 50086.80   3738.78   48260.74   5231.74   51992.75   5344.96   70.591  3.8522 73.281  3.7897 -2.689690      5.403830  
1 1 1 -4  -14 21 o 55.835  2.4713 30162.62   2658.25   31533.67   3714.81   28723.81   3805.49   57.046  3.3872 54.419  3.6420 2.626701       4.973657  
1 1 1 -4  -14 22 o 68.081  2.6439 44823.45   3469.52   47178.30   4856.76   42369.30   4958.10   69.805  3.6150 66.126  3.8998 3.679565       5.317616  
1 1 1 -4  -14 23 o 42.327  1.9439 17336.17   1584.79   18170.46   1959.79   15759.72   2693.94   43.316  2.3516 40.247  3.5007 3.068184       4.217250  
1 1 1 -4  -14 24 o 15.702  2.2979 2431.17    676.183   1923.44    1003.98   2852.68    914.769   13.872  3.6855 16.951  2.8986 -3.078938      4.688754  
1 1 1 -4  -14 25 o 47.796  2.2404 22107.38   2062.26   21812.76   2648.29   22561.28   3287.12   47.440  2.9046 48.206  3.5559 -0.7664757     4.591391  
1 1 1 -4  -14 26 o 37.652  2.2435 13738.08   1623.99   13038.94   2086.67   14812.10   2586.28   36.626  2.9757 39.012  3.4689 -2.385742      4.570344  
1 1 1 -4  -14 27 o 39.253  2.1916 14924.55   1654.79   14525.76   2628.25   15186.46   2129.98   38.621  3.5640 39.558  2.8063 -0.9369316     4.536205  
1 1 1 -4  -14 28 o 51.521  2.5278 25693.22   2507.42   26551.59   3504.25   24792.65   3589.35   52.322  3.4879 50.536  3.7035 1.786064       5.087412  
1 1 1 -4  -14 29 o 83.122  4.1999 66886.57   6720.14   0.0000     0.0000    66886.57   6720.14   ?       ?      83.122  4.1999 0.000000       4.199934  
1 1 1 -4  -14 30 o 45.957  2.4948 20453.94   2205.89   19124.51   3069.27   21874.29   3172.48   44.357  3.6143 47.468  3.4850 -3.111259      5.020827  
1 1 1 -4  -14 31 o 24.153  2.6320 5699.92    1207.85   7287.18    1788.65   4369.35    1637.64   27.251  3.4779 20.899  4.2034 6.351767       5.455660  
1 1 1 -4  -14 32 o 33.154  3.7137 10746.74   2336.96   0.0000     0.0000    10746.74   2336.96   ?       ?      33.154  3.7137 0.000000       3.713718  
1 1 1 -4  -13 1  o 188.617 5.0967 343779.50  18548.24  343779.50  18548.24  0.0000     0.0000    188.617 5.0967 ?       ?      0.000000       5.096706  
1 1 1 -4  -13 2  o 121.370 3.6042 142366.30  8438.61   142366.30  8438.61   0.0000     0.0000    121.370 3.6042 ?       ?      0.000000       3.604210  
1 1 1 -4  -13 3  o 130.119 3.7999 163624.70  9538.51   161999.91  13324.33  165332.50  13660.95  129.416 5.3427 130.739 5.4224 -1.323334      7.612277  
1 1 1 -4  -13 4  o 59.890  2.5219 34695.41   2910.27   42814.08   4023.86   25790.40   4214.23   66.513  3.1415 51.504  4.2754 15.00982       5.305481  
1 1 1 -4  -13 5  o 87.845  4.1203 74676.86   6970.43   74676.86   6970.43   0.0000     0.0000    87.845  4.1203 ?       ?      0.000000       4.120269  
1 1 1 -4  -13 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -13 7  o 164.573 4.6183 261733.41  14663.76  314543.19  20618.97  207689.50  20858.48  180.387 5.9268 146.472 7.3979 33.91545       9.479226  
1 1 1 -4  -13 8  o 108.135 3.3798 113020.10  7049.39   138075.00  9871.37   86945.20   10070.29  119.503 4.2842 94.729  5.5287 24.77366       6.994325  
1 1 1 -4  -13 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -13 10 o 212.819 7.9758 437955.81  32722.45  437955.81  32722.45  0.0000     0.0000    212.819 7.9758 ?       ?      0.000000       7.975808  
1 1 1 -4  -13 11 o 217.153 5.7759 455656.91  24200.67  480318.91  34112.01  430665.50  34338.96  222.890 7.9375 211.020 8.4433 11.86996       11.58847  
1 1 1 -4  -13 12 o 99.849  3.1655 96365.98   6096.40   92120.07   8529.02   100801.40  8717.29   97.568  4.5389 102.076 4.4327 -4.508057      6.344314  
1 1 1 -4  -13 13 o 50.689  2.3823 24865.24   2325.54   26995.67   3232.14   22578.54   3348.59   52.779  3.1859 48.220  3.6224 4.558670       4.824040  
1 1 1 -4  -13 14 o 84.839  2.8959 69581.55   4737.79   69536.45   6619.57   69628.93   6783.93   84.764  4.0556 84.815  4.1543 -0.5169678E-01 5.805693  
1 1 1 -4  -13 15 o 43.949  2.3267 18702.95   1967.72   20851.54   2737.09   16404.68   2830.83   46.368  3.0740 41.060  3.6066 5.308220       4.738880  
1 1 1 -4  -13 16 o 140.296 4.0067 190215.80  10844.72  185300.09  15245.38  195251.09  15429.77  138.410 5.7158 142.087 5.6342 -3.677292      8.025893  
1 1 1 -4  -13 17 o 22.127  2.4145 4784.00    1015.04   5212.05    1424.18   4342.08    1447.07   22.999  3.3010 20.892  3.7231 2.106821       4.975737  
1 1 1 -4  -13 18 o 196.766 5.5739 374152.50  21159.13  330928.19  32502.76  405943.59  27874.63  184.900 9.1306 204.916 7.0543 -20.01544      11.53819  
1 1 1 -4  -13 19 o 89.090  2.9563 76723.92   5079.37   79994.66   7044.90   73182.90   7330.21   90.930  4.0217 86.947  4.3796 3.982788       5.946023  
1 1 1 -4  -13 20 o 114.141 3.4762 125917.90  7653.76   130366.30  10750.62  121345.90  10899.01  116.094 4.8054 111.988 5.0525 4.106453       6.972799  
1 1 1 -4  -13 21 o 55.124  2.4587 29399.83   2610.90   27917.51   3646.93   30958.41   3739.56   53.653  3.5394 56.518  3.4425 -2.864632      4.937434  
1 1 1 -4  -13 22 o 32.700  2.2961 10376.32   1440.80   9814.26    2011.54   10968.47   2064.70   31.706  3.3351 33.549  3.2265 -1.842682      4.640383  
1 1 1 -4  -13 23 o 21.267  2.4370 4424.71    982.864   4348.70    1383.87   4502.08    1396.17   20.932  3.5500 21.312  3.5146 -0.3797455     4.995496  
1 1 1 -4  -13 24 o 31.158  2.3041 9425.49    1376.64   9098.90    1932.35   9762.08    1961.69   30.515  3.3331 31.629  3.2582 -1.113121      4.661031  
1 1 1 -4  -13 25 o 60.408  2.5820 35300.39   3005.26   39344.72   4260.18   31294.16   4240.06   63.738  3.4741 56.796  3.8892 6.942352       5.214886  
1 1 1 -4  -13 26 o 69.734  2.7217 47027.18   3658.32   48267.22   5122.22   45736.07   5226.65   70.601  3.7705 68.709  3.9557 1.891922       5.464813  
1 1 1 -4  -13 27 o 34.617  2.2515 11620.04   1497.03   11998.65   2354.77   11363.22   1939.41   35.074  3.5241 34.176  2.9679 0.8981323      4.607358  
1 1 1 -4  -13 28 o 57.777  2.5849 32298.32   2876.90   35700.15   4018.69   28722.27   4120.31   60.707  3.4419 54.396  3.9491 6.310791       5.238535  
1 1 1 -4  -13 29 o 59.808  2.3900 34594.64   2754.93   36534.02   4213.49   33146.45   3641.03   61.407  3.5684 58.500  3.2354 2.906906       4.816781  
1 1 1 -4  -13 30 o 44.316  2.4908 19023.14   2123.08   18867.30   2952.18   19190.07   3055.45   44.065  3.4978 44.435  3.5912 -0.3702240     5.013097  
1 1 1 -4  -13 31 o 52.106  2.5392 26279.24   2547.50   27785.36   3543.24   24667.57   3665.28   53.532  3.4457 50.401  3.7935 3.130909       5.124773  
1 1 1 -4  -13 32 o 22.702  2.8473 5054.90    1220.98   3942.58    1685.39   6283.46    1771.26   19.813  4.5068 25.235  3.7482 -5.422346      5.861756  
1 1 1 -4  -12 1  o 158.515 4.4084 242815.80  13482.02  242815.80  13482.02  0.0000     0.0000    158.515 4.4084 ?       ?      0.000000       4.408354  
1 1 1 -4  -12 2  o 219.639 5.7982 466144.59  24572.80  466144.59  24572.80  0.0000     0.0000    219.639 5.7982 ?       ?      0.000000       5.798236  
1 1 1 -4  -12 3  o 171.295 4.7366 283544.31  15654.02  299057.00  21981.61  267581.69  22298.04  175.866 6.4832 166.322 6.9574 9.544525       9.509891  
1 1 1 -4  -12 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -12 5  f 87.847  4.2382 74690.33   7168.92   0.0000     0.0000    74690.33   7168.92   ?       ?      87.847  4.2382 0.000000       4.238186  
1 1 1 -4  -12 6  o 20.117  2.1586 3952.77    825.517   3674.69    1145.05   4253.75    1191.24   19.252  3.1914 20.766  3.0622 -1.513968      4.422917  
1 1 1 -4  -12 7  o 60.803  2.5049 35759.54   2935.02   40447.18   4081.55   30740.01   4223.56   64.638  3.2804 56.287  3.9098 8.350822       5.103680  
1 1 1 -4  -12 8  o 125.035 3.6924 151091.59  8906.24   157073.70  12501.92  144927.41  12690.86  127.440 5.0900 122.393 5.3823 5.047226       7.407911  
1 1 1 -4  -12 9  o 28.846  3.2372 8135.65    1772.27   0.0000     0.0000    8135.65    1772.27   ?       ?      28.846  3.2372 0.000000       3.237220  
1 1 1 -4  -12 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -12 11 f 231.290 6.6102 516972.31  29495.30  500859.59  38431.34  540065.81  46009.34  227.581 8.7605 236.280 10.106 -8.698471      13.37480  
1 1 1 -4  -12 12 o 42.055  2.2890 17128.33   1852.01   17856.12   2568.18   16339.76   2673.27   42.889  3.1220 40.995  3.4074 1.894302       4.621408  
1 1 1 -4  -12 13 o 274.064 7.7174 725853.88  40805.60  738340.38  52889.30  707490.00  64140.09  276.343 9.9265 270.402 12.315 5.940704       15.81746  
1 1 1 -4  -12 14 o 68.692  2.6318 45629.45   3484.87   48780.68   4857.07   42286.18   5002.87   70.987  3.5542 66.058  3.9395 4.928787       5.305860  
1 1 1 -4  -12 15 o 119.417 3.5793 137823.09  8245.17   145351.50  11568.64  130050.80  11754.44  122.592 4.8962 115.934 5.2638 6.658859       7.188919  
1 1 1 -4  -12 16 o 91.173  3.0278 80354.82   5323.80   87832.67   7448.81   72546.10   7611.81   95.287  4.0571 86.557  4.5698 8.730156       6.110911  
1 1 1 -4  -12 17 o 107.865 3.3309 112453.00  6930.34   107452.00  9718.18   117628.10  9885.94   105.380 4.7878 110.273 4.6526 -4.892738      6.676022  
1 1 1 -4  -12 18 o 112.526 5.1063 122518.60  11067.64  0.0000     0.0000    122518.60  11067.64  ?       ?      112.526 5.1063 0.000000       5.106272  
1 1 1 -4  -12 19 o 71.912  3.4150 50047.30   4729.14   0.0000     0.0000    50047.30   4729.14   ?       ?      71.912  3.4150 0.000000       3.415022  
1 1 1 -4  -12 20 o 98.195  3.1515 93202.29   5968.58   84622.44   8438.16   101793.10  8443.55   93.497  4.6882 102.585 4.2713 -9.087868      6.342217  
1 1 1 -4  -12 21 o 58.253  2.2714 32816.25   2550.40   30101.62   3277.23   36984.97   4061.19   55.750  3.0556 61.795  3.4164 -6.044682      4.583489  
1 1 1 -4  -12 22 o 27.102  1.9468 7129.39    1012.16   6763.11    1242.44   7852.15    1745.26   26.350  2.4704 28.331  3.2486 -1.981249      4.081172  
1 1 1 -4  -12 23 o 86.802  2.9003 72836.21   4855.10   69339.72   6695.54   76713.26   7050.50   84.641  4.1084 89.037  4.1114 -4.396591      5.812303  
1 1 1 -4  -12 24 o 53.543  2.1460 27726.50   2214.55   28061.38   2806.97   27174.41   3604.06   53.840  2.7083 52.931  3.5462 0.9094009      4.462142  
1 1 1 -4  -12 25 o 44.033  2.0026 18760.84   1698.46   17858.50   2102.77   20454.56   2880.89   42.930  2.5478 45.909  3.2708 -2.978951      4.146000  
1 1 1 -4  -12 26 o 71.018  2.6031 48766.10   3564.14   47713.29   4769.40   50097.62   5363.68   70.206  3.5290 71.925  3.8758 -1.719254      5.241755  
1 1 1 -4  -12 27 o 26.973  2.6857 7094.69    1380.41   7757.77    1933.22   6404.92    1971.73   28.109  3.6471 25.425  4.1594 2.684484       5.531912  
1 1 1 -4  -12 28 o 74.406  2.7958 53533.64   4010.28   55484.30   5610.45   51495.88   5734.35   75.705  3.8501 72.913  4.0888 2.792015       5.616171  
1 1 1 -4  -12 29 o 28.483  2.6223 7899.98    1426.25   8567.72    1984.08   7185.96    2051.66   29.576  3.5442 26.979  4.0638 2.597017       5.392191  
1 1 1 -4  -12 30 o 60.158  2.6107 35010.96   3025.81   35945.64   4216.63   34018.71   4344.53   60.907  3.6009 59.232  3.8183 1.674473       5.248452  
1 1 1 -4  -12 31 o 64.855  2.6622 40684.04   3327.36   38142.04   4633.46   43390.77   4781.22   62.732  3.8431 66.932  3.7135 -4.199696      5.344072  
1 1 1 -4  -12 32 o 15.745  3.4795 2488.47    1029.81   2599.11    1401.24   2358.52    1518.57   16.145  4.3826 15.568  4.6762 0.5768633      6.408954  
1 1 1 -4  -11 1  o 214.238 5.6737 443504.19  23453.53  443504.19  23453.53  0.0000     0.0000    214.238 5.6737 ?       ?      0.000000       5.673672  
1 1 1 -4  -11 2  o 80.034  2.8078 61927.16   4333.00   61927.16   4333.00   0.0000     0.0000    80.034  2.8078 ?       ?      0.000000       2.807751  
1 1 1 -4  -11 3  o 179.801 6.9924 312635.31  24233.46  0.0000     0.0000    312635.31  24233.46  ?       ?      179.801 6.9924 0.000000       6.992355  
1 1 1 -4  -11 4  o 86.690  2.9493 72650.15   4930.34   78773.65   6882.24   66194.33   7066.52   90.235  3.9590 82.677  4.4421 7.557617       5.950290  
1 1 1 -4  -11 5  o 198.430 5.2993 380473.91  20289.23  354940.81  28587.25  406389.59  28800.55  191.568 7.7431 205.020 7.2856 -13.45226      10.63181  
1 1 1 -4  -11 6  o 153.975 4.3155 229109.00  12819.90  229592.91  18027.21  228613.80  18234.73  154.079 6.0703 153.746 6.1538 0.3327332      8.643921  
1 1 1 -4  -11 7  o 89.452  2.9717 77349.17   5126.42   72383.47   7171.88   82536.84   7330.42   86.473  4.3082 92.362  4.1200 -5.888596      5.961119  
1 1 1 -4  -11 8  o 209.580 5.5789 424431.59  22560.02  423657.81  31812.61  425214.31  31997.58  209.315 7.8840 209.698 7.9154 -0.3834839     11.17189  
1 1 1 -4  -11 9  o 45.045  2.3100 19644.11   2002.77   20835.82   2803.26   18401.63   2862.35   46.345  3.1508 43.519  3.4335 2.825947       4.660116  
1 1 1 -4  -11 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -11 11 o 130.073 5.3394 163645.80  13384.01  163645.80  13384.01  0.0000     0.0000    130.073 5.3394 ?       ?      0.000000       5.339416  
1 1 1 -4  -11 12 o 92.454  3.0325 82626.02   5407.11   80401.96   7566.67   84946.85   7729.54   91.148  4.3108 93.696  4.2831 -2.547630      6.076813  
1 1 1 -4  -11 13 o 333.038 8.5114 1071697.00 54697.42  1051612.00 77245.39  1091895.00 77462.74  329.787 12.149 336.059 11.955 -6.272369      17.04470  
1 1 1 -4  -11 14 o 203.415 5.8146 399869.50  22818.59  422298.41  29899.39  368583.81  35312.66  208.995 7.4197 195.148 9.3975 13.84668       11.97353  
1 1 1 -4  -11 15 o 78.797  2.7975 60029.07   4250.29   62470.07   5934.94   57459.14   6089.67   80.342  3.8362 77.031  4.1084 3.311279       5.620992  
1 1 1 -4  -11 16 o 23.133  2.3523 5220.85    1036.28   6057.49    1450.68   4349.09    1480.83   24.855  3.0886 20.898  3.8096 3.957943       4.904334  
1 1 1 -4  -11 17 o 174.811 5.0987 295330.31  17194.63  292031.50  22713.10  299758.81  26316.70  173.774 6.7810 176.021 7.7608 -2.247055      10.30594  
1 1 1 -4  -11 18 o 45.633  1.9834 20145.84   1743.76   21214.66   2900.50   19540.89   2182.14   46.761  3.2318 44.915  2.5259 1.846455       4.101776  
1 1 1 -4  -11 19 o 243.659 6.9595 573744.69  32714.79  550736.19  42558.98  606976.31  51147.38  238.641 9.2521 250.494 10.597 -11.85284      14.06751  
1 1 1 -4  -11 20 o 72.593  2.5435 50948.00   3560.32   51650.52   5301.32   50370.80   4805.26   73.040  3.7711 72.142  3.4591 0.8973083      5.117281  
1 1 1 -4  -11 21 o 125.214 3.6943 151523.41  8923.57   146365.20  12540.56  156814.00  12700.61  123.004 5.2916 127.331 5.1757 -4.327454      7.401933  
1 1 1 -4  -11 22 o 68.587  2.6507 45491.70   3504.39   46903.05   4900.61   44014.76   5013.21   69.599  3.6589 67.404  3.8675 2.194756       5.323979  
1 1 1 -4  -11 23 o 104.316 3.2800 105180.40  6599.56   104767.90  9262.61   105605.80  9405.41   104.061 4.6206 104.474 4.6735 -0.4137726     6.572026  
1 1 1 -4  -11 24 o 53.567  2.1363 27750.90   2205.57   28958.50   3544.69   26988.02   2817.39   54.659  3.3745 52.794  2.7730 1.864716       4.367717  
1 1 1 -4  -11 25 o 48.090  2.3867 22386.01   2209.69   21609.87   3085.69   23202.97   3165.79   47.184  3.4093 48.904  3.3727 -1.719601      4.795681  
1 1 1 -4  -11 26 o 77.349  2.8087 57847.68   4188.63   64159.65   5871.62   51307.04   5977.03   81.428  3.7439 72.768  4.2720 8.659592       5.680336  
1 1 1 -4  -11 27 o 23.340  2.6979 5330.46    1193.70   6622.75    1611.80   3760.59    1776.50   25.982  3.2855 19.353  4.7814 6.629414       5.801438  
1 1 1 -4  -11 28 o 39.017  2.2071 14746.43   1656.23   14297.29   2105.41   15475.60   2682.61   38.373  2.8617 39.879  3.5194 -1.505810      4.535994  
1 1 1 -4  -11 29 o 67.424  2.6956 43967.08   3502.89   44590.22   4888.77   43309.63   5021.56   67.851  3.7454 66.858  3.9062 0.9936218      5.411680  
1 1 1 -4  -11 30 o 41.584  2.4873 16757.51   1988.37   17142.40   2762.07   16343.50   2864.68   41.994  3.4358 40.978  3.6583 1.016182       5.018788  
1 1 1 -4  -11 31 o 13.087  3.6401 1701.38    953.346   1807.14    1317.93   1585.30    1380.73   13.824  4.3924 13.326  4.5106 0.4984283      6.295878  
1 1 1 -4  -11 32 o 17.511  3.5119 3067.31    1146.30   3067.31    1146.30   0.0000     0.0000    17.511  3.5119 ?       ?      0.000000       3.511927  
1 1 1 -4  -10 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -10 2  o 224.305 5.9320 486162.91  25673.64  486162.91  25673.64  0.0000     0.0000    224.305 5.9320 ?       ?      0.000000       5.931982  
1 1 1 -4  -10 3  o 147.446 4.1975 210096.50  11940.14  218673.50  16756.54  201249.30  17018.34  150.376 5.7808 144.237 6.1235 6.138794       8.421093  
1 1 1 -4  -10 4  o 121.321 3.6293 142252.41  8493.87   150877.30  11914.90  133340.09  12111.81  124.903 4.9494 117.389 5.3567 7.513161       7.293172  
1 1 1 -4  -10 5  o 194.121 5.2107 364129.81  19516.78  349116.50  27499.59  379366.41  27703.33  189.997 7.5094 198.079 7.2543 -8.082214      10.44111  
1 1 1 -4  -10 6  o 369.031 9.3687 1315847.00 66714.68  1253004.00 94242.27  1378974.00 94455.70  359.971 13.581 377.678 12.969 -17.70746      18.77889  
1 1 1 -4  -10 7  o 256.392 6.6696 635190.19  32996.28  613359.38  46570.55  657196.81  46757.59  251.850 9.5925 260.718 9.3014 -8.867859      13.36160  
1 1 1 -4  -10 8  o 177.231 4.8426 303530.19  16559.13  312652.81  23338.95  294282.69  23498.16  179.816 6.7327 174.435 6.9896 5.380264       9.704839  
1 1 1 -4  -10 9  o 179.242 4.8565 310455.09  16795.33  281788.91  23669.12  339527.19  23836.13  170.678 7.1970 187.400 6.5965 -16.72202      9.762737  
1 1 1 -4  -10 10 o 221.416 5.8525 473717.81  25003.36  467338.19  35275.38  480159.09  35445.43  219.839 8.3238 222.841 8.2506 -3.002106      11.72000  
1 1 1 -4  -10 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -10 12 o 177.101 4.8329 303084.09  16514.06  304190.69  23267.42  301960.69  23442.39  177.359 6.8057 176.704 6.8827 0.6552277      9.679283  
1 1 1 -4  -10 13 o 314.144 8.7349 953660.81  52941.14  905250.38  83419.13  986308.31  68504.93  305.858 14.161 319.406 11.123 -13.54843      18.00700  
1 1 1 -4  -10 14 o 248.257 7.7851 595702.88  37278.37  585795.81  52709.57  605617.38  52729.59  246.054 11.121 250.199 10.939 -4.144623      15.59972  
1 1 1 -4  -10 15 o 195.475 5.6214 369266.81  21198.97  356346.81  32559.74  378773.59  27929.78  191.902 8.8091 197.922 7.3197 -6.019592      11.45331  
1 1 1 -4  -10 16 o 88.146  2.9513 75109.55   5016.90   70898.77   7014.84   79518.38   7177.91   85.582  4.2577 90.654  4.1107 -5.072128      5.918214  
1 1 1 -4  -10 17 f 29.924  1.6925 8673.87    974.077   4610.88    1690.22   10694.33   1191.92   21.479  4.2253 33.227  1.8650 -11.74805      4.618578  
1 1 1 -4  -10 18 o 168.762 4.9203 275244.09  16018.91  288887.50  21215.00  257148.59  24432.50  172.850 6.3663 163.004 7.7839 9.846573       10.05578  
1 1 1 -4  -10 19 o 120.444 3.6995 140210.70  8595.04   144339.50  11736.50  135435.09  12622.23  122.161 4.9853 118.301 5.5402 3.859222       7.452973  
1 1 1 -4  -10 20 o 65.542  3.6394 41607.85   4588.45   41607.85   4588.45   0.0000     0.0000    65.542  3.6394 ?       ?      0.000000       3.639367  
1 1 1 -4  -10 21 o 146.789 4.3728 208244.80  12382.11  200442.59  18496.68  214580.20  16667.69  143.923 6.6730 148.958 5.8051 -5.035980      8.844665  
1 1 1 -4  -10 22 o 40.193  1.9609 15636.28   1517.47   14502.11   1860.94   17886.95   2621.51   38.673  2.5052 42.922  3.1853 -4.248703      4.052431  
1 1 1 -4  -10 23 f 44.374  2.3579 19067.03   2013.35   20967.08   2806.71   17052.94   2889.71   46.492  3.1445 41.869  3.6090 4.623001       4.786736  
1 1 1 -4  -10 24 o 17.992  2.5630 3188.72    865.385   2773.80    1215.41   3615.34    1232.44   16.616  3.8613 19.053  3.4776 -2.436287      5.196448  
1 1 1 -4  -10 25 o 73.335  2.7256 52002.04   3853.38   51124.97   5390.11   52918.85   5510.89   72.662  3.8549 73.928  3.8735 -1.266350      5.464829  
1 1 1 -4  -10 26 o 84.855  2.9245 69610.14   4785.36   70372.58   6702.51   68817.39   6834.45   85.272  4.0819 84.316  4.2106 0.9559937      5.864398  
1 1 1 -4  -10 27 o 17.934  3.2555 3202.28    1085.98   3242.76    1527.54   3160.91    1544.21   17.971  4.4301 17.752  4.4993 0.2190113      6.314241  
1 1 1 -4  -10 28 o 43.611  2.1890 18411.16   1837.76   19227.00   2337.08   17089.38   2974.74   44.539  2.7302 41.905  3.7143 2.634285       4.609746  
1 1 1 -4  -10 29 o 52.050  2.5156 26221.25   2521.15   22009.77   3506.52   30728.21   3627.44   47.587  3.8483 56.312  3.3507 -8.724594      5.102635  
1 1 1 -4  -10 30 o 37.781  2.4884 13842.79   1805.49   14048.79   2504.85   13620.01   2604.79   37.987  3.4521 37.379  3.6551 0.6083488      5.027597  
1 1 1 -4  -10 31 o 27.387  3.2338 7343.21    1677.39   7343.21    1677.39   0.0000     0.0000    27.387  3.2338 ?       ?      0.000000       3.233804  
1 1 1 -4  -10 32 o 57.227  2.2318 31671.43   2461.78   33615.65   3874.66   30355.31   3187.92   58.903  3.4209 55.990  2.9588 2.913124       4.522905  
1 1 1 -4  -9  1  o 51.712  2.3767 25876.13   2367.22   25876.13   2367.22   0.0000     0.0000    51.712  2.3767 ?       ?      0.000000       2.376730  
1 1 1 -4  -9  2  f 204.564 5.4860 404363.81  21653.29  404363.81  21653.29  0.0000     0.0000    204.564 5.4860 ?       ?      0.000000       5.486005  
1 1 1 -4  -9  3  o 291.953 7.5379 823596.50  42464.94  813643.69  59934.23  833629.81  60175.47  290.082 10.717 293.631 10.629 -3.549103      15.09421  
1 1 1 -4  -9  4  o 389.293 9.8865 1464306.00 74267.20  1437040.00 104935.50 1491669.00 105124.10 385.517 14.118 392.794 13.880 -7.277496      19.79855  
1 1 1 -4  -9  5  o 223.298 5.9100 481807.09  25463.56  487611.50  35925.65  475947.19  36096.79  224.564 8.2982 221.853 8.4405 2.711258       11.83642  
1 1 1 -4  -9  6  o 146.840 4.1609 208370.59  11787.45  208342.80  16590.12  208398.91  16750.99  146.772 5.8648 146.789 5.9212 -0.1753235E-01 8.334032  
1 1 1 -4  -9  7  o 319.605 8.2147 986991.62  50660.96  1013860.00 71558.73  959993.12  71732.41  323.830 11.460 315.086 11.809 8.743896       16.45606  
1 1 1 -4  -9  8  o 339.280 8.6704 1112246.00 56763.63  1097470.00 80193.20  1127084.00 80358.86  336.903 12.346 341.429 12.207 -4.526245      17.36198  
1 1 1 -4  -9  9  o 175.156 4.7915 296464.09  16192.74  300490.69  22823.70  292383.19  22977.05  176.279 6.7166 173.876 6.8561 2.403259       9.597878  
1 1 1 -4  -9  10 o 116.388 3.5122 130921.70  7885.44   132685.91  11084.08  129113.90  11220.57  117.120 4.9114 115.524 5.0415 1.595657       7.038344  
1 1 1 -4  -9  11 f 140.304 5.7195 190396.80  15464.83  0.0000     0.0000    190396.80  15464.83  ?       ?      140.304 5.7195 0.000000       5.719491  
1 1 1 -4  -9  12 o 40.676  3.2349 16076.98   2520.22   16076.98   2520.22   0.0000     0.0000    40.676  3.2349 ?       ?      0.000000       3.234926  
1 1 1 -4  -9  13 o 105.026 3.2842 106614.90  6653.12   107229.80  9336.08   105980.40  9483.51   105.279 4.6030 104.659 4.7041 0.6208267      6.581511  
1 1 1 -4  -9  14 o 185.387 5.3772 332142.91  19231.25  326270.81  29417.08  336525.69  25414.11  183.630 8.3168 186.551 7.0670 -2.920822      10.91378  
1 1 1 -4  -9  15 o 40.456  2.2665 15853.75   1763.76   14343.80   2429.62   17536.04   2564.52   38.400  3.3085 42.499  3.1469 -4.099434      4.566133  
1 1 1 -4  -9  16 o 196.237 5.2506 372110.31  19880.49  353046.19  28012.68  391456.19  28218.98  191.061 7.6072 201.214 7.2739 -10.15302      10.52515  
1 1 1 -4  -9  17 o 80.784  2.7630 63089.56   4304.17   73074.72   6250.17   54082.94   5936.02   86.913  3.7324 74.725  4.1294 12.18739       5.566253  
1 1 1 -4  -9  18 o 59.613  2.1685 34360.13   2492.29   28743.89   3907.53   38211.75   3235.95   54.431  3.7400 62.850  2.6721 -8.418678      4.596497  
1 1 1 -4  -9  19 o 95.303  3.0792 87793.98   5659.91   75759.63   7927.04   100309.30  8083.90   88.454  4.6569 101.839 4.1188 -13.38528      6.217016  
1 1 1 -4  -9  20 o 105.179 3.2843 106924.70  6663.01   102211.90  9344.19   111799.80  9503.67   102.776 4.7204 107.504 4.5881 -4.727859      6.582800  
1 1 1 -4  -9  21 o 129.262 3.7860 161478.41  9440.95   162605.00  13269.31  160323.50  13435.27  129.659 5.3105 128.740 5.4159 0.9187622      7.585098  
1 1 1 -4  -9  22 o 99.539  3.1837 95769.43   6112.08   94009.41   8570.08   97591.32   8719.43   98.567  4.5142 100.431 4.5071 -1.864403      6.379012  
1 1 1 -4  -9  23 o 117.250 3.6366 132874.50  8224.55   128368.00  11918.17  136971.70  11364.13  115.174 5.3731 118.998 4.9559 -3.823357      7.309607  
1 1 1 -4  -9  24 o 66.025  2.6126 42159.19   3324.73   42728.08   4645.96   41562.06   4759.85   66.421  3.6358 65.498  3.7791 0.9234238      5.244068  
1 1 1 -4  -9  25 o 129.653 3.9394 162466.59  9852.20   163262.70  13361.58  161518.09  14584.87  129.921 5.3367 129.201 5.8606 0.7198944      7.926363  
1 1 1 -4  -9  26 o 60.508  2.5341 35414.54   2954.57   33943.14   4125.98   36963.17   4232.86   59.178  3.6277 61.768  3.5636 -2.589752      5.085197  
1 1 1 -4  -9  27 o 40.453  2.4742 15860.65   1923.70   15165.30   2681.16   16598.39   2761.67   39.470  3.5555 41.313  3.4942 -1.842537      4.985040  
1 1 1 -4  -9  28 o 15.907  3.4853 2539.23    1041.02   1962.32    1489.67   3089.88    1455.36   14.487  4.6767 17.542  4.3240 -3.054857      6.369348  
1 1 1 -4  -9  29 f 66.417  2.6719 42664.21   3420.13   38581.95   4769.22   46986.34   4907.33   63.088  3.9340 69.661  3.6606 -6.572193      5.373692  
1 1 1 -4  -9  30 f 63.718  3.6202 39329.38   4436.44   39329.38   4436.44   0.0000     0.0000    63.718  3.6202 ?       ?      0.000000       3.620233  
1 1 1 -4  -9  31 o 44.910  2.3644 19529.34   2043.43   18866.18   2836.37   20244.98   2946.45   44.074  3.3576 45.665  3.3647 -1.590641      4.753387  
1 1 1 -4  -9  32 o 16.841  2.2475 2787.37    712.758   3183.61    903.660   2135.02    1159.49   17.960  2.6879 14.638  3.9922 3.322107       4.812778  
1 1 1 -4  -8  1  o 151.664 4.2784 222285.70  12518.84  222285.70  12518.84  0.0000     0.0000    151.664 4.2784 ?       ?      0.000000       4.278439  
1 1 1 -4  -8  2  o 208.688 5.5706 420827.31  22430.68  420827.31  22430.68  0.0000     0.0000    208.688 5.5706 ?       ?      0.000000       5.570623  
1 1 1 -4  -8  3  f 111.580 3.4323 120333.30  7387.22   115994.10  10360.11  124821.30  10536.34  109.492 4.9120 113.594 4.8138 -4.102104      6.877564  
1 1 1 -4  -8  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -8  5  o 186.700 5.0618 336826.91  18233.72  339309.31  25720.09  334318.69  25853.18  187.320 7.1228 185.932 7.2137 1.388199       10.13760  
1 1 1 -4  -8  6  o 239.485 6.2703 554184.12  28975.14  521931.19  40905.38  586663.81  41049.07  232.312 9.1354 246.336 8.6421 -14.02409      12.57542  
1 1 1 -4  -8  7  o 230.625 6.0757 513940.81  27036.60  512498.69  38165.46  515393.41  38305.96  230.220 8.5993 230.870 8.6066 -0.6498871     12.16635  
1 1 1 -4  -8  8  o 328.466 8.4019 1042476.00 53252.82  1007595.00 75238.32  1077491.00 75383.60  322.804 12.090 333.841 11.711 -11.03732      16.83198  
1 1 1 -4  -8  9  f 131.850 3.8259 168005.09  9731.68   160187.59  13694.43  175980.41  13831.96  128.681 5.5235 134.895 5.3200 -6.213547      7.668839  
1 1 1 -4  -8  10 o 356.504 12.894 1228845.00 88624.21  0.0000     0.0000    1228845.00 88624.21  ?       ?      356.504 12.894 0.000000       12.89358  
1 1 1 -4  -8  11 o 132.248 3.8560 169022.80  9837.58   180918.50  13848.65  156905.41  13977.10  136.780 5.2525 127.346 5.6978 9.433884       7.749381  
1 1 1 -4  -8  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -8  13 o 130.797 5.3742 165473.09  13546.12  165473.09  13546.12  0.0000     0.0000    130.797 5.3742 ?       ?      0.000000       5.374197  
1 1 1 -4  -8  14 o 105.406 3.3244 107389.80  6758.65   111198.10  9401.77   103317.10  9722.64   107.216 4.5510 103.324 4.8864 3.891602       6.677465  
1 1 1 -4  -8  15 o 148.706 4.2017 213698.20  12054.52  218080.41  16959.82  209224.00  17136.90  150.168 5.8593 147.075 6.0463 3.093155       8.419594  
1 1 1 -4  -8  16 o 75.961  2.7497 55789.33   4027.01   56479.86   5623.28   55062.39   5769.66   76.384  3.8242 75.409  3.9759 0.9748611      5.516526  
1 1 1 -4  -8  17 f 181.406 5.3332 318036.50  18663.77  331823.59  28509.87  307696.91  24689.53  185.204 7.9898 178.365 7.1823 6.838730       10.74350  
1 1 1 -4  -8  18 o 28.523  2.2753 7905.69    1242.92   6944.89    1733.18   8922.98    1783.40   26.595  3.4562 30.240  3.0975 -3.645296      4.641057  
1 1 1 -4  -8  19 o 44.802  2.3452 19435.09   2022.08   21120.97   2816.07   17640.62   2905.34   46.663  3.1433 42.593  3.5647 4.069836       4.752602  
1 1 1 -4  -8  20 o 85.865  2.8736 71271.58   4758.41   70739.03   6547.30   71867.78   6927.60   85.499  3.9762 86.170  4.1753 -0.6714706     5.765679  
1 1 1 -4  -8  21 o 271.176 7.0372 710549.31  36822.33  709056.69  51979.76  712052.81  52170.04  270.799 9.9563 271.371 9.9717 -0.5717163     14.09119  
1 1 1 -4  -8  22 o 34.804  2.3107 11747.91   1544.31   11604.17   2153.01   11900.22   2216.33   34.512  3.2693 34.948  3.3238 -0.4362297     4.662222  
1 1 1 -4  -8  23 o 96.988  3.1342 90926.06   5862.81   87056.16   8220.10   94932.97   8364.33   94.844  4.5007 99.057  4.3832 -4.212357      6.282411  
1 1 1 -4  -8  24 o 83.544  2.7313 67468.18   4400.79   67745.67   6217.88   67189.63   6229.46   83.672  3.8584 83.326  3.8818 0.3459091      5.473163  
1 1 1 -4  -8  25 o 92.275  3.0565 82307.70   5439.15   83554.20   7623.42   81015.24   7762.72   92.924  4.2594 91.491  4.4064 1.432709       6.128515  
1 1 1 -4  -8  26 o 50.379  3.3827 24617.84   3272.06   24617.84   3272.06   0.0000     0.0000    50.379  3.3827 ?       ?      0.000000       3.382736  
1 1 1 -4  -8  27 o 92.109  3.0451 82012.23   5409.21   76358.25   7569.62   87912.21   7732.54   88.816  4.4272 95.324  4.2108 -6.508224      6.109884  
1 1 1 -4  -8  28 o 49.282  2.4974 23512.17   2369.17   21690.89   3301.50   25445.76   3401.76   47.255  3.6459 51.218  3.4595 -3.962364      5.025960  
1 1 1 -4  -8  29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -8  30 o 52.373  2.4458 26543.51   2466.94   28172.32   3434.78   24808.10   3545.39   53.913  3.3150 50.555  3.6561 3.357803       4.935182  
1 1 1 -4  -8  31 o 97.156  3.1538 91243.19   5909.57   85741.99   8279.37   96956.76   8437.67   94.121  4.5686 100.109 4.3749 -5.988533      6.325476  
1 1 1 -4  -8  32 o 85.259  2.9446 70274.68   4841.17   71736.63   6755.74   68731.51   6940.90   86.096  4.0747 84.259  4.2795 1.836906       5.909056  
1 1 1 -4  -7  1  o 249.829 6.5393 603092.88  31523.23  603092.88  31523.23  0.0000     0.0000    249.829 6.5393 ?       ?      0.000000       6.539297  
1 1 1 -4  -7  2  o 362.465 13.094 1270279.00 91506.87  1270279.00 91506.87  0.0000     0.0000    362.465 13.094 ?       ?      0.000000       13.09398  
1 1 1 -4  -7  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -7  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -7  5  o 101.650 3.2296 99873.20   6331.81   101276.90  8907.83   98439.65   9001.97   102.313 4.5194 100.862 4.6339 1.451378       6.472849  
1 1 1 -4  -7  6  o 44.138  2.3024 18862.85   1955.74   22655.90   2737.73   14909.92   2794.84   48.349  2.9461 39.116  3.7454 9.232689       4.765241  
1 1 1 -4  -7  7  o 178.023 4.8482 306249.31  16652.48  286686.59  23492.99  326003.41  23607.76  172.162 7.0811 183.622 6.6684 -11.46031      9.726734  
1 1 1 -4  -7  8  o 183.585 4.9829 325683.50  17650.10  324427.41  24904.97  326950.91  25017.44  183.163 7.0539 183.875 7.0583 -0.7118835     9.978845  
1 1 1 -4  -7  9  o 263.432 9.6924 671004.69  49225.55  671004.69  49225.55  0.0000     0.0000    263.432 9.6924 ?       ?      0.000000       9.692432  
1 1 1 -4  -7  10 o 281.868 7.2794 767681.31  39591.84  739738.81  55917.02  795772.88  56065.93  276.584 10.488 286.896 10.135 -10.31143      14.58455  
1 1 1 -4  -7  11 o 309.517 11.284 926285.38  67334.24  0.0000     0.0000    926285.38  67334.24  ?       ?      309.517 11.284 0.000000       11.28365  
1 1 1 -4  -7  12 o 198.423 7.5595 380728.31  28915.01  0.0000     0.0000    380728.31  28915.01  ?       ?      198.423 7.5595 0.000000       7.559550  
1 1 1 -4  -7  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -7  14 o 167.984 4.9298 272715.59  15975.58  269418.81  24221.60  275254.09  21253.93  166.867 7.5357 168.710 6.5357 -1.842773      9.975060  
1 1 1 -4  -7  15 o 182.262 5.2934 321038.19  18612.33  320396.69  24541.54  321906.81  28555.81  182.022 6.9945 182.404 8.1268 -0.3821564     10.72235  
1 1 1 -4  -7  16 o 129.456 3.9196 161973.59  9787.94   152719.50  14387.09  169947.41  13354.93  125.621 5.9473 132.562 5.2269 -6.941612      7.917726  
1 1 1 -4  -7  17 o 186.257 5.0376 335228.19  18103.54  332981.41  25503.24  337510.19  25702.47  185.562 7.1299 186.822 7.1370 -1.259232      10.08826  
1 1 1 -4  -7  18 o 66.737  2.5929 43071.55   3335.52   38663.36   4651.12   47739.19   4786.04   63.162  3.8311 70.224  3.5405 -7.062622      5.216548  
1 1 1 -4  -7  19 o 166.191 4.5991 266900.50  14746.66  279180.41  20757.58  254387.50  20953.67  169.919 6.3368 162.173 6.7049 7.746063       9.225508  
1 1 1 -4  -7  20 o 131.273 3.9662 166550.70  10043.53  179876.09  13591.91  150523.30  14906.30  136.388 5.1697 124.699 6.2093 11.68832       8.079675  
1 1 1 -4  -7  21 o 92.674  4.3709 83115.82   7800.64   0.0000     0.0000    83115.82   7800.64   ?       ?      92.674  4.3709 0.000000       4.370854  
1 1 1 -4  -7  22 o 209.838 5.5845 425475.31  22610.57  417615.19  31885.75  433425.41  32067.37  207.812 7.9598 211.718 7.8565 -3.906677      11.18403  
1 1 1 -4  -7  23 o 23.171  2.3959 5239.77    1056.67   5941.43    1478.90   4507.96    1510.33   24.600  3.1878 21.285  3.8144 3.315563       4.971138  
1 1 1 -4  -7  24 o 112.502 3.5162 122332.30  7630.12   116602.50  10984.88  127674.00  10606.33  109.766 5.1968 114.888 4.7909 -5.121819      7.068159  
1 1 1 -4  -7  25 o 53.238  2.4436 27425.62   2505.63   27007.69   3496.88   27866.61   3592.01   52.774  3.4500 53.607  3.4886 -0.8336449     4.906408  
1 1 1 -4  -7  26 o 51.195  2.4161 25364.15   2382.00   23045.75   3322.63   27815.58   3416.64   48.724  3.5556 53.569  3.3189 -4.844910      4.863874  
1 1 1 -4  -7  27 o 80.321  2.7430 62368.09   4248.66   71012.97   5776.94   52183.39   6270.36   85.685  3.4984 73.379  4.4456 12.30668       5.657103  
1 1 1 -4  -7  28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -7  29 o 68.190  2.6573 44967.80   3492.68   47667.56   4875.91   42122.71   5005.43   70.168  3.6104 65.930  3.9494 4.238136       5.350905  
1 1 1 -4  -7  30 o 10.802  2.8408 1167.58    600.422   1160.85    820.619   1175.34    880.825   11.035  3.4607 11.191  3.5946 -0.1558533     4.989808  
1 1 1 -4  -7  31 o 42.003  2.3360 17088.24   1887.42   15426.28   2615.14   18895.16   2726.80   39.822  3.4340 44.118  3.2226 -4.296524      4.709324  
1 1 1 -4  -7  32 o 29.004  1.8553 8156.16    1033.77   9007.46    1793.24   7732.42    1265.16   30.385  3.0994 28.201  2.3442 2.183731       3.886041  
1 1 1 -4  -6  1  o 146.277 4.1726 206779.80  11775.23  206779.80  11775.23  0.0000     0.0000    146.277 4.1726 ?       ?      0.000000       4.172593  
1 1 1 -4  -6  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -6  3  o 220.587 5.8548 470183.09  24919.47  461975.00  35162.08  478465.69  35321.38  218.571 8.3455 222.448 8.2363 -3.876541      11.72531  
1 1 1 -4  -6  4  o 312.703 11.386 945448.00  68643.36  945448.00  68643.36  0.0000     0.0000    312.703 11.386 ?       ?      0.000000       11.38579  
1 1 1 -4  -6  5  o 242.370 9.0187 568013.31  42140.12  0.0000     0.0000    568013.31  42140.12  ?       ?      242.370 9.0187 0.000000       9.018728  
1 1 1 -4  -6  6  o 238.992 6.2700 551904.62  28913.96  526686.69  40839.89  577247.88  40941.31  233.372 9.0790 244.347 8.6899 -10.97534      12.56753  
1 1 1 -4  -6  7  o 246.770 6.4562 588413.62  30741.62  575354.62  43426.70  601531.12  43523.90  243.925 9.2354 249.427 9.0506 -5.501694      12.93078  
1 1 1 -4  -6  8  o 270.998 7.0299 709616.19  36760.33  694000.19  51934.51  725295.38  52039.55  267.901 10.056 273.890 9.8545 -5.989410      14.07956  
1 1 1 -4  -6  9  o 250.643 6.5405 607022.88  31631.72  584524.31  44678.64  629633.38  44789.58  245.857 9.4274 255.193 9.1028 -9.335617      13.10487  
1 1 1 -4  -6  10 o 152.889 6.0596 226065.59  17856.29  226065.59  17856.29  0.0000     0.0000    152.889 6.0596 ?       ?      0.000000       6.059628  
1 1 1 -4  -6  11 o 53.924  2.4065 28133.72   2499.81   26282.09   3493.18   30077.35   3578.90   52.054  3.4951 55.711  3.3418 -3.656975      4.835651  
1 1 1 -4  -6  12 o 153.756 4.3281 228459.50  12839.01  250250.00  18095.00  206367.30  18219.84  160.880 5.8337 146.048 6.4759 14.83243       8.716085  
1 1 1 -4  -6  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -6  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -6  15 o 215.921 5.7167 450500.91  23816.93  432518.69  33600.29  468659.50  33764.76  211.482 8.2428 220.164 7.9543 -8.681854      11.45488  
1 1 1 -4  -6  16 o 74.303  2.7024 53380.28   3871.29   42605.48   5408.69   64698.75   5543.46   66.289  4.2473 81.780  3.5182 -15.49062      5.515169  
1 1 1 -4  -6  17 o 57.689  2.2511 32184.71   2503.11   27255.50   3198.03   39980.21   4021.75   53.036  3.1364 64.264  3.2511 -11.22818      4.517355  
1 1 1 -4  -6  18 f 162.656 4.5118 255664.91  14158.96  261524.20  19927.51  249690.91  20121.48  164.452 6.2861 160.674 6.4980 3.777573       9.041008  
1 1 1 -4  -6  19 o 64.221  3.6964 39956.98   4565.06   0.0000     0.0000    39956.98   4565.06   ?       ?      64.221  3.6964 0.000000       3.696388  
1 1 1 -4  -6  20 o 187.992 5.0853 341505.41  18445.47  344749.69  25991.47  338213.59  26181.23  188.817 7.1407 187.012 7.2630 1.805725       10.18537  
1 1 1 -4  -6  21 o 41.418  1.8332 16596.55   1462.64   13335.50   2496.95   18300.01   1804.67   36.994  3.5381 43.480  2.1559 -6.486618      4.143211  
1 1 1 -4  -6  22 o 104.927 3.2888 106413.70  6655.95   106281.40  9338.54   106550.20  9489.12   104.811 4.6250 104.940 4.6941 -0.1296158     6.589806  
1 1 1 -4  -6  23 f 75.929  2.7653 55742.64   4048.06   56735.93   5664.27   54705.72   5787.37   76.557  3.8435 75.163  4.0015 1.393967       5.548317  
1 1 1 -4  -6  24 o 68.537  2.6484 45425.47   3498.86   45467.00   4890.29   45381.92   5008.08   68.519  3.7095 68.450  3.8035 0.6948090E-01  5.312888  
1 1 1 -4  -6  25 o 52.195  2.4257 26363.27   2438.45   24749.60   3403.05   28066.12   3495.81   50.505  3.5109 53.807  3.3813 -3.301235      4.874353  
1 1 1 -4  -6  26 o 32.544  1.7868 10257.55   1118.65   11591.76   1370.51   7594.36    1936.30   34.586  2.0612 27.800  3.6982 6.786249       4.233862  
1 1 1 -4  -6  27 o 20.259  3.3052 4065.93    1248.55   0.0000     0.0000    4065.93    1248.55   ?       ?      20.259  3.3052 0.000000       3.305150  
1 1 1 -4  -6  28 o 28.035  2.2580 7638.27    1212.16   8119.79    1714.79   7157.35    1713.71   28.829  3.1302 27.018  3.3565 1.810844       4.589611  
1 1 1 -4  -6  29 o 111.905 3.5419 121040.90  7644.79   128303.70  10990.58  114233.10  10640.64  115.164 4.9532 108.648 5.0854 6.516663       7.098989  
1 1 1 -4  -6  30 o 74.950  2.7525 54315.82   3977.34   49840.34   5548.85   59045.01   5703.97   71.731  4.0217 78.105  3.7929 -6.373878      5.528080  
1 1 1 -4  -6  31 o 49.099  2.4074 23334.33   2275.74   24640.45   3156.23   21920.02   3284.35   50.410  3.2595 47.509  3.6067 2.901550       4.861325  
1 1 1 -4  -6  32 o 73.699  2.7413 52520.24   3894.88   51444.26   5416.56   53672.23   5604.65   72.889  3.8618 74.452  3.9117 -1.563339      5.496807  
1 1 1 -4  -5  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -5  2  o 135.907 3.9418 178503.70  10334.85  178503.70  10334.85  0.0000     0.0000    135.907 3.9418 ?       ?      0.000000       3.941782  
1 1 1 -4  -5  3  o 278.511 7.2285 749509.38  38846.40  738293.38  54873.86  760777.12  55000.58  276.320 10.301 280.507 10.170 -4.186462      14.47543  
1 1 1 -4  -5  4  o 139.084 4.0209 186946.09  10788.86  200965.91  15211.78  172755.50  15304.14  144.161 5.4738 133.625 5.9454 10.53656       8.081502  
1 1 1 -4  -5  5  o 108.740 3.3786 114286.60  7086.45   124919.50  9994.67   103537.70  10049.06  113.649 4.5631 103.427 5.0463 10.22218       6.803455  
1 1 1 -4  -5  6  o 283.162 7.3240 774748.12  40017.57  743398.62  56553.18  806186.88  56633.68  277.265 10.581 288.768 10.171 -11.50287      14.67699  
1 1 1 -4  -5  7  o 330.673 8.4670 1056533.00 54025.88  1026137.00 76362.03  1086997.00 76446.30  325.762 12.159 335.308 11.824 -9.546417      16.96041  
1 1 1 -4  -5  8  o 203.056 5.4441 398422.19  21329.26  424025.19  30123.02  372679.09  30205.41  209.421 7.4601 196.295 7.9846 13.12642       10.92733  
1 1 1 -4  -5  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -5  10 o 200.148 5.3632 387093.81  20711.49  385233.50  29237.02  388967.69  29344.23  199.594 7.5989 200.561 7.5898 -0.9667664     10.74003  
1 1 1 -4  -5  11 o 63.605  2.5457 39127.61   3120.69   39465.43   4370.82   38776.32   4457.09   63.831  3.5598 63.264  3.6638 0.5674210      5.108344  
1 1 1 -4  -5  12 o 379.899 9.6510 1394496.00 70748.42  1352940.00 99980.53  1436172.00 100126.40 374.060 13.864 385.424 13.473 -11.36349      19.33201  
1 1 1 -4  -5  13 o 309.559 11.284 926535.38  67346.27  0.0000     0.0000    926535.38  67346.27  ?       ?      309.559 11.284 0.000000       11.28414  
1 1 1 -4  -5  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -5  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -5  16 o 17.862  2.1028 3123.57    711.496   3360.20    1168.44   2984.13    896.968   18.359  3.4214 17.365  2.7676 0.9945087      4.400590  
1 1 1 -4  -5  17 o 79.679  2.8005 61379.59   4302.66   56646.02   6013.73   66344.02   6158.63   76.483  4.0863 82.800  3.8621 -6.316605      5.622584  
1 1 1 -4  -5  18 o 403.658 14.494 1575382.00 112804.70 1575382.00 112804.70 0.0000     0.0000    403.658 14.494 ?       ?      0.000000       14.49405  
1 1 1 -4  -5  19 o 78.505  2.7827 59585.51   4212.12   54575.36   5885.95   64844.51   6030.35   75.069  4.0753 81.858  3.8252 -6.789581      5.589283  
1 1 1 -4  -5  20 o 114.444 3.4637 126585.90  7646.51   119828.30  10732.00  133553.50  10897.49  111.286 5.0064 117.507 4.8123 -6.220978      6.944207  
1 1 1 -4  -5  21 o 106.097 3.3020 108798.50  6757.38   103650.70  9481.33   114112.60  9633.25   103.497 4.7564 108.612 4.6031 -5.114754      6.619030  
1 1 1 -4  -5  22 o 145.528 4.1429 204666.30  11631.68  212990.80  16366.54  196170.50  16534.10  148.408 5.7211 142.406 6.0257 6.002151       8.309041  
1 1 1 -4  -5  23 o 119.485 3.5779 137980.59  8246.86   132978.09  11586.61  143116.91  11740.57  117.240 5.1298 121.640 5.0085 -4.400635      7.169438  
1 1 1 -4  -5  24 o 111.160 3.4188 119428.00  7330.62   121873.00  10293.49  116911.90  10442.23  112.244 4.7594 109.924 4.9315 2.320099       6.853600  
1 1 1 -4  -5  25 o 32.669  3.2298 10406.18   2011.07   10406.18   2011.07   0.0000     0.0000    32.669  3.2298 ?       ?      0.000000       3.229827  
1 1 1 -4  -5  26 o 70.801  3.8379 48545.71   5228.01   0.0000     0.0000    48545.71   5228.01   ?       ?      70.801  3.8379 0.000000       3.837909  
1 1 1 -4  -5  27 o 54.501  2.1082 28725.25   2214.79   29771.22   3580.90   28077.23   2818.58   55.424  3.3613 53.855  2.7188 1.569611       4.323242  
1 1 1 -4  -5  28 o 27.286  2.2029 7236.10    1150.95   5703.09    1601.12   8875.25    1655.63   24.044  3.5553 30.181  2.8753 -6.136940      4.572422  
1 1 1 -4  -5  29 o 74.191  2.7417 53222.90   3921.51   51168.93   5475.95   55385.20   5618.50   72.690  3.9153 75.637  3.8592 -2.946754      5.497510  
1 1 1 -4  -5  30 o 7.9018  2.8109 514.812    539.390   833.421    777.897   219.771    748.574   9.7960  3.3838 7.7996  3.1712 1.996347       4.637511  
1 1 1 -4  -5  31 o 25.073  2.3169 6122.27    1109.21   6536.08    1530.93   5665.00    1609.33   25.828  3.1333 23.957  3.5888 1.870934       4.764122  
1 1 1 -4  -4  1  o 60.478  2.5586 35380.82   2981.58   35380.82   2981.58   0.0000     0.0000    60.478  2.5586 ?       ?      0.000000       2.558603  
1 1 1 -4  -4  2  o 141.501 4.0706 193499.00  11112.00  193499.00  11112.00  0.0000     0.0000    141.501 4.0706 ?       ?      0.000000       4.070560  
1 1 1 -4  -4  3  f 48.367  2.3900 22644.66   2225.50   17866.56   3124.45   27565.36   3170.73   42.845  3.8159 53.340  3.0913 -10.49463      4.910956  
1 1 1 -4  -4  4  o 86.138  2.9640 71730.75   4923.33   73321.96   6925.28   70104.74   7000.60   87.042  4.1316 85.099  4.2734 1.942436       5.944073  
1 1 1 -4  -4  5  f 244.426 9.0747 577689.12  42761.61  577689.12  42761.61  0.0000     0.0000    244.426 9.0747 ?       ?      0.000000       9.074670  
1 1 1 -4  -4  6  o 156.508 6.2230 236898.00  18771.66  0.0000     0.0000    236898.00  18771.66  ?       ?      156.508 6.2230 0.000000       6.223028  
1 1 1 -4  -4  7  o 177.257 4.8476 303620.81  16578.67  304475.91  23413.72  302761.09  23477.98  177.441 6.8455 176.938 6.8840 0.5026398      9.708206  
1 1 1 -4  -4  8  o 342.321 12.394 1133018.00 81801.50  1133018.00 81801.50  0.0000     0.0000    342.321 12.394 ?       ?      0.000000       12.39410  
1 1 1 -4  -4  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -4  10 o 207.469 5.5300 415925.50  22137.05  404659.81  31260.57  427257.69  31352.66  204.559 7.9281 210.209 7.7363 -5.649612      11.07728  
1 1 1 -4  -4  11 o 146.849 4.1579 208396.09  11779.66  206479.30  16607.03  210337.00  16711.38  146.112 5.8975 147.473 5.8795 -1.361557      8.327639  
1 1 1 -4  -4  12 o 423.248 15.180 1731998.00 123877.50 1731998.00 123877.50 0.0000     0.0000    423.248 15.180 ?       ?      0.000000       15.18001  
1 1 1 -4  -4  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -4  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -4  15 o 257.908 9.5031 643158.31  47251.43  643158.31  47251.43  0.0000     0.0000    257.908 9.5031 ?       ?      0.000000       9.503074  
1 1 1 -4  -4  16 o 36.039  2.2512 12590.46   1558.99   9420.52    2173.30   15950.75   2237.60   31.015  3.7014 40.542  2.8766 -9.526800      4.687807  
1 1 1 -4  -4  17 f 197.545 5.2944 377087.81  20180.03  371524.41  28448.07  382722.69  28630.55  196.008 7.5294 198.947 7.4651 -2.938736      10.60276  
1 1 1 -4  -4  18 o 89.712  2.9468 77798.09   5098.48   67654.18   7069.04   88795.67   7360.48   83.589  4.3945 95.812  3.9866 -12.22331      5.933377  
1 1 1 -4  -4  19 o 147.500 4.3785 210263.70  12458.54  216989.41  16670.31  201754.59  18750.65  149.795 5.7734 144.391 6.7429 5.404358       8.876890  
1 1 1 -4  -4  20 o 79.770  2.8220 61520.53   4340.47   64231.29   6072.02   58688.00   6206.91   81.467  3.8705 77.850  4.1434 3.617058       5.669912  
1 1 1 -4  -4  21 o 172.157 5.0216 286428.59  16677.56  276710.81  25335.05  293859.91  22154.82  169.104 7.7786 174.325 6.5927 -5.220993      10.19659  
1 1 1 -4  -4  22 o 84.555  2.9044 69118.23   4735.72   68037.48   6631.90   70242.71   6764.71   83.840  4.1085 85.191  4.1240 -1.350349      5.821244  
1 1 1 -4  -4  23 o 101.145 3.2158 98883.53   6273.46   98812.51   8802.65   98956.84   8943.03   101.058 4.5218 101.129 4.5911 -0.7080841E-01 6.443968  
1 1 1 -4  -4  24 o 31.164  3.0926 9470.54    1836.74   9470.54    1836.74   0.0000     0.0000    31.164  3.0926 ?       ?      0.000000       3.092566  
1 1 1 -4  -4  25 o 115.506 4.9953 129067.80  11116.55  0.0000     0.0000    129067.80  11116.55  ?       ?      115.506 4.9953 0.000000       4.995341  
1 1 1 -4  -4  26 o 85.504  2.9207 70676.79   4815.69   69117.48   6741.92   72301.13   6881.06   84.503  4.1439 86.432  4.1344 -1.929291      5.853619  
1 1 1 -4  -4  27 o 40.954  2.2737 16245.01   1791.17   14178.49   2490.13   18460.60   2578.38   38.167  3.4144 43.616  3.0809 -5.448975      4.598930  
1 1 1 -4  -4  28 o 48.749  2.3605 23001.52   2215.66   20528.29   3083.95   25640.03   3185.33   45.975  3.4997 51.429  3.2233 -5.453987      4.757929  
1 1 1 -4  -4  29 o 19.165  2.4212 3603.01    876.156   3982.85    1214.70   3191.08    1264.97   20.054  3.2474 17.841  3.7886 2.212837       4.989889  
1 1 1 -4  -4  30 o 50.692  2.4054 24869.25   2348.16   21330.39   3255.93   28704.88   3389.70   46.860  3.6260 54.426  3.2396 -7.566349      4.862417  
1 1 1 -4  -4  31 o 46.487  2.3632 20920.98   2114.62   18241.18   2922.62   23865.13   3063.39   43.321  3.5238 49.610  3.2147 -6.289730      4.769878  
1 1 1 -4  -3  1  o 210.264 7.9426 427513.19  32194.13  427513.19  32194.13  0.0000     0.0000    210.264 7.9426 ?       ?      0.000000       7.942607  
1 1 1 -4  -3  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -3  3  o 83.554  2.9105 67492.89   4689.18   67492.89   4689.18   0.0000     0.0000    83.554  2.9105 ?       ?      0.000000       2.910485  
1 1 1 -4  -3  4  o 36.662  2.2625 13027.95   1594.08   10815.08   2234.94   15319.48   2274.32   33.280  3.5312 39.719  2.9869 -6.438877      4.625030  
1 1 1 -4  -3  5  o 47.067  3.3589 21500.18   3033.09   0.0000     0.0000    21500.18   3033.09   ?       ?      47.067  3.3589 0.000000       3.358938  
1 1 1 -4  -3  6  o 208.320 5.5609 419343.31  22351.87  407682.69  31579.07  431050.19  31641.65  205.321 7.9793 211.140 7.7732 -5.818634      11.13966  
1 1 1 -4  -3  7  o 225.918 5.9712 493178.41  26029.30  485793.69  36777.18  500590.41  36844.91  224.137 8.5119 227.534 8.3994 -3.396927      11.95834  
1 1 1 -4  -3  8  o 331.091 12.011 1059904.00 76671.29  1059904.00 76671.29  0.0000     0.0000    331.091 12.011 ?       ?      0.000000       12.01090  
1 1 1 -4  -3  9  o 216.577 5.7465 453240.50  24013.65  444104.50  33923.80  462416.09  33997.18  214.301 8.2121 218.686 8.0637 -4.385361      11.50924  
1 1 1 -4  -3  10 o 252.138 6.5822 614287.12  32023.57  604472.88  45246.72  624137.31  45329.74  250.025 9.3874 254.069 9.2540 -4.044846      13.18179  
1 1 1 -4  -3  11 o 276.952 7.1740 741141.62  38338.22  735588.31  54169.01  746715.12  54267.98  275.817 10.187 277.901 10.129 -2.083191      14.36540  
1 1 1 -4  -3  12 o 233.354 6.1347 526174.12  27622.56  518893.91  39004.81  533498.81  39123.87  231.649 8.7345 234.895 8.6393 -3.245483      12.28530  
1 1 1 -4  -3  13 f 203.021 7.7048 398570.81  30153.99  0.0000     0.0000    398570.81  30153.99  ?       ?      203.021 7.7048 0.000000       7.704840  
1 1 1 -4  -3  14 f 150.142 6.0153 218023.41  17406.47  0.0000     0.0000    218023.41  17406.47  ?       ?      150.142 6.0153 0.000000       6.015304  
1 1 1 -4  -3  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -3  16 o 58.694  2.4908 33325.18   2816.91   37776.72   3937.96   28660.57   4031.11   62.462  3.2760 54.343  3.8663 8.118660       5.067594  
1 1 1 -4  -3  17 o 27.064  2.2357 7120.85    1158.07   5003.55    1611.31   9383.14    1665.56   22.447  3.8560 31.046  2.8083 -8.599415      4.770211  
1 1 1 -4  -3  18 o 152.700 4.4846 225347.41  13210.50  207040.00  19820.45  239980.91  17720.38  146.260 7.0378 157.540 5.8345 -11.28015      9.141748  
1 1 1 -4  -3  19 o 211.189 5.6299 430971.59  22941.04  447902.19  32349.66  413843.00  32538.22  215.232 7.7956 206.862 8.1609 8.370300       11.28591  
1 1 1 -4  -3  20 o 140.080 4.0212 189630.09  10867.13  199783.59  15286.15  179255.00  15452.08  143.734 5.5172 136.122 5.8919 7.611984       8.071792  
1 1 1 -4  -3  21 o 168.479 4.6476 274297.31  15107.42  283288.91  21282.67  265165.00  21448.53  171.162 6.4501 165.577 6.7216 5.584518       9.315766  
1 1 1 -4  -3  22 f 61.979  2.5402 37155.50   3034.06   40179.54   4252.45   34019.83   4330.23   64.415  3.4308 59.234  3.8055 5.180977       5.123677  
1 1 1 -4  -3  23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -3  24 o 98.528  3.1630 93835.91   6010.79   95916.23   8431.13   91685.64   8571.69   99.569  4.3955 97.336  4.5728 2.233162       6.342744  
1 1 1 -4  -3  25 o 164.083 4.5453 260170.70  14389.34  259995.91  20266.36  260348.30  20433.89  163.965 6.4126 164.074 6.4615 -0.1093292     9.103381  
1 1 1 -4  -3  26 o 45.765  2.3259 20276.00   2048.92   21877.04   2852.52   18569.59   2944.90   47.496  3.1273 43.712  3.5182 3.783936       4.707204  
1 1 1 -4  -3  27 o 71.346  2.6877 49221.21   3696.53   51762.05   5163.78   46550.61   5294.01   73.124  3.6683 69.319  3.9712 3.805176       5.406222  
1 1 1 -4  -3  28 o 12.859  2.4637 1650.54    589.558   1557.66    825.889   1747.05    841.861   12.490  3.3536 13.194  3.3099 -0.7040358     4.711926  
1 1 1 -4  -3  29 o 63.955  2.5854 39560.43   3186.67   42422.30   4447.33   36540.66   4568.36   66.190  3.4915 61.394  3.8728 4.796211       5.214322  
1 1 1 -4  -3  30 o 47.651  2.3729 21979.81   2176.75   19809.56   3013.09   24348.93   3148.11   45.160  3.4817 50.109  3.2710 -4.949463      4.777249  
1 1 1 -4  -3  31 o 67.382  2.6483 43908.80   3439.47   47928.20   4775.13   39575.04   4958.35   70.364  3.5252 63.892  4.0392 6.472401       5.361172  
1 1 1 -4  -2  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -2  2  o 167.831 4.6383 272191.50  15019.04  266756.31  21226.95  277640.31  21253.34  166.078 6.6316 169.442 6.5070 -3.364334      9.290868  
1 1 1 -4  -2  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -2  4  o 110.327 3.4449 117648.20  7330.93   130872.90  10330.42  104232.00  10404.98  116.328 4.6075 103.766 5.2089 12.56233       6.954267  
1 1 1 -4  -2  5  o 139.462 5.6963 188121.30  15309.53  188121.30  15309.53  0.0000     0.0000    139.462 5.6963 ?       ?      0.000000       5.696260  
1 1 1 -4  -2  6  o 264.694 9.7574 677453.31  49792.53  677453.31  49792.53  0.0000     0.0000    264.694 9.7574 ?       ?      0.000000       9.757384  
1 1 1 -4  -2  7  o 144.660 5.8544 202398.80  16321.54  0.0000     0.0000    202398.80  16321.54  ?       ?      144.660 5.8544 0.000000       5.854379  
1 1 1 -4  -2  8  o 79.658  2.8184 61348.43   4328.88   56407.82   6098.61   66365.42   6145.58   76.318  4.1535 82.814  3.8532 -6.495453      5.665581  
1 1 1 -4  -2  9  o 167.715 4.6252 271816.50  14966.59  263598.00  21132.32  280087.59  21199.76  165.090 6.6418 170.190 6.4618 -5.100372      9.266541  
1 1 1 -4  -2  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -2  11 o 101.120 3.2083 98835.63   6257.35   102194.40  8814.23   95423.00   8884.65   102.780 4.4512 99.301  4.6458 3.478943       6.434063  
1 1 1 -4  -2  12 o 263.175 9.7062 669697.00  49246.86  0.0000     0.0000    669697.00  49246.86  ?       ?      263.175 9.7062 0.000000       9.706203  
1 1 1 -4  -2  13 o 205.225 5.4939 406977.41  21754.36  436384.69  30707.43  377347.31  30823.52  212.454 7.4960 197.518 8.0978 14.93617       11.03472  
1 1 1 -4  -2  14 o 176.332 4.8187 300460.41  16394.10  305426.19  23132.06  295449.19  23237.81  177.722 6.7520 174.785 6.8979 2.936783       9.652503  
1 1 1 -4  -2  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -2  16 o 72.631  3.7775 51076.27   5280.36   51076.27   5280.36   0.0000     0.0000    72.631  3.7775 ?       ?      0.000000       3.777509  
1 1 1 -4  -2  17 o 232.663 6.1208 523065.00  27478.15  526377.00  38773.18  519723.09  38947.36  233.320 8.6198 231.835 8.7145 1.484940       12.25737  
1 1 1 -4  -2  18 o 93.109  3.0514 83801.31   5479.45   86882.39   7677.47   80602.48   7822.80   94.763  4.2056 91.255  4.4523 3.507690       6.124598  
1 1 1 -4  -2  19 o 81.545  4.0693 64367.90   6388.06   0.0000     0.0000    64367.90   6388.06   ?       ?      81.545  4.0693 0.000000       4.069295  
1 1 1 -4  -2  20 o 42.641  2.3040 17608.26   1890.25   15832.51   2637.49   19483.60   2710.44   40.348  3.4169 44.809  3.1523 -4.460613      4.648921  
1 1 1 -4  -2  21 o 84.941  2.9136 69749.69   4772.40   76578.88   6695.25   62695.91   6804.45   88.969  3.9063 80.459  4.3959 8.509933       5.880678  
1 1 1 -4  -2  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -2  23 o 123.296 3.9263 146940.30  9337.09   151072.00  13198.40  142800.80  13210.88  124.961 5.4825 121.478 5.6467 3.483276       7.870363  
1 1 1 -4  -2  24 o 127.005 3.7366 155888.70  9154.93   156727.09  12871.69  155030.41  13023.71  127.293 5.2473 126.597 5.3390 0.6959076      7.485899  
1 1 1 -4  -2  25 o 124.626 3.6922 150107.00  8876.64   153354.09  12475.49  146777.41  12632.91  125.918 5.1411 123.176 5.3232 2.741974       7.400523  
1 1 1 -4  -2  26 o 73.609  3.9003 52466.30   5524.61   0.0000     0.0000    52466.30   5524.61   ?       ?      73.609  3.9003 0.000000       3.900258  
1 1 1 -4  -2  27 o 24.163  2.2078 5684.88    1018.88   6342.24    1417.26   4981.73    1465.79   25.460  2.9362 22.448  3.4950 3.012180       4.564647  
1 1 1 -4  -2  28 o 64.538  2.5741 40282.36   3201.77   37795.27   4461.01   42924.61   4598.06   62.453  3.7155 66.577  3.5895 -4.124054      5.166179  
1 1 1 -4  -2  29 o 20.713  2.2352 4190.93    879.979   4324.41    1220.53   4046.42    1269.90   20.934  3.1136 20.199  3.3744 0.7353668      4.591426  
1 1 1 -4  -2  30 o 56.046  2.4779 30390.28   2675.34   28787.17   3695.57   32155.57   3878.01   54.487  3.5311 57.601  3.5028 -3.113979      4.973721  
1 1 1 -4  -2  31 o 70.381  2.6800 47900.72   3636.05   47303.36   5043.27   48547.35   5247.10   69.891  3.7502 70.801  3.8520 -0.9101868     5.376054  
1 1 1 -4  -1  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -1  2  o 51.628  2.3933 25792.81   2379.72   25209.83   3353.77   26383.96   3377.21   50.981  3.4263 52.163  3.3705 -1.182560      4.806232  
1 1 1 -4  -1  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -1  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -1  5  o 69.250  2.6901 46376.66   3590.77   50385.79   5041.87   42250.13   5115.16   72.145  3.6304 66.025  4.0309 6.120117       5.424729  
1 1 1 -4  -1  6  o 96.285  4.4682 89712.06   8285.75   0.0000     0.0000    89712.06   8285.75   ?       ?      96.285  4.4682 0.000000       4.468166  
1 1 1 -4  -1  7  o 178.760 4.8812 308791.50  16835.45  299895.91  23776.87  317735.19  23841.11  176.093 7.0057 181.270 6.8226 -5.176819      9.778901  
1 1 1 -4  -1  8  o 200.237 7.6219 387718.69  29420.13  0.0000     0.0000    387718.69  29420.13  ?       ?      200.237 7.6219 0.000000       7.621920  
1 1 1 -4  -1  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -1  10 o 110.842 3.4066 118745.70  7283.42   123462.60  10267.64  113968.30  10333.29  112.977 4.7164 108.528 4.9432 4.448845       6.832229  
1 1 1 -4  -1  11 o 305.174 7.8524 899874.31  46240.06  891766.69  65348.23  908004.31  65438.50  303.691 11.161 306.451 11.075 -2.759186      15.72374  
1 1 1 -4  -1  12 o 128.502 3.7605 159584.80  9322.18   155889.70  13137.16  163332.59  13230.45  126.946 5.3707 129.951 5.2829 -3.004066      7.533520  
1 1 1 -4  -1  13 o 132.048 3.8388 168512.50  9779.13   173070.20  13778.95  163886.91  13881.17  133.772 5.3444 130.161 5.5349 3.611206       7.693975  
1 1 1 -4  -1  14 o 248.019 6.4872 594382.88  31045.66  601782.88  43849.89  586945.50  43960.72  249.477 9.1167 246.373 9.2558 3.104034       12.99174  
1 1 1 -4  -1  15 o 73.789  3.8741 52720.87   5501.43   0.0000     0.0000    52720.87   5501.43   ?       ?      73.789  3.8741 0.000000       3.874149  
1 1 1 -4  -1  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  -1  17 o 296.872 7.6424 851582.69  43779.44  838584.88  61826.53  864653.88  62000.79  294.494 10.890 299.048 10.753 -4.553528      15.30410  
1 1 1 -4  -1  18 o 96.836  3.1301 90642.23   5846.00   100908.30  8196.53   80012.77   8340.33   102.142 4.1640 90.904  4.7675 11.23763       6.329915  
1 1 1 -4  -1  19 o 138.352 3.9695 184980.00  10595.08  186016.09  14901.71  183920.70  15067.07  138.684 5.5753 137.895 5.6699 0.7884674      7.951858  
1 1 1 -4  -1  20 o 37.747  3.1941 13856.98   2306.58   13856.98   2306.58   0.0000     0.0000    37.747  3.1941 ?       ?      0.000000       3.194075  
1 1 1 -4  -1  21 o 19.196  3.2693 3658.01    1168.61   0.0000     0.0000    3658.01    1168.61   ?       ?      19.196  3.2693 0.000000       3.269287  
1 1 1 -4  -1  22 o 39.830  3.2520 15420.59   2479.64   0.0000     0.0000    15420.59   2479.64   ?       ?      39.830  3.2520 0.000000       3.251953  
1 1 1 -4  -1  23 o 129.398 3.7813 161817.70  9439.21   158502.70  13273.13  165209.70  13426.31  128.007 5.3812 130.694 5.3307 -2.686966      7.574520  
1 1 1 -4  -1  24 o 105.653 3.2969 107891.20  6718.68   106309.70  9427.31   109523.60  9577.78   104.823 4.6687 106.398 4.6726 -1.575600      6.605285  
1 1 1 -4  -1  25 o 37.623  2.2342 13716.16   1616.04   12373.28   2244.66   15161.22   2328.49   35.644  3.2982 39.505  3.0763 -3.860821      4.510195  
1 1 1 -4  -1  26 o 35.777  2.2258 12407.42   1530.26   11597.31   2124.87   13280.28   2205.62   34.506  3.2261 36.954  3.1197 -2.448467      4.487781  
1 1 1 -4  -1  27 o 64.120  2.5704 39762.89   3176.47   40117.07   4428.56   39387.58   4558.67   64.357  3.5773 63.759  3.7184 0.5977173      5.159768  
1 1 1 -4  -1  28 f 59.102  2.4940 33788.84   2840.21   31952.13   3949.74   35755.51   4087.10   57.413  3.5801 60.751  3.4984 -3.338287      5.005626  
1 1 1 -4  -1  29 o 104.200 3.2754 104944.80  6583.03   101694.60  9209.06   108341.30  9413.93   102.518 4.6636 105.824 4.6175 -3.305954      6.562809  
1 1 1 -4  -1  30 o 72.644  2.7276 51028.02   3819.75   57113.05   5314.73   44526.46   5493.60   76.823  3.5922 67.775  4.2181 9.048370       5.540422  
1 1 1 -4  0   1  o 93.303  3.0850 84152.39   5551.15   88464.15   7841.52   79820.82   7859.52   95.621  4.2570 90.809  4.4956 4.812584       6.191375  
1 1 1 -4  0   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  0   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  0   4  o 163.398 4.5523 258004.50  14351.11  258004.50  14351.11  0.0000     0.0000    163.398 4.5523 ?       ?      0.000000       4.552330  
1 1 1 -4  0   5  o 85.210  4.1745 70277.71   6848.54   70277.71   6848.54   0.0000     0.0000    85.210  4.1745 ?       ?      0.000000       4.174491  
1 1 1 -4  0   6  o 138.624 4.0128 185710.91  10731.38  184453.70  15125.35  186985.20  15228.09  138.094 5.6837 139.040 5.6832 -0.9460297     8.037569  
1 1 1 -4  0   7  f 53.109  2.4219 27292.55   2477.46   29077.03   3478.65   25455.81   3529.22   54.776  3.3038 51.219  3.5907 3.556782       4.879398  
1 1 1 -4  0   8  o 233.201 8.6950 525851.81  39090.34  525851.81  39090.34  0.0000     0.0000    233.201 8.6950 ?       ?      0.000000       8.695024  
1 1 1 -4  0   9  o 27.741  2.1589 7476.00    1147.50   6920.86    1609.35   8050.11    1636.61   26.580  3.1994 28.718  2.9949 -2.137655      4.382464  
1 1 1 -4  0   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  0   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  0   12 o 106.120 3.2965 108846.30  6747.70   99030.97   9497.64   118850.00  9588.38   101.154 4.8762 110.852 4.4882 -9.698456      6.627333  
1 1 1 -4  0   13 o 79.825  4.0094 61683.84   6161.04   0.0000     0.0000    61683.84   6161.04   ?       ?      79.825  4.0094 0.000000       4.009387  
1 1 1 -4  0   14 o 103.518 3.2565 103576.70  6502.05   112376.90  9149.96   94599.85   9241.30   107.789 4.4048 98.860  4.8552 8.929108       6.555603  
1 1 1 -4  0   15 o 114.449 3.4815 126597.20  7686.01   141360.80  10819.89  111558.70  10920.11  120.905 4.6425 107.356 5.2833 13.54907       7.033255  
1 1 1 -4  0   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  0   17 o 122.723 5.1170 145683.00  12100.83  145683.00  12100.83  0.0000     0.0000    122.723 5.1170 ?       ?      0.000000       5.116957  
1 1 1 -4  0   18 o 201.067 5.3658 390653.59  20817.08  375051.50  29349.38  406449.59  29531.05  196.930 7.7322 205.029 7.4707 -8.099365      10.75165  
1 1 1 -4  0   19 o 112.522 5.0784 122505.40  11007.02  122505.40  11007.02  0.0000     0.0000    112.522 5.0784 ?       ?      0.000000       5.078376  
1 1 1 -4  0   20 o 29.453  3.1651 8472.90    1772.06   0.0000     0.0000    8472.90    1772.06   ?       ?      29.453  3.1651 0.000000       3.165092  
1 1 1 -4  0   21 o 97.228  3.1335 91376.69   5876.03   95457.45   8242.49   87159.50   8379.13   99.334  4.3069 94.897  4.5857 4.437157       6.291107  
1 1 1 -4  0   22 o 179.155 4.8956 310158.59  16922.29  327468.69  23851.36  292613.09  24012.94  184.033 6.7223 173.932 7.1642 10.10112       9.824207  
1 1 1 -4  0   23 o 135.100 3.9039 176388.20  10174.77  174084.00  14309.48  178744.50  14470.48  134.156 5.5350 135.943 5.5233 -1.787430      7.819415  
1 1 1 -4  0   24 f 49.946  2.3654 24141.89   2275.09   25473.78   3167.84   22723.17   3269.48   51.262  3.2161 48.382  3.5233 2.879539       4.770444  
1 1 1 -4  0   25 o 38.033  2.2368 14015.97   1635.64   12275.72   2271.25   15890.83   2357.45   35.497  3.3529 40.453  3.0398 -4.955730      4.525751  
1 1 1 -4  0   26 o 54.923  2.4434 29186.00   2585.25   32784.93   3600.94   25357.84   3713.85   58.180  3.2174 51.105  3.7899 7.074841       4.971448  
1 1 1 -4  0   27 o 50.768  2.3940 24942.89   2340.58   28759.28   3253.90   20851.04   3369.29   54.486  3.1052 46.313  3.8005 8.172611       4.907730  
1 1 1 -4  0   28 o 38.498  2.2665 14360.74   1677.63   16876.76   2322.00   11613.14   2426.51   41.706  2.9010 34.482  3.7018 7.224255       4.703094  
1 1 1 -4  0   29 o 55.685  2.4589 30000.32   2637.81   33091.23   3654.75   26639.49   3810.99   58.450  3.2505 52.388  3.7925 6.062656       4.994942  
1 1 1 -4  0   30 o 56.627  2.4784 31022.39   2703.72   35726.73   3738.56   25864.07   3914.81   60.743  3.1983 51.603  3.9585 9.139969       5.089090  
1 1 1 -4  1   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  1   2  o 62.326  2.5513 37571.78   3064.37   31101.58   4330.23   44062.59   4337.12   56.613  3.9861 67.469  3.3390 -10.85578      5.199821  
1 1 1 -4  1   3  o 61.459  2.5313 36535.18   2997.96   31911.73   4228.42   41208.50   4251.17   57.359  3.8393 65.239  3.3858 -7.879921      5.118956  
1 1 1 -4  1   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  1   5  o 79.132  2.8284 60541.52   4315.37   60541.52   4315.37   0.0000     0.0000    79.132  2.8284 ?       ?      0.000000       2.828378  
1 1 1 -4  1   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  1   7  o 144.771 4.1448 202543.09  11576.24  208011.70  16306.43  196986.59  16436.91  146.659 5.7686 142.705 5.9774 3.954300       8.307001  
1 1 1 -4  1   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  1   9  o 148.314 4.1995 212574.70  12016.37  206042.91  16956.70  219163.91  17030.98  145.952 6.0289 150.541 5.8693 -4.589432      8.414080  
1 1 1 -4  1   10 o 172.882 4.7416 288818.31  15815.95  279141.81  22321.05  298575.09  22413.49  169.888 6.8172 175.719 6.6166 -5.831039      9.500195  
1 1 1 -4  1   11 o 38.096  2.2363 14062.15   1638.01   13714.83   2287.65   14427.57   2346.46   37.553  3.1844 38.523  3.1824 -0.9704323     4.502011  
1 1 1 -4  1   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  1   13 o 102.740 3.2347 102025.50  6410.14   101574.30  9011.09   102487.70  9120.51   102.462 4.5654 102.921 4.6003 -0.4590378     6.481168  
1 1 1 -4  1   14 o 103.550 3.2462 103639.50  6483.53   98031.07   9117.57   109376.60  9221.51   100.649 4.7037 106.334 4.5007 -5.685638      6.510123  
1 1 1 -4  1   15 o 77.426  2.7738 57960.56   4140.84   66696.63   5807.22   48924.45   5906.10   83.030  3.6304 71.049  4.3249 11.98111       5.646606  
1 1 1 -4  1   16 o 187.676 7.2057 340609.81  26067.83  0.0000     0.0000    340609.81  26067.83  ?       ?      187.676 7.2057 0.000000       7.205662  
1 1 1 -4  1   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  1   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  1   19 o 178.199 4.8527 306854.31  16684.57  304540.09  23508.30  309203.09  23683.78  177.458 6.8725 178.814 6.8711 -1.355530      9.718236  
1 1 1 -4  1   20 o 79.099  2.7932 60489.91   4260.15   60207.45   5961.11   60784.75   6090.50   78.866  3.9262 79.240  3.9928 -0.3748093     5.599810  
1 1 1 -4  1   21 o 104.767 3.2825 106089.10  6633.19   111106.90  9310.12   100916.10  9453.02   107.173 4.5083 102.117 4.8069 5.055908       6.590175  
1 1 1 -4  1   22 o 91.414  3.0217 80779.96   5327.19   81230.08   7464.02   80312.62   7605.53   91.621  4.2298 91.096  4.3356 0.5249557      6.057104  
1 1 1 -4  1   23 o 87.572  2.9517 74135.07   4984.72   73995.92   6977.92   74280.09   7123.25   87.441  4.1440 87.606  4.2228 -0.1643524     5.916440  
1 1 1 -4  1   24 o 103.227 3.2461 102994.80  6463.14   98468.41   9061.28   107682.50  9221.35   100.875 4.6639 105.505 4.5364 -4.629333      6.506223  
1 1 1 -4  1   25 o 70.641  2.6729 48253.58   3639.78   51610.55   5079.85   44711.85   5217.77   73.019  3.6135 67.930  3.9950 5.089378       5.386800  
1 1 1 -4  1   26 o 84.945  2.9242 69757.73   4789.96   75421.51   6693.02   63811.19   6858.06   88.291  3.9352 81.173  4.3911 7.117615       5.896438  
1 1 1 -4  1   27 o 84.772  2.9155 69472.88   4765.92   71806.35   6654.22   67015.03   6829.25   86.141  4.0110 83.199  4.2646 2.942589       5.854462  
1 1 1 -4  1   28 o 21.405  2.2058 4471.12    898.784   3770.01    1233.38   5264.99    1312.44   19.476  3.4029 23.157  3.0056 -3.680439      4.540225  
1 1 1 -4  1   29 o 56.785  2.4676 31194.71   2699.58   32977.15   3732.42   29239.34   3909.28   58.345  3.3263 54.903  3.7088 3.441887       4.981881  
1 1 1 -4  1   30 o 31.990  2.2344 9929.96    1371.70   8238.84    1891.15   11807.39   1992.59   29.007  3.4431 34.840  2.9904 -5.833839      4.560358  
1 1 1 -4  2   1  o 106.417 4.7205 109566.70  9677.16   109566.70  9677.16   0.0000     0.0000    106.417 4.7205 ?       ?      0.000000       4.720498  
1 1 1 -4  2   2  o 125.355 3.7222 151867.80  9001.02   126734.50  12727.09  177019.09  12731.65  114.418 5.7785 135.309 4.8802 -20.89135      7.563550  
1 1 1 -4  2   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  2   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  2   5  o 101.332 3.2443 99251.27   6340.74   99251.27   6340.74   0.0000     0.0000    101.332 3.2443 ?       ?      0.000000       3.244327  
1 1 1 -4  2   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  2   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  2   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  2   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  2   10 o 189.813 5.1309 348152.09  18790.98  342528.50  26518.48  353823.31  26630.81  188.201 7.3101 191.286 7.2219 -3.085739      10.27588  
1 1 1 -4  2   11 o 96.866  3.1248 90697.53   5837.86   83862.28   8208.23   97694.19   8304.58   93.080  4.5803 100.494 4.2889 -7.413406      6.274899  
1 1 1 -4  2   12 o 223.221 8.3769 481814.31  36047.63  0.0000     0.0000    481814.31  36047.63  ?       ?      223.221 8.3769 0.000000       8.376908  
1 1 1 -4  2   13 o 147.618 4.1817 210583.50  11909.06  217320.41  16773.42  203735.30  16911.35  149.908 5.8048 145.130 6.0471 4.778244       8.382294  
1 1 1 -4  2   14 o 117.966 3.5318 134493.00  8037.04   123779.10  11299.50  145463.09  11433.87  113.101 5.1870 122.642 4.8370 -9.540688      7.092396  
1 1 1 -4  2   15 o 235.721 6.2022 536906.38  28209.55  550616.69  39815.19  523086.50  39973.94  238.638 8.6536 232.578 8.9163 6.060257       12.42521  
1 1 1 -4  2   16 o 223.607 8.3443 483476.00  35970.32  483476.00  35970.32  0.0000     0.0000    223.607 8.3443 ?       ?      0.000000       8.344334  
1 1 1 -4  2   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  2   18 o 137.450 5.5583 182725.80  14723.92  182725.80  14723.92  0.0000     0.0000    137.450 5.5583 ?       ?      0.000000       5.558341  
1 1 1 -4  2   19 o 130.941 3.8110 165698.80  9626.79   165419.09  13530.35  165985.59  13699.90  130.776 5.3688 130.997 5.4271 -0.2216949     7.633944  
1 1 1 -4  2   20 o 40.053  2.2552 15540.06   1737.42   17093.93   2409.19   13856.18   2507.95   41.968  2.9921 37.721  3.4821 4.247524       4.591031  
1 1 1 -4  2   21 o 69.935  2.6479 47294.82   3569.83   49147.32   4985.17   45345.09   5114.32   71.250  3.6350 68.417  3.8867 2.832870       5.321620  
1 1 1 -4  2   22 o 54.023  2.4119 28237.05   2509.98   29431.10   3493.48   26962.99   3608.62   55.110  3.2976 52.722  3.5652 2.387417       4.856365  
1 1 1 -4  2   23 o 44.302  2.2950 19002.82   1956.86   19451.72   2718.24   18519.90   2819.35   44.771  3.1642 43.665  3.3695 1.106365       4.622292  
1 1 1 -4  2   24 o 44.738  2.2997 19377.86   1980.24   18243.04   2750.19   20599.66   2853.64   43.340  3.3109 46.075  3.2274 -2.735573      4.623685  
1 1 1 -4  2   25 o 31.959  2.2098 9909.40    1355.44   11568.97   1877.39   8102.48    1958.97   34.497  2.8433 28.742  3.6086 5.754673       4.594120  
1 1 1 -4  2   26 o 73.430  2.7088 52136.25   3834.78   49247.00   5340.04   55212.74   5510.37   71.309  3.8924 75.522  3.7902 -4.213066      5.432956  
1 1 1 -4  2   27 o 65.297  2.5868 41234.48   3255.54   42996.21   4523.06   39340.72   4689.50   66.636  3.5273 63.715  3.8288 2.921268       5.205956  
1 1 1 -4  2   28 o 52.689  2.4130 26863.17   2448.85   28815.26   3390.37   24733.84   3540.93   54.532  3.2339 50.479  3.6571 4.052887       4.881816  
1 1 1 -4  2   29 o 19.008  2.2878 3539.22    822.943   4423.39    1118.70   2496.49    1214.88   21.220  2.7980 15.775  3.9867 5.444989       4.870552  
1 1 1 -4  3   1  o 35.579  2.2245 12271.06   1520.82   10349.04   2154.47   14179.95   2147.09   32.552  3.4811 38.209  2.9322 -5.656448      4.551446  
1 1 1 -4  3   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  3   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  3   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  3   5  o 126.869 3.7571 155558.00  9195.06   155558.00  9195.06   0.0000     0.0000    126.869 3.7571 ?       ?      0.000000       3.757053  
1 1 1 -4  3   6  o 15.962  2.1584 2505.20    648.321   2505.20    648.321   0.0000     0.0000    15.962  2.1584 ?       ?      0.000000       2.158355  
1 1 1 -4  3   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  3   8  o 112.488 3.4639 122298.80  7516.00   119497.70  10532.69  125205.00  10728.47  111.136 4.9196 113.765 4.8946 -2.629150      6.939719  
1 1 1 -4  3   9  o 44.915  2.3346 19532.07   2018.06   19786.78   2802.49   19257.74   2908.41   45.152  3.2354 44.528  3.4080 0.6237183      4.699197  
1 1 1 -4  3   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  3   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  3   12 o 34.294  2.2017 11403.14   1450.49   11900.25   2019.51   10873.44   2084.66   34.976  3.0194 33.397  3.2742 1.578732       4.453916  
1 1 1 -4  3   13 o 285.782 10.478 789680.88  57732.30  0.0000     0.0000    789680.88  57732.30  ?       ?      285.782 10.478 0.000000       10.47830  
1 1 1 -4  3   14 o 74.529  2.7087 53706.39   3892.20   47331.96   5446.16   60360.94   5564.54   69.895  4.0521 78.979  3.6582 -9.083778      5.459104  
1 1 1 -4  3   15 o 77.314  3.8780 57864.48   5771.83   57864.48   5771.83   0.0000     0.0000    77.314  3.8780 ?       ?      0.000000       3.878038  
1 1 1 -4  3   16 o 66.844  3.7265 43279.15   4791.50   0.0000     0.0000    43279.15   4791.50   ?       ?      66.844  3.7265 0.000000       3.726475  
1 1 1 -4  3   17 o 147.077 5.9265 209215.00  16798.84  0.0000     0.0000    209215.00  16798.84  ?       ?      147.077 5.9265 0.000000       5.926462  
1 1 1 -4  3   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  3   19 o 13.081  2.3516 1702.98    572.231   1329.07    790.148   2115.39    829.822   11.610  3.3433 14.529  3.0546 -2.919057      4.528619  
1 1 1 -4  3   20 o 134.214 3.8808 174084.50  10048.42  170554.09  14123.48  177703.30  14299.36  132.787 5.5195 135.548 5.4738 -2.761032      7.773523  
1 1 1 -4  3   21 o 89.451  2.9848 77349.02   5148.98   77888.09   7204.67   76786.25   7361.35   89.715  4.1697 89.071  4.2921 0.6440353      5.984036  
1 1 1 -4  3   22 o 93.660  3.0578 84794.97   5523.42   80130.59   7731.26   89657.66   7893.88   90.989  4.4129 96.265  4.2566 -5.276230      6.131316  
1 1 1 -4  3   23 o 62.529  2.5350 37816.21   3054.80   38303.95   4254.66   37297.24   4388.75   62.884  3.5174 62.041  3.6795 0.8438950      5.090294  
1 1 1 -4  3   24 o 60.284  2.4992 35151.65   2903.33   32836.57   4040.50   37622.99   4174.63   58.203  3.6125 62.323  3.4823 -4.120392      5.017639  
1 1 1 -4  3   25 o 31.627  2.1914 9705.19    1330.22   8259.59    1835.75   11303.42   1930.23   29.057  3.3316 34.086  2.9617 -5.029121      4.457726  
1 1 1 -4  3   26 o 52.748  2.4100 26922.31   2448.52   27967.96   3395.16   25789.08   3534.50   53.718  3.2885 51.556  3.5720 2.161926       4.855257  
1 1 1 -4  3   27 o 25.229  2.2192 6193.72    1070.23   7281.61    1469.54   4965.07    1561.72   27.315  2.8266 22.373  3.7468 4.941664       4.693446  
1 1 1 -4  3   28 o 36.965  2.2498 13242.73   1598.43   11736.58   2178.06   15000.69   2353.11   34.708  3.2887 39.290  3.1270 -4.582207      4.537991  
1 1 1 -4  3   29 o 44.818  2.3208 19447.79   2001.93   16618.37   2739.25   22691.54   2932.97   41.341  3.4628 48.374  3.1568 -7.033173      4.685789  
1 1 1 -4  4   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  4   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  4   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  4   4  o 128.713 3.7909 160110.59  9412.79   173320.80  13317.08  146921.70  13306.31  133.876 5.1605 123.224 5.6063 10.65246       7.619757  
1 1 1 -4  4   5  o 132.628 3.8697 169996.20  9901.00   167476.41  14005.08  172513.91  13999.18  131.581 5.5237 133.553 5.4391 -1.971161      7.752111  
1 1 1 -4  4   6  o 77.535  2.8003 58124.18   4186.18   58124.18   4186.18   0.0000     0.0000    77.535  2.8003 ?       ?      0.000000       2.800313  
1 1 1 -4  4   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  4   8  o 92.039  3.0394 81887.87   5395.00   81887.87   5395.00   0.0000     0.0000    92.039  3.0394 ?       ?      0.000000       3.039376  
1 1 1 -4  4   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  4   10 o 246.261 9.1784 586398.81  43574.28  0.0000     0.0000    586398.81  43574.28  ?       ?      246.261 9.1784 0.000000       9.178377  
1 1 1 -4  4   11 o 146.936 4.1873 208646.41  11869.93  214401.70  16677.95  202738.59  16897.44  148.896 5.8112 144.773 6.0571 4.122910       8.393922  
1 1 1 -4  4   12 o 48.289  2.3574 22570.12   2191.82   25959.38   3043.21   18916.99   3159.45   51.760  3.0581 44.103  3.7449 7.656776       4.834882  
1 1 1 -4  4   13 o 164.834 4.5521 262558.31  14476.77  251678.00  20374.80  273651.59  20573.12  161.311 6.5540 168.225 6.3439 -6.913773      9.121404  
1 1 1 -4  4   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  4   15 o 99.077  4.5325 94984.83   8649.44   0.0000     0.0000    94984.83   8649.44   ?       ?      99.077  4.5325 0.000000       4.532490  
1 1 1 -4  4   16 o 97.250  3.1365 91417.95   5882.94   97790.45   8224.84   84742.63   8417.98   100.545 4.2454 93.564  4.6735 6.980988       6.313872  
1 1 1 -4  4   17 o 223.573 5.9037 482995.19  25467.88  480253.81  35899.33  485772.81  36135.87  222.859 8.3560 224.138 8.3629 -1.278442      11.82201  
1 1 1 -4  4   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  4   19 o 51.879  3.3171 26094.45   3305.95   26094.45   3305.95   0.0000     0.0000    51.879  3.3171 ?       ?      0.000000       3.317110  
1 1 1 -4  4   20 f 142.024 4.0532 194930.20  11105.63  193750.70  15608.81  196139.41  15804.50  141.536 5.7223 142.406 5.7586 -0.8697815     8.118277  
1 1 1 -4  4   21 o 64.380  2.5541 40084.98   3169.20   38268.59   4409.78   42025.30   4557.73   62.848  3.6490 65.873  3.5963 -3.025402      5.123327  
1 1 1 -4  4   22 o 78.249  2.7875 59197.73   4205.62   57894.37   5867.58   60574.75   6031.09   77.331  3.9419 79.105  3.9605 -1.773499      5.587861  
1 1 1 -4  4   23 o 71.109  2.6733 48894.20   3664.59   49641.98   5109.36   48102.00   5258.91   71.605  3.7074 70.473  3.8790 1.131668       5.365798  
1 1 1 -4  4   24 o 81.133  2.8436 63639.57   4448.62   63678.76   6204.88   63598.13   6381.44   81.110  3.9733 81.053  4.0900 0.5729675E-01  5.702214  
1 1 1 -4  4   25 o 50.167  2.3621 24355.77   2282.01   21653.87   3160.12   27300.12   3298.86   47.226  3.4895 53.073  3.2339 -5.847015      4.757599  
1 1 1 -4  4   26 o 50.377  2.3697 24559.79   2298.98   20578.99   3162.14   29023.24   3348.35   46.025  3.5858 54.732  3.1815 -8.706451      4.793792  
1 1 1 -4  4   27 o 9.0577  2.5890 810.472    475.538   1177.73    603.734   210.224    771.841   10.848  2.8466 7.8765  3.2135 2.971670       4.292998  
1 1 1 -4  4   28 o 52.798  2.4107 26973.58   2451.53   26087.19   3370.84   27968.84   3571.85   51.867  3.3837 53.708  3.4622 -1.840691      4.841084  
1 1 1 -4  5   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  5   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  5   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  5   4  f 47.122  2.3516 21494.28   2133.27   18120.21   3027.45   24821.74   3006.46   43.164  3.6665 50.607  3.0910 -7.442772      4.795549  
1 1 1 -4  5   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  5   6  f 69.341  2.6749 46496.68   3575.25   46496.68   3575.25   0.0000     0.0000    69.341  2.6749 ?       ?      0.000000       2.674879  
1 1 1 -4  5   7  o 46.702  2.3344 21112.97   2098.78   21112.97   2098.78   0.0000     0.0000    46.702  2.3344 ?       ?      0.000000       2.334440  
1 1 1 -4  5   8  o 121.285 3.6231 142166.80  8476.75   142166.80  8476.75   0.0000     0.0000    121.285 3.6231 ?       ?      0.000000       3.623106  
1 1 1 -4  5   9  o 128.050 3.7588 158464.30  9285.12   158464.30  9285.12   0.0000     0.0000    128.050 3.7588 ?       ?      0.000000       3.758800  
1 1 1 -4  5   10 o 92.454  3.0407 82626.49   5421.69   82626.49   5421.69   0.0000     0.0000    92.454  3.0407 ?       ?      0.000000       3.040685  
1 1 1 -4  5   11 o 80.837  2.8628 63177.14   4462.09   63414.89   6203.11   62922.21   6423.35   80.942  3.9805 80.618  4.1396 0.3238144      5.742909  
1 1 1 -4  5   12 o 52.768  3.3454 26994.62   3391.64   26994.62   3391.64   0.0000     0.0000    52.768  3.3454 ?       ?      0.000000       3.345441  
1 1 1 -4  5   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  5   14 o 111.216 3.4297 119549.80  7357.49   124409.70  10286.20  114458.50  10528.14  113.411 4.7067 108.758 5.0262 4.652679       6.885882  
1 1 1 -4  5   15 o 67.964  2.6311 44669.06   3446.93   49293.75   4775.10   39637.38   4980.79   71.364  3.4752 63.941  4.0544 7.423138       5.339974  
1 1 1 -4  5   16 o 153.346 4.2851 227239.70  12677.75  216249.50  17793.22  238571.91  18068.03  149.523 6.1752 157.071 5.9673 -7.548340      8.587294  
1 1 1 -4  5   17 o 213.585 5.6821 440807.69  23416.48  445460.31  32983.21  436079.50  33250.20  214.637 7.9710 212.357 8.1227 2.280914       11.38047  
1 1 1 -4  5   18 o 41.021  2.2550 16297.50   1779.56   15481.30   2453.39   17203.70   2585.12   39.912  3.2100 42.088  3.2046 -2.175735      4.535822  
1 1 1 -4  5   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  5   20 o 69.573  2.6389 46806.82   3539.21   45667.11   4921.04   48027.97   5093.82   68.670  3.7247 70.425  3.7589 -1.755920      5.291758  
1 1 1 -4  5   21 o 112.045 3.4269 121337.10  7406.54   120204.20  10370.16  122516.70  10581.91  111.469 4.8287 112.536 4.8807 -1.066895      6.865683  
1 1 1 -4  5   22 o 22.193  2.1960 4802.25    928.835   4985.41    1282.21   4600.00    1347.36   22.521  3.0245 21.573  3.3421 0.9479771      4.507470  
1 1 1 -4  5   23 o 87.552  2.9605 74100.99   4998.35   74489.06   6969.81   73690.08   7172.00   87.734  4.1252 87.254  4.2692 0.4797592      5.936583  
1 1 1 -4  5   24 o 26.708  2.1821 6933.78    1115.68   5912.27    1531.72   8088.19    1628.32   24.521  3.3197 28.789  2.9714 -4.267403      4.455269  
1 1 1 -4  5   25 f 37.552  2.2399 13664.74   1616.99   11971.16   2211.90   15608.72   2369.78   35.055  3.3064 40.087  3.0848 -5.032234      4.521961  
1 1 1 -4  5   26 f 29.240  2.2260 8303.56    1247.54   6595.38    1691.69   10340.04   1847.11   25.904  3.4687 32.589  2.9674 -6.684483      4.564778  
1 1 1 -4  5   27 o 10.160  2.7614 1029.19    555.897   333.563    745.842   1898.57    833.805   8.1052  3.2096 13.747  3.2007 -5.641931      4.532796  
1 1 1 -4  6   1  o 104.491 3.3007 105534.10  6652.36   122365.10  9426.65   88836.73   9389.17   112.488 4.3475 95.782  5.0942 16.70581       6.697178  
1 1 1 -4  6   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  6   3  o 121.596 3.6477 142898.41  8556.20   137651.91  12108.36  148130.91  12092.23  119.280 5.2694 123.754 5.0704 -4.473816      7.312667  
1 1 1 -4  6   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  6   5  o 152.302 4.3041 224159.70  12646.88  211398.00  17913.44  236841.80  17857.46  147.828 6.2890 156.502 5.9191 -8.673248      8.636415  
1 1 1 -4  6   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  6   7  o 149.180 4.2308 215064.70  12176.62  215064.70  12176.62  0.0000     0.0000    149.180 4.2308 ?       ?      0.000000       4.230832  
1 1 1 -4  6   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  6   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  6   10 o 204.049 5.4554 402325.69  21478.14  402325.69  21478.14  0.0000     0.0000    204.049 5.4554 ?       ?      0.000000       5.455353  
1 1 1 -4  6   11 o 140.982 4.0299 192080.91  10960.79  192080.91  10960.79  0.0000     0.0000    140.982 4.0299 ?       ?      0.000000       4.029890  
1 1 1 -4  6   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  6   13 o 39.577  2.2727 15174.25   1729.71   14080.83   2379.30   16399.87   2519.04   38.047  3.2699 41.087  3.1999 -3.040634      4.575087  
1 1 1 -4  6   14 o 136.064 3.9066 178912.70  10254.71  162705.70  14339.44  195877.80  14670.94  129.681 5.7399 142.327 5.3471 -12.64569      7.844569  
1 1 1 -4  6   15 o 85.829  2.9022 71213.79   4803.53   61804.19   6649.23   81484.95   6946.98   79.886  4.3261 91.779  3.9285 -11.89211      5.843638  
1 1 1 -4  6   16 o 145.631 4.1422 204954.70  11637.80  204946.70  16290.71  204963.00  16631.25  145.571 5.8064 145.572 5.9283 -0.8850098E-03 8.298101  
1 1 1 -4  6   17 o 80.621  2.8478 62840.29   4426.96   65144.07   6135.04   60337.66   6394.34   82.045  3.8830 78.936  4.2098 3.108467       5.727158  
1 1 1 -4  6   18 o 62.534  2.5506 37822.88   3073.83   39425.00   4243.25   36053.80   4458.88   63.804  3.4566 60.986  3.8048 2.817974       5.140465  
1 1 1 -4  6   19 o 58.147  3.6175 32774.19   4042.07   0.0000     0.0000    32774.19   4042.07   ?       ?      58.147  3.6175 0.000000       3.617456  
1 1 1 -4  6   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  6   21 o 36.167  2.2419 12679.46   1558.21   13637.77   2139.46   11596.82   2273.99   37.463  2.9817 34.482  3.4616 2.980843       4.568727  
1 1 1 -4  6   22 o 40.887  2.2748 16192.50   1789.10   17072.90   2456.38   15197.74   2611.05   41.938  3.0538 39.522  3.4557 2.416058       4.611698  
1 1 1 -4  6   23 o 48.814  2.3560 23062.58   2214.45   22196.97   3037.81   24044.15   3234.90   47.831  3.3091 49.786  3.3847 -1.954491      4.733493  
1 1 1 -4  6   24 f 18.716  2.2390 3430.76    793.237   3552.51    1066.55   3280.03    1186.65   18.947  3.0158 18.122  3.5177 0.8252754      4.633475  
1 1 1 -4  6   25 o 39.503  2.2742 15118.39   1727.65   14907.92   2343.63   15368.90   2556.81   39.168  3.1242 39.753  3.3619 -0.5853729     4.589429  
1 1 1 -4  6   26 o 34.867  2.2428 11787.50   1502.19   12261.29   2043.37   11230.30   2215.94   35.507  3.0082 33.930  3.4287 1.576633       4.561281  
1 1 1 -4  6   27 o 8.4894  2.5997 695.620    466.215   1051.71    594.375   126.203    751.615   10.294  2.8782 7.5668  3.1377 2.727370       4.257877  
1 1 1 -4  7   1  o 51.087  2.3950 25256.83   2356.38   28169.33   3335.87   22356.32   3329.00   53.916  3.2184 47.981  3.6193 5.934917       4.843342  
1 1 1 -4  7   2  o 161.557 4.5246 252226.09  14102.74  211445.80  19977.30  292737.91  19911.43  147.812 7.0184 174.015 5.9336 -26.20293      9.190549  
1 1 1 -4  7   3  o 193.111 7.3945 360618.31  27525.89  0.0000     0.0000    360618.31  27525.89  ?       ?      193.111 7.3945 0.000000       7.394504  
1 1 1 -4  7   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  7   5  o 166.746 4.6266 268685.91  14884.26  248208.70  21072.77  289073.00  21026.36  160.182 6.8277 172.908 6.3074 -12.72572      9.295177  
1 1 1 -4  7   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  7   7  o 143.786 4.1175 199796.59  11421.75  199796.59  11421.75  0.0000     0.0000    143.786 4.1175 ?       ?      0.000000       4.117507  
1 1 1 -4  7   8  o 151.872 4.2844 222894.09  12553.43  222894.09  12553.43  0.0000     0.0000    151.872 4.2844 ?       ?      0.000000       4.284404  
1 1 1 -4  7   9  o 81.142  2.8479 63653.39   4455.73   63653.39   4455.73   0.0000     0.0000    81.142  2.8479 ?       ?      0.000000       2.847862  
1 1 1 -4  7   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  7   11 o 71.431  2.6677 49337.06   3673.60   49337.06   3673.60   0.0000     0.0000    71.431  2.6677 ?       ?      0.000000       2.667728  
1 1 1 -4  7   12 o 118.926 5.0642 136817.00  11604.29  136817.00  11604.29  0.0000     0.0000    118.926 5.0642 ?       ?      0.000000       5.064159  
1 1 1 -4  7   13 o 229.943 6.0564 510905.50  26871.35  510905.50  26871.35  0.0000     0.0000    229.943 6.0564 ?       ?      0.000000       6.056450  
1 1 1 -4  7   14 o 134.372 3.8757 174491.91  10046.82  174491.91  10046.82  0.0000     0.0000    134.372 3.8757 ?       ?      0.000000       3.875661  
1 1 1 -4  7   15 o 152.044 4.2580 223399.09  12490.54  223399.09  12490.54  0.0000     0.0000    152.044 4.2580 ?       ?      0.000000       4.258032  
1 1 1 -4  7   16 o 169.055 6.5520 276379.81  21350.42  276379.81  21350.42  0.0000     0.0000    169.055 6.5520 ?       ?      0.000000       6.551976  
1 1 1 -4  7   17 o 161.599 6.3169 252544.91  19675.74  252544.91  19675.74  0.0000     0.0000    161.599 6.3169 ?       ?      0.000000       6.316855  
1 1 1 -4  7   18 o 153.418 4.3171 227455.91  12778.09  227227.50  17901.37  227693.00  18245.43  153.282 6.0593 153.435 6.1700 -0.1527557     8.647783  
1 1 1 -4  7   19 o 145.824 4.1495 205498.30  11673.68  204202.50  16346.57  206847.00  16676.54  145.305 5.8372 146.241 5.9170 -0.9361572     8.311659  
1 1 1 -4  7   20 o 42.587  3.3795 17623.29   2756.69   0.0000     0.0000    17623.29   2756.69   ?       ?      42.587  3.3795 0.000000       3.379483  
1 1 1 -4  7   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  7   22 o 48.819  2.3676 23067.32   2225.52   24700.35   3052.64   21214.63   3251.48   50.479  3.1470 46.732  3.6313 3.747231       4.805212  
1 1 1 -4  7   23 o 51.015  2.3781 25185.23   2336.49   22653.10   3197.32   28087.04   3422.77   48.313  3.4496 53.831  3.3084 -5.518719      4.779632  
1 1 1 -4  7   24 o 62.740  3.5138 38128.77   4240.47   38128.77   4240.47   0.0000     0.0000    62.740  3.5138 ?       ?      0.000000       3.513793  
1 1 1 -4  7   25 o 104.660 4.5854 105972.00  9245.47   105972.00  9245.47   0.0000     0.0000    104.660 4.5854 ?       ?      0.000000       4.585381  
1 1 1 -4  7   26 o 70.192  2.6342 47641.86   3564.53   47641.86   3564.53   0.0000     0.0000    70.192  2.6342 ?       ?      0.000000       2.634235  
1 1 1 -4  8   1  o 145.782 4.1533 205382.00  11681.17  180657.30  16518.96  230111.09  16520.39  136.638 6.2769 154.272 5.5541 -17.63461      8.381359  
1 1 1 -4  8   2  o 144.790 4.1361 202597.59  11553.46  170337.30  16336.41  234878.80  16341.70  132.663 6.3952 155.868 5.4372 -23.20502      8.394181  
1 1 1 -4  8   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  8   4  o 51.446  2.4146 25613.28   2392.32   28667.17   3401.43   22623.79   3365.38   54.390  3.2531 48.267  3.6371 6.122417       4.879714  
1 1 1 -4  8   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  8   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  8   7  o 171.580 4.7339 284487.50  15671.17  284487.50  15671.17  0.0000     0.0000    171.580 4.7339 ?       ?      0.000000       4.733915  
1 1 1 -4  8   8  o 172.708 4.7510 288237.69  15831.32  288237.69  15831.32  0.0000     0.0000    172.708 4.7510 ?       ?      0.000000       4.751041  
1 1 1 -4  8   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  8   10 o 227.268 5.9954 499089.00  26291.10  499089.00  26291.10  0.0000     0.0000    227.268 5.9954 ?       ?      0.000000       5.995432  
1 1 1 -4  8   11 o 243.092 6.3691 571001.81  29874.59  571001.81  29874.59  0.0000     0.0000    243.092 6.3691 ?       ?      0.000000       6.369081  
1 1 1 -4  8   12 o 29.281  2.1590 8324.12    1212.30   8324.12    1212.30   0.0000     0.0000    29.281  2.1590 ?       ?      0.000000       2.159001  
1 1 1 -4  8   13 o 117.849 3.5332 134228.20  8032.18   134228.20  8032.18   0.0000     0.0000    117.849 3.5332 ?       ?      0.000000       3.533194  
1 1 1 -4  8   14 o 221.833 5.8617 475506.41  25089.74  475506.41  25089.74  0.0000     0.0000    221.833 5.8617 ?       ?      0.000000       5.861658  
1 1 1 -4  8   15 o 206.362 5.5070 411498.59  21927.44  411498.59  21927.44  0.0000     0.0000    206.362 5.5070 ?       ?      0.000000       5.507022  
1 1 1 -4  8   16 o 67.467  2.5856 44016.99   3362.58   44016.99   3362.58   0.0000     0.0000    67.467  2.5856 ?       ?      0.000000       2.585569  
1 1 1 -4  8   17 o 23.467  2.1058 5360.22    944.210   5360.22    944.210   0.0000     0.0000    23.467  2.1058 ?       ?      0.000000       2.105846  
1 1 1 -4  8   18 o 66.955  2.5750 43351.71   3323.41   43351.71   3323.41   0.0000     0.0000    66.955  2.5750 ?       ?      0.000000       2.575026  
1 1 1 -4  8   19 o 115.166 3.4739 128186.70  7717.55   128186.70  7717.55   0.0000     0.0000    115.166 3.4739 ?       ?      0.000000       3.473941  
1 1 1 -4  8   20 o 52.311  2.3582 26476.46   2376.21   26476.46   2376.21   0.0000     0.0000    52.311  2.3582 ?       ?      0.000000       2.358215  
1 1 1 -4  8   21 o 51.758  3.3782 25977.36   3358.25   25977.36   3358.25   0.0000     0.0000    51.758  3.3782 ?       ?      0.000000       3.378227  
1 1 1 -4  8   22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  8   23 o 17.053  2.2306 2856.00    717.019   2856.00    717.019   0.0000     0.0000    17.053  2.2306 ?       ?      0.000000       2.230620  
1 1 1 -4  8   24 o 100.064 3.1682 96781.61   6114.71   96781.61   6114.71   0.0000     0.0000    100.064 3.1682 ?       ?      0.000000       3.168216  
1 1 1 -4  8   25 o 33.302  2.1831 10754.67   1396.30   10754.67   1396.30   0.0000     0.0000    33.302  2.1831 ?       ?      0.000000       2.183148  
1 1 1 -4  8   26 o 111.043 3.3933 119174.80  7268.29   119174.80  7268.29   0.0000     0.0000    111.043 3.3933 ?       ?      0.000000       3.393303  
1 1 1 -4  9   1  o 74.794  2.7455 54090.34   3959.00   51370.67   5592.36   56822.71   5605.41   72.829  3.9914 76.617  3.8002 -3.788063      5.511142  
1 1 1 -4  9   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  9   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  9   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  9   5  o 179.587 4.9256 311655.09  17066.80  300793.91  24192.64  322415.31  24079.94  176.352 7.1181 182.601 6.8405 -6.248810      9.872224  
1 1 1 -4  9   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  9   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  9   8  o 131.779 5.4392 167968.50  13812.69  167968.50  13812.69  0.0000     0.0000    131.779 5.4392 ?       ?      0.000000       5.439245  
1 1 1 -4  9   9  o 94.271  3.1031 85907.33   5641.77   85907.33   5641.77   0.0000     0.0000    94.271  3.1031 ?       ?      0.000000       3.103115  
1 1 1 -4  9   10 o 55.093  2.4363 29366.02   2585.68   29366.02   2585.68   0.0000     0.0000    55.093  2.4363 ?       ?      0.000000       2.436253  
1 1 1 -4  9   11 o 301.694 7.7824 879473.12  45304.91  879473.12  45304.91  0.0000     0.0000    301.694 7.7824 ?       ?      0.000000       7.782361  
1 1 1 -4  9   12 o 107.426 3.3294 111541.60  6898.95   111541.60  6898.95   0.0000     0.0000    107.426 3.3294 ?       ?      0.000000       3.329415  
1 1 1 -4  9   13 o 36.577  2.1865 12965.01   1537.46   12965.01   1537.46   0.0000     0.0000    36.577  2.1865 ?       ?      0.000000       2.186503  
1 1 1 -4  9   14 o 78.823  2.7789 60068.82   4223.49   60068.82   4223.49   0.0000     0.0000    78.823  2.7789 ?       ?      0.000000       2.778858  
1 1 1 -4  9   15 o 140.085 4.0060 189645.00  10826.52  189645.00  10826.52  0.0000     0.0000    140.085 4.0060 ?       ?      0.000000       4.006011  
1 1 1 -4  9   16 o 66.374  2.5712 42603.48   3289.56   42603.48   3289.56   0.0000     0.0000    66.374  2.5712 ?       ?      0.000000       2.571183  
1 1 1 -4  9   17 o 13.922  2.2086 1917.72    574.008   1917.72    574.008   0.0000     0.0000    13.922  2.2086 ?       ?      0.000000       2.208646  
1 1 1 -4  9   18 o 53.222  2.3806 27406.07   2440.65   27406.07   2440.65   0.0000     0.0000    53.222  2.3806 ?       ?      0.000000       2.380602  
1 1 1 -4  9   19 o 109.933 3.3762 116806.40  7159.32   116806.40  7159.32   0.0000     0.0000    109.933 3.3762 ?       ?      0.000000       3.376201  
1 1 1 -4  9   20 o 74.159  2.6996 53174.30   3859.76   53174.30   3859.76   0.0000     0.0000    74.159  2.6996 ?       ?      0.000000       2.699554  
1 1 1 -4  9   21 o 52.311  2.3772 26477.61   2395.22   26477.61   2395.22   0.0000     0.0000    52.311  2.3772 ?       ?      0.000000       2.377170  
1 1 1 -4  9   22 o 13.891  2.4568 1918.74    634.940   1918.74    634.940   0.0000     0.0000    13.891  2.4568 ?       ?      0.000000       2.456788  
1 1 1 -4  9   23 f 43.565  3.2800 18430.05   2739.27   18430.05   2739.27   0.0000     0.0000    43.565  3.2800 ?       ?      0.000000       3.279973  
1 1 1 -4  9   24 o 6.7818  2.5634 315.416    459.485   315.416    459.485   0.0000     0.0000    6.7818  2.5634 ?       ?      0.000000       2.563365  
1 1 1 -4  9   25 o 74.081  2.7151 53063.90   3877.78   53063.90   3877.78   0.0000     0.0000    74.081  2.7151 ?       ?      0.000000       2.715067  
1 1 1 -4  10  1  o 180.357 4.9239 314330.91  17134.05  327634.81  24208.68  300977.41  24253.80  184.076 6.8218 176.406 7.1340 7.670425       9.870700  
1 1 1 -4  10  2  o 223.298 5.9232 481809.00  25520.44  505281.31  36064.89  458267.69  36117.88  228.607 8.1821 217.681 8.6085 10.92566       11.87663  
1 1 1 -4  10  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  10  4  o 189.052 5.1287 345367.69  18707.72  315547.09  26457.81  375183.41  26455.61  180.613 7.6024 196.993 6.9650 -16.38045      10.31054  
1 1 1 -4  10  5  o 172.844 6.7523 288915.50  22495.65  288915.50  22495.65  0.0000     0.0000    172.844 6.7523 ?       ?      0.000000       6.752285  
1 1 1 -4  10  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  10  7  o 167.390 4.6487 270765.31  15013.21  270765.31  15013.21  0.0000     0.0000    167.390 4.6487 ?       ?      0.000000       4.648741  
1 1 1 -4  10  8  o 105.874 3.3391 108345.10  6818.73   108345.10  6818.73   0.0000     0.0000    105.874 3.3391 ?       ?      0.000000       3.339092  
1 1 1 -4  10  9  f 139.995 4.0380 189401.30  10905.61  189401.30  10905.61  0.0000     0.0000    139.995 4.0380 ?       ?      0.000000       4.037971  
1 1 1 -4  10  10 o 50.973  2.3861 25143.80   2342.34   25143.80   2342.34   0.0000     0.0000    50.973  2.3861 ?       ?      0.000000       2.386090  
1 1 1 -4  10  11 o 40.048  2.2298 15534.78   1717.71   15534.78   1717.71   0.0000     0.0000    40.048  2.2298 ?       ?      0.000000       2.229755  
1 1 1 -4  10  12 o 78.054  2.7736 58903.58   4174.28   58903.58   4174.28   0.0000     0.0000    78.054  2.7736 ?       ?      0.000000       2.773612  
1 1 1 -4  10  13 o 215.720 5.7174 449661.00  23797.71  449661.00  23797.71  0.0000     0.0000    215.720 5.7174 ?       ?      0.000000       5.717396  
1 1 1 -4  10  14 o 101.005 3.1995 98609.12   6233.01   98609.12   6233.01   0.0000     0.0000    101.005 3.1995 ?       ?      0.000000       3.199451  
1 1 1 -4  10  15 o 42.635  2.2560 17601.68   1850.92   17601.68   1850.92   0.0000     0.0000    42.635  2.2560 ?       ?      0.000000       2.255984  
1 1 1 -4  10  16 o 29.190  2.1395 8271.97    1197.73   8271.97    1197.73   0.0000     0.0000    29.190  2.1395 ?       ?      0.000000       2.139510  
1 1 1 -4  10  17 o 18.087  2.1275 3202.72    728.947   3202.72    728.947   0.0000     0.0000    18.087  2.1275 ?       ?      0.000000       2.127476  
1 1 1 -4  10  18 o 50.596  2.3417 24772.27   2281.88   24772.27   2281.88   0.0000     0.0000    50.596  2.3417 ?       ?      0.000000       2.341657  
1 1 1 -4  10  19 o 20.774  2.1178 4210.40    837.770   4210.40    837.770   0.0000     0.0000    20.774  2.1178 ?       ?      0.000000       2.117818  
1 1 1 -4  10  20 o 37.673  2.2178 13752.07   1606.44   13752.07   1606.44   0.0000     0.0000    37.673  2.2178 ?       ?      0.000000       2.217820  
1 1 1 -4  10  21 o 89.730  2.9817 77830.86   5159.67   77830.86   5159.67   0.0000     0.0000    89.730  2.9817 ?       ?      0.000000       2.981670  
1 1 1 -4  10  22 o 70.287  2.6451 47771.32   3584.02   47771.32   3584.02   0.0000     0.0000    70.287  2.6451 ?       ?      0.000000       2.645089  
1 1 1 -4  10  23 o 61.369  2.5168 36427.82   2976.49   36427.82   2976.49   0.0000     0.0000    61.369  2.5168 ?       ?      0.000000       2.516781  
1 1 1 -4  10  24 o 46.248  2.3329 20705.65   2076.86   20705.65   2076.86   0.0000     0.0000    46.248  2.3329 ?       ?      0.000000       2.332860  
1 1 1 -4  11  1  o 279.573 7.2478 755232.62  39098.88  765912.31  55232.75  744505.12  55355.79  281.453 10.178 277.480 10.348 3.972687       14.51492  
1 1 1 -4  11  2  o 101.462 3.2190 99503.83   6299.47   83389.83   8860.42   115974.60  8957.97   92.798  4.9622 109.510 4.2437 -16.71291      6.529330  
1 1 1 -4  11  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  11  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  11  5  o 14.456  2.2549 2066.16    608.980   1487.27    845.213   2691.10    878.187   12.245  3.4353 16.456  2.8675 -4.210654      4.474780  
1 1 1 -4  11  6  o 153.414 4.3324 227443.70  12822.79  227443.70  12822.79  0.0000     0.0000    153.414 4.3324 ?       ?      0.000000       4.332355  
1 1 1 -4  11  7  o 186.649 5.0833 336644.31  18305.92  336644.31  18305.92  0.0000     0.0000    186.649 5.0833 ?       ?      0.000000       5.083251  
1 1 1 -4  11  8  o 37.316  2.2581 13495.28   1619.67   13495.28   1619.67   0.0000     0.0000    37.316  2.2581 ?       ?      0.000000       2.258065  
1 1 1 -4  11  9  o 107.745 4.8259 112322.60  10016.20  112322.60  10016.20  0.0000     0.0000    107.745 4.8259 ?       ?      0.000000       4.825902  
1 1 1 -4  11  10 o 38.648  2.2425 14471.79   1666.54   14471.79   1666.54   0.0000     0.0000    38.648  2.2425 ?       ?      0.000000       2.242457  
1 1 1 -4  11  11 o 76.717  2.7708 56904.22   4098.39   56904.22   4098.39   0.0000     0.0000    76.717  2.7708 ?       ?      0.000000       2.770821  
1 1 1 -4  11  12 o 67.181  2.6021 43646.45   3369.60   43646.45   3369.60   0.0000     0.0000    67.181  2.6021 ?       ?      0.000000       2.602089  
1 1 1 -4  11  13 o 98.658  3.1566 94081.56   6006.49   94081.56   6006.49   0.0000     0.0000    98.658  3.1566 ?       ?      0.000000       3.156604  
1 1 1 -4  11  14 o 90.840  3.0178 79769.38   5286.82   79769.38   5286.82   0.0000     0.0000    90.840  3.0178 ?       ?      0.000000       3.017793  
1 1 1 -4  11  15 o 110.935 3.3981 118944.90  7271.38   118944.90  7271.38   0.0000     0.0000    110.935 3.3981 ?       ?      0.000000       3.398051  
1 1 1 -4  11  16 f 62.132  2.5178 37336.84   3014.78   37336.84   3014.78   0.0000     0.0000    62.132  2.5178 ?       ?      0.000000       2.517761  
1 1 1 -4  11  17 o 23.244  2.1115 5259.95    937.502   5259.95    937.502   0.0000     0.0000    23.244  2.1115 ?       ?      0.000000       2.111528  
1 1 1 -4  11  18 o 85.332  2.9031 70392.05   4777.20   70392.05   4777.20   0.0000     0.0000    85.332  2.9031 ?       ?      0.000000       2.903127  
1 1 1 -4  11  19 o 18.390  2.2031 3312.50    766.888   3312.50    766.888   0.0000     0.0000    18.390  2.2031 ?       ?      0.000000       2.203113  
1 1 1 -4  11  20 o 75.925  2.7480 55736.45   4022.61   55736.45   4022.61   0.0000     0.0000    75.925  2.7480 ?       ?      0.000000       2.747957  
1 1 1 -4  11  21 o 25.665  2.1899 6406.44    1075.06   6406.44    1075.06   0.0000     0.0000    25.665  2.1899 ?       ?      0.000000       2.189946  
1 1 1 -4  11  22 o 53.923  2.4383 28134.69   2532.62   28134.69   2532.62   0.0000     0.0000    53.923  2.4383 ?       ?      0.000000       2.438307  
1 1 1 -4  11  23 o 85.025  2.9335 69889.93   4809.73   69889.93   4809.73   0.0000     0.0000    85.025  2.9335 ?       ?      0.000000       2.933549  
1 1 1 -4  12  1  o 160.302 4.4462 248319.80  13751.27  231183.50  19366.45  265745.19  19529.03  154.595 6.5012 165.782 6.1102 -11.18747      8.921927  
1 1 1 -4  12  2  o 131.273 5.3982 166680.91  13656.08  166680.91  13656.08  0.0000     0.0000    131.273 5.3982 ?       ?      0.000000       5.398184  
1 1 1 -4  12  3  o 253.779 9.4056 622742.31  46017.08  0.0000     0.0000    622742.31  46017.08  ?       ?      253.779 9.4056 0.000000       9.405571  
1 1 1 -4  12  4  o 275.018 7.1018 730822.88  37687.45  642995.88  53234.23  819072.69  53362.18  257.828 10.715 291.092 9.5051 -33.26410      14.32310  
1 1 1 -4  12  5  o 74.249  2.7331 53304.45   3912.23   49485.82   5507.92   57192.64   5557.87   71.476  4.0063 76.869  3.7553 -5.393379      5.491112  
1 1 1 -4  12  6  o 140.939 4.0455 191963.20  10999.84  191963.20  10999.84  0.0000     0.0000    140.939 4.0455 ?       ?      0.000000       4.045537  
1 1 1 -4  12  7  f 164.749 4.5788 262290.81  14554.06  262290.81  14554.06  0.0000     0.0000    164.749 4.5788 ?       ?      0.000000       4.578801  
1 1 1 -4  12  8  o 114.822 3.5069 127425.80  7767.35   127425.80  7767.35   0.0000     0.0000    114.822 3.5069 ?       ?      0.000000       3.506921  
1 1 1 -4  12  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  12  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  12  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  12  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  12  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  12  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  12  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  12  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  12  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  12  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  12  19 o 36.827  3.1715 13193.08   2233.67   13193.08   2233.67   0.0000     0.0000    36.827  3.1715 ?       ?      0.000000       3.171524  
1 1 1 -4  12  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  12  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  12  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  13  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  13  2  o 111.566 3.3864 120298.50  7287.71   100393.50  10203.98  141023.00  10411.91  101.832 5.2059 120.767 4.4720 -18.93435      6.862985  
1 1 1 -4  13  3  o 271.459 7.0280 712033.19  36812.85  686109.81  51950.75  738178.38  52172.43  266.369 10.117 276.317 9.7924 -9.948273      14.08024  
1 1 1 -4  13  4  o 68.394  2.6080 45233.90   3438.37   38109.04   4791.40   52798.52   4937.05   62.696  3.9777 73.864  3.4707 -11.16759      5.279048  
1 1 1 -4  13  5  o 188.895 5.1013 344793.09  18592.16  338991.19  26210.07  350669.19  26377.29  187.227 7.2627 190.432 7.1852 -3.205307      10.21633  
1 1 1 -4  13  6  o 166.204 4.5717 266940.19  14660.03  266940.19  14660.03  0.0000     0.0000    166.204 4.5717 ?       ?      0.000000       4.571672  
1 1 1 -4  13  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  13  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  13  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  13  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  13  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  13  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  13  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  13  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  13  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  13  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  13  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  13  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  13  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  13  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  13  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  13  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  14  1  o 130.432 3.7799 164411.80  9511.10   141450.09  13358.71  188017.30  13544.66  120.896 5.7380 139.449 5.0378 -18.55280      7.635705  
1 1 1 -4  14  2  o 34.813  2.1896 11749.19   1464.66   8878.85    2019.19   14936.54   2127.77   30.116  3.5392 39.228  2.8276 -9.112041      4.530041  
1 1 1 -4  14  3  o 141.977 4.0418 194800.30  11070.95  183400.09  15550.44  206517.41  15765.15  137.691 5.8614 146.137 5.5964 -8.445633      8.104076  
1 1 1 -4  14  4  o 94.946  3.0813 87137.74   5642.41   82779.96   7888.80   91702.04   8073.56   92.484  4.4298 97.357  4.3047 -4.872940      6.176844  
1 1 1 -4  14  5  o 78.781  2.7802 60003.98   4223.15   55763.87   5899.61   64460.14   6048.04   75.886  4.0402 81.614  3.8481 -5.727745      5.579503  
1 1 1 -4  14  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  14  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  14  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  14  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  14  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  14  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  14  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  14  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  14  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  14  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  14  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  14  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  14  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  14  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  14  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  14  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  15  1  o 112.601 3.4205 122541.10  7429.53   112188.20  10410.09  133288.41  10606.56  107.672 5.0202 117.395 4.6878 -9.723320      6.868602  
1 1 1 -4  15  2  o 92.839  3.0402 83314.84   5443.53   77635.50   7596.25   89310.02   7804.61   89.558  4.4055 96.080  4.2165 -6.521645      6.098138  
1 1 1 -4  15  3  o 30.885  2.1631 9255.75    1282.00   8424.96    1759.98   10194.83   1871.17   29.370  3.1523 32.351  3.0302 -2.981886      4.372536  
1 1 1 -4  15  4  o 65.067  2.5539 40944.01   3202.92   38101.85   4443.39   44017.98   4621.04   62.708  3.6854 67.423  3.5616 -4.715096      5.125106  
1 1 1 -4  15  5  f 135.663 5.4978 178005.70  14374.03  178005.70  14374.03  0.0000     0.0000    135.663 5.4978 ?       ?      0.000000       5.497796  
1 1 1 -4  15  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  15  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  15  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  15  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  15  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  15  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  15  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  15  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  15  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  15  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  15  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  15  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  15  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  15  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  15  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  16  1  o 76.958  2.7385 57261.42   4063.53   48008.88   5651.96   67161.44   5846.37   70.388  4.1767 83.319  3.6422 -12.93145      5.541656  
1 1 1 -4  16  2  o 174.159 4.7452 293098.50  15944.90  275840.00  22413.98  310780.81  22687.51  168.876 6.8871 179.282 6.5638 -10.40587      9.513927  
1 1 1 -4  16  3  o 93.175  3.0497 83919.85   5480.23   82975.82   7631.46   84925.02   7874.69   92.600  4.2790 93.680  4.3647 -1.079674      6.112291  
1 1 1 -4  16  4  o 49.112  2.3244 23342.35   2198.36   23297.70   3029.94   23391.99   3194.48   49.014  3.2188 49.102  3.3896 -0.8802414E-01 4.674363  
1 1 1 -4  16  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  16  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  16  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  16  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  16  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  16  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  16  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  16  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  16  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  16  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  16  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  16  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  16  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  16  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  16  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  17  1  o 60.248  2.4805 35109.59   2879.90   32031.45   3979.97   38492.63   4172.43   57.483  3.6033 63.044  3.4400 -5.561279      4.981751  
1 1 1 -4  17  2  o 56.231  2.4325 30588.99   2635.27   31676.67   3630.59   29377.83   3831.15   57.180  3.3018 55.039  3.6245 2.141415       4.902983  
1 1 1 -4  17  3  o 179.001 4.8480 309620.81  16743.74  292531.69  23521.58  327175.91  23840.09  173.913 7.0177 183.951 6.7221 -10.03699      9.717806  
1 1 1 -4  17  4  o 89.503  2.9727 77437.29   5131.13   74166.08   7160.50   80890.04   7356.50   87.537  4.2484 91.431  4.1773 -3.894234      5.958046  
1 1 1 -4  17  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  17  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  17  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  17  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  17  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  17  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  17  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  17  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  17  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  17  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  17  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  17  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  17  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  18  1  o 30.834  2.1782 9226.07    1288.69   10497.79   1755.53   7740.00    1897.72   32.854  2.7934 28.085  3.5801 4.768669       4.540955  
1 1 1 -4  18  2  o 112.013 3.4088 121265.40  7365.33   115682.20  10288.37  127134.80  10548.81  109.345 4.8844 114.645 4.7750 -5.299828      6.830658  
1 1 1 -4  18  3  f 116.802 3.5225 131854.30  7936.49   131203.59  11106.70  132533.20  11344.88  116.461 4.9495 117.047 5.0306 -0.5862198     7.057295  
1 1 1 -4  18  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  18  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  18  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  18  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  18  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  18  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  18  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  18  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  18  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  18  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  18  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  18  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  18  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  19  1  o 80.635  2.8464 62862.13   4425.52   68042.20   6145.94   57283.94   6377.75   83.858  3.8049 76.902  4.3117 6.956116       5.750489  
1 1 1 -4  19  2  o 104.378 3.2655 105303.70  6574.43   100008.90  9187.33   110860.70  9412.04   101.662 4.6922 107.052 4.5631 -5.390305      6.545084  
1 1 1 -4  19  3  o 83.542  2.8837 67472.56   4645.54   67091.41   6477.39   67876.27   6666.26   83.257  4.0406 83.739  4.1349 -0.4821091     5.781354  
1 1 1 -4  19  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  19  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  19  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  19  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  19  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  19  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  19  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  19  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  19  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  19  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  19  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  19  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  20  1  f 30.428  2.1900 8986.49    1278.31   10103.64   1752.21   7715.39    1869.05   32.222  2.8450 28.046  3.5287 4.175909       4.532763  
1 1 1 -4  20  2  o 65.831  2.5867 41911.43   3282.22   40126.20   4556.56   43836.72   4731.93   64.358  3.6814 67.279  3.6556 -2.920586      5.188135  
1 1 1 -4  20  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  20  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  20  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  20  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  20  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  20  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  20  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  20  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  20  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  20  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  20  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  20  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  21  1  o 29.296  3.2206 8387.25    1792.08   0.0000     0.0000    8387.25    1792.08   ?       ?      29.296  3.2206 0.000000       3.220617  
1 1 1 -4  21  2  o 47.666  3.4102 22051.27   3118.41   0.0000     0.0000    22051.27   3118.41   ?       ?      47.666  3.4102 0.000000       3.410158  
1 1 1 -4  21  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  21  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  21  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  21  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  21  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  21  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  21  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  21  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  21  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  21  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  22  1  o 63.704  2.5586 39249.57   3141.32   28979.27   4366.47   50267.68   4522.65   54.624  4.1708 72.078  3.2575 -17.45403      5.292133  
1 1 1 -4  22  2  o 56.938  3.5743 31427.74   3910.44   0.0000     0.0000    31427.74   3910.44   ?       ?      56.938  3.5743 0.000000       3.574294  
1 1 1 -4  22  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  22  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  22  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  22  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  22  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  22  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  22  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  22  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  22  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  23  1  o 12.488  2.5619 1561.40    597.117   958.161    775.915   2437.52    935.086   10.226  3.3799 15.602  3.2105 -5.375696      4.661720  
1 1 1 -4  23  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  23  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  23  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  23  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  23  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  23  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  23  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  23  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  24  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  24  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  24  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  24  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  24  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  24  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  24  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  25  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  25  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  25  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  25  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  25  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  26  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  26  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -4  26  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -27 11 o 7.7259  2.5707 543.231    448.632   809.462    608.112   225.278    664.563   9.2904  2.9870 7.4363  3.0008 1.854069       4.234064  
1 1 1 -3  -27 12 o 5.5658  2.2545 119.154    376.708   194.839    504.134   23.464     566.856   6.5579  2.6250 6.3647  2.6877 0.1931357      3.756902  
1 1 1 -3  -27 13 o 6.3335  2.3645 289.165    388.352   495.824    567.602   107.275    532.502   7.9295  2.8757 6.4239  2.6503 1.505548       3.910691  
1 1 1 -3  -27 14 o 14.899  2.4262 2199.12    674.116   2030.67    953.319   2367.59    953.370   14.220  3.4963 15.364  3.3109 -1.143390      4.815177  
1 1 1 -3  -27 15 o 12.273  2.5740 1509.45    590.580   1680.18    844.653   1346.14    826.068   12.950  3.3517 11.712  3.4319 1.238338       4.797011  
1 1 1 -3  -27 16 o 26.077  3.5086 6684.66    1722.13   6684.66    1722.13   0.0000     0.0000    26.077  3.5086 ?       ?      0.000000       3.508577  
1 1 1 -3  -26 5  o 10.329  2.8948 1058.33    600.468   1058.33    600.468   0.0000     0.0000    10.329  2.8948 ?       ?      0.000000       2.894767  
1 1 1 -3  -26 6  o 4.8459  2.1323 -113.4035  386.542   -113.4035  386.542   0.0000     0.0000    4.8459  2.1323 ?       ?      0.000000       2.132257  
1 1 1 -3  -26 7  o 10.550  2.7430 1114.76    564.006   880.942    859.027   1291.93    747.751   10.167  3.5533 11.426  3.2402 -1.259030      4.808817  
1 1 1 -3  -26 8  o 25.905  2.4783 6539.32    1224.74   8645.21    1799.01   4720.16    1672.06   29.752  3.1803 21.750  4.1318 8.002726       5.214017  
1 1 1 -3  -26 9  o 25.170  2.3342 6169.96    1121.69   6913.20    1580.64   5415.94    1592.06   26.572  3.1408 23.406  3.6404 3.166376       4.808041  
1 1 1 -3  -26 10 o 9.6504  2.5837 930.171    491.084   1300.77    696.274   563.327    692.734   11.418  3.0851 8.6176  3.1688 2.800672       4.422554  
1 1 1 -3  -26 11 o 8.3763  2.6144 670.673    468.901   307.372    635.598   1104.52    694.573   7.5546  2.9718 10.631  3.1553 -3.076200      4.334459  
1 1 1 -3  -26 12 o 13.258  3.3751 1762.75    866.253   1762.75    866.253   0.0000     0.0000    13.258  3.3751 ?       ?      0.000000       3.375061  
1 1 1 -3  -26 13 o 8.8266  2.5287 769.229    453.133   74.126     660.629   1386.82    622.705   6.9944  2.9243 11.749  2.7868 -4.754531      4.039523  
1 1 1 -3  -26 14 o 8.4806  2.6995 679.279    497.602   1030.23    668.600   243.518    745.017   10.297  3.1051 7.8487  3.1737 2.448509       4.440023  
1 1 1 -3  -26 15 o 18.772  4.1846 3537.96    1478.30   3537.96    1478.30   0.0000     0.0000    18.772  4.1846 ?       ?      0.000000       4.184559  
1 1 1 -3  -26 16 o 14.561  2.9054 2120.31    788.359   2371.91    1352.49   1990.84    970.229   15.467  4.3479 14.087  3.5641 1.379904       5.622013  
1 1 1 -3  -26 17 o 13.102  3.0342 1724.39    752.593   2207.04    1252.71   1451.80    941.422   14.916  4.1814 12.223  3.6842 2.693288       5.572948  
1 1 1 -3  -26 18 o 11.556  3.0366 1336.21    686.380   1155.37    1195.54   1425.12    838.303   11.802  4.1862 12.013  3.4387 -0.2104216     5.417507  
1 1 1 -3  -26 19 o 6.6125  2.6589 187.141    519.709   184.514    1059.41   187.973    596.404   8.9979  3.7276 7.0011  2.8365 1.996818       4.684094  
1 1 1 -3  -26 20 o 10.898  3.0985 1174.60    682.893   1286.11    1207.68   1122.19    827.975   12.184  4.2158 10.911  3.4831 1.273448       5.468538  
1 1 1 -3  -25 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -25 3  o 5.6784  2.2690 149.037    376.034   149.037    376.034   0.0000     0.0000    5.6784  2.2690 ?       ?      0.000000       2.269043  
1 1 1 -3  -25 4  o 10.075  2.7862 1009.34    560.300   1009.34    560.300   0.0000     0.0000    10.075  2.7862 ?       ?      0.000000       2.786151  
1 1 1 -3  -25 5  o 8.1348  2.7345 595.615    507.483   595.615    507.483   0.0000     0.0000    8.1348  2.7345 ?       ?      0.000000       2.734544  
1 1 1 -3  -25 6  o 3.6699  1.8051 -945.5530  447.684   -945.5530  447.684   0.0000     0.0000    3.6699  1.8051 ?       ?      0.000000       1.805080  
1 1 1 -3  -25 7  o 13.034  2.9323 1706.01    720.207   2299.81    1155.65   1328.93    920.913   15.151  3.9200 11.778  3.6619 3.372677       5.364369  
1 1 1 -3  -25 8  o 16.525  2.3802 2691.09    737.701   2421.53    1004.64   3006.50    1086.72   15.532  3.4401 17.350  3.3648 -1.818120      4.812075  
1 1 1 -3  -25 9  o 7.8228  2.5341 570.633    437.159   577.728    589.191   561.944    652.051   8.3174  2.9399 8.4718  3.0808 -0.1543999     4.258402  
1 1 1 -3  -25 10 o 28.325  2.2142 7794.30    1201.57   7818.52    1670.93   7768.36    1729.11   28.285  3.1102 28.179  3.2361 0.1061134      4.488390  
1 1 1 -3  -25 11 o 10.719  3.2608 1112.36    735.120   1112.36    735.120   0.0000     0.0000    10.719  3.2608 ?       ?      0.000000       3.260844  
1 1 1 -3  -25 12 o 12.057  3.1078 1456.71    728.197   1891.10    1382.69   1289.98    856.622   14.146  4.4995 11.549  3.5214 2.597143       5.713607  
1 1 1 -3  -25 13 o 16.917  2.9275 2843.12    921.841   4074.69    1581.45   2209.29    1134.52   20.168  4.1971 14.859  3.9038 5.309083       5.731942  
1 1 1 -3  -25 14 f 33.321  2.3823 10776.05   1522.94   13976.56   2223.69   7948.75    2090.03   37.922  3.0624 28.425  3.9110 9.497250       4.967293  
1 1 1 -3  -25 15 o 14.843  2.7161 2194.56    749.903   1669.53    1130.32   2607.35    1002.24   13.167  4.0508 16.136  3.3268 -2.969339      5.241832  
1 1 1 -3  -25 16 o 5.1915  2.1507 61.484     352.632   325.461    500.412   -198.9048  497.000   7.0089  2.6691 5.3600  2.3851 1.648920       3.579462  
1 1 1 -3  -25 17 o 28.956  2.2025 8143.10    1222.41   7831.64    1697.05   8478.96    1762.29   28.303  3.1585 29.465  3.1456 -1.161837      4.457661  
1 1 1 -3  -25 18 o 5.3351  2.3171 -79.2550   443.659   -232.8610  1019.04   -43.3306   492.815   7.9897  3.4903 5.7478  2.4689 2.241887       4.275235  
1 1 1 -3  -25 19 o 27.193  2.2512 7189.02    1171.62   9118.62    1633.29   5143.57    1681.60   30.603  2.7944 22.750  3.9720 7.853153       4.856449  
1 1 1 -3  -25 20 o 25.004  2.4971 6097.32    1189.69   8098.93    1797.62   4537.35    1586.96   28.773  3.2944 21.331  3.9993 7.442236       5.181416  
1 1 1 -3  -25 21 o 25.028  2.5506 6111.32    1215.58   9635.84    1837.29   3367.39    1621.12   31.441  3.0648 18.318  4.5919 13.12284       5.520705  
1 1 1 -3  -25 22 o 24.590  2.5864 5903.10    1209.85   9672.86    1837.94   3020.60    1607.15   31.502  3.0596 17.396  4.6815 14.10643       5.592628  
1 1 1 -3  -25 23 o 6.1235  2.6008 -0.4865    535.872   432.536    1136.86   -124.1776  607.606   9.8323  3.9398 6.2051  2.7031 3.627275       4.777939  
1 1 1 -3  -24 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -24 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -24 3  o 5.4824  2.0803 202.551    303.319   202.551    303.319   0.0000     0.0000    5.4824  2.0803 ?       ?      0.000000       2.080298  
1 1 1 -3  -24 4  f 21.753  2.3279 4621.71    962.764   4621.71    962.764   0.0000     0.0000    21.753  2.3279 ?       ?      0.000000       2.327867  
1 1 1 -3  -24 5  o 6.4987  2.5665 219.856    475.708   219.856    475.708   0.0000     0.0000    6.4987  2.5665 ?       ?      0.000000       2.566503  
1 1 1 -3  -24 6  o 18.605  3.8326 3466.31    1331.21   3466.31    1331.21   0.0000     0.0000    18.605  3.8326 ?       ?      0.000000       3.832580  
1 1 1 -3  -24 7  o 11.449  2.6134 1316.60    565.071   1127.39    781.472   1523.95    818.044   10.849  3.3734 12.360  3.3458 -1.511587      4.751256  
1 1 1 -3  -24 8  o 27.660  2.2069 7434.62    1169.08   6375.61    1619.79   8586.12    1689.04   25.474  3.3756 29.669  2.9885 -4.195646      4.508412  
1 1 1 -3  -24 9  o 29.950  2.2239 8709.46    1277.11   9525.96    1770.34   7823.47    1844.13   31.269  2.9672 28.254  3.4512 3.014122       4.551403  
1 1 1 -3  -24 10 o 22.518  2.4788 4955.35    1060.13   6875.82    1598.33   3446.85    1416.56   26.494  3.1879 18.533  4.0696 7.961168       5.169541  
1 1 1 -3  -24 11 o 20.999  2.5887 4322.44    1027.58   7216.16    1560.55   2107.30    1365.36   27.169  3.0255 14.725  4.4366 12.44453       5.369975  
1 1 1 -3  -24 12 o 8.7134  2.7206 725.597    507.727   286.111    862.270   958.846    628.174   8.4547  3.4159 9.9434  3.0122 -1.488696      4.554296  
1 1 1 -3  -24 13 o 7.1473  2.5110 431.442    429.355   481.652    565.964   363.367    658.999   7.8697  2.8690 7.8325  3.0420 0.3717709E-01  4.181449  
1 1 1 -3  -24 14 o 20.509  2.2327 4109.79    870.073   3356.08    1206.97   4925.21    1255.40   18.333  3.5372 22.388  2.9773 -4.055054      4.623458  
1 1 1 -3  -24 15 o 16.621  2.3356 2719.95    729.034   2541.30    1014.53   2910.70    1048.32   15.920  3.4031 17.073  3.2989 -1.153103      4.739617  
1 1 1 -3  -24 16 o 14.192  2.4600 2001.09    649.816   2011.38    906.901   1990.24    931.551   14.149  3.3677 14.078  3.4531 0.7172394E-01  4.823423  
1 1 1 -3  -24 17 o 30.178  2.2097 8841.29    1278.91   8498.97    1775.56   9210.37    1843.65   29.498  3.1663 30.723  3.1520 -1.224888      4.467693  
1 1 1 -3  -24 18 o 21.550  2.5815 4548.71    1053.03   6378.91    1630.49   3239.07    1379.26   25.477  3.3986 17.959  4.0711 7.518469       5.303227  
1 1 1 -3  -24 19 o 38.563  2.3885 14414.78   1770.05   17976.32   2562.46   11164.49   2447.93   43.035  3.1041 33.788  3.8183 9.247040       4.920846  
1 1 1 -3  -24 20 o 22.693  2.6058 5038.12    1121.29   7544.84    1727.63   3213.66    1473.90   27.759  3.2864 17.886  4.3167 9.872849       5.425311  
1 1 1 -3  -24 21 o 21.715  2.6407 4620.42    1084.65   6700.95    1686.15   3151.80    1416.65   26.120  3.4251 17.712  4.2048 8.407982       5.423237  
1 1 1 -3  -24 22 o 21.592  2.6932 4571.87    1098.71   7373.54    1711.18   2606.67    1433.15   27.437  3.2954 16.183  4.4484 11.25347       5.536062  
1 1 1 -3  -24 23 f 29.176  2.4735 8278.93    1380.57   11451.94   2064.44   5711.92    1856.87   34.294  3.1524 23.977  4.1609 10.31644       5.220234  
1 1 1 -3  -24 24 o 9.1838  2.9639 788.752    598.357   41.304     1195.40   1038.64    691.177   9.2269  3.9001 10.366  3.1636 -1.138649      5.021843  
1 1 1 -3  -24 25 o 12.777  2.9369 1639.98    709.519   3171.29    1503.50   1201.25    804.766   17.773  4.4032 11.156  3.4154 6.617279       5.572584  
1 1 1 -3  -23 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -23 2  o 11.409  3.3427 1277.37    783.723   1277.37    783.723   0.0000     0.0000    11.409  3.3427 ?       ?      0.000000       3.342673  
1 1 1 -3  -23 3  o 18.555  2.4077 3380.44    842.442   3380.44    842.442   0.0000     0.0000    18.555  2.4077 ?       ?      0.000000       2.407661  
1 1 1 -3  -23 4  o 5.2255  2.1510 75.599     349.705   75.599     349.705   0.0000     0.0000    5.2255  2.1510 ?       ?      0.000000       2.150962  
1 1 1 -3  -23 5  o 9.7469  3.5671 730.849    876.171   730.849    876.171   0.0000     0.0000    9.7469  3.5671 ?       ?      0.000000       3.567074  
1 1 1 -3  -23 6  o 4.1867  1.8560 -108.3761  298.137   -108.3761  298.137   0.0000     0.0000    4.1867  1.8560 ?       ?      0.000000       1.856007  
1 1 1 -3  -23 7  o 19.114  2.2657 3577.39    820.100   3350.72    1152.95   3809.52    1166.76   18.338  3.3801 19.611  3.1903 -1.272659      4.647948  
1 1 1 -3  -23 8  o 9.1437  3.0171 767.224    618.360   2039.10    1186.75   293.221    724.479   14.359  4.0853 7.8992  3.1518 6.460081       5.159811  
1 1 1 -3  -23 9  o 18.948  2.7504 3539.23    977.061   5469.40    1552.22   2272.58    1257.43   23.540  3.5225 15.115  4.1715 8.425016       5.459770  
1 1 1 -3  -23 10 o 41.775  2.3429 16904.08   1882.57   21359.93   2647.59   12347.43   2677.37   46.941  2.9353 35.538  3.9687 11.40265       4.936243  
1 1 1 -3  -23 11 o 53.465  2.4179 27657.90   2490.08   31063.13   3462.23   24009.02   3583.95   56.629  3.1786 49.722  3.7602 6.907055       4.923687  
1 1 1 -3  -23 12 o 39.771  2.2692 15323.05   1735.65   16858.32   2401.80   13644.98   2511.00   41.676  3.0043 37.427  3.5152 4.249069       4.624155  
1 1 1 -3  -23 13 o 15.229  2.3763 2293.27    676.103   2409.39    941.545   2169.65    971.466   15.506  3.2483 14.695  3.4776 0.8109388      4.758692  
1 1 1 -3  -23 14 o 29.171  2.1999 8263.64    1230.19   8543.40    1711.07   7964.31    1769.93   29.590  3.0374 28.532  3.2712 1.057158       4.463895  
1 1 1 -3  -23 15 o 15.524  2.3839 2381.21    691.895   2017.55    964.746   2766.36    992.834   14.177  3.5357 16.645  3.2048 -2.467933      4.772039  
1 1 1 -3  -23 16 o 30.510  2.2104 9035.84    1293.56   8726.29    1797.82   9368.13    1862.66   29.895  3.1618 30.987  3.1566 -1.092319      4.467810  
1 1 1 -3  -23 17 o 10.889  2.6762 1190.61    558.688   1076.51    771.800   1316.21    809.776   10.646  3.3587 11.583  3.3988 -0.9378080     4.778360  
1 1 1 -3  -23 18 o 14.739  2.1114 2140.37    583.826   2465.16    731.906   1572.16    968.070   15.787  2.4824 12.661  3.7166 3.126741       4.469406  
1 1 1 -3  -23 19 o 27.153  2.2700 7169.24    1179.46   8354.40    1658.86   5957.59    1677.30   29.263  2.9767 24.573  3.6448 4.690453       4.705896  
1 1 1 -3  -23 20 o 58.836  2.1939 33472.69   2488.45   44355.06   3678.35   24289.16   3379.06   67.717  2.8189 50.030  3.5198 17.68626       4.509414  
1 1 1 -3  -23 21 o 25.615  2.3862 6390.36    1166.80   9142.26    1689.69   3882.06    1613.17   30.634  2.8903 19.665  4.3619 10.96869       5.232601  
1 1 1 -3  -23 22 o 34.087  2.4417 11277.33   1596.71   16656.61   2350.57   6668.57    2175.73   41.428  2.9575 25.905  4.5130 15.52267       5.395680  
1 1 1 -3  -23 23 o 38.727  3.4814 14599.03   2576.00   14599.03   2576.00   0.0000     0.0000    38.727  3.4814 ?       ?      0.000000       3.481428  
1 1 1 -3  -23 24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -23 25 o 9.0663  3.5583 451.021    909.438   196.537    1450.82   615.740    1167.23   10.426  4.3444 10.358  4.0412 0.6857014E-01  5.933399  
1 1 1 -3  -23 26 o 15.124  3.4082 2296.91    971.521   3038.18    1335.21   1462.92    1416.25   17.390  4.0513 13.080  4.5630 4.309744       6.101977  
1 1 1 -3  -22 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -22 2  o 50.857  2.4427 25032.65   2392.09   25032.65   2392.09   0.0000     0.0000    50.857  2.4427 ?       ?      0.000000       2.442683  
1 1 1 -3  -22 3  o 17.577  2.3790 3037.63    786.826   3037.63    786.826   0.0000     0.0000    17.577  2.3790 ?       ?      0.000000       2.379005  
1 1 1 -3  -22 4  o 10.495  2.7515 1102.33    564.384   1102.33    564.384   0.0000     0.0000    10.495  2.7515 ?       ?      0.000000       2.751501  
1 1 1 -3  -22 5  o 36.712  2.2716 13063.90   1602.63   11250.47   2211.22   15070.58   2326.06   33.962  3.4178 39.386  3.0826 -5.423412      4.602601  
1 1 1 -3  -22 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -22 7  o 8.5385  2.7664 679.741    520.978   844.923    1075.14   629.054    595.570   10.657  3.9426 8.5362  2.9602 2.120337       4.930147  
1 1 1 -3  -22 8  o 26.802  2.3588 6989.91    1208.48   8975.32    1775.07   5274.67    1649.89   30.333  3.0726 23.064  3.8391 7.268965       4.917277  
1 1 1 -3  -22 9  o 17.449  2.3105 2991.41    759.466   2500.78    1030.07   3575.78    1124.19   15.785  3.4734 18.987  3.1781 -3.201907      4.707948  
1 1 1 -3  -22 10 o 33.057  2.2220 10599.24   1410.24   10694.36   1943.29   10493.41   2049.74   33.138  3.0716 32.802  3.2796 0.3356514      4.493391  
1 1 1 -3  -22 11 o 43.989  2.3062 18735.95   1952.29   19838.00   2708.03   17543.36   2817.09   45.219  3.1202 42.483  3.4637 2.735386       4.661799  
1 1 1 -3  -22 12 f 66.759  2.5995 43099.58   3345.03   44983.65   4675.52   41124.07   4787.64   68.161  3.5643 65.148  3.8221 3.012627       5.226171  
1 1 1 -3  -22 13 f 46.719  2.3313 21128.41   2096.72   21440.76   2916.47   20794.28   3016.49   47.011  3.2321 46.281  3.3987 0.7294922      4.690115  
1 1 1 -3  -22 14 o 11.244  2.5962 1270.03    552.368   1307.01    768.419   1230.48    794.569   11.504  3.2920 11.248  3.3834 0.2558250      4.720719  
1 1 1 -3  -22 15 o 30.042  1.6614 8741.32    960.163   8885.66    1129.98   8366.40    1821.13   30.273  1.9431 29.252  3.2801 1.020712       3.812454  
1 1 1 -3  -22 16 o 28.601  2.2119 7945.89    1212.25   7645.64    1683.34   8269.35    1747.20   27.959  3.1736 29.093  3.1605 -1.133602      4.478897  
1 1 1 -3  -22 17 o 23.017  2.2403 5163.89    983.235   4679.61    1362.50   5690.12    1420.31   21.762  3.3493 24.073  3.1290 -2.311388      4.583514  
1 1 1 -3  -22 18 o 19.183  2.3146 3605.07    840.183   3016.46    1163.81   4245.75    1214.19   17.354  3.5910 20.737  3.1292 -3.382456      4.763091  
1 1 1 -3  -22 19 o 30.975  2.2247 9312.43    1321.93   7761.64    1837.66   10975.51   1903.04   28.141  3.4538 33.584  2.9646 -5.442993      4.551658  
1 1 1 -3  -22 20 o 38.093  2.2524 14060.34   1649.56   12815.11   2324.49   15323.59   2341.26   36.275  3.3561 39.717  3.0763 -3.442211      4.552738  
1 1 1 -3  -22 21 o 36.418  3.1964 12904.92   2225.22   12904.92   2225.22   0.0000     0.0000    36.418  3.1964 ?       ?      0.000000       3.196351  
1 1 1 -3  -22 22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -22 23 o 19.921  2.8818 3911.64    1076.50   2774.77    1451.25   5302.46    1605.17   16.662  4.4329 23.143  3.7173 -6.480890      5.785248  
1 1 1 -3  -22 24 o 31.035  2.5242 9361.75    1499.83   9146.80    2087.54   9591.10    2156.30   30.566  3.6058 31.306  3.6340 -0.7403564     5.119354  
1 1 1 -3  -22 25 o 20.731  2.8357 4227.31    1105.59   4176.11    1493.53   4289.39    1644.44   20.453  3.9238 20.697  4.2563 -0.2440968     5.789016  
1 1 1 -3  -22 26 o 38.656  2.4633 14487.23   1829.32   15469.82   2540.44   13429.07   2636.34   39.887  3.3282 37.106  3.7295 2.781754       4.998665  
1 1 1 -3  -22 27 o 24.532  2.5158 5872.13    1175.03   5871.17    1536.53   5873.49    1823.56   24.431  3.3443 24.342  4.0193 0.8921432E-01  5.228654  
1 1 1 -3  -21 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -21 2  f 3.6810  1.6274 -76.8811   227.708   -76.8811   227.708   0.0000     0.0000    3.6810  1.6274 ?       ?      0.000000       1.627406  
1 1 1 -3  -21 3  o 22.175  2.2822 4798.31    963.396   4798.31    963.396   0.0000     0.0000    22.175  2.2822 ?       ?      0.000000       2.282221  
1 1 1 -3  -21 4  o 36.150  2.2704 12668.78   1577.07   13793.12   2184.81   11445.65   2278.77   37.673  3.0285 34.251  3.4940 3.422276       4.623787  
1 1 1 -3  -21 5  o 66.780  2.6301 43128.25   3385.33   42660.66   4696.13   43634.12   4884.58   66.366  3.6785 67.116  3.7839 -0.7493744     5.277180  
1 1 1 -3  -21 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -21 7  o 60.244  2.5228 35107.00   2928.67   36401.30   4097.55   33755.28   4187.44   61.300  3.4755 59.010  3.6930 2.290634       5.071219  
1 1 1 -3  -21 8  o 42.245  2.2774 17282.99   1851.12   15277.10   2564.65   19464.50   2674.57   39.632  3.3832 44.790  3.1114 -5.157696      4.596363  
1 1 1 -3  -21 9  o 51.305  2.3854 25471.23   2356.95   24405.65   3284.81   26602.04   3383.86   50.158  3.4114 52.380  3.3629 -2.221527      4.790283  
1 1 1 -3  -21 10 o 22.944  2.2514 5132.14    984.752   5301.90    1368.99   4950.12    1417.57   23.223  3.1323 22.390  3.3838 0.8324356      4.611040  
1 1 1 -3  -21 11 o 21.578  2.2159 4543.24    910.273   4988.51    1268.09   4069.89    1307.46   22.533  2.9877 20.245  3.4688 2.287096       4.578050  
1 1 1 -3  -21 12 o 34.283  2.2117 11396.41   1456.50   10446.73   2029.50   12405.02   2091.51   32.731  3.2538 35.711  3.0622 -2.980835      4.468103  
1 1 1 -3  -21 13 o 36.749  2.2338 13088.85   1577.89   13052.40   2198.58   13127.56   2265.87   36.632  3.1380 36.730  3.2271 -0.9836960E-01 4.501276  
1 1 1 -3  -21 14 o 26.233  2.2078 6692.07    1108.15   6543.91    1539.27   6851.48    1596.62   25.842  3.1493 26.446  3.1906 -0.6041718     4.483108  
1 1 1 -3  -21 15 o 32.765  2.2163 10413.80   1394.17   8788.75    1937.90   12157.22   2007.24   29.976  3.4080 35.359  2.9669 -5.382359      4.518464  
1 1 1 -3  -21 16 o 28.754  2.2119 8030.92    1218.86   7777.77    1695.14   8301.89    1753.82   28.204  3.1668 29.150  3.1662 -0.9464340     4.478133  
1 1 1 -3  -21 17 o 14.328  2.5037 2040.26    667.561   965.278    921.541   3227.20    968.344   10.593  3.6817 18.059  2.8727 -7.465658      4.669843  
1 1 1 -3  -21 18 o 44.219  2.3051 18932.28   1961.73   17557.40   2736.91   20384.95   2813.26   42.509  3.3613 45.835  3.1983 -3.326714      4.639707  
1 1 1 -3  -21 19 o 37.994  3.1724 14036.12   2306.52   14036.12   2306.52   0.0000     0.0000    37.994  3.1724 ?       ?      0.000000       3.172417  
1 1 1 -3  -21 20 o 33.492  3.2380 10932.66   2068.24   0.0000     0.0000    10932.66   2068.24   ?       ?      33.492  3.2380 0.000000       3.237969  
1 1 1 -3  -21 21 o 20.242  2.5706 4020.11    982.245   3431.68    1286.53   4842.47    1520.91   18.521  3.7261 22.096  3.6945 -3.575159      5.247176  
1 1 1 -3  -21 22 f 9.4447  3.5963 591.242    908.439   889.470    1451.29   399.113    1164.87   11.816  4.5341 9.8546  3.9743 1.961798       6.029380  
1 1 1 -3  -21 23 f 20.171  2.9939 4014.58    1130.95   4722.45    1606.31   3318.73    1592.60   21.777  3.9656 18.184  4.5473 3.592571       6.033563  
1 1 1 -3  -21 24 o 33.206  2.5044 10707.46   1594.15   10453.74   2241.65   10967.07   2267.51   32.705  3.6092 33.513  3.5578 -0.8083687     5.067966  
1 1 1 -3  -21 25 o 65.185  2.4823 41088.57   3119.13   42358.32   4677.86   40072.12   4185.36   66.130  3.6773 64.331  3.3807 1.798775       4.995189  
1 1 1 -3  -21 26 o 13.279  3.7341 1748.17    997.400   970.930    1334.83   2730.68    1500.79   11.687  4.3795 16.563  4.5519 -4.875856      6.316595  
1 1 1 -3  -21 27 o 12.470  3.6012 1532.31    915.541   1364.87    1259.63   1719.84    1333.03   12.507  4.3065 13.605  4.4265 -1.098176      6.175728  
1 1 1 -3  -21 28 o 29.692  2.5541 8576.18    1450.34   7340.30    2005.20   9932.04    2100.28   27.294  3.9163 31.884  3.4667 -4.590008      5.230238  
1 1 1 -3  -20 1  o 28.665  2.2356 7982.50    1227.79   7982.50    1227.79   0.0000     0.0000    28.665  2.2356 ?       ?      0.000000       2.235561  
1 1 1 -3  -20 2  o 9.9704  2.5253 997.177    486.698   997.177    486.698   0.0000     0.0000    9.9704  2.5253 ?       ?      0.000000       2.525314  
1 1 1 -3  -20 3  o 23.396  2.2041 5332.24    984.104   5332.24    984.104   0.0000     0.0000    23.396  2.2041 ?       ?      0.000000       2.204055  
1 1 1 -3  -20 4  o 55.593  2.4714 29901.83   2646.67   30081.82   3663.08   29705.23   3828.31   55.710  3.4212 55.348  3.6012 0.3625526      4.967206  
1 1 1 -3  -20 5  o 37.273  2.2504 13463.89   1612.36   11749.21   2230.61   15340.06   2333.29   34.719  3.3691 39.740  3.0639 -5.020741      4.553937  
1 1 1 -3  -20 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -20 7  o 33.186  2.2031 10681.23   1403.93   9783.17    1945.54   11656.97   2027.95   31.666  3.2264 34.610  3.0658 -2.943222      4.450686  
1 1 1 -3  -20 8  o 38.247  2.2553 14174.58   1658.44   14366.66   2294.77   13964.56   2399.50   38.446  3.1174 37.884  3.3130 0.5620232      4.549073  
1 1 1 -3  -20 9  o 43.809  2.2885 18582.94   1929.46   15436.13   2684.91   21943.62   2774.65   39.827  3.5272 47.574  3.0358 -7.747681      4.653791  
1 1 1 -3  -20 10 o 15.793  2.3294 2460.38    689.162   2940.71    961.259   1952.38    988.558   17.202  3.0028 13.963  3.6322 3.239161       4.712682  
1 1 1 -3  -20 11 o 28.332  2.2067 7797.89    1197.87   7118.48    1656.22   8543.10    1734.58   26.957  3.2467 29.585  3.0811 -2.627787      4.475943  
1 1 1 -3  -20 12 o 56.778  2.4480 31187.01   2677.90   30431.94   3743.19   31978.59   3832.65   56.031  3.4764 57.443  3.4711 -1.411877      4.912575  
1 1 1 -3  -20 13 o 57.023  2.4530 31455.64   2695.05   31485.27   3766.08   31424.54   3858.33   56.999  3.4373 56.938  3.5262 0.6063461E-01  4.924316  
1 1 1 -3  -20 14 o 30.332  2.2106 8931.28    1286.05   8668.05    1788.08   9213.37    1851.04   29.795  3.1555 30.727  3.1646 -0.9321747     4.468944  
1 1 1 -3  -20 15 o 76.280  2.7434 56258.20   4034.87   51494.35   5653.83   61202.63   5759.99   72.915  4.0308 79.524  3.7612 -6.609245      5.513043  
1 1 1 -3  -20 16 o 39.377  2.2589 15021.69   1710.59   14035.91   2384.54   16066.85   2455.30   37.984  3.2828 40.669  3.1507 -2.684917      4.550159  
1 1 1 -3  -20 17 o 5.1109  2.2698 -170.6012  447.883   -170.6012  447.883   0.0000     0.0000    5.1109  2.2698 ?       ?      0.000000       2.269788  
1 1 1 -3  -20 18 o 28.044  3.2492 7696.29    1727.22   0.0000     0.0000    7696.29    1727.22   ?       ?      28.044  3.2492 0.000000       3.249171  
1 1 1 -3  -20 19 o 55.957  2.2098 30281.61   2383.25   26561.59   3031.63   36299.76   3855.99   52.361  3.0107 61.225  3.2731 -8.864197      4.447186  
1 1 1 -3  -20 20 o 32.187  2.2561 10052.80   1393.48   8547.20    1944.10   11643.64   1998.37   29.548  3.4731 34.593  3.0215 -5.045078      4.603489  
1 1 1 -3  -20 21 o 47.473  2.4639 21820.75   2251.20   18891.52   3159.65   24840.80   3208.26   44.073  3.7478 50.613  3.3003 -6.540310      4.993789  
1 1 1 -3  -20 22 o 27.020  2.4496 7107.58    1264.34   6919.54    1683.61   7350.77    1914.68   26.558  3.3575 27.340  3.7230 -0.7812195     5.013341  
1 1 1 -3  -20 23 o 35.069  2.4813 11934.97   1669.61   11350.73   2348.60   12531.89   2373.96   34.094  3.6224 35.858  3.4715 -1.763985      5.017302  
1 1 1 -3  -20 24 o 35.213  2.4833 12032.82   1677.92   12321.55   2360.19   11737.76   2385.90   35.552  3.4822 34.677  3.6157 0.8743591      5.019903  
1 1 1 -3  -20 25 o 8.2481  3.3322 272.621    820.452   765.864    1183.33   -184.0051  1138.56   10.769  4.1036 8.5817  3.7197 2.187135       5.538517  
1 1 1 -3  -20 26 o 17.206  3.2754 2954.41    1048.64   2854.11    1489.12   3053.07    1476.95   16.897  4.4881 17.443  4.3887 -0.5460281     6.277233  
1 1 1 -3  -20 27 o 35.411  2.4843 12167.38   1688.09   12708.46   2360.09   11600.58   2415.52   36.116  3.4246 34.464  3.6864 1.651924       5.031664  
1 1 1 -3  -20 28 o 19.209  3.0174 3649.22    1082.47   3694.96    1473.08   3595.54    1595.98   19.196  4.0983 18.918  4.4444 0.2783909      6.045543  
1 1 1 -3  -20 29 o 18.848  4.4423 3569.21    1590.35   0.0000     0.0000    3569.21    1590.35   ?       ?      18.848  4.4423 0.000000       4.442267  
1 1 1 -3  -19 1  o 42.834  2.3194 17768.76   1911.52   17768.76   1911.52   0.0000     0.0000    42.834  2.3194 ?       ?      0.000000       2.319423  
1 1 1 -3  -19 2  o 72.704  2.7122 51111.28   3801.41   51111.28   3801.41   0.0000     0.0000    72.704  2.7122 ?       ?      0.000000       2.712195  
1 1 1 -3  -19 3  f 29.811  3.0863 8673.01    1751.10   8673.01    1751.10   0.0000     0.0000    29.811  3.0863 ?       ?      0.000000       3.086254  
1 1 1 -3  -19 4  o 13.488  2.4011 1809.60    602.502   2644.80    811.425   783.268    899.498   16.339  2.6631 9.9746  3.6197 6.364726       4.493836  
1 1 1 -3  -19 5  o 44.810  2.3221 19440.58   2002.58   19854.28   2783.49   18996.68   2883.31   45.231  3.2074 44.224  3.4021 1.007229       4.675657  
1 1 1 -3  -19 6  o 81.917  4.1010 64958.33   6467.07   0.0000     0.0000    64958.33   6467.07   ?       ?      81.917  4.1010 0.000000       4.100976  
1 1 1 -3  -19 7  o 89.424  4.1990 77386.91   7231.37   77386.91   7231.37   0.0000     0.0000    89.424  4.1990 ?       ?      0.000000       4.199039  
1 1 1 -3  -19 8  o 14.937  2.4081 2209.19    671.022   2355.45    911.412   2036.07    991.585   15.335  3.1819 14.246  3.6025 1.088246       4.806509  
1 1 1 -3  -19 9  o 39.186  2.2602 14876.31   1703.18   16238.07   2364.95   13409.00   2454.89   40.897  3.0156 37.103  3.4661 3.793636       4.594308  
1 1 1 -3  -19 10 o 26.564  2.1863 6860.04    1111.66   6397.41    1548.07   7352.60    1597.34   25.539  3.2094 27.423  3.0687 -1.884256      4.440427  
1 1 1 -3  -19 11 o 39.191  2.2915 14881.78   1726.80   14216.96   2452.06   15535.86   2432.18   38.224  3.3558 39.985  3.1757 -1.761471      4.620213  
1 1 1 -3  -19 12 o 28.744  2.3239 8029.95    1279.01   10701.53   1844.46   5555.45    1775.12   33.163  2.9094 23.657  4.0298 9.506575       4.970269  
1 1 1 -3  -19 13 o 54.611  2.4652 28856.81   2593.23   35877.44   3658.79   21769.88   3676.03   60.875  3.1226 47.308  4.0629 13.56741       5.124286  
1 1 1 -3  -19 14 o 27.071  2.3615 7130.02    1222.23   9776.83    1778.62   4761.94    1682.37   31.684  2.9404 21.847  4.1389 9.836714       5.077069  
1 1 1 -3  -19 15 o 68.185  3.7171 45026.50   4876.15   45026.50   4876.15   0.0000     0.0000    68.185  3.7171 ?       ?      0.000000       3.717087  
1 1 1 -3  -19 16 o 48.873  3.3895 23174.82   3179.34   0.0000     0.0000    23174.82   3179.34   ?       ?      48.873  3.3895 0.000000       3.389534  
1 1 1 -3  -19 17 o 70.871  2.7019 48569.94   3691.21   62598.35   5200.35   34325.79   5240.19   80.446  3.3547 59.445  4.6004 21.00119       5.693638  
1 1 1 -3  -19 18 o 106.456 3.3564 109539.90  6891.83   117041.50  9571.96   101465.10  9930.98   110.003 4.5153 102.384 5.0381 7.618713       6.765394  
1 1 1 -3  -19 19 f 19.648  2.4121 3783.69    896.076   3018.16    1261.51   4563.28    1273.05   17.338  3.8661 21.510  3.1586 -4.171749      4.992321  
1 1 1 -3  -19 20 o 31.266  2.2289 9487.15    1336.99   7874.61    1840.62   11288.31   1945.31   28.350  3.4316 34.060  2.9876 -5.710094      4.549907  
1 1 1 -3  -19 21 o 45.470  2.3369 20016.70   2045.16   18064.49   2858.68   22063.49   2927.11   43.114  3.4624 47.694  3.1964 -4.580177      4.712267  
1 1 1 -3  -19 22 o 34.627  2.2178 11625.59   1475.31   12475.89   1917.51   10392.05   2309.55   35.836  2.7927 32.592  3.7368 3.243774       4.665070  
1 1 1 -3  -19 23 o 19.332  3.0213 3695.42    1091.09   3662.64    1563.96   3726.50    1522.92   19.097  4.3396 19.271  4.2101 -0.1744518     6.046254  
1 1 1 -3  -19 24 o 48.180  2.2432 22462.88   2081.47   21467.74   2690.00   23947.74   3285.89   47.057  2.9753 49.681  3.4461 -2.623672      4.552808  
1 1 1 -3  -19 25 o 20.233  2.9626 4036.92    1123.32   4097.04    1603.03   3978.91    1574.58   20.220  4.2408 19.923  4.2238 0.2975483      5.985348  
1 1 1 -3  -19 26 o 21.446  2.8435 4518.92    1148.67   4380.73    1589.61   4669.93    1661.72   20.941  4.0773 21.631  4.1284 -0.6901283     5.802438  
1 1 1 -3  -19 27 o 7.7969  3.2430 118.922    806.375   -330.2676  1158.15   541.581    1123.42   8.4041  3.6946 10.040  3.9505 -1.635550      5.408935  
1 1 1 -3  -19 28 o 25.735  2.6720 6464.13    1308.68   6560.23    1831.06   6363.77    1871.10   25.791  3.7892 25.371  3.9471 0.4193077      5.471509  
1 1 1 -3  -19 29 o 31.005  2.2861 9333.08    1359.21   8742.92    1732.75   10277.07   2191.48   29.937  3.0392 32.429  3.5575 -2.492723      4.678976  
1 1 1 -3  -19 30 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -18 1  o 119.518 3.5948 138058.20  8287.83   138058.20  8287.83   0.0000     0.0000    119.518 3.5948 ?       ?      0.000000       3.594763  
1 1 1 -3  -18 2  o 70.215  2.6665 47674.01   3609.13   47674.01   3609.13   0.0000     0.0000    70.215  2.6665 ?       ?      0.000000       2.666456  
1 1 1 -3  -18 3  o 62.203  2.5663 37424.42   3076.17   40582.95   4260.31   33983.97   4446.38   64.739  3.4197 59.196  3.9113 5.543293       5.195474  
1 1 1 -3  -18 4  o 48.698  2.3592 22952.97   2212.15   17580.82   3063.08   28809.59   3198.21   42.503  3.7708 54.537  3.0487 -12.03422      4.849111  
1 1 1 -3  -18 5  o 54.203  2.4196 28426.05   2526.46   24720.02   3518.04   32372.83   3630.51   50.466  3.6340 57.809  3.2652 -7.343143      4.885446  
1 1 1 -3  -18 6  o 56.366  2.4501 30736.42   2660.66   26319.95   3704.69   35440.96   3823.60   52.077  3.7079 60.494  3.2852 -8.417316      4.953890  
1 1 1 -3  -18 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -18 8  o 97.673  3.1689 92215.27   5969.39   110212.00  8387.87   73746.47   8497.17   106.757 4.0759 87.245  5.0650 19.51255       6.501280  
1 1 1 -3  -18 9  o 90.835  3.0681 79763.57   5374.38   111737.40  7572.41   47310.52   7628.95   107.510 3.6525 69.763  5.7125 37.74656       6.780326  
1 1 1 -3  -18 10 o 103.482 3.3130 103507.70  6612.36   145463.70  9317.54   60938.26   9385.42   122.674 3.9380 79.200  6.1852 43.47443       7.332468  
1 1 1 -3  -18 11 o 45.899  2.4248 20399.34   2141.71   28521.78   3067.60   12674.97   2991.49   54.269  2.9379 35.963  4.3988 18.30651       5.289661  
1 1 1 -3  -18 12 o 25.045  2.5061 6117.36    1195.87   8793.58    1820.96   4087.84    1585.76   30.008  3.1910 20.201  4.2019 9.807753       5.276242  
1 1 1 -3  -18 13 o 45.811  3.4567 20379.86   3035.56   20379.86   3035.56   0.0000     0.0000    45.811  3.4567 ?       ?      0.000000       3.456663  
1 1 1 -3  -18 14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -18 15 o 33.169  2.4527 10681.47   1559.99   15289.58   2308.00   6805.54    2116.71   39.676  3.0352 26.201  4.3347 13.47505       5.291650  
1 1 1 -3  -18 16 o 24.865  1.9069 6005.24    908.685   7765.75    1603.65   5172.65    1102.82   28.201  2.9900 23.007  2.5234 5.193996       3.912529  
1 1 1 -3  -18 17 o 75.315  2.6154 54838.45   3798.24   56244.61   5119.06   53116.07   5665.46   76.241  3.4860 74.061  3.9757 2.179955       5.287538  
1 1 1 -3  -18 18 o 47.519  2.3667 21857.75   2165.06   23545.54   3036.67   20112.78   3087.68   49.276  3.2085 45.501  3.5417 3.774670       4.778899  
1 1 1 -3  -18 19 o 31.858  1.9037 9834.99    1165.91   13452.82   2068.72   8150.96    1411.41   37.213  2.9015 28.942  2.5513 8.271000       3.863683  
1 1 1 -3  -18 20 o 31.847  1.5873 9817.76    973.174   10313.60   1411.82   9368.90    1343.29   32.604  2.2562 31.067  2.2542 1.536419       3.189328  
1 1 1 -3  -18 21 o 39.166  2.2975 14862.88   1730.14   14827.83   2425.23   14899.21   2468.93   39.052  3.2450 39.142  3.2967 -0.9020615E-01 4.625853  
1 1 1 -3  -18 22 o 51.319  1.9902 25468.94   1968.70   30468.51   2949.30   21450.94   2643.97   56.106  2.7301 47.042  2.9248 9.064407       4.001002  
1 1 1 -3  -18 23 o 17.465  3.1639 3036.65    1027.84   2790.61    1496.66   3256.27    1414.04   16.726  4.5249 18.004  4.1517 -1.278648      6.140888  
1 1 1 -3  -18 24 o 18.678  3.1135 3459.78    1083.60   3630.62    1556.61   3299.15    1509.35   19.012  4.3359 18.122  4.3649 0.8901157      6.152440  
1 1 1 -3  -18 25 o 17.404  3.2418 3019.51    1049.49   2843.29    1508.90   3184.65    1460.69   16.876  4.5338 17.805  4.2974 -0.9296436     6.246840  
1 1 1 -3  -18 26 o 62.181  2.6123 37400.73   3129.95   35669.38   4394.00   39184.13   4459.56   60.661  3.7694 63.598  3.6462 -2.936665      5.244354  
1 1 1 -3  -18 27 o 67.775  2.3869 44410.10   3119.29   44100.59   4424.23   44716.02   4398.56   67.495  3.4052 67.967  3.3615 -0.4726791     4.784859  
1 1 1 -3  -18 28 o 15.458  3.4788 2399.44    1013.35   2947.37    1435.89   1855.75    1430.32   17.141  4.3355 14.120  4.5845 3.020514       6.309858  
1 1 1 -3  -18 29 o 39.229  2.4665 14918.41   1859.18   13042.26   2589.76   16913.58   2670.64   36.563  3.7194 41.718  3.3428 -5.155506      5.000778  
1 1 1 -3  -18 30 o 14.539  4.5206 2024.81    1403.38   0.0000     0.0000    2024.81    1403.38   ?       ?      14.539  4.5206 0.000000       4.520591  
1 1 1 -3  -17 1  o 140.415 5.6834 190693.70  15379.80  190693.70  15379.80  0.0000     0.0000    140.415 5.6834 ?       ?      0.000000       5.683378  
1 1 1 -3  -17 2  o 61.245  2.5181 36280.73   2971.94   36280.73   2971.94   0.0000     0.0000    61.245  2.5181 ?       ?      0.000000       2.518061  
1 1 1 -3  -17 3  o 16.352  2.3397 2634.47    717.826   3235.64    990.303   1968.92    1041.99   18.074  2.9380 14.042  3.7654 4.031944       4.776057  
1 1 1 -3  -17 4  o 43.731  2.3076 18517.45   1941.97   17306.87   2690.28   19834.51   2806.11   42.205  3.3276 45.207  3.2356 -3.001560      4.641332  
1 1 1 -3  -17 5  o 100.393 3.2174 97421.22   6229.92   109957.70  8735.70   84446.30   8887.13   106.627 4.2508 93.386  4.9454 13.24113       6.521211  
1 1 1 -3  -17 6  o 138.675 4.0120 185847.80  10733.16  208627.91  15092.17  162535.91  15267.30  146.893 5.3289 129.596 6.1174 17.29691       8.112987  
1 1 1 -3  -17 7  o 23.960  3.2114 5642.72    1448.60   0.0000     0.0000    5642.72    1448.60   ?       ?      23.960  3.2114 0.000000       3.211397  
1 1 1 -3  -17 8  o 166.479 6.4863 268025.31  20814.00  268025.31  20814.00  0.0000     0.0000    166.479 6.4863 ?       ?      0.000000       6.486331  
1 1 1 -3  -17 9  o 119.598 3.6225 138243.00  8357.26   174789.50  11769.09  101070.50  11869.45  134.465 4.5386 102.130 6.0450 32.33549       7.559166  
1 1 1 -3  -17 10 o 87.494  2.9843 74005.46   5035.20   89907.87   7092.08   57842.40   7149.96   96.418  3.8163 77.247  4.8168 19.17139       6.145399  
1 1 1 -3  -17 11 o 47.040  2.7628 21440.48   2498.81   21440.48   2498.81   0.0000     0.0000    47.040  2.7628 ?       ?      0.000000       2.762809  
1 1 1 -3  -17 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -17 13 o 61.734  3.6426 36927.99   4323.49   36927.99   4323.49   0.0000     0.0000    61.734  3.6426 ?       ?      0.000000       3.642636  
1 1 1 -3  -17 14 o 191.414 5.5904 354092.41  20643.24  368435.91  31705.92  343537.91  27197.76  195.153 8.4326 188.471 7.4873 6.682114       11.27687  
1 1 1 -3  -17 15 o 52.306  2.4161 26474.91   2434.05   29793.72   3408.19   23019.98   3477.38   55.455  3.1959 48.684  3.7269 6.771519       4.909582  
1 1 1 -3  -17 16 o 81.493  2.8491 64205.16   4476.96   68718.34   6282.75   59549.52   6381.14   84.271  3.8708 78.417  4.2293 5.854431       5.733265  
1 1 1 -3  -17 17 o 122.035 3.6365 143931.80  8560.91   154812.80  12049.40  132840.41  12165.34  126.524 4.9408 117.167 5.3908 9.356697       7.312487  
1 1 1 -3  -17 18 o 39.217  2.3164 14902.60   1746.58   19176.95   2454.35   10517.25   2486.01   44.472  2.8731 32.758  4.0134 11.71378       4.935806  
1 1 1 -3  -17 19 o 90.625  3.0235 79392.95   5284.27   90981.85   7428.66   67522.59   7518.32   96.987  3.9746 83.492  4.6816 13.49528       6.141187  
1 1 1 -3  -17 20 o 32.663  1.8694 10335.33   1174.27   10698.96   1442.84   9621.95    2020.91   33.210  2.2632 31.385  3.3879 1.825106       4.074312  
1 1 1 -3  -17 21 o 44.892  2.3537 19513.30   2033.43   22533.38   2856.65   16411.27   2895.15   48.209  3.0845 41.061  3.6904 7.148289       4.809676  
1 1 1 -3  -17 22 f 6.7059  2.6499 232.861    507.403   547.340    737.857   -49.2722   698.881   8.7234  3.2587 6.8741  2.9462 1.849298       4.393068  
1 1 1 -3  -17 23 o 58.379  2.5710 32972.38   2891.44   37132.52   4068.00   28724.74   4110.56   61.918  3.4152 54.399  3.9394 7.518929       5.213707  
1 1 1 -3  -17 24 o 26.365  2.6461 6779.42    1329.08   5713.95    1889.71   7822.41    1869.67   23.971  4.2370 28.246  3.5025 -4.275312      5.497227  
1 1 1 -3  -17 25 o 53.484  2.0849 27663.77   2149.37   28547.92   3064.42   26807.61   3015.52   54.294  2.9335 52.606  2.9804 1.688560       4.181884  
1 1 1 -3  -17 26 o 58.912  2.5816 33576.72   2929.99   34096.93   4116.47   33042.54   4171.35   59.314  3.6108 58.379  3.7192 0.9345551      5.183680  
1 1 1 -3  -17 27 o 40.812  2.4755 16142.46   1941.94   16800.71   2729.85   15468.09   2763.09   41.571  3.4308 39.859  3.6293 1.712017       4.994249  
1 1 1 -3  -17 28 o 23.692  2.7846 5494.74    1249.76   5760.81    1761.54   5225.09    1773.38   24.117  3.9165 22.908  4.1618 1.209015       5.714858  
1 1 1 -3  -17 29 f 48.341  2.2334 22613.06   2079.42   23288.72   2672.97   21577.32   3309.44   49.028  2.8351 47.129  3.6649 1.899277       4.633498  
1 1 1 -3  -17 30 o 8.8761  3.5090 406.395    890.054   346.022    1338.46   454.257    1191.73   10.335  4.2260 10.069  4.0340 0.2664509      5.842251  
1 1 1 -3  -17 31 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -16 1  o 39.117  2.2456 14823.52   1689.29   14823.52   1689.29   0.0000     0.0000    39.117  2.2456 ?       ?      0.000000       2.245647  
1 1 1 -3  -16 2  f 53.171  3.3797 27409.97   3452.53   27409.97   3452.53   0.0000     0.0000    53.171  3.3797 ?       ?      0.000000       3.379740  
1 1 1 -3  -16 3  o 27.728  2.2177 7471.21    1177.65   7665.71    1621.56   7254.13    1713.11   28.011  3.0467 27.206  3.3299 0.8044949      4.513348  
1 1 1 -3  -16 4  o 58.450  2.4969 33049.47   2812.00   37668.64   3919.26   28148.88   4036.89   62.373  3.2651 53.851  3.9083 8.522373       5.092729  
1 1 1 -3  -16 5  o 94.050  3.0954 85504.25   5614.58   98062.70   7859.40   72415.70   8023.56   100.693 4.0499 86.465  4.8242 14.22816       6.298749  
1 1 1 -3  -16 6  f 69.191  2.6478 46295.34   3531.59   52463.83   4927.76   39781.37   5063.87   73.629  3.4754 64.054  4.1154 9.574768       5.386518  
1 1 1 -3  -16 7  o 61.814  2.5792 36960.15   3072.17   51765.30   4317.05   21769.58   4372.88   73.154  3.0625 47.232  4.8635 25.92235       5.747406  
1 1 1 -3  -16 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -16 9  o 70.139  2.6730 47572.34   3614.01   57472.19   5072.96   37370.00   5149.88   77.073  3.4167 62.060  4.3240 15.01332       5.510964  
1 1 1 -3  -16 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -16 11 o 195.771 7.4691 370620.41  28187.11  0.0000     0.0000    370620.41  28187.11  ?       ?      195.771 7.4691 0.000000       7.469117  
1 1 1 -3  -16 12 o 77.461  2.7698 58012.91   4136.74   58617.21   5793.94   57384.54   5908.20   77.817  3.8675 76.987  3.9874 0.8307343      5.554915  
1 1 1 -3  -16 13 f 142.148 4.0490 195270.30  11104.00  193037.30  15631.76  197544.70  15776.10  141.274 5.7414 142.917 5.7275 -1.643097      8.109787  
1 1 1 -3  -16 14 o 28.312  2.2820 7790.07    1237.15   8112.90    1733.87   7455.26    1765.74   28.812  3.1683 27.579  3.3862 1.232918       4.637291  
1 1 1 -3  -16 15 o 71.299  2.6844 49156.39   3689.65   57927.09   5171.06   40060.21   5266.13   77.376  3.4694 64.269  4.2670 13.10674       5.499473  
1 1 1 -3  -16 16 o 78.383  2.7898 59400.89   4216.25   58690.44   5914.15   60135.14   6012.41   77.862  3.9460 78.816  3.9628 -0.9540787     5.592333  
1 1 1 -3  -16 17 f 32.650  2.3005 10344.42   1441.26   11169.76   2027.81   9501.86    2048.84   33.866  3.1361 31.178  3.4610 2.688526       4.670518  
1 1 1 -3  -16 18 o 54.150  2.1423 28358.33   2235.90   29226.92   2862.93   27000.11   3580.02   54.950  2.7062 52.761  3.5339 2.188999       4.451054  
1 1 1 -3  -16 19 o 88.175  2.9800 75159.85   5067.18   87348.62   7122.25   62666.40   7210.72   95.031  3.8890 80.425  4.6626 14.60629       6.071587  
1 1 1 -3  -16 20 o 59.487  2.2655 34219.02   2597.87   34503.82   3361.24   33796.50   4094.11   59.705  2.9240 59.051  3.6073 0.6543999      4.643518  
1 1 1 -3  -16 21 o 44.527  2.3426 19197.22   2007.32   17895.43   2817.92   20538.28   2860.10   42.913  3.4287 46.005  3.2399 -3.092255      4.717322  
1 1 1 -3  -16 22 o 13.741  2.6691 1886.01    682.764   2198.87    1065.06   1667.74    889.601   14.804  3.7281 12.927  3.4848 1.876497       5.103207  
1 1 1 -3  -16 23 o 60.165  2.2922 35003.66   2658.44   34466.72   3446.04   35792.91   4178.00   59.669  3.0001 60.778  3.5753 -1.108868      4.667260  
1 1 1 -3  -16 24 o 28.092  2.6067 7685.94    1398.08   7622.07    1988.25   7748.42    1966.29   27.839  3.7971 28.083  3.7167 -0.2444515     5.313354  
1 1 1 -3  -16 25 o 16.867  3.3144 2843.06    1041.09   3324.77    1496.71   2391.52    1449.10   18.192  4.3242 15.595  4.5386 2.596548       6.268728  
1 1 1 -3  -16 26 o 39.387  2.4718 15038.80   1870.69   15466.81   2633.71   14603.00   2657.57   39.873  3.4543 38.722  3.5949 1.150822       4.985528  
1 1 1 -3  -16 27 o 24.370  2.5938 5799.79    1202.03   6217.42    1633.36   5306.38    1775.35   25.140  3.4556 23.093  4.1325 2.046114       5.386935  
1 1 1 -3  -16 28 o 60.504  2.2199 35396.06   2589.44   35822.24   3677.93   34977.18   3646.31   60.827  3.1416 60.103  3.1525 0.7242622      4.450572  
1 1 1 -3  -16 29 o 24.453  2.7405 5846.32    1271.93   5262.54    1789.30   6442.64    1808.42   22.988  4.1845 25.555  3.7780 -2.566769      5.637643  
1 1 1 -3  -16 30 f 14.394  3.6111 2079.30    1002.03   1168.40    1349.94   3197.05    1495.37   12.202  4.4334 17.842  4.3741 -5.640316      6.228004  
1 1 1 -3  -16 31 o 20.403  4.3452 4173.91    1659.66   0.0000     0.0000    4173.91    1659.66   ?       ?      20.403  4.3452 0.000000       4.345235  
1 1 1 -3  -15 1  o 56.641  2.4508 31036.99   2674.48   31036.99   2674.48   0.0000     0.0000    56.641  2.4508 ?       ?      0.000000       2.450785  
1 1 1 -3  -15 2  o 112.063 3.4579 121377.00  7474.49   128442.60  10454.37  113988.40  10690.63  115.237 4.7075 108.530 5.1150 6.707451       6.951561  
1 1 1 -3  -15 3  o 29.892  2.2097 8675.16    1266.61   10709.51   1743.67   6402.49    1842.97   33.190  2.7449 25.461  3.8698 7.728832       4.744439  
1 1 1 -3  -15 4  f 185.199 5.0361 331432.81  17995.10  347174.41  25346.20  315433.31  25552.87  189.489 6.9380 180.591 7.3421 8.897949       10.10160  
1 1 1 -3  -15 5  o 46.008  2.3141 20490.73   2049.50   21375.14   2846.86   19539.19   2952.91   46.943  3.1586 44.852  3.4352 2.091156       4.666654  
1 1 1 -3  -15 6  o 40.375  2.2569 15790.10   1752.81   17614.06   2437.71   13837.62   2522.14   42.606  2.9815 37.693  3.5050 4.912785       4.601520  
1 1 1 -3  -15 7  o 150.287 4.2477 218267.30  12316.01  236605.50  17333.24  199568.41  17502.94  156.430 5.7474 143.623 6.3259 12.80647       8.546896  
1 1 1 -3  -15 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -15 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -15 10 o 149.966 4.2379 217336.30  12261.36  234736.00  17260.51  199611.50  17420.96  155.810 5.7461 143.640 6.2954 12.16956       8.523473  
1 1 1 -3  -15 11 o 17.306  2.0034 2930.76    657.211   3076.62    1101.26   2850.09    819.050   17.555  3.3708 16.988  2.5773 0.5668774      4.243247  
1 1 1 -3  -15 12 o 62.526  2.3031 37801.71   2776.30   39731.57   4288.16   36408.97   3642.87   64.051  3.4797 61.328  3.0857 2.723804       4.650835  
1 1 1 -3  -15 13 o 54.298  2.4195 28525.24   2530.69   27442.05   3534.06   29665.26   3625.57   53.198  3.4587 55.322  3.4101 -2.124710      4.857063  
1 1 1 -3  -15 14 f 95.274  3.0888 87740.54   5675.64   85201.93   7972.27   90349.50   8081.98   93.831  4.4119 96.633  4.3418 -2.802139      6.190022  
1 1 1 -3  -15 15 o 34.643  2.2710 11638.69   1510.98   11520.24   2113.01   11762.64   2161.53   34.390  3.2189 34.750  3.2590 -0.3593445     4.580639  
1 1 1 -3  -15 16 o 56.817  2.1852 31217.88   2393.24   32391.43   3064.35   29382.69   3832.03   57.853  2.7506 55.044  3.6251 2.809353       4.550502  
1 1 1 -3  -15 17 o 64.294  2.5662 39979.08   3179.88   36745.75   4456.93   43331.43   4538.22   61.573  3.7661 66.896  3.5253 -5.322529      5.158612  
1 1 1 -3  -15 18 o 148.101 4.4415 211984.50  12688.92  218082.41  19022.45  207096.09  17031.81  150.139 6.5765 146.324 6.0402 3.814972       8.929421  
1 1 1 -3  -15 19 o 101.905 3.2302 100375.30  6349.08   106123.50  8929.57   94498.09   9029.17   104.742 4.4245 98.812  4.7455 5.929108       6.488090  
1 1 1 -3  -15 20 f 62.616  2.5663 37922.74   3096.73   45785.51   4348.14   29829.44   4411.42   68.781  3.2829 55.425  4.1515 13.35598       5.292706  
1 1 1 -3  -15 21 o 50.867  2.0798 25026.06   2038.76   26280.31   2577.50   22929.80   3332.19   52.106  2.5693 48.599  3.5754 3.506947       4.402827  
1 1 1 -3  -15 22 o 85.438  2.9271 70568.65   4822.55   74871.90   6777.29   66154.90   6863.75   87.965  3.9999 82.659  4.3147 5.306206       5.883527  
1 1 1 -3  -15 23 o 50.764  2.0443 24924.05   2000.09   23256.11   3273.50   25917.64   2526.53   48.952  3.4855 51.746  2.5360 -2.794006      4.310420  
1 1 1 -3  -15 24 o 18.646  2.8616 3435.02    997.573   4451.93    1600.29   2788.69    1275.79   21.115  4.0720 16.661  4.0130 4.453783       5.717073  
1 1 1 -3  -15 25 o 18.603  3.1596 3434.90    1094.56   4152.37    1572.72   2760.92    1524.29   20.369  4.1394 16.658  4.5911 3.710449       6.181635  
1 1 1 -3  -15 26 o 58.693  2.3414 33317.23   2648.58   34255.81   4102.00   32646.17   3468.52   59.453  3.5894 58.063  3.1046 1.390896       4.745708  
1 1 1 -3  -15 27 o 36.956  2.4882 13247.48   1765.46   14906.03   2488.90   11567.87   2504.66   39.149  3.3234 34.399  3.8355 4.750229       5.074982  
1 1 1 -3  -15 28 o 76.606  2.7025 56737.52   3991.90   58494.09   5857.84   55214.50   5454.51   77.733  3.9147 75.525  3.7514 2.207962       5.422017  
1 1 1 -3  -15 29 o 35.464  2.4960 12204.23   1698.56   12277.14   2376.81   12128.13   2428.25   35.484  3.5146 35.255  3.6178 0.2285538      5.043860  
1 1 1 -3  -15 30 o 46.870  2.1770 21257.72   1965.13   19368.05   3085.14   22547.84   2549.16   44.640  3.6094 48.245  2.7474 -3.604290      4.536049  
1 1 1 -3  -15 31 o 9.1880  3.4513 594.336    830.026   777.096    1127.03   377.720    1226.99   10.630  4.0153 10.023  4.0656 0.6072350      5.714198  
1 1 1 -3  -14 1  o 196.687 5.3095 373822.81  20149.44  373822.81  20149.44  0.0000     0.0000    196.687 5.3095 ?       ?      0.000000       5.309527  
1 1 1 -3  -14 2  o 72.787  2.7232 51228.85   3821.22   56305.01   5299.00   45729.30   5515.55   76.276  3.6075 68.690  4.1776 7.585747       5.519609  
1 1 1 -3  -14 3  o 41.479  2.2618 16662.98   1805.01   15497.66   2491.40   17950.41   2618.68   39.929  3.2592 42.999  3.1759 -3.069504      4.550728  
1 1 1 -3  -14 4  o 125.842 3.7168 153049.59  9023.08   159881.09  12659.40  145995.20  12864.20  128.575 5.1085 122.841 5.4361 5.733543       7.459730  
1 1 1 -3  -14 5  o 61.430  2.5094 36499.85   2970.72   38138.85   4132.59   34747.23   4273.43   62.754  3.4230 59.872  3.7142 2.881298       5.050922  
1 1 1 -3  -14 6  o 100.914 4.4803 98527.84   8709.75   98527.84   8709.75   0.0000     0.0000    100.914 4.4803 ?       ?      0.000000       4.480308  
1 1 1 -3  -14 7  o 54.163  3.4633 28442.67   3603.57   0.0000     0.0000    28442.67   3603.57   ?       ?      54.163  3.4633 0.000000       3.463260  
1 1 1 -3  -14 8  o 131.943 3.8539 168245.41  9809.56   189714.80  13787.24  146234.70  13959.98  140.076 5.1052 122.921 5.8979 17.15461       7.800535  
1 1 1 -3  -14 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -14 10 o 125.919 3.6955 153233.80  8976.82   149255.30  12611.48  157319.80  12780.50  124.215 5.2693 127.535 5.1999 -3.320366      7.403006  
1 1 1 -3  -14 11 o 44.072  2.2972 18806.68   1948.49   18592.00   2711.89   19035.77   2801.46   43.760  3.2317 44.277  3.2999 -0.5169640     4.618845  
1 1 1 -3  -14 12 o 85.420  2.9017 70537.08   4779.75   70020.70   6693.61   71074.33   6827.56   85.058  4.0869 85.694  4.1378 -0.6365814     5.815836  
1 1 1 -3  -14 13 o 62.081  2.5242 37276.09   3019.98   38121.19   4219.04   36388.12   4324.71   62.735  3.4962 61.278  3.6713 1.457394       5.069706  
1 1 1 -3  -14 14 o 54.860  2.4263 29118.09   2564.27   27835.60   3581.97   30466.28   3672.58   53.578  3.4807 56.067  3.4079 -2.489296      4.871241  
1 1 1 -3  -14 15 o 91.096  3.0105 80218.68   5288.91   79456.38   7423.25   81004.61   7537.35   90.612  4.2539 91.492  4.2777 -0.8793640     6.032819  
1 1 1 -3  -14 16 o 23.938  2.3504 5586.72    1072.62   7727.07    1507.86   3394.25    1526.11   28.148  2.8114 18.381  4.3647 9.767591       5.191763  
1 1 1 -3  -14 17 o 155.700 4.5784 234289.59  13751.82  249071.09  18331.98  215266.91  20796.30  160.497 5.9246 149.134 7.2424 11.36249       9.356955  
1 1 1 -3  -14 18 o 70.104  2.3447 47508.55   3169.99   44913.25   4482.56   50104.96   4483.52   68.115  3.4186 71.962  3.2344 -3.847099      4.706191  
1 1 1 -3  -14 19 o 42.509  3.2965 17553.82   2685.11   17553.82   2685.11   0.0000     0.0000    42.509  3.2965 ?       ?      0.000000       3.296504  
1 1 1 -3  -14 20 o 161.860 4.7079 253190.20  14700.53  287277.09  19552.13  208862.59  22296.53  172.384 5.8817 146.860 7.8904 25.52405       9.841403  
1 1 1 -3  -14 21 o 112.482 3.4427 122284.00  7469.62   128968.30  10511.70  115465.90  10616.35  115.473 4.7237 109.236 5.0461 6.236908       6.912057  
1 1 1 -3  -14 22 o 57.764  2.2411 32268.14   2495.37   31753.37   3212.19   33051.62   3962.84   57.271  2.9139 58.399  3.5303 -1.128021      4.577468  
1 1 1 -3  -14 23 o 47.759  2.3814 22079.71   2189.52   22912.46   3072.13   21220.05   3121.35   48.601  3.2926 46.749  3.4824 1.851650       4.792499  
1 1 1 -3  -14 24 o 57.256  2.2104 31701.73   2439.47   32596.13   3867.54   31110.77   3143.72   57.997  3.4689 56.689  2.8810 1.308739       4.509238  
1 1 1 -3  -14 25 o 34.044  2.5048 11251.80   1635.28   10523.64   2316.17   11975.53   2309.12   32.802  3.7220 35.047  3.4567 -2.244137      5.079512  
1 1 1 -3  -14 26 o 70.760  2.5545 48410.44   3485.02   46421.78   5205.51   50025.82   4691.59   69.226  3.9096 71.898  3.3884 -2.671730      5.173632  
1 1 1 -3  -14 27 o 90.755  3.0547 79621.86   5346.21   79586.16   7510.82   79658.53   7611.55   90.684  4.3010 90.723  4.3571 -0.3864288E-01 6.122313  
1 1 1 -3  -14 28 f 34.489  2.1923 11532.43   1452.66   10718.78   2314.02   12061.63   1866.21   33.114  3.6806 35.235  2.7647 -2.121037      4.603331  
1 1 1 -3  -14 29 o 40.431  2.1778 15829.98   1694.14   16532.25   2155.52   14695.17   2740.07   41.288  2.7184 38.835  3.6981 2.452930       4.589715  
1 1 1 -3  -14 30 o 39.975  2.2051 15477.44   1695.71   14640.29   2148.34   16860.95   2761.79   38.831  2.8854 41.643  3.4655 -2.811985      4.509490  
1 1 1 -3  -14 31 o 24.140  2.5142 5688.18    1154.97   6369.50    1498.24   4690.28    1813.20   25.495  3.1071 21.639  4.4862 3.855606       5.457134  
1 1 1 -3  -13 1  o 91.559  3.0152 81035.57   5324.21   81035.57   5324.21   0.0000     0.0000    91.559  3.0152 ?       ?      0.000000       3.015198  
1 1 1 -3  -13 2  o 35.113  2.2206 11952.55   1498.05   12388.14   2054.39   11457.94   2189.15   35.692  3.0085 34.284  3.3491 1.407616       4.501897  
1 1 1 -3  -13 3  o 68.343  2.6220 45168.18   3454.28   48646.93   4799.68   41430.31   4975.22   70.892  3.5168 65.383  3.9587 5.508530       5.295232  
1 1 1 -3  -13 4  o 82.546  3.9853 65947.64   6334.39   65947.64   6334.39   0.0000     0.0000    82.546  3.9853 ?       ?      0.000000       3.985348  
1 1 1 -3  -13 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -13 6  o 109.943 3.4070 116828.70  7225.16   140609.50  10130.78  92211.62   10307.35  120.594 4.3572 97.568  5.4925 23.02590       7.010862  
1 1 1 -3  -13 7  o 46.557  2.2815 20980.10   2045.11   18472.05   2834.76   23702.34   2953.32   43.606  3.3929 49.447  3.1085 -5.840843      4.601538  
1 1 1 -3  -13 8  o 43.629  2.2574 18429.61   1895.52   18084.66   2626.62   18804.49   2738.20   43.160  3.1734 44.010  3.2445 -0.8499489     4.538431  
1 1 1 -3  -13 9  o 46.699  3.3528 21166.13   3003.62   0.0000     0.0000    21166.13   3003.62   ?       ?      46.699  3.3528 0.000000       3.352827  
1 1 1 -3  -13 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -13 11 o 262.481 6.8302 665717.31  34593.11  675481.00  48825.49  655876.00  49019.17  264.315 9.5811 260.439 9.7634 3.875824       13.67920  
1 1 1 -3  -13 12 o 101.354 3.2021 99291.52   6259.78   100282.50  8778.76   98266.44   8928.48   101.811 4.4758 100.774 4.5999 1.036171       6.418068  
1 1 1 -3  -13 13 o 136.963 3.9321 181287.00  10389.91  177860.30  14616.87  184786.59  14771.45  135.603 5.5935 138.225 5.5448 -2.621490      7.876109  
1 1 1 -3  -13 14 o 36.954  2.2653 13236.11   1608.93   14496.52   2244.94   11904.96   2307.08   38.628  3.0337 34.941  3.4645 3.686150       4.605040  
1 1 1 -3  -13 15 o 122.179 3.8822 144288.00  9148.49   139424.91  12930.90  149161.70  12944.93  120.033 5.5937 124.170 5.4112 -4.137405      7.782710  
1 1 1 -3  -13 16 o 56.299  2.4496 30663.25   2656.95   28040.23   3715.86   33407.21   3800.56   53.768  3.5993 58.723  3.3654 -4.955486      4.927541  
1 1 1 -3  -13 17 o 48.949  2.3812 23190.69   2244.21   25451.63   3142.36   20836.95   3206.19   51.241  3.1913 46.313  3.6133 4.928337       4.820867  
1 1 1 -3  -13 18 o 123.048 3.6357 146328.59  8630.10   132317.00  12144.65  160621.30  12265.87  116.936 5.3924 128.879 4.9373 -11.94370      7.311261  
1 1 1 -3  -13 19 o 62.513  2.3309 37786.61   2809.05   38018.40   3660.20   37454.44   4381.60   62.674  3.0330 62.173  3.6655 0.5017471      4.757664  
1 1 1 -3  -13 20 o 68.203  2.6407 44983.71   3471.60   47136.48   4870.40   42760.26   4949.73   69.774  3.6269 66.433  3.8749 3.341019       5.307455  
1 1 1 -3  -13 21 o 36.526  1.9189 12917.86   1348.80   14611.15   2327.32   12061.49   1655.09   38.773  3.1348 35.258  2.4459 3.514778       3.976116  
1 1 1 -3  -13 22 o 68.478  2.6448 45347.52   3491.06   46355.55   4898.48   44307.04   4976.68   69.189  3.6792 67.631  3.8260 1.558617       5.307999  
1 1 1 -3  -13 23 o 46.955  2.3757 21344.00   2147.29   21123.19   3013.08   21571.88   3060.95   46.650  3.3671 47.144  3.3845 -0.4941597     4.774163  
1 1 1 -3  -13 24 o 59.842  2.2725 34629.03   2621.47   36259.43   4108.13   33509.11   3404.79   61.179  3.4915 58.832  3.0067 2.347092       4.607709  
1 1 1 -3  -13 25 o 47.324  2.1903 21671.79   1996.33   22372.40   2618.27   20698.90   3085.36   48.051  2.8341 46.168  3.4862 1.883198       4.492888  
1 1 1 -3  -13 26 o 69.391  2.4093 46550.65   3223.74   44111.89   4569.23   48967.80   4548.94   67.498  3.5174 71.135  3.3205 -3.637199      4.837120  
1 1 1 -3  -13 27 o 85.836  2.9172 71227.05   4828.74   63662.44   6670.25   79556.59   6999.38   81.085  4.2747 90.681  4.0067 -9.595940      5.858943  
1 1 1 -3  -13 28 o 68.993  2.3979 46018.00   3190.13   43915.97   4513.67   48116.03   4509.38   67.349  3.4821 70.512  3.3208 -3.163063      4.811765  
1 1 1 -3  -13 29 o 70.769  2.5858 48424.85   3528.09   52371.91   4717.40   43414.77   5314.81   73.571  3.3288 66.926  4.1323 6.645103       5.306305  
1 1 1 -3  -13 30 o 64.659  2.4709 40428.82   3079.72   42136.07   4055.07   38101.92   4734.12   65.981  3.1918 62.693  3.9299 3.287678       5.062770  
1 1 1 -3  -13 31 o 28.389  2.1557 7827.26    1173.04   6935.62    1591.91   8886.63    1735.21   26.614  3.1588 30.186  3.0169 -3.572563      4.368058  
1 1 1 -3  -13 32 o 25.784  2.4205 6476.15    1191.20   6809.73    1525.74   5955.38    1906.35   26.380  3.0510 24.492  4.1803 1.888012       5.175234  
1 1 1 -3  -12 1  o 85.605  4.0588 70921.40   6690.90   70921.40   6690.90   0.0000     0.0000    85.605  4.0588 ?       ?      0.000000       4.058751  
1 1 1 -3  -12 2  o 136.354 3.9245 179678.59  10323.54  175333.30  14446.26  184213.59  14758.12  134.636 5.5680 138.010 5.5485 -3.373901      7.860612  
1 1 1 -3  -12 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -12 4  o 165.580 6.5105 265145.91  20777.89  0.0000     0.0000    265145.91  20777.89  ?       ?      165.580 6.5105 0.000000       6.510464  
1 1 1 -3  -12 5  o 195.498 5.2626 369316.91  19850.62  383025.59  27953.42  355370.91  28194.15  199.032 7.2848 191.689 7.6313 7.343201       10.55012  
1 1 1 -3  -12 6  o 122.174 3.6338 144259.09  8564.29   155850.41  12011.42  132272.41  12214.60  126.949 4.9086 116.914 5.4246 10.03481       7.315750  
1 1 1 -3  -12 7  o 161.742 4.4888 252802.00  14007.64  262970.19  19704.08  242412.70  19917.22  164.910 6.1980 158.310 6.5286 6.599762       9.002150  
1 1 1 -3  -12 8  o 230.953 6.0674 515401.31  27038.29  507990.59  38128.33  522897.81  38348.46  229.203 8.6293 232.549 8.5535 -3.346237      12.15017  
1 1 1 -3  -12 9  o 102.498 3.2517 101546.70  6428.34   113977.30  8964.57   88388.87   9223.04   108.560 4.2843 95.544  5.0161 13.01688       6.596725  
1 1 1 -3  -12 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -12 11 o 305.795 11.117 904136.12  65544.79  904136.12  65544.79  0.0000     0.0000    305.795 11.117 ?       ?      0.000000       11.11736  
1 1 1 -3  -12 12 o 163.540 4.5178 258452.30  14254.82  257590.41  20070.07  259329.70  20249.86  163.205 6.3800 163.755 6.4156 -0.5495300     9.047948  
1 1 1 -3  -12 13 o 80.285  2.8117 62315.45   4352.66   62097.51   6092.27   62542.69   6220.92   80.096  3.9508 80.380  4.0203 -0.2838440     5.636625  
1 1 1 -3  -12 14 o 319.970 8.1966 989246.38  50607.82  971208.62  71484.04  1007372.00 71656.80  316.928 11.699 322.789 11.513 -5.861053      16.41450  
1 1 1 -3  -12 15 o 138.937 4.1417 186562.00  11100.48  171583.80  16488.85  198976.91  15011.80  133.147 6.4315 143.447 5.4287 -10.29947      8.416389  
1 1 1 -3  -12 16 o 59.385  2.4863 34112.44   2845.07   30124.77   3978.70   38285.05   4069.92   55.731  3.7180 62.877  3.3639 -7.146217      5.013898  
1 1 1 -3  -12 17 o 178.788 4.8811 308885.50  16837.46  326320.81  23742.19  291244.31  23881.97  183.710 6.7033 173.525 7.1418 10.18564       9.794854  
1 1 1 -3  -12 18 f 112.970 3.4505 123348.60  7519.23   132942.00  10577.09  113546.70  10691.42  117.243 4.6809 108.318 5.1255 8.924316       6.941275  
1 1 1 -3  -12 19 o 117.021 3.5169 132347.70  7938.78   122987.80  11168.12  141908.00  11287.08  112.740 5.1430 121.132 4.8347 -8.391304      7.058647  
1 1 1 -3  -12 20 o 115.487 3.5470 128906.00  7901.57   106740.20  11437.07  149147.09  10929.25  104.987 5.6619 124.198 4.5644 -19.21145      7.272611  
1 1 1 -3  -12 21 o 85.427  2.7962 70543.90   4606.92   72141.28   6519.09   68950.35   6511.25   86.347  3.9196 84.407  4.0059 1.939293       5.604509  
1 1 1 -3  -12 22 o 66.927  2.4410 43309.57   3149.78   42459.48   4155.53   44457.45   4828.82   66.231  3.2589 67.752  3.7046 -1.521156      4.934017  
1 1 1 -3  -12 23 f 103.821 3.2952 104185.90  6598.46   94113.65   9397.82   113979.30  9266.82   98.601  4.9512 108.555 4.4296 -9.954880      6.643454  
1 1 1 -3  -12 24 f 50.631  3.3969 24864.74   3302.24   24864.74   3302.24   0.0000     0.0000    50.631  3.3969 ?       ?      0.000000       3.396897  
1 1 1 -3  -12 25 o 71.205  2.6942 49028.23   3698.19   50865.43   5185.57   47126.66   5275.64   72.484  3.7169 69.750  3.9325 2.733826       5.411042  
1 1 1 -3  -12 26 o 24.225  2.5094 5727.32    1156.97   4213.57    1759.65   6880.07    1535.56   20.487  4.5645 26.518  3.0542 -6.031107      5.492054  
1 1 1 -3  -12 27 o 106.251 3.3316 109117.20  6827.71   100255.60  9593.55   118212.80  9719.37   101.778 4.8952 110.551 4.5623 -8.773369      6.691590  
1 1 1 -3  -12 28 o 50.650  2.5181 24832.83   2455.36   26923.45   3435.57   22650.08   3510.44   52.695  3.3940 48.283  3.7952 4.411289       5.091492  
1 1 1 -3  -12 29 o 29.204  2.5908 8300.45    1446.06   9397.63    2020.95   7149.35    2070.00   31.007  3.4323 26.901  4.1150 4.105961       5.358557  
1 1 1 -3  -12 30 o 57.174  2.3199 31616.85   2556.19   34633.45   3308.44   27148.94   4026.40   59.820  2.8722 52.876  3.9721 6.944706       4.901738  
1 1 1 -3  -12 31 o 49.365  2.2281 23578.66   2118.65   22488.72   2681.87   25388.16   3455.54   48.172  2.8961 51.155  3.5192 -2.982788      4.557710  
1 1 1 -3  -12 32 o 52.940  2.0815 27104.81   2123.93   29980.94   2967.49   24083.94   3041.24   55.653  2.7698 49.841  3.1762 5.811947       4.214208  
1 1 1 -3  -11 1  o 80.018  3.9132 61974.11   6028.72   61974.11   6028.72   0.0000     0.0000    80.018  3.9132 ?       ?      0.000000       3.913161  
1 1 1 -3  -11 2  o 376.347 13.591 1369441.00 98615.16  0.0000     0.0000    1369441.00 98615.16  ?       ?      376.347 13.591 0.000000       13.59061  
1 1 1 -3  -11 3  o 71.914  2.6960 50007.39   3737.60   60941.00   5208.31   38398.32   5366.79   79.370  3.4058 62.903  4.4465 16.46645       5.600993  
1 1 1 -3  -11 4  o 68.067  2.5848 44802.50   3391.59   37737.77   4715.02   52377.19   4882.23   62.392  3.9332 73.569  3.4459 -11.17736      5.229146  
1 1 1 -3  -11 5  o 165.464 4.5562 264566.69  14545.15  258494.80  20466.04  270763.41  20675.45  163.487 6.4951 167.331 6.4099 -3.843979      9.125420  
1 1 1 -3  -11 6  o 55.838  2.4064 30162.20   2588.82   28339.48   3598.07   32118.58   3727.66   54.064  3.4644 57.575  3.3672 -3.511627      4.831145  
1 1 1 -3  -11 7  o 11.529  2.2790 1328.60    489.400   1728.14    653.602   818.738    738.352   13.141  2.6667 9.6414  3.2979 3.499397       4.241150  
1 1 1 -3  -11 8  o 215.477 5.6869 448644.59  23644.44  421479.59  33333.16  476155.00  33544.41  208.760 8.2844 221.924 7.8392 -13.16391      11.40546  
1 1 1 -3  -11 9  o 72.255  2.6624 50480.84   3708.72   49817.33   5170.54   51183.96   5322.62   71.730  3.7455 72.707  3.8040 -0.9768372     5.338459  
1 1 1 -3  -11 10 o 156.654 6.2162 237337.50  18768.73  0.0000     0.0000    237337.50  18768.73  ?       ?      156.654 6.2162 0.000000       6.216226  
1 1 1 -3  -11 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -11 12 o 73.764  2.6955 52610.07   3833.33   50191.66   5355.37   55151.07   5489.42   71.993  3.8660 75.480  3.7779 -3.487282      5.405402  
1 1 1 -3  -11 13 o 113.292 3.5109 124054.40  7672.31   128896.50  10548.65  118615.90  11179.39  115.440 4.7417 110.710 5.2437 4.730072       7.069702  
1 1 1 -3  -11 14 o 158.808 4.6108 243730.50  14126.11  215364.70  21293.79  266025.91  18878.30  149.160 7.4154 165.877 5.9025 -16.71779      9.477783  
1 1 1 -3  -11 15 o 99.432  4.5226 95665.11   8661.74   0.0000     0.0000    95665.11   8661.74   ?       ?      99.432  4.5226 0.000000       4.522575  
1 1 1 -3  -11 16 o 114.058 3.4526 125733.10  7596.29   120563.80  10676.01  131033.80  10810.82  111.630 4.9646 116.391 4.8200 -4.761414      6.919563  
1 1 1 -3  -11 17 o 47.411  2.3475 21757.67   2142.65   18187.03   2993.85   25506.93   3067.82   43.248  3.6177 51.302  3.1111 -8.053658      4.771412  
1 1 1 -3  -11 18 o 109.361 3.3686 115594.90  7106.09   116406.20  9988.76   114763.60  10111.42  109.695 4.7263 108.912 4.8193 0.7822266      6.750027  
1 1 1 -3  -11 19 o 108.866 3.3553 114551.20  7045.80   108385.70  9906.42   120863.00  10023.13  105.835 4.8598 111.782 4.6532 -5.946854      6.728314  
1 1 1 -3  -11 20 o 107.892 3.3313 112510.10  6932.77   99709.27   9746.09   125622.10  9863.80   101.495 4.9876 113.971 4.4902 -12.47665      6.711037  
1 1 1 -3  -11 21 o 100.687 3.2190 97991.59   6251.32   103637.60  8763.89   92143.21   8919.56   103.507 4.3943 97.570  4.7479 5.936104       6.469336  
1 1 1 -3  -11 22 o 125.687 3.7040 152671.80  8980.76   145593.80  12640.29  159886.80  12762.01  122.676 5.3483 128.576 5.1500 -5.899612      7.424746  
1 1 1 -3  -11 23 o 120.644 3.6041 140669.09  8387.78   137505.09  11801.49  143899.00  11923.69  119.222 5.1377 121.970 5.0731 -2.748085      7.220313  
1 1 1 -3  -11 24 o 145.310 4.1350 204053.09  11591.98  206409.09  16328.39  201659.00  16459.47  146.091 5.7990 144.393 5.9151 1.698166       8.283538  
1 1 1 -3  -11 25 f 63.633  2.5773 39162.77   3160.64   37720.80   4427.29   40661.49   4513.60   62.392  3.6908 64.791  3.6217 -2.398499      5.170944  
1 1 1 -3  -11 26 o 36.015  2.4212 12581.63   1674.24   15302.95   2437.34   10150.41   2303.76   39.680  3.2080 32.202  3.7762 7.478523       4.954835  
1 1 1 -3  -11 27 o 66.714  2.6647 43045.55   3426.33   37787.11   4797.74   48519.03   4894.85   62.428  4.0005 70.794  3.5920 -8.365845      5.376472  
1 1 1 -3  -11 28 o 62.146  2.6166 37358.69   3133.37   35301.64   4380.75   39513.41   4483.54   60.346  3.7779 63.865  3.6504 -3.519218      5.253403  
1 1 1 -3  -11 29 o 53.552  2.5326 27754.22   2611.84   26588.02   3639.23   28992.95   3750.69   52.349  3.6221 54.679  3.5714 -2.330460      5.086720  
1 1 1 -3  -11 30 o 35.746  2.1809 12384.53   1498.40   14017.58   1902.18   9714.20    2432.39   38.012  2.6070 31.452  4.1022 6.559750       4.860528  
1 1 1 -3  -11 31 o 53.621  2.2110 27810.90   2284.69   32057.25   2961.56   21568.95   3590.65   57.557  2.6717 47.094  3.9854 10.46276       4.798029  
1 1 1 -3  -11 32 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -10 1  o 297.654 10.846 856643.88  62240.63  856643.88  62240.63  0.0000     0.0000    297.654 10.846 ?       ?      0.000000       10.84573  
1 1 1 -3  -10 2  o 155.545 4.3561 233803.80  13072.33  235793.09  18364.89  231760.59  18611.71  156.147 6.1018 154.799 6.2385 1.348450       8.726470  
1 1 1 -3  -10 3  o 319.930 8.2021 988996.62  50634.83  978367.81  71498.45  999691.12  71719.00  318.097 11.658 321.553 11.568 -3.455627      16.42378  
1 1 1 -3  -10 4  o 52.613  2.3646 26782.99   2396.43   20457.91   3329.07   33585.47   3452.42   45.872  3.7917 58.897  3.0456 -13.02489      4.863410  
1 1 1 -3  -10 5  o 105.459 3.2792 107494.60  6670.38   104803.10  9357.70   110275.00  9510.85   104.076 4.6676 106.766 4.6237 -2.689659      6.570015  
1 1 1 -3  -10 6  o 148.254 4.1744 212402.30  11939.85  204156.59  16804.34  220809.09  16967.84  145.282 6.0023 151.108 5.8254 -5.825653      8.364363  
1 1 1 -3  -10 7  o 46.862  2.3033 21256.55   2078.14   20788.84   2889.54   21757.67   2990.95   46.286  3.2533 47.354  3.2910 -1.068855      4.627637  
1 1 1 -3  -10 8  o 76.346  2.7349 56354.16   4025.80   54450.67   5625.48   58352.36   5763.72   74.992  3.8977 77.642  3.8560 -2.649414      5.482778  
1 1 1 -3  -10 9  o 188.643 5.0514 343867.50  18386.22  300982.00  25907.78  387382.91  26097.33  176.386 7.6236 200.181 6.7603 -23.79456      10.18929  
1 1 1 -3  -10 10 o 169.279 4.6780 276908.50  15278.37  305972.31  21517.81  247358.50  21697.06  177.898 6.2730 159.898 7.0436 18.00029       9.432040  
1 1 1 -3  -10 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -10 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -10 13 f 27.724  1.8606 7455.38    990.430   6931.73    1201.48   8565.79    1749.59   26.689  2.3552 29.622  3.1045 -2.932570      3.896747  
1 1 1 -3  -10 14 o 135.624 4.0623 177772.70  10627.86  165291.91  15736.80  188238.59  14410.72  130.686 6.2534 139.519 5.3583 -8.833267      8.235127  
1 1 1 -3  -10 15 o 81.852  4.0697 64853.18   6412.88   0.0000     0.0000    64853.18   6412.88   ?       ?      81.852  4.0697 0.000000       4.069655  
1 1 1 -3  -10 16 o 142.854 4.5173 197249.91  12446.69  192798.41  17595.82  201707.91  17608.76  141.155 6.4720 144.393 6.3301 -3.237656      9.053041  
1 1 1 -3  -10 17 o 115.492 3.6754 128926.30  8187.23   123464.90  11571.12  134401.59  11585.88  112.951 5.3196 117.868 5.1019 -4.916824      7.370711  
1 1 1 -3  -10 18 o 199.508 5.7657 384664.31  22191.56  385220.31  34170.53  384258.59  29183.42  199.537 8.8898 199.341 7.5946 0.1961670      11.69211  
1 1 1 -3  -10 19 o 107.391 3.3654 111470.90  6971.10   97213.84   9976.90   125071.40  9744.45   100.204 5.1731 113.723 4.4455 -13.51855      6.820801  
1 1 1 -3  -10 20 o 109.562 3.4328 116023.60  7254.33   108043.30  10418.66  123533.20  10106.80  105.655 5.1214 113.012 4.6407 -7.357559      6.911202  
1 1 1 -3  -10 21 o 104.820 3.3697 106203.10  6812.35   108076.90  9631.28   104327.10  9636.96   105.689 4.7307 103.832 4.8191 1.857491       6.753003  
1 1 1 -3  -10 22 o 75.672  2.7584 55366.82   4024.31   54386.21   5644.94   56380.27   5738.68   74.947  3.9137 76.312  3.9069 -1.365616      5.529995  
1 1 1 -3  -10 23 o 62.701  2.5517 38024.29   3083.36   36079.84   4333.17   40018.65   4388.43   61.015  3.6947 64.279  3.5489 -3.264053      5.123052  
1 1 1 -3  -10 24 o 98.276  3.1650 93355.64   5999.00   93081.51   8426.14   93637.42   8542.79   98.081  4.4602 98.371  4.5088 -0.2908401     6.342103  
1 1 1 -3  -10 25 o 61.669  3.5830 36846.93   4248.85   36846.93   4248.85   0.0000     0.0000    61.669  3.5830 ?       ?      0.000000       3.582999  
1 1 1 -3  -10 26 o 62.396  2.5598 37656.33   3077.93   36822.48   4304.05   38529.10   4403.33   61.646  3.6314 63.063  3.6309 -1.417252      5.135215  
1 1 1 -3  -10 27 o 21.228  2.9026 4432.19    1158.79   3374.66    1627.23   5520.26    1650.57   18.338  4.6026 23.621  3.7430 -5.282610      5.932435  
1 1 1 -3  -10 28 o 77.277  2.8249 57740.43   4208.78   52945.21   5890.99   62739.98   6015.19   73.932  4.1425 80.513  3.8800 -6.581421      5.675824  
1 1 1 -3  -10 29 o 70.011  2.5826 47394.47   3485.92   45006.16   4638.74   50493.03   5283.66   68.179  3.5351 72.213  3.8021 -4.033493      5.191625  
1 1 1 -3  -10 30 o 31.846  2.1534 9837.80    1316.59   11502.25   1753.91   7689.19    1992.75   34.411  2.6599 27.965  3.7872 6.446552       4.627902  
1 1 1 -3  -10 31 o 52.491  3.5308 26725.81   3558.40   0.0000     0.0000    26725.81   3558.40   ?       ?      52.491  3.5308 0.000000       3.530805  
1 1 1 -3  -10 32 o 23.971  2.3311 5600.80    1065.52   6227.59    1476.03   4918.74    1539.72   25.206  3.0972 22.271  3.7103 2.934889       4.833146  
1 1 1 -3  -9  1  o 93.122  3.0926 83827.03   5553.90   96026.36   7738.34   70867.39   7975.84   99.642  4.0297 85.532  4.8484 14.10993       6.304443  
1 1 1 -3  -9  2  o 140.230 4.0143 190036.09  10860.03  187052.09  15247.02  193109.00  15472.26  139.065 5.6893 141.303 5.6815 -2.237640      8.040309  
1 1 1 -3  -9  3  o 55.399  2.4137 29690.85   2576.15   28011.06   3583.04   31488.45   3706.54   53.748  3.4705 57.005  3.3821 -3.257080      4.845880  
1 1 1 -3  -9  4  o 163.636 4.5157 258755.59  14256.65  246025.80  20074.71  271709.19  20250.32  159.488 6.5315 167.629 6.2664 -8.141495      9.051426  
1 1 1 -3  -9  5  o 128.447 3.7500 159447.50  9292.26   152432.41  13070.28  166617.09  13213.37  125.527 5.4043 131.255 5.2232 -5.728287      7.515840  
1 1 1 -3  -9  6  o 55.125  2.4034 29398.07   2552.50   26065.50   3561.41   32918.07   3660.19   51.832  3.5799 58.296  3.2642 -6.463631      4.844625  
1 1 1 -3  -9  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -9  8  o 198.221 5.7051 379716.41  21816.86  383029.59  28639.67  375135.50  33675.98  199.027 7.4644 196.903 8.8788 2.123199       11.59964  
1 1 1 -3  -9  9  o 120.436 3.5887 140184.20  8337.64   141439.80  11718.61  138897.09  11865.16  120.924 5.0290 119.825 5.1393 1.098434       7.190549  
1 1 1 -3  -9  10 o 230.999 6.0527 515605.69  26978.18  477725.00  38066.68  553831.62  38239.71  222.250 8.8869 239.348 8.2854 -17.09731      12.15006  
1 1 1 -3  -9  11 o 164.185 4.5508 260494.30  14415.54  277495.81  20306.01  243220.09  20468.27  169.409 6.2172 158.567 6.6991 10.84189       9.139589  
1 1 1 -3  -9  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -9  13 o 169.704 4.6498 278299.19  15224.52  269276.19  21442.98  287471.31  21619.55  166.860 6.6677 172.420 6.5044 -5.560211      9.314824  
1 1 1 -3  -9  14 o 86.699  2.8805 72662.02   4816.27   71329.17   6647.62   74134.67   6987.55   85.854  4.0206 87.523  4.1458 -1.669891      5.775158  
1 1 1 -3  -9  15 f 121.543 3.8610 142790.91  9051.39   139849.41  12794.36  145738.00  12806.84  120.219 5.5256 122.734 5.4165 -2.515038      7.737622  
1 1 1 -3  -9  16 o 98.503  3.1587 93786.96   6001.02   101369.40  8425.18   85978.80   8549.65   102.371 4.2710 94.244  4.7124 8.126793       6.359901  
1 1 1 -3  -9  17 o 128.262 3.7493 158987.59  9277.11   154087.80  13049.03  163995.30  13191.75  126.210 5.3660 130.215 5.2566 -4.005882      7.511685  
1 1 1 -3  -9  18 o 75.767  2.7371 55503.78   3998.36   49084.79   5600.79   62175.23   5709.86   71.180  4.0916 80.158  3.6985 -8.978149      5.515435  
1 1 1 -3  -9  19 o 72.474  2.6988 50789.03   3770.66   52887.52   5282.58   48609.27   5383.91   73.914  3.7126 70.841  3.9510 3.073387       5.421613  
1 1 1 -3  -9  20 o 68.914  2.6473 45925.59   3516.64   46592.78   4927.70   45233.12   5020.14   69.366  3.6918 68.336  3.8191 1.029518       5.311793  
1 1 1 -3  -9  21 o 112.507 3.4453 122339.80  7476.99   129301.40  10514.43  115217.90  10634.72  115.622 4.7188 109.117 5.0604 6.504700       6.919155  
1 1 1 -3  -9  22 o 150.256 4.4553 218196.30  12914.07  208084.41  19354.48  226310.91  17337.97  146.638 6.8534 152.979 5.8796 -6.341339      9.029896  
1 1 1 -3  -9  23 f 75.460  2.6404 55050.54   3841.94   50750.15   5169.15   60358.08   5742.64   72.402  3.7093 78.972  3.7763 -6.569931      5.293340  
1 1 1 -3  -9  24 o 64.701  2.5952 40487.54   3236.10   42208.04   4531.78   38697.36   4622.66   66.018  3.5677 63.191  3.8056 2.827408       5.216451  
1 1 1 -3  -9  25 o 41.440  2.3349 16634.38   1861.01   17024.23   2603.43   16227.02   2661.27   41.863  3.2455 40.852  3.4041 1.010872       4.703341  
1 1 1 -3  -9  26 o 172.504 5.0266 287585.69  16727.91  300232.41  22149.77  270797.31  25520.34  176.210 6.5201 167.277 7.9224 8.933701       10.26045  
1 1 1 -3  -9  27 o 81.638  2.8963 64435.90   4559.13   71953.83   6420.65   56790.48   6474.85   86.237  3.8651 76.564  4.3975 9.672867       5.854687  
1 1 1 -3  -9  28 o 76.364  2.8178 56386.18   4148.52   56436.92   5803.97   56333.16   5931.89   76.349  3.9498 76.273  4.0415 0.7521820E-01  5.651065  
1 1 1 -3  -9  29 o 123.135 5.5880 146708.70  13253.64  146708.70  13253.64  0.0000     0.0000    123.135 5.5880 ?       ?      0.000000       5.588013  
1 1 1 -3  -9  30 o 48.151  3.4538 22502.53   3190.28   0.0000     0.0000    22502.53   3190.28   ?       ?      48.151  3.4538 0.000000       3.453757  
1 1 1 -3  -9  31 o 73.471  2.7278 52194.71   3863.70   48054.92   5383.96   56590.45   5547.90   70.433  3.9743 76.462  3.7687 -6.028435      5.477067  
1 1 1 -3  -9  32 o 39.258  2.3235 14934.04   1753.68   16632.62   2428.32   13082.52   2535.29   41.390  3.0596 36.629  3.6318 4.761467       4.748817  
1 1 1 -3  -8  1  o 161.295 6.3289 251598.41  19676.03  251598.41  19676.03  0.0000     0.0000    161.295 6.3289 ?       ?      0.000000       6.328948  
1 1 1 -3  -8  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -8  3  o 92.607  3.0519 82900.41   5450.58   88509.07   7643.06   77096.09   7775.22   95.650  4.1475 89.240  4.5263 6.410500       6.139154  
1 1 1 -3  -8  4  o 46.480  2.2965 20912.20   2055.04   17990.08   2864.03   24013.26   2950.42   43.023  3.4766 49.773  3.0846 -6.749676      4.647759  
1 1 1 -3  -8  5  o 191.411 5.1584 354037.69  19050.83  354712.69  26870.11  353355.59  27014.37  191.525 7.2779 191.156 7.3313 0.3693085      10.33036  
1 1 1 -3  -8  6  o 119.685 3.5744 138440.41  8252.36   139421.70  11605.14  137436.70  11737.17  120.057 5.0164 119.193 5.1108 0.8632278      7.161343  
1 1 1 -3  -8  7  o 89.519  2.9308 77463.03   5059.94   64311.51   7001.98   91837.53   7320.31   81.488  4.4664 97.446  3.8977 -15.95790      5.928033  
1 1 1 -3  -8  8  o 180.557 4.8944 315028.31  17050.72  295035.31  24039.37  335269.19  24188.05  174.652 7.1423 186.214 6.7371 -11.56195      9.818395  
1 1 1 -3  -8  9  o 279.809 7.2360 756508.50  39068.20  745913.19  55174.81  767162.38  55327.07  277.745 10.304 281.683 10.187 -3.937988      14.49008  
1 1 1 -3  -8  10 o 381.073 13.737 1404040.00 100931.40 0.0000     0.0000    1404040.00 100931.40 ?       ?      381.073 13.737 0.000000       13.73726  
1 1 1 -3  -8  11 o 239.593 6.2750 554686.12  29009.64  543758.12  40946.82  565699.00  41105.29  237.134 8.9573 241.883 8.8143 -4.748840      12.56688  
1 1 1 -3  -8  12 o 109.463 4.9601 115937.60  10458.17  0.0000     0.0000    115937.60  10458.17  ?       ?      109.463 4.9601 0.000000       4.960080  
1 1 1 -3  -8  13 o 321.814 11.670 1001338.00 72407.70  1001338.00 72407.70  0.0000     0.0000    321.814 11.670 ?       ?      0.000000       11.66997  
1 1 1 -3  -8  14 o 30.883  1.9215 9245.01    1140.31   7384.22    1384.93   13161.87   2009.32   27.528  2.6374 36.810  2.8487 -9.282101      3.882103  
1 1 1 -3  -8  15 o 117.606 3.5242 133674.80  7995.18   129980.10  11230.38  137471.91  11384.99  115.912 5.0289 119.215 4.9559 -3.302872      7.060448  
1 1 1 -3  -8  16 o 191.615 5.1568 354791.19  19065.46  350983.19  26877.55  358647.91  27048.54  190.512 7.3189 192.586 7.2857 -2.073273      10.32707  
1 1 1 -3  -8  17 o 95.894  3.1045 88887.33   5741.77   90692.36   8056.33   87024.01   8185.38   96.817  4.3197 94.828  4.4823 1.989792       6.225012  
1 1 1 -3  -8  18 o 96.825  3.1270 90621.55   5839.48   88233.07   8215.58   93060.33   8301.63   95.486  4.4676 98.072  4.3943 -2.586143      6.266528  
1 1 1 -3  -8  19 o 108.625 3.3613 114044.90  7042.89   119713.70  9897.29   108229.80  10024.21  111.250 4.6167 105.756 4.9216 5.493866       6.748076  
1 1 1 -3  -8  20 o 59.928  2.5147 34739.70   2903.93   34509.12   4064.62   34980.10   4150.27   59.676  3.5428 60.081  3.5934 -0.4042778     5.046147  
1 1 1 -3  -8  21 o 146.015 4.1409 206037.50  11665.04  202569.09  16429.43  209563.41  16565.12  144.720 5.8908 147.203 5.8386 -2.483383      8.294040  
1 1 1 -3  -8  22 o 117.675 3.6361 133839.80  8253.40   131499.20  11320.03  136496.09  12059.14  116.589 5.0395 118.777 5.2703 -2.188530      7.291972  
1 1 1 -3  -8  23 o 137.794 4.1741 183509.20  11094.96  186304.80  16459.30  181181.09  15020.51  138.767 6.1571 136.861 5.6954 1.905289       8.387371  
1 1 1 -3  -8  24 o 57.340  2.4920 31807.41   2752.96   31720.99   3852.55   31897.59   3935.32   57.208  3.5039 57.364  3.5700 -0.1555443     5.002192  
1 1 1 -3  -8  25 o 60.846  2.5361 35811.48   2973.55   33721.78   4159.63   37995.40   4252.37   58.982  3.6700 62.629  3.5301 -3.647636      5.092197  
1 1 1 -3  -8  26 o 85.633  2.9391 70890.96   4853.25   72786.73   6802.50   68925.60   6926.23   86.726  4.0729 84.379  4.2642 2.346283       5.896811  
1 1 1 -3  -8  27 o 67.855  2.6454 44526.32   3459.99   46849.18   4836.23   42090.77   4952.15   69.561  3.6124 65.907  3.9083 3.654106       5.322080  
1 1 1 -3  -8  28 o 72.922  3.4294 51460.49   4816.04   51460.49   4816.04   0.0000     0.0000    72.922  3.4294 ?       ?      0.000000       3.429424  
1 1 1 -3  -8  29 o 103.975 4.6928 104602.60  9398.71   0.0000     0.0000    104602.60  9398.71   ?       ?      103.975 4.6928 0.000000       4.692776  
1 1 1 -3  -8  30 o 35.523  2.2948 12236.00   1565.88   12792.49   2175.87   11638.17   2255.23   36.263  3.1379 34.548  3.4253 1.714859       4.645280  
1 1 1 -3  -8  31 o 47.157  2.3732 21526.91   2154.28   19549.46   2987.44   23669.17   3109.44   44.861  3.4754 49.401  3.2778 -4.540314      4.777225  
1 1 1 -3  -8  32 o 26.376  1.7921 6748.43    907.427   7512.07    1089.83   5022.43    1638.46   27.817  2.0429 22.481  3.9161 5.335672       4.416931  
1 1 1 -3  -7  1  o 217.225 8.1585 456281.00  34164.79  456281.00  34164.79  0.0000     0.0000    217.225 8.1585 ?       ?      0.000000       8.158518  
1 1 1 -3  -7  2  o 239.754 6.2769 555428.31  29037.87  518909.69  40979.83  592254.88  41152.20  231.636 9.1790 247.509 8.6226 -15.87344      12.59376  
1 1 1 -3  -7  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -7  4  o 123.757 3.6755 148020.41  8774.74   159149.70  12354.31  136690.50  12465.13  128.284 4.9963 118.854 5.4451 9.430351       7.390007  
1 1 1 -3  -7  5  f 132.337 3.8393 169250.80  9801.74   163350.09  13809.02  175242.59  13915.10  129.948 5.5151 134.609 5.3635 -4.661591      7.693100  
1 1 1 -3  -7  6  o 75.760  2.6142 55487.46   3819.02   48368.20   5120.03   64415.78   5733.75   70.675  3.7648 81.595  3.6479 -10.92001      5.242277  
1 1 1 -3  -7  7  o 196.729 5.2685 373980.09  19998.20  353877.19  28213.01  394280.00  28350.94  191.284 7.6528 201.939 7.2816 -10.65485      10.56347  
1 1 1 -3  -7  8  o 131.824 3.8293 167939.80  9738.19   166785.41  13708.45  169115.91  13836.21  131.314 5.4173 132.229 5.4298 -0.9153137     7.670076  
1 1 1 -3  -7  9  o 321.389 11.686 998702.88  72412.46  0.0000     0.0000    998702.88  72412.46  ?       ?      321.389 11.686 0.000000       11.68627  
1 1 1 -3  -7  10 o 164.566 4.5435 261704.09  14426.09  256148.20  20334.97  267333.41  20468.83  162.743 6.4831 166.267 6.3865 -3.524521      9.100454  
1 1 1 -3  -7  11 o 205.178 7.7736 407085.81  30746.74  0.0000     0.0000    407085.81  30746.74  ?       ?      205.178 7.7736 0.000000       7.773631  
1 1 1 -3  -7  12 o 353.347 12.758 1207172.00 86916.76  1207172.00 86916.76  0.0000     0.0000    353.347 12.758 ?       ?      0.000000       12.75808  
1 1 1 -3  -7  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -7  14 o 93.544  3.0338 84584.74   5473.52   70060.60   7670.57   99652.67   7812.84   85.051  4.6882 101.510 3.9932 -16.45923      6.158273  
1 1 1 -3  -7  15 f 238.056 6.2319 547591.31  28625.54  529821.88  40392.93  565519.38  40572.93  234.071 8.9522 241.848 8.7011 -7.777237      12.48399  
1 1 1 -3  -7  16 o 63.545  3.6614 39120.06   4474.17   0.0000     0.0000    39120.06   4474.17   ?       ?      63.545  3.6614 0.000000       3.661381  
1 1 1 -3  -7  17 o 93.995  3.0592 85402.91   5545.89   80440.88   7777.41   90536.11   7910.41   91.165  4.4308 96.737  4.2446 -5.572578      6.135829  
1 1 1 -3  -7  18 o 213.305 6.1202 439703.09  25185.14  435542.91  32941.46  445555.81  39072.54  212.228 8.0519 214.600 9.4510 -2.372070      12.41590  
1 1 1 -3  -7  19 o 301.562 8.5187 878820.12  49561.50  891592.50  78013.43  870176.69  64176.40  303.574 13.339 299.990 11.097 3.583801       17.35146  
1 1 1 -3  -7  20 o 134.964 3.9020 176034.50  10159.57  174317.59  14301.55  177783.70  14434.98  134.247 5.5282 135.577 5.5247 -1.330475      7.815577  
1 1 1 -3  -7  21 o 153.170 4.5374 226740.50  13407.09  227719.30  17900.51  225489.80  20234.22  153.448 6.0524 152.659 6.8810 0.7892761      9.164031  
1 1 1 -3  -7  22 o 157.440 4.3948 239533.50  13349.26  237037.59  18807.04  242067.70  18951.18  156.554 6.2330 158.210 6.2147 -1.655670      8.801823  
1 1 1 -3  -7  23 o 78.780  2.7079 59998.36   4113.70   59775.23   5574.19   60265.21   6096.08   78.593  3.6828 78.899  4.0140 -0.3060074     5.447493  
1 1 1 -3  -7  24 o 89.327  2.9967 77135.57   5162.32   75635.32   7241.80   78685.58   7360.91   88.402  4.2544 90.171  4.2389 -1.769707      6.005629  
1 1 1 -3  -7  25 o 60.185  2.5306 35038.71   2934.73   35403.25   4105.02   34657.62   4197.19   60.448  3.5318 59.799  3.6518 0.6493416      5.080339  
1 1 1 -3  -7  26 o 32.490  2.2912 10243.89   1428.39   10839.60   1992.81   9614.45    2048.45   33.358  3.1299 31.367  3.4379 1.991507       4.649250  
1 1 1 -3  -7  27 o 47.581  2.4122 21916.98   2209.28   21916.98   2209.28   0.0000     0.0000    47.581  2.4122 ?       ?      0.000000       2.412170  
1 1 1 -3  -7  28 o 86.140  2.9401 71733.12   4883.87   67183.73   6838.21   76469.80   6977.56   83.304  4.2648 88.897  4.0751 -5.593834      5.898729  
1 1 1 -3  -7  29 o 54.595  2.4575 28839.81   2584.44   27979.76   3599.28   29755.19   3713.28   53.717  3.4885 55.402  3.4883 -1.685040      4.933319  
1 1 1 -3  -7  30 o 36.289  1.8471 12748.68   1290.22   12238.49   1550.42   13897.76   2326.78   35.529  2.2716 37.801  3.2178 -2.272507      3.938839  
1 1 1 -3  -7  31 o 41.895  2.3258 17000.25   1874.39   16336.52   2593.49   17726.07   2712.06   40.999  3.3035 42.717  3.3134 -1.718174      4.678835  
1 1 1 -3  -7  32 o 36.195  1.8943 12684.58   1319.53   15148.59   2273.16   11432.35   1620.50   39.494  3.0028 34.321  2.4613 5.173779       3.882644  
1 1 1 -3  -6  1  o 212.325 5.6529 435620.59  23158.60  435620.59  23158.60  0.0000     0.0000    212.325 5.6529 ?       ?      0.000000       5.652866  
1 1 1 -3  -6  2  f 220.469 5.8559 469680.69  24910.87  477377.59  35153.11  461916.69  35305.97  222.195 8.2063 218.556 8.3803 3.639359       11.72914  
1 1 1 -3  -6  3  o 164.729 4.5667 262225.00  14513.88  267034.19  20480.41  257373.09  20571.36  166.174 6.3938 163.130 6.5431 3.044159       9.148355  
1 1 1 -3  -6  4  o 141.147 4.0379 192530.00  10995.49  188183.59  15504.23  196928.20  15596.13  139.483 5.7682 142.696 5.6708 -3.213303      8.088844  
1 1 1 -3  -6  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -6  6  o 132.759 3.8509 170331.80  9862.68   165835.91  13901.81  174887.80  13994.53  130.935 5.5101 134.471 5.3999 -3.536606      7.714892  
1 1 1 -3  -6  7  f 297.051 7.6604 852609.00  43908.54  862238.00  62035.64  842942.38  62156.65  298.629 10.774 295.258 10.920 3.370056       15.34027  
1 1 1 -3  -6  8  o 79.658  3.9392 61420.79   6041.17   61420.79   6041.17   0.0000     0.0000    79.658  3.9392 ?       ?      0.000000       3.939246  
1 1 1 -3  -6  9  o 80.775  2.8191 63078.59   4390.79   60836.74   6159.98   65394.04   6260.27   79.272  4.0370 82.199  3.9552 -2.926941      5.651683  
1 1 1 -3  -6  10 o 343.514 8.7657 1140178.00 58103.81  1104402.00 82101.08  1176076.00 82241.50  337.957 12.601 348.780 12.229 -10.82224      17.55955  
1 1 1 -3  -6  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -6  12 o 267.883 6.9514 693399.12  35932.12  685443.00  50744.39  701400.12  50887.29  266.248 9.8861 269.337 9.7996 -3.088684      13.92005  
1 1 1 -3  -6  13 o 101.441 4.6147 99568.57   9016.58   0.0000     0.0000    99568.57   9016.58   ?       ?      101.441 4.6147 0.000000       4.614652  
1 1 1 -3  -6  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -6  15 f 184.609 4.9950 329323.00  17791.66  324856.59  25075.30  333851.09  25247.99  183.282 7.0977 185.808 7.0489 -2.525604      10.00321  
1 1 1 -3  -6  16 o 102.344 3.2359 101240.90  6387.65   98214.21   8917.90   104429.70  9153.70   100.748 4.5956 103.894 4.5734 -3.146423      6.483492  
1 1 1 -3  -6  17 o 157.181 4.6406 238769.09  14071.07  233602.91  21198.46  242838.20  18813.35  155.378 7.0832 158.464 6.1593 -3.086456      9.386649  
1 1 1 -3  -6  18 o 82.200  2.8572 65323.47   4528.79   66951.34   6346.83   63634.86   6464.14   83.174  3.9627 81.074  4.1423 2.099983       5.732507  
1 1 1 -3  -6  19 o 58.853  2.4921 33505.60   2826.09   33375.71   3950.92   33641.71   4044.11   58.687  3.5019 58.917  3.5710 -0.2300758     5.001564  
1 1 1 -3  -6  20 o 78.597  2.7983 59725.34   4240.69   58003.72   5943.54   61510.60   6052.42   77.402  3.9896 79.716  3.9437 -2.313828      5.609807  
1 1 1 -3  -6  21 o 71.967  2.6907 50080.73   3732.99   47176.15   5227.09   53104.20   5332.98   69.789  3.8938 74.065  3.7406 -4.275803      5.399369  
1 1 1 -3  -6  22 o 34.361  3.3197 11507.04   2175.52   0.0000     0.0000    11507.04   2175.52   ?       ?      34.361  3.3197 0.000000       3.319746  
1 1 1 -3  -6  23 o 101.140 3.2151 98875.34   6271.83   96616.97   8806.42   101199.80  8934.37   99.924  4.5756 102.274 4.5347 -2.349091      6.442070  
1 1 1 -3  -6  24 o 98.747  3.1832 94254.09   6062.42   101933.30  8512.14   86349.14   8636.33   102.654 4.3032 94.445  4.7502 8.208931       6.409578  
1 1 1 -3  -6  25 o 74.374  2.7378 53484.59   3925.62   50730.78   5496.87   56351.01   5608.13   72.375  3.9477 76.297  3.8182 -3.921692      5.492099  
1 1 1 -3  -6  26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -6  27 o 88.190  2.9823 75185.10   5071.95   79593.39   7107.94   70612.12   7239.51   90.699  4.0684 85.401  4.4044 5.297935       5.995847  
1 1 1 -3  -6  28 o 82.150  2.8815 65245.04   4564.36   70218.95   6393.21   60074.17   6518.56   85.187  3.8964 78.758  4.3021 6.428596       5.804311  
1 1 1 -3  -6  29 o 85.190  2.9407 70160.05   4830.77   76605.31   6756.35   63418.84   6909.71   88.982  3.9415 80.920  4.4385 8.062164       5.935968  
1 1 1 -3  -6  30 o 39.855  2.3052 15389.39   1766.72   14109.85   2447.38   16781.75   2553.00   38.078  3.3626 41.565  3.2052 -3.487305      4.645483  
1 1 1 -3  -6  31 o 63.730  2.3382 39270.99   2872.86   39639.32   4407.39   38998.88   3788.23   63.971  3.5818 63.476  3.0997 0.4951286      4.736814  
1 1 1 -3  -5  1  o 229.350 6.0592 508278.81  26814.30  508278.81  26814.30  0.0000     0.0000    229.350 6.0592 ?       ?      0.000000       6.059235  
1 1 1 -3  -5  2  o 118.739 3.5819 136263.59  8204.36   128175.60  11536.96  144538.50  11669.59  115.096 5.2039 122.246 4.9533 -7.150536      7.184364  
1 1 1 -3  -5  3  o 144.720 4.1295 202399.50  11529.51  209255.80  16266.30  195477.30  16344.37  147.099 5.7370 142.156 5.9668 4.942444       8.277396  
1 1 1 -3  -5  4  o 141.050 4.0407 192265.59  10995.41  187619.30  15513.34  196956.00  15586.64  139.272 5.7804 142.706 5.6669 -3.433670      8.094828  
1 1 1 -3  -5  5  o 228.253 8.5383 503776.69  37570.59  0.0000     0.0000    503776.69  37570.59  ?       ?      228.253 8.5383 0.000000       8.538254  
1 1 1 -3  -5  6  o 21.354  2.1254 4446.53    864.843   5675.19    1213.62   3178.82    1232.75   24.098  2.6516 17.814  3.7043 6.284197       4.555509  
1 1 1 -3  -5  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -5  8  o 241.707 6.3362 564516.88  29551.21  566406.12  41734.07  562617.31  41849.61  242.029 8.9442 241.215 8.9995 0.8140106      12.68818  
1 1 1 -3  -5  9  o 105.536 3.3222 107654.40  6762.58   100631.90  9640.58   114457.30  9488.68   101.968 4.9101 108.779 4.5267 -6.811050      6.678288  
1 1 1 -3  -5  10 o 163.675 6.4345 259081.09  20299.21  0.0000     0.0000    259081.09  20299.21  ?       ?      163.675 6.4345 0.000000       6.434483  
1 1 1 -3  -5  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -5  12 o 287.300 10.498 798086.62  58151.09  798086.62  58151.09  0.0000     0.0000    287.300 10.498 ?       ?      0.000000       10.49841  
1 1 1 -3  -5  13 o 215.014 5.7266 446728.09  23757.84  482549.41  33528.79  410606.81  33668.97  223.413 7.7830 206.037 8.4798 17.37540       11.51002  
1 1 1 -3  -5  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -5  15 o 138.913 3.9754 186483.91  10653.98  183069.80  14987.13  189971.80  15148.17  137.576 5.6529 140.151 5.6080 -2.575516      7.962760  
1 1 1 -3  -5  16 o 151.744 4.2613 222517.30  12475.20  224099.80  17560.88  220905.00  17725.48  152.225 5.9852 151.130 6.0856 1.094666       8.535664  
1 1 1 -3  -5  17 o 215.036 5.6893 446814.50  23605.94  426021.09  33297.66  467824.50  33470.71  209.885 8.2309 219.969 7.8918 -10.08412      11.40297  
1 1 1 -3  -5  18 o 90.001  2.9918 78302.30   5192.85   76650.79   7280.16   80012.84   7409.12   88.995  4.2482 90.931  4.2308 -1.935966      5.995532  
1 1 1 -3  -5  19 o 139.826 3.9954 188941.20  10777.92  178609.50  15169.08  199474.80  15316.57  135.881 5.7939 143.622 5.5325 -7.741592      8.011102  
1 1 1 -3  -5  20 f 82.687  4.0334 66177.20   6421.36   66177.20   6421.36   0.0000     0.0000    82.687  4.0334 ?       ?      0.000000       4.033401  
1 1 1 -3  -5  21 o 100.903 3.2139 98412.63   6254.87   102905.80  8783.87   93790.58   8908.90   103.139 4.4202 98.443  4.6996 4.695580       6.451737  
1 1 1 -3  -5  22 o 165.926 5.2348 266110.09  16753.24  263004.41  23685.89  269219.19  23699.45  164.868 7.4584 166.813 7.3749 -1.944183      10.48890  
1 1 1 -3  -5  23 o 37.180  2.3041 13399.12   1646.22   13740.94   2304.23   13042.75   2352.75   37.587  3.2049 36.598  3.3665 0.9889793      4.648125  
1 1 1 -3  -5  24 o 59.320  3.5848 34102.16   4087.55   0.0000     0.0000    34102.16   4087.55   ?       ?      59.320  3.5848 0.000000       3.584807  
1 1 1 -3  -5  25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -5  26 o 64.550  2.5711 40297.53   3198.67   37683.13   4469.53   43042.39   4579.69   62.359  3.7284 66.669  3.5700 -4.310463      5.161946  
1 1 1 -3  -5  27 o 40.805  3.3006 16182.73   2578.80   0.0000     0.0000    16182.73   2578.80   ?       ?      40.805  3.3006 0.000000       3.300634  
1 1 1 -3  -5  28 o 50.362  2.3885 24545.96   2316.44   25993.19   3226.08   23005.65   3328.19   51.782  3.2423 48.681  3.5649 3.101559       4.818780  
1 1 1 -3  -5  29 f 53.147  2.4468 27331.85   2504.55   31102.27   3484.49   23301.95   3602.40   56.664  3.1972 48.974  3.8395 7.689823       4.996415  
1 1 1 -3  -5  30 o 66.655  3.1695 42997.39   4068.21   42997.39   4068.21   0.0000     0.0000    66.655  3.1695 ?       ?      0.000000       3.169483  
1 1 1 -3  -5  31 o 35.938  1.8482 12503.83   1278.40   13944.75   2216.80   11785.85   1564.81   37.879  3.0563 34.858  2.3380 3.020542       3.848051  
1 1 1 -3  -4  1  o 84.933  2.9308 69738.80   4800.00   69738.80   4800.00   0.0000     0.0000    84.933  2.9308 ?       ?      0.000000       2.930781  
1 1 1 -3  -4  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -4  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -4  4  o 204.743 5.4697 405069.00  21608.02  368871.19  30526.89  441416.50  30589.91  195.282 8.1122 213.679 7.4241 -18.39691      10.99659  
1 1 1 -3  -4  5  o 167.626 6.5463 271732.81  21151.07  271732.81  21151.07  0.0000     0.0000    167.626 6.5463 ?       ?      0.000000       6.546336  
1 1 1 -3  -4  6  o 213.087 5.6703 438755.31  23313.46  455587.50  32940.89  421863.09  32999.61  217.070 7.8709 208.858 8.1973 8.212204       11.36429  
1 1 1 -3  -4  7  o 92.538  3.0402 82776.13   5425.73   80784.91   7641.14   84801.09   7705.55   91.364  4.3431 93.616  4.2734 -2.251732      6.092964  
1 1 1 -3  -4  8  o 80.046  4.0099 62024.60   6178.93   0.0000     0.0000    62024.60   6178.93   ?       ?      80.046  4.0099 0.000000       4.009875  
1 1 1 -3  -4  9  f 241.293 8.9462 562970.81  41616.21  562970.81  41616.21  0.0000     0.0000    241.293 8.9462 ?       ?      0.000000       8.946241  
1 1 1 -3  -4  10 o 149.598 5.9530 216439.30  17164.14  216439.30  17164.14  0.0000     0.0000    149.598 5.9530 ?       ?      0.000000       5.952998  
1 1 1 -3  -4  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -4  12 o 67.544  3.7231 44187.23   4837.70   0.0000     0.0000    44187.23   4837.70   ?       ?      67.544  3.7231 0.000000       3.723084  
1 1 1 -3  -4  13 o 83.832  4.1097 68023.48   6633.25   0.0000     0.0000    68023.48   6633.25   ?       ?      83.832  4.1097 0.000000       4.109734  
1 1 1 -3  -4  14 o 388.382 13.989 1458418.00 104756.10 0.0000     0.0000    1458418.00 104756.10 ?       ?      388.382 13.989 0.000000       13.98944  
1 1 1 -3  -4  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -4  16 o 52.116  2.3812 26281.19   2390.22   20513.89   3333.05   32387.39   3429.57   45.936  3.7909 57.833  3.0818 -11.89686      4.885545  
1 1 1 -3  -4  17 o 340.967 8.7291 1123336.00 57432.09  1150614.00 81130.81  1095935.00 81311.98  344.980 12.197 336.660 12.528 8.319427       17.48484  
1 1 1 -3  -4  18 o 27.958  1.8237 7580.03    979.329   9916.24    1768.24   6546.33    1176.20   31.914  2.9006 25.929  2.3753 5.985519       3.749063  
1 1 1 -3  -4  19 o 73.125  3.8734 51778.25   5450.42   0.0000     0.0000    51778.25   5450.42   ?       ?      73.125  3.8734 0.000000       3.873351  
1 1 1 -3  -4  20 o 52.266  2.4070 26433.43   2422.96   23048.61   3385.73   29986.72   3468.96   48.722  3.6243 55.632  3.2429 -6.910538      4.863276  
1 1 1 -3  -4  21 o 144.332 4.3479 201335.80  12105.28  207534.91  18064.16  196282.91  16308.98  146.464 6.4019 142.451 5.9414 4.013641       8.734075  
1 1 1 -3  -4  22 o 160.343 4.7273 248471.50  14622.29  246738.00  19453.22  250723.09  22170.22  159.727 6.3189 160.979 7.1492 -1.251968      9.541438  
1 1 1 -3  -4  23 f 143.078 4.0924 197833.09  11296.26  209730.09  15907.26  185730.30  16044.26  147.271 5.6033 138.559 6.0102 8.712158       8.217028  
1 1 1 -3  -4  24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -4  25 o 128.637 5.3175 160055.70  13181.45  160055.70  13181.45  0.0000     0.0000    128.637 5.3175 ?       ?      0.000000       5.317479  
1 1 1 -3  -4  26 o 109.273 3.3727 115409.50  7108.97   111427.90  9981.05   119509.00  10127.75  107.314 4.8284 111.150 4.7290 -3.835190      6.758458  
1 1 1 -3  -4  27 o 67.971  2.6342 44677.90   3451.25   47771.59   4821.51   41427.20   4942.35   70.247  3.5657 65.382  3.9324 4.864647       5.308316  
1 1 1 -3  -4  28 o 46.993  3.3880 21434.66   3054.06   0.0000     0.0000    21434.66   3054.06   ?       ?      46.993  3.3880 0.000000       3.387974  
1 1 1 -3  -4  29 o 61.545  2.5386 36636.78   3010.77   37017.06   4198.00   36234.00   4320.40   61.815  3.5313 61.147  3.6756 0.6679764      5.097043  
1 1 1 -3  -4  30 o 55.023  2.4633 29292.86   2610.88   31630.80   3619.90   26757.95   3769.30   57.139  3.2944 52.508  3.7416 4.631107       4.985265  
1 1 1 -3  -4  31 o 49.742  2.4061 23947.24   2304.47   26981.44   3183.04   20605.05   3340.69   52.767  3.1377 46.038  3.7910 6.729137       4.921030  
1 1 1 -3  -3  1  o 98.651  3.2080 94071.95   6103.57   94071.95   6103.57   0.0000     0.0000    98.651  3.2080 ?       ?      0.000000       3.207978  
1 1 1 -3  -3  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -3  3  o 170.572 4.7130 281155.50  15510.11  292323.81  21906.29  269929.19  21963.05  173.870 6.5356 167.057 6.8220 6.813950       9.447467  
1 1 1 -3  -3  4  o 159.086 4.4430 244570.20  13636.90  247814.91  19258.22  241307.00  19312.87  160.079 6.2414 157.956 6.3440 2.123245       8.899587  
1 1 1 -3  -3  5  o 202.377 5.4247 395760.31  21182.25  408228.91  29932.34  383251.69  29980.16  205.475 7.5560 199.071 7.8134 6.403870       10.86935  
1 1 1 -3  -3  6  o 176.333 4.8205 300461.59  16399.99  294516.19  23171.46  306429.19  23214.77  174.508 6.8891 178.013 6.7651 -3.504517      9.655358  
1 1 1 -3  -3  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -3  8  o 191.870 5.1687 355736.50  19134.89  344617.31  27021.83  366920.00  27099.99  188.770 7.4268 194.800 7.2161 -6.029678      10.35515  
1 1 1 -3  -3  9  o 66.127  3.6311 42350.57   4619.22   42350.57   4619.22   0.0000     0.0000    66.127  3.6311 ?       ?      0.000000       3.631053  
1 1 1 -3  -3  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -3  11 o 239.770 6.2899 555503.12  29100.01  558077.50  41096.81  552914.31  41210.67  240.243 8.8731 239.125 8.9396 1.117920       12.59557  
1 1 1 -3  -3  12 o 152.659 4.2826 225209.50  12613.39  224433.20  17781.31  225995.91  17895.30  152.335 6.0562 152.865 6.0739 -0.5295563     8.577271  
1 1 1 -3  -3  13 o 198.410 5.3272 380397.50  20393.98  393938.00  28776.07  366733.31  28907.27  201.847 7.3946 194.731 7.7019 7.115891       10.67705  
1 1 1 -3  -3  14 o 168.633 4.6496 274798.41  15127.80  290162.00  21321.39  259224.00  21467.25  173.231 6.3842 163.705 6.8051 9.525681       9.330933  
1 1 1 -3  -3  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -3  16 o 134.740 3.8975 175450.70  10131.12  182753.70  14248.15  167982.59  14408.33  137.468 5.3773 131.774 5.6751 5.693817       7.818075  
1 1 1 -3  -3  17 o 161.612 4.4717 252394.20  13943.00  243632.30  19635.95  261304.80  19801.84  158.713 6.4196 164.384 6.2490 -5.671219      8.958818  
1 1 1 -3  -3  18 o 110.668 3.4535 118375.80  7371.85   130253.90  10184.60  105304.10  10684.05  116.054 4.5530 104.294 5.3221 11.76067       7.003918  
1 1 1 -3  -3  19 o 41.260  2.3010 16489.30   1826.19   19716.13   2549.68   13090.11   2616.89   45.091  2.9441 36.627  3.7526 8.463478       4.769630  
1 1 1 -3  -3  20 o 167.960 4.6241 272609.41  14984.88  267747.31  21119.46  277538.69  21264.94  166.388 6.5855 169.411 6.5118 -3.022614      9.261353  
1 1 1 -3  -3  21 o 118.793 3.5647 136385.80  8168.65   136547.91  11486.39  136219.80  11619.19  118.811 5.0174 118.665 5.0820 0.1458282      7.141451  
1 1 1 -3  -3  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -3  23 o 101.623 4.5962 99925.23   8996.98   0.0000     0.0000    99925.23   8996.98   ?       ?      101.623 4.5962 0.000000       4.596195  
1 1 1 -3  -3  24 o 23.317  1.6254 5275.28    727.338   4754.54    838.310   6860.83    1462.81   22.101  1.9852 26.497  2.9063 -4.395826      3.519636  
1 1 1 -3  -3  25 o 70.416  2.6703 47947.19   3624.75   52861.23   5071.62   42815.92   5182.51   73.903  3.5640 66.465  4.0568 7.438034       5.399994  
1 1 1 -3  -3  26 o 32.343  2.2195 10148.61   1377.91   11884.28   1919.88   8304.84    1978.77   34.965  2.8684 29.106  3.5968 5.859028       4.600549  
1 1 1 -3  -3  27 o 19.029  2.2395 3545.06    807.262   2680.24    1123.04   4469.64    1161.19   16.339  3.6512 21.320  2.8950 -4.981121      4.659659  
1 1 1 -3  -3  28 o 79.110  2.8031 60507.30   4275.79   56158.31   5970.37   65086.61   6126.43   76.153  4.0744 82.009  3.8793 -5.855927      5.625820  
1 1 1 -3  -3  29 o 13.311  2.4331 1764.86    602.445   1943.99    840.030   1575.16    864.468   13.911  3.1943 12.579  3.4538 1.332571       4.704456  
1 1 1 -3  -3  30 o 33.193  2.2570 10688.30   1438.24   9171.50    1978.61   12387.60   2094.26   30.631  3.4021 35.686  3.0686 -5.054890      4.581577  
1 1 1 -3  -3  31 o 70.064  2.6699 47469.84   3606.03   46697.57   4999.13   48307.53   5206.58   69.441  3.7416 70.627  3.8316 -1.185478      5.355434  
1 1 1 -3  -2  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -2  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -2  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -2  4  o 151.028 4.2676 220425.30  12434.71  212393.70  17564.67  228494.80  17606.07  148.183 6.1512 153.714 5.9421 -5.531647      8.552494  
1 1 1 -3  -2  5  o 88.654  2.9830 75977.97   5099.98   74731.71   7190.00   77239.92   7235.14   87.871  4.2496 89.339  4.2053 -1.467918      5.978567  
1 1 1 -3  -2  6  o 93.592  4.3417 84764.54   7826.04   84764.54   7826.04   0.0000     0.0000    93.592  4.3417 ?       ?      0.000000       4.341671  
1 1 1 -3  -2  7  o 214.235 8.0582 443807.69  33279.84  443807.69  33279.84  0.0000     0.0000    214.235 8.0582 ?       ?      0.000000       8.058157  
1 1 1 -3  -2  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -2  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -2  10 o 83.232  2.7853 66968.00   4470.79   60410.04   6110.25   74524.30   6558.87   78.994  4.0185 87.766  3.8793 -8.771904      5.585427  
1 1 1 -3  -2  11 o 97.466  3.1322 91824.24   5888.03   94995.79   8282.81   88584.20   8371.78   99.092  4.3388 95.673  4.5440 3.418602       6.282762  
1 1 1 -3  -2  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -2  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -2  14 o 25.855  2.1664 6500.39    1071.81   8162.75    1489.40   4714.83    1543.60   28.950  2.6950 21.780  3.8084 7.169598       4.665494  
1 1 1 -3  -2  15 o 141.936 5.7583 194850.30  15751.23  0.0000     0.0000    194850.30  15751.23  ?       ?      141.936 5.7583 0.000000       5.758293  
1 1 1 -3  -2  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -2  17 o 157.358 4.3996 239285.20  13356.77  255330.91  18810.89  222969.09  18968.75  162.501 6.0044 151.819 6.4846 10.68159       8.837606  
1 1 1 -3  -2  18 o 186.170 5.0257 334915.69  18052.41  319140.31  25452.37  350885.00  25608.26  181.653 7.2700 190.499 6.9726 -8.845261      10.07319  
1 1 1 -3  -2  19 o 101.099 3.1994 98793.71   6238.78   94708.68   8759.50   102999.30  8887.84   98.930  4.5974 103.183 4.4708 -4.253769      6.412831  
1 1 1 -3  -2  20 o 154.588 4.3323 230936.41  12921.07  235216.00  18203.77  226590.80  18343.32  155.958 6.0555 153.061 6.2186 2.897064       8.679853  
1 1 1 -3  -2  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -2  22 f 28.030  3.1806 7684.31    1691.34   0.0000     0.0000    7684.31    1691.34   ?       ?      28.030  3.1806 0.000000       3.180642  
1 1 1 -3  -2  23 o 163.287 4.5271 257653.59  14261.89  260234.70  20095.22  255034.09  20244.33  164.043 6.3552 162.388 6.4683 1.654388       9.067909  
1 1 1 -3  -2  24 o 53.724  2.4125 27926.10   2496.64   28007.88   3485.44   27839.92   3577.93   53.751  3.3747 53.582  3.4764 0.1685486      4.845022  
1 1 1 -3  -2  25 o 72.082  2.6954 50241.52   3745.50   55147.97   5241.76   45122.88   5353.90   75.487  3.6061 68.238  4.0814 7.249107       5.446233  
1 1 1 -3  -2  26 o 54.163  2.4175 28383.51   2522.31   26008.32   3516.00   30901.92   3620.46   51.778  3.5375 56.473  3.3345 -4.694527      4.861340  
1 1 1 -3  -2  27 o 37.796  2.2395 13842.58   1627.31   12443.53   2259.30   15350.89   2345.87   35.745  3.3105 39.753  3.0797 -4.007622      4.521455  
1 1 1 -3  -2  28 o 13.389  2.4108 1784.25    600.451   1857.77    833.632   1704.99    865.604   13.598  3.2238 13.049  3.4009 0.5493908      4.686024  
1 1 1 -3  -2  29 f 64.760  2.5706 40559.94   3208.53   38826.77   4454.65   42428.40   4625.24   63.306  3.6593 66.187  3.6324 -2.881912      5.156062  
1 1 1 -3  -2  30 o 74.626  2.7349 53846.57   3934.83   51204.95   5462.44   56695.68   5672.90   72.716  3.9041 76.529  3.8508 -3.812813      5.483646  
1 1 1 -3  -1  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -1  2  o 132.398 5.4751 169551.59  13968.85  0.0000     0.0000    169551.59  13968.85  ?       ?      132.398 5.4751 0.000000       5.475063  
1 1 1 -3  -1  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -1  4  o 32.495  3.1388 10291.18   1945.25   10291.18   1945.25   0.0000     0.0000    32.495  3.1388 ?       ?      0.000000       3.138790  
1 1 1 -3  -1  5  o 90.959  3.0300 79978.23   5315.14   80874.02   7496.32   79072.62   7537.33   91.419  4.2577 90.389  4.3305 1.029549       6.073013  
1 1 1 -3  -1  6  o 92.347  4.3327 82528.16   7705.56   0.0000     0.0000    82528.16   7705.56   ?       ?      92.347  4.3327 0.000000       4.332748  
1 1 1 -3  -1  7  o 222.631 8.3393 479270.69  35791.46  479270.69  35791.46  0.0000     0.0000    222.631 8.3393 ?       ?      0.000000       8.339344  
1 1 1 -3  -1  8  f 175.264 4.7941 296830.59  16211.35  296682.09  22902.88  296979.69  22949.83  175.154 6.7836 175.242 6.7942 -0.8755493E-01 9.600950  
1 1 1 -3  -1  9  o 170.738 4.6845 281700.41  15431.75  266600.69  21791.08  296891.19  21856.65  166.022 6.8109 175.228 6.4699 -9.205795      9.394061  
1 1 1 -3  -1  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -1  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -1  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -1  13 o 186.186 5.0329 334974.09  18079.78  327677.91  25510.06  342337.81  25627.68  184.074 7.1899 188.158 7.0653 -4.083466      10.08036  
1 1 1 -3  -1  14 o 107.880 3.3313 112486.00  6932.06   115256.40  9739.89   109642.10  9868.20   109.155 4.6309 106.450 4.8127 2.704712       6.678896  
1 1 1 -3  -1  15 o 177.196 4.8314 303410.31  16517.73  307186.69  23280.96  299582.41  23439.04  178.233 6.7760 176.005 6.9092 2.228287       9.677408  
1 1 1 -3  -1  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -1  17 o 216.529 5.7450 453040.09  24002.04  462178.31  33864.35  443815.41  34024.23  218.631 8.0342 214.230 8.2393 4.401047       11.50797  
1 1 1 -3  -1  18 o 62.506  2.5297 37788.41   3047.42   38071.17   4261.94   37492.62   4359.11   62.692  3.5345 62.206  3.6446 0.4860497      5.076983  
1 1 1 -3  -1  19 o 39.222  2.2639 14904.10   1707.50   17028.76   2402.11   12734.09   2427.62   41.888  2.9891 36.144  3.5226 5.744320       4.619860  
1 1 1 -3  -1  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  -1  21 o 152.395 4.2802 224431.91  12584.42  225507.50  17726.45  223339.00  17868.51  152.701 6.0228 151.961 6.1011 0.7402496      8.573119  
1 1 1 -3  -1  22 f 78.507  2.7881 59588.36   4220.44   59813.48   5913.14   59354.60   6025.65   78.607  3.9074 78.300  3.9981 0.3074341      5.590394  
1 1 1 -3  -1  23 o 70.921  3.8167 48708.40   5208.18   0.0000     0.0000    48708.40   5208.18   ?       ?      70.921  3.8167 0.000000       3.816675  
1 1 1 -3  -1  24 o 32.214  2.1968 10067.12   1358.48   9885.86    1893.25   10259.49   1950.39   31.845  3.1185 32.443  3.1526 -0.5985622     4.434405  
1 1 1 -3  -1  25 o 33.295  2.2143 10751.34   1415.68   13080.67   1972.61   8277.43    2032.91   36.699  2.8046 29.043  3.7090 7.655771       4.649986  
1 1 1 -3  -1  26 o 43.260  2.2967 18121.17   1911.86   20528.40   2660.54   15550.85   2749.19   46.010  3.0108 39.969  3.6002 6.040817       4.693236  
1 1 1 -3  -1  27 o 35.345  2.2231 12110.53   1509.74   12422.99   2091.75   11770.76   2181.25   35.738  3.0602 34.759  3.2885 0.9787178      4.492145  
1 1 1 -3  -1  28 o 73.371  2.7218 52052.74   3849.92   57487.07   5359.59   46259.36   5533.81   77.074  3.6108 69.089  4.1668 7.984802       5.513647  
1 1 1 -3  -1  29 o 70.731  2.6841 48378.16   3659.80   54858.16   5083.53   41405.69   5273.17   75.292  3.5057 65.348  4.2006 9.943916       5.471324  
1 1 1 -3  -1  30 o 71.465  2.6985 49385.47   3717.56   53923.42   5163.48   44501.54   5356.70   74.643  3.5926 67.762  4.1127 6.880074       5.460845  
1 1 1 -3  0   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  0   2  o 114.336 3.4856 126347.60  7687.53   114731.60  10860.01  138014.20  10883.66  108.881 5.1796 119.460 4.7270 -10.57923      7.012301  
1 1 1 -3  0   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  0   4  o 144.482 5.8563 201900.30  16306.50  201900.30  16306.50  0.0000     0.0000    144.482 5.8563 ?       ?      0.000000       5.856253  
1 1 1 -3  0   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  0   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  0   7  o 83.216  4.0949 67029.37   6560.54   0.0000     0.0000    67029.37   6560.54   ?       ?      83.216  4.0949 0.000000       4.094854  
1 1 1 -3  0   8  o 54.592  2.4148 28833.68   2539.61   29988.95   3575.24   27657.06   3608.10   55.629  3.3434 53.403  3.5181 2.225914       4.853397  
1 1 1 -3  0   9  o 130.798 3.8117 165338.30  9618.17   166082.59  13574.90  164588.00  13629.55  131.038 5.3757 130.444 5.4222 0.5938416      7.635319  
1 1 1 -3  0   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  0   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  0   12 o 157.973 4.4064 241159.70  13429.76  254051.09  18944.68  228137.20  19040.78  162.090 6.0627 153.574 6.4343 8.516479       8.840619  
1 1 1 -3  0   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  0   14 o 154.409 4.3049 230401.00  12824.47  216878.59  18066.40  244135.50  18207.50  149.737 6.2614 158.896 5.9439 -9.158615      8.633411  
1 1 1 -3  0   15 f 163.011 6.4092 256982.30  20137.27  0.0000     0.0000    256982.30  20137.27  ?       ?      163.011 6.4092 0.000000       6.409168  
1 1 1 -3  0   16 o 171.036 6.6660 282902.09  21975.99  0.0000     0.0000    282902.09  21975.99  ?       ?      171.036 6.6660 0.000000       6.665958  
1 1 1 -3  0   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  0   18 o 206.898 7.7937 413931.59  31084.97  413931.59  31084.97  0.0000     0.0000    206.898 7.7937 ?       ?      0.000000       7.793658  
1 1 1 -3  0   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  0   20 o 110.846 3.3982 118753.70  7265.82   122858.20  10214.02  114549.00  10337.95  112.700 4.7032 108.805 4.9327 3.894882       6.815586  
1 1 1 -3  0   21 o 105.966 3.2983 108531.30  6741.59   109282.90  9471.42   107759.60  9597.93   106.283 4.6255 105.534 4.7212 0.7490158      6.609500  
1 1 1 -3  0   22 o 144.925 4.1164 202971.50  11509.29  203499.70  16207.49  202434.30  16346.59  145.056 5.7973 144.672 5.8629 0.3834839      8.245138  
1 1 1 -3  0   23 o 101.287 4.5821 99264.63   8939.65   0.0000     0.0000    99264.63   8939.65   ?       ?      101.287 4.5821 0.000000       4.582090  
1 1 1 -3  0   24 o 103.298 3.2531 103137.40  6481.54   104333.90  9098.22   101904.50  9235.91   103.848 4.5476 102.624 4.6724 1.224113       6.520165  
1 1 1 -3  0   25 o 75.947  2.7555 55768.91   4034.75   59570.59   5640.96   51786.71   5773.34   78.456  3.7338 73.118  4.1051 5.337486       5.549097  
1 1 1 -3  0   26 o 18.539  2.2310 3366.83    782.741   3898.79    1086.72   2793.31    1128.38   19.883  2.9168 16.687  3.6067 3.195688       4.638587  
1 1 1 -3  0   27 o 26.330  2.1914 6740.82    1104.23   8453.76    1526.03   4858.28    1599.80   29.464  2.7123 22.106  3.8894 7.358328       4.741713  
1 1 1 -3  0   28 o 63.048  2.5500 38445.61   3098.37   40543.91   4296.29   36171.62   4472.54   64.706  3.4506 61.086  3.8102 3.620369       5.140456  
1 1 1 -3  0   29 o 18.701  2.2322 3425.13    790.290   3996.18    1083.36   2775.60    1155.40   20.142  2.8659 16.628  3.6940 3.513794       4.675376  
1 1 1 -3  0   30 o 79.366  2.8164 60899.27   4309.94   59540.38   5979.65   62368.50   6217.67   78.425  3.9610 80.267  4.0239 -1.842453      5.646331  
1 1 1 -3  1   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  1   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  1   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  1   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  1   5  o 72.544  2.7319 50887.90   3820.50   49689.19   5359.46   52126.37   5447.64   71.630  3.8889 73.372  3.8581 -1.742317      5.478055  
1 1 1 -3  1   6  o 143.288 4.0999 198415.20  11333.52  203897.20  15985.60  192874.59  16070.77  145.201 5.7119 141.208 5.9062 3.993500       8.216362  
1 1 1 -3  1   7  o 126.373 3.7303 154342.41  9093.83   153062.41  12828.80  155635.30  12892.68  125.791 5.2927 126.847 5.2745 -1.055458      7.472169  
1 1 1 -3  1   8  o 137.428 3.9627 182520.20  10505.99  187842.00  14825.53  177151.91  14890.10  139.366 5.5193 135.328 5.7103 4.038101       7.941668  
1 1 1 -3  1   9  o 58.801  2.4711 33445.77   2799.88   33609.85   3936.41   33277.75   3983.27   58.895  3.4764 58.599  3.5363 0.2962952      4.958894  
1 1 1 -3  1   10 o 183.596 4.9853 325723.19  17659.71  337436.19  24932.45  313930.59  25016.98  186.809 6.9229 180.165 7.2046 6.644257       9.991673  
1 1 1 -3  1   11 o 200.775 5.3734 389519.81  20815.88  389067.69  29392.28  389974.81  29484.14  200.586 7.6013 200.820 7.6162 -0.2334595     10.76044  
1 1 1 -3  1   12 o 192.856 5.1915 359403.50  19317.95  362541.31  27271.30  356243.31  27368.35  193.629 7.3061 191.934 7.3974 1.695099       10.39718  
1 1 1 -3  1   13 o 97.334  3.1157 91574.80   5849.09   85259.80   8224.44   98037.57   8320.11   93.856  4.5510 100.671 4.2894 -6.814514      6.253850  
1 1 1 -3  1   14 o 257.357 9.5060 640417.62  47164.39  0.0000     0.0000    640417.62  47164.39  ?       ?      257.357 9.5060 0.000000       9.505956  
1 1 1 -3  1   15 f 110.458 3.3628 117922.90  7165.11   106721.00  10062.32  129445.20  10205.19  105.012 4.9759 115.692 4.5766 -10.68026      6.760520  
1 1 1 -3  1   16 o 211.624 5.6350 432752.41  23009.31  452158.41  32463.10  413161.31  32617.59  216.254 7.7858 206.690 8.1877 9.564026       11.29859  
1 1 1 -3  1   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  1   18 o 123.474 5.1984 147475.09  12368.13  0.0000     0.0000    147475.09  12368.13  ?       ?      123.474 5.1984 0.000000       5.198429  
1 1 1 -3  1   19 o 115.566 3.6046 129086.40  8034.92   135536.09  11643.15  123222.10  11102.32  118.365 5.1055 112.850 5.1075 5.515587       7.221713  
1 1 1 -3  1   20 o 53.951  2.3975 28161.00   2491.76   27283.84   3480.74   29083.05   3568.67   53.046  3.4159 54.776  3.3902 -1.729740      4.812629  
1 1 1 -3  1   21 o 18.259  2.2039 3266.21    761.461   3375.54    1059.03   3149.18    1095.65   18.449  3.0810 17.773  3.3140 0.6757240      4.524933  
1 1 1 -3  1   22 o 120.229 3.5996 139704.50  8348.48   149298.20  11738.17  129884.00  11876.09  124.248 4.9016 115.856 5.3221 8.391647       7.235352  
1 1 1 -3  1   23 o 79.326  2.8026 60838.10   4286.74   60369.70   6001.77   61325.92   6124.85   78.971  3.9479 79.593  3.9974 -0.6220474     5.618286  
1 1 1 -3  1   24 o 93.487  3.0665 84482.15   5528.79   87642.98   7746.79   81200.85   7893.03   95.177  4.2252 91.593  4.4758 3.583771       6.155052  
1 1 1 -3  1   25 o 109.227 3.3751 115312.80  7111.01   119282.30  9969.62   111201.80  10145.67  111.047 4.6592 107.201 4.9137 3.845467       6.771425  
1 1 1 -3  1   26 o 43.982  2.2923 18729.53   1940.31   19049.32   2686.18   18380.63   2805.76   44.303  3.1603 43.499  3.3661 0.8040123      4.617160  
1 1 1 -3  1   27 o 60.985  2.5023 35973.33   2940.79   33084.18   4075.05   39113.13   4248.14   58.422  3.6298 63.550  3.4747 -5.128021      5.024794  
1 1 1 -3  1   28 o 76.406  2.7752 56445.95   4088.27   63009.64   5677.63   49378.03   5891.68   80.697  3.6526 71.381  4.2938 9.316330       5.637218  
1 1 1 -3  1   29 o 50.808  2.3878 24981.60   2336.37   24319.74   3216.29   25721.04   3399.58   50.074  3.3451 51.497  3.4381 -1.422577      4.796869  
1 1 1 -3  2   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  2   2  o 92.060  3.0590 81926.47   5430.98   73418.50   7680.67   90433.95   7680.45   87.077  4.5835 96.688  4.1227 -9.611023      6.164860  
1 1 1 -3  2   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  2   4  o 94.618  3.1169 86540.96   5687.69   86540.96   5687.69   0.0000     0.0000    94.618  3.1169 ?       ?      0.000000       3.116907  
1 1 1 -3  2   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  2   6  o 74.588  2.7590 53793.11   3967.35   53966.06   5551.63   53612.58   5671.65   74.659  3.8636 74.408  3.9612 0.2507019      5.533402  
1 1 1 -3  2   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  2   8  o 70.239  2.6580 47706.07   3598.93   46193.73   5057.98   49256.88   5121.93   69.061  3.8071 71.325  3.7314 -2.263741      5.330850  
1 1 1 -3  2   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  2   10 o 197.966 5.3233 378699.19  20333.08  401025.69  28702.95  356209.00  28807.97  203.660 7.3096 191.909 7.7892 11.75153       10.68184  
1 1 1 -3  2   11 o 148.527 4.1913 213185.20  12010.13  211396.41  16932.39  214996.50  17037.88  147.842 5.9426 149.098 5.9290 -1.256134      8.394477  
1 1 1 -3  2   12 o 63.326  2.5272 38784.04   3084.42   36010.72   4324.94   41654.56   4400.08   60.957  3.6912 65.587  3.4864 -4.630470      5.077391  
1 1 1 -3  2   13 o 68.517  2.5981 45395.84   3431.60   38949.06   4806.40   52098.94   4901.01   63.388  3.9458 73.372  3.4686 -9.983654      5.253669  
1 1 1 -3  2   14 o 102.469 3.2061 101487.80  6336.83   93256.15   8893.46   109976.80  9031.40   98.161  4.7051 106.631 4.3952 -8.469299      6.438574  
1 1 1 -3  2   15 o 241.757 6.3253 564750.50  29506.61  557488.62  41643.38  572072.12  41814.44  240.112 8.9965 243.239 8.9166 -3.127594      12.66656  
1 1 1 -3  2   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  2   17 o 27.804  3.1134 7558.49    1643.11   0.0000     0.0000    7558.49    1643.11   ?       ?      27.804  3.1134 0.000000       3.113418  
1 1 1 -3  2   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  2   19 o 211.888 5.6399 433829.50  23057.77  445761.69  32532.68  421785.19  32685.09  214.714 7.8589 208.842 8.1195 5.872238       11.29996  
1 1 1 -3  2   20 o 79.655  2.8043 61342.15   4307.07   63258.66   6032.90   59349.84   6151.05   80.847  3.8753 78.293  4.0823 2.554077       5.628731  
1 1 1 -3  2   21 o 94.161  3.0666 85703.53   5568.99   83254.84   7808.38   88238.57   7944.87   92.752  4.3715 95.496  4.3191 -2.744148      6.145329  
1 1 1 -3  2   22 o 67.218  2.6007 43694.35   3369.63   44095.82   4708.88   43273.01   4823.95   67.480  3.6267 66.838  3.7523 0.6413040      5.218493  
1 1 1 -3  2   23 o 110.243 3.3892 117464.90  7207.17   118681.90  10113.91  116209.30  10272.91  110.763 4.7391 109.596 4.8658 1.167587       6.792310  
1 1 1 -3  2   24 o 15.727  2.3001 2439.10    677.953   3144.17    927.728   1631.09    993.154   17.832  2.7850 12.884  3.7595 4.947969       4.678672  
1 1 1 -3  2   25 o 35.958  2.2143 12532.20   1530.20   11137.13   2107.64   14087.24   2225.21   33.804  3.2693 38.073  3.0519 -4.269680      4.472372  
1 1 1 -3  2   26 o 58.194  2.4700 32759.48   2769.58   33446.82   3835.41   32010.56   4003.54   58.756  3.3945 57.462  3.6262 1.293839       4.967115  
1 1 1 -3  2   27 o 52.959  2.4028 27137.75   2451.07   28790.89   3384.14   25313.64   3554.82   54.509  3.2293 51.072  3.6278 3.436623       4.856835  
1 1 1 -3  2   28 o 16.025  2.3827 2533.81    714.966   1821.81    974.374   3364.33    1052.35   13.513  3.6490 18.420  3.0661 -4.906984      4.766123  
1 1 1 -3  2   29 o 23.762  2.2879 5502.65    1036.96   6764.89    1439.99   4143.05    1494.49   26.311  2.8809 20.368  3.9419 5.943455       4.882485  
1 1 1 -3  3   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  3   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  3   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  3   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  3   5  o 72.295  2.7049 50538.38   3769.86   50538.38   3769.86   0.0000     0.0000    72.295  2.7049 ?       ?      0.000000       2.704925  
1 1 1 -3  3   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  3   7  o 95.229  3.1209 87660.21   5731.77   83807.01   8024.84   91673.21   8189.55   93.055  4.4786 97.338  4.3677 -4.283882      6.255801  
1 1 1 -3  3   8  o 185.853 7.1684 334028.81  25680.74  0.0000     0.0000    334028.81  25680.74  ?       ?      185.853 7.1684 0.000000       7.168423  
1 1 1 -3  3   9  o 98.712  3.1652 94186.37   6026.12   90645.93   8467.46   97819.91   8578.07   96.782  4.5430 100.552 4.4283 -3.770142      6.344145  
1 1 1 -3  3   10 o 159.208 4.4338 244943.59  13619.10  244104.91  19194.83  245794.00  19326.47  158.873 6.2684 159.422 6.2897 -0.5487366     8.879916  
1 1 1 -3  3   11 o 229.243 8.5749 508160.09  37895.83  0.0000     0.0000    508160.09  37895.83  ?       ?      229.243 8.5749 0.000000       8.574940  
1 1 1 -3  3   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  3   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  3   14 o 142.738 5.7177 197049.50  15729.34  197049.50  15729.34  0.0000     0.0000    142.738 5.7177 ?       ?      0.000000       5.717694  
1 1 1 -3  3   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  3   16 o 115.015 3.4663 127849.40  7690.48   121457.20  10800.55  134423.41  10953.02  112.041 5.0042 117.889 4.8211 -5.847855      6.948743  
1 1 1 -3  3   17 o 134.243 3.8858 174160.80  10063.50  180220.41  14156.98  167971.00  14308.10  136.510 5.3806 131.771 5.6355 4.738983       7.791647  
1 1 1 -3  3   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  3   19 o 31.265  3.0319 9527.71    1807.72   9527.71    1807.72   0.0000     0.0000    31.265  3.0319 ?       ?      0.000000       3.031924  
1 1 1 -3  3   20 o 142.258 5.7774 195734.41  15839.10  0.0000     0.0000    195734.41  15839.10  ?       ?      142.258 5.7774 0.000000       5.777360  
1 1 1 -3  3   21 o 35.663  2.2039 12327.71   1510.44   12349.20   2099.80   12304.68   2174.32   35.629  3.0820 35.553  3.2010 0.7526779E-01  4.443542  
1 1 1 -3  3   22 o 71.119  2.6656 48908.17   3654.67   50008.33   5100.66   47747.49   5239.08   71.870  3.6872 70.212  3.8788 1.658089       5.351738  
1 1 1 -3  3   23 o 161.097 4.4864 250791.09  13944.30  260496.41  19617.65  240880.09  19824.43  164.131 6.2002 157.809 6.5189 6.322784       8.996628  
1 1 1 -3  3   24 o 52.464  2.3835 26633.06   2408.61   25690.10   3337.56   27657.90   3479.45   51.470  3.3764 53.412  3.3907 -1.942131      4.785090  
1 1 1 -3  3   25 o 58.129  2.4762 32686.79   2773.45   35862.25   3844.12   29239.36   4005.35   60.854  3.2831 54.897  3.8015 5.957226       5.023003  
1 1 1 -3  3   26 o 40.194  2.2477 15648.76   1737.82   13818.04   2380.37   17738.16   2542.98   37.684  3.3042 42.748  3.1014 -5.063572      4.531739  
1 1 1 -3  3   27 o 126.302 3.7347 154168.91  9099.50   161306.59  12738.22  146731.20  13003.13  129.147 5.1175 123.149 5.4812 5.998161       7.498801  
1 1 1 -3  3   28 o 43.481  2.3024 18307.16   1926.50   16701.88   2642.71   20127.75   2814.36   41.456  3.3289 45.542  3.2207 -4.086277      4.631843  
1 1 1 -3  4   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  4   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  4   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  4   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  4   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  4   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  4   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  4   8  o 134.641 3.9174 175195.50  10175.08  170596.41  14279.03  179940.00  14503.07  132.801 5.5800 136.398 5.5172 -3.597137      7.847043  
1 1 1 -3  4   9  o 85.542  2.9360 70740.53   4843.11   71352.02   6766.68   70098.27   6934.80   85.864  4.0925 85.098  4.2330 0.7663116      5.887875  
1 1 1 -3  4   10 o 213.839 5.6900 441858.19  23477.18  446114.09  33106.82  437553.19  33297.50  214.794 7.9951 212.716 8.1205 2.078552       11.39577  
1 1 1 -3  4   11 o 152.335 4.2855 224255.80  12595.03  226881.30  17731.51  221582.09  17893.73  153.167 6.0061 151.360 6.1342 1.807236       8.584996  
1 1 1 -3  4   12 o 189.937 5.1298 348606.31  18799.44  352364.09  26499.93  344799.09  26673.76  190.892 7.2012 188.824 7.3286 2.068130       10.27457  
1 1 1 -3  4   13 o 182.880 6.9977 323421.09  24669.01  323421.09  24669.01  0.0000     0.0000    182.880 6.9977 ?       ?      0.000000       6.997736  
1 1 1 -3  4   14 f 121.451 5.1539 142687.00  12060.92  0.0000     0.0000    142687.00  12060.92  ?       ?      121.451 5.1539 0.000000       5.153915  
1 1 1 -3  4   15 o 81.940  2.8346 64909.59   4478.75   63232.02   6255.83   66673.62   6415.00   80.822  4.0206 82.998  4.0141 -2.175980      5.681370  
1 1 1 -3  4   16 o 108.447 3.3389 113670.10  6984.52   110104.70  9793.65   117360.40  9963.76   106.677 4.7659 110.146 4.6949 -3.468628      6.689949  
1 1 1 -3  4   17 o 147.236 4.1737 209497.59  11855.75  218584.59  16677.48  200213.80  16857.09  150.346 5.7545 143.867 6.0810 6.479599       8.372169  
1 1 1 -3  4   18 o 146.346 4.1333 206970.30  11670.18  196545.00  16412.58  217631.50  16597.22  142.544 5.9753 150.018 5.7394 -7.473709      8.285218  
1 1 1 -3  4   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  4   20 o 81.435  2.8460 64114.03   4468.90   68841.43   6245.49   59154.15   6397.21   84.348  3.8442 78.154  4.2545 6.194130       5.734007  
1 1 1 -3  4   21 o 54.327  2.4068 28555.49   2518.94   27156.49   3501.83   30055.49   3626.04   52.920  3.4452 55.688  3.3877 -2.767933      4.831747  
1 1 1 -3  4   22 o 72.704  2.6900 51110.91   3770.39   51327.36   5250.98   50880.56   5417.17   72.812  3.7469 72.486  3.8840 0.3256531      5.396730  
1 1 1 -3  4   23 o 56.612  2.4408 31004.09   2662.26   31241.93   3689.78   30745.82   3845.02   56.781  3.3802 56.316  3.5535 0.4649162      4.904397  
1 1 1 -3  4   24 o 98.806  3.1500 94363.59   6003.07   90255.57   8379.74   98694.36   8603.95   96.575  4.5054 101.002 4.4217 -4.427055      6.312712  
1 1 1 -3  4   25 o 90.627  3.0017 79394.13   5246.37   77164.24   7302.71   81772.60   7542.05   89.293  4.2470 91.926  4.2599 -2.632950      6.015332  
1 1 1 -3  4   26 o 99.012  3.1838 94760.53   6079.97   101131.00  8475.71   88007.41   8726.53   102.249 4.3019 95.350  4.7540 6.898842       6.411492  
1 1 1 -3  4   27 o 49.073  2.3648 23306.91   2234.55   22712.63   3070.95   23975.62   3257.56   48.386  3.3063 49.712  3.4138 -1.325974      4.752443  
1 1 1 -3  4   28 o 53.656  2.4247 27856.17   2505.98   28445.80   3453.21   27200.19   3642.34   54.175  3.3165 52.953  3.5828 1.221287       4.882176  
1 1 1 -3  5   1  o 70.631  2.6929 48241.43   3666.41   44531.91   5203.59   51898.65   5166.78   67.793  3.9922 73.221  3.6655 -5.427948      5.419794  
1 1 1 -3  5   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  5   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  5   4  o 113.955 3.4853 125508.40  7661.21   132784.20  10856.43  118290.90  10812.89  117.168 4.8081 110.565 5.0776 6.602524       6.992805  
1 1 1 -3  5   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  5   6  o 118.909 3.5808 136653.80  8213.62   136653.80  8213.62   0.0000     0.0000    118.909 3.5808 ?       ?      0.000000       3.580848  
1 1 1 -3  5   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  5   8  o 87.155  2.9443 73431.09   4948.59   73431.09   4948.59   0.0000     0.0000    87.155  2.9443 ?       ?      0.000000       2.944307  
1 1 1 -3  5   9  o 120.235 3.6201 139719.59  8396.27   139637.00  11744.10  139805.91  12008.54  120.147 5.0729 120.215 5.1847 -0.6800842E-01 7.253635  
1 1 1 -3  5   10 o 104.811 3.3084 106179.90  6688.15   109905.80  9331.00   102243.10  9591.32   106.590 4.5434 102.786 4.8455 3.803635       6.642374  
1 1 1 -3  5   11 o 199.210 5.3365 383473.91  20511.86  370932.81  28873.88  396251.09  29144.32  195.847 7.6488 202.437 7.4676 -6.590164      10.68967  
1 1 1 -3  5   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  5   13 o 174.900 4.7688 295597.91  16092.53  285767.31  22628.99  305656.41  22889.79  171.895 6.8303 177.791 6.6784 -5.896164      9.552686  
1 1 1 -3  5   14 o 199.876 5.3482 386038.41  20625.65  380778.69  29046.15  391388.19  29293.57  198.435 7.5935 201.186 7.5529 -2.751007      10.71019  
1 1 1 -3  5   15 o 77.898  2.7606 58667.92   4146.50   53304.39   5781.14   64350.50   5950.60   74.188  4.0504 81.547  3.7889 -7.358688      5.546303  
1 1 1 -3  5   16 o 93.746  3.0491 84949.40   5512.82   78025.74   7705.72   92208.47   7890.16   89.781  4.4582 97.630  4.1945 -7.849426      6.121257  
1 1 1 -3  5   17 o 93.199  3.0462 83963.30   5475.48   81918.13   7658.39   86101.95   7831.52   92.005  4.3223 94.331  4.3103 -2.325844      6.104185  
1 1 1 -3  5   18 o 181.378 4.9208 317899.59  17220.54  308115.50  24253.93  327846.09  24454.34  178.492 7.0500 184.133 6.8891 -5.641022      9.857077  
1 1 1 -3  5   19 o 126.613 5.3183 155068.80  12975.14  0.0000     0.0000    155068.80  12975.14  ?       ?      126.613 5.3183 0.000000       5.318275  
1 1 1 -3  5   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  5   21 o 132.401 3.8423 169412.50  9814.12   166093.59  13769.30  172839.59  13991.90  131.039 5.4529 133.679 5.4311 -2.640030      7.696207  
1 1 1 -3  5   22 o 26.867  2.1654 7015.56    1114.06   7719.43    1519.36   6197.04    1638.42   28.132  2.8353 25.095  3.4737 3.036747       4.483919  
1 1 1 -3  5   23 o 182.590 4.9580 322162.81  17466.70  321422.81  24561.71  322920.00  24844.01  182.314 6.9890 182.736 7.0532 -0.4222717     9.929403  
1 1 1 -3  5   24 o 53.745  2.3961 27947.08   2480.70   26760.19   3418.99   29266.51   3604.86   52.534  3.3880 54.948  3.4140 -2.413265      4.809774  
1 1 1 -3  5   25 o 16.904  2.3317 2811.56    740.954   2897.72    992.959   2703.29    1113.02   17.055  3.1300 16.412  3.6100 0.6431847      4.777975  
1 1 1 -3  5   26 o 78.771  2.7901 59990.29   4237.69   54181.42   5871.36   66306.78   6122.52   74.796  4.0802 82.777  3.8404 -7.981186      5.603227  
1 1 1 -3  5   27 o 15.392  2.4617 2345.02    707.110   2671.35    948.880   1937.48    1060.40   16.361  3.1169 13.949  3.8233 2.411995       4.932804  
1 1 1 -3  6   1  o 97.008  3.1461 90965.27   5886.30   88927.02   8327.81   93000.29   8321.17   95.860  4.5111 98.040  4.4062 -2.180359      6.305917  
1 1 1 -3  6   2  o 50.874  2.3980 25047.13   2349.40   31833.14   3345.86   18446.95   3299.73   57.337  3.0324 43.528  3.9690 13.80921       4.994878  
1 1 1 -3  6   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  6   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  6   5  o 107.605 3.3774 111915.90  7009.76   111915.90  7009.76   0.0000     0.0000    107.605 3.3774 ?       ?      0.000000       3.377375  
1 1 1 -3  6   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  6   7  o 119.693 3.5907 138460.20  8290.53   138460.20  8290.53   0.0000     0.0000    119.693 3.5907 ?       ?      0.000000       3.590680  
1 1 1 -3  6   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  6   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  6   10 o 73.265  2.6911 51900.69   3801.18   51900.69   3801.18   0.0000     0.0000    73.265  2.6911 ?       ?      0.000000       2.691121  
1 1 1 -3  6   11 o 122.874 5.2660 146054.00  12466.91  0.0000     0.0000    146054.00  12466.91  ?       ?      122.874 5.2660 0.000000       5.265977  
1 1 1 -3  6   12 o 81.126  2.8295 63627.77   4426.28   58058.53   6116.23   69752.06   6413.77   77.433  4.1047 84.902  3.9223 -7.468971      5.677451  
1 1 1 -3  6   13 o 116.004 3.4775 130057.60  7781.74   116228.90  10842.00  144750.70  11175.68  109.592 5.1370 122.345 4.7389 -12.75222      6.989013  
1 1 1 -3  6   14 o 166.055 4.5701 266458.91  14641.60  253663.59  20546.50  279660.31  20870.00  161.946 6.5833 170.064 6.3657 -8.117493      9.157641  
1 1 1 -3  6   15 o 96.563  3.1116 90129.65   5795.04   84359.27   8070.33   96272.17   8326.50   93.361  4.4892 99.757  4.3324 -6.395630      6.238814  
1 1 1 -3  6   16 o 122.969 3.6373 146140.30  8628.42   138009.80  12077.10  154617.30  12331.73  119.436 5.2488 126.439 5.0605 -7.002953      7.290961  
1 1 1 -3  6   17 o 131.132 3.8120 166182.70  9643.53   158744.91  13514.47  173898.91  13765.02  128.101 5.4754 134.093 5.3261 -5.991684      7.638536  
1 1 1 -3  6   18 o 13.030  2.4146 1692.03    585.205   1260.27    800.939   2186.49    857.125   11.366  3.3919 14.771  3.1035 -3.404507      4.597482  
1 1 1 -3  6   19 o 61.707  2.5169 36829.17   2993.06   34888.95   4141.85   38949.75   4330.07   60.002  3.5908 63.412  3.5500 -3.409946      5.049381  
1 1 1 -3  6   20 o 62.584  3.6769 37951.46   4424.46   0.0000     0.0000    37951.46   4424.46   ?       ?      62.584  3.6769 0.000000       3.676898  
1 1 1 -3  6   21 o 126.978 5.2332 155952.91  12805.47  155952.91  12805.47  0.0000     0.0000    126.978 5.2332 ?       ?      0.000000       5.233221  
1 1 1 -3  6   22 o 59.977  2.4962 34795.14   2885.01   36149.66   3974.94   33287.29   4193.90   61.092  3.3823 58.595  3.7255 2.497101       5.031795  
1 1 1 -3  6   23 o 41.339  2.2541 16550.54   1792.73   15902.91   2452.17   17294.10   2627.51   40.459  3.1635 42.195  3.2494 -1.736435      4.535045  
1 1 1 -3  6   24 o 84.807  2.9009 69529.65   4744.10   65425.38   6571.95   73995.55   6855.37   82.209  4.1529 87.445  4.0706 -5.235497      5.815217  
1 1 1 -3  6   25 o 93.156  3.0699 83887.34   5515.31   83182.07   7657.55   84647.58   7950.35   92.715  4.2883 93.524  4.4143 -0.8090363     6.154308  
1 1 1 -3  6   26 o 34.950  2.2459 11843.72   1507.90   11464.62   2060.75   12280.63   2212.28   34.313  3.1447 35.513  3.2621 -1.199482      4.531092  
1 1 1 -3  6   27 o 6.1589  2.3314 258.420    380.429   155.504    529.422   368.293    547.025   6.5595  2.6670 7.3734  2.7947 -0.8138151     3.863000  
1 1 1 -3  7   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  7   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  7   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  7   4  o 149.022 4.2315 214609.30  12165.57  195231.59  17219.94  233918.50  17189.52  142.053 6.2926 155.538 5.7324 -13.48569      8.512227  
1 1 1 -3  7   5  o 73.097  2.7495 51667.36   3874.47   51667.36   3874.47   0.0000     0.0000    73.097  2.7495 ?       ?      0.000000       2.749514  
1 1 1 -3  7   6  o 116.517 3.5460 131214.59  7969.96   131214.59  7969.96   0.0000     0.0000    116.517 3.5460 ?       ?      0.000000       3.546029  
1 1 1 -3  7   7  o 118.601 3.5797 135948.70  8189.62   135948.70  8189.62   0.0000     0.0000    118.601 3.5797 ?       ?      0.000000       3.579660  
1 1 1 -3  7   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  7   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  7   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  7   11 o 112.040 3.4118 121324.80  7373.72   121324.80  7373.72   0.0000     0.0000    112.040 3.4118 ?       ?      0.000000       3.411845  
1 1 1 -3  7   12 o 150.498 4.2239 218879.30  12264.36  218879.30  12264.36  0.0000     0.0000    150.498 4.2239 ?       ?      0.000000       4.223898  
1 1 1 -3  7   13 o 154.221 4.3057 229839.80  12811.38  229839.80  12811.38  0.0000     0.0000    154.221 4.3057 ?       ?      0.000000       4.305740  
1 1 1 -3  7   14 o 211.854 5.6237 433688.69  22987.95  419653.69  32315.20  448067.00  32708.09  208.316 8.0477 215.269 7.8809 -6.953049      11.26389  
1 1 1 -3  7   15 o 105.855 3.2831 108303.30  6703.52   96386.86   9319.02   121081.40  9650.08   99.792  4.8500 111.890 4.4749 -12.09789      6.599090  
1 1 1 -3  7   16 o 183.254 4.9477 324505.31  17494.12  301602.31  24561.12  348089.50  24923.72  176.585 7.2174 189.743 6.8128 -13.15758      9.924928  
1 1 1 -3  7   17 o 169.104 4.6793 276338.41  15266.81  283524.69  21420.17  268918.91  21765.02  171.232 6.4893 166.745 6.7730 4.486588       9.379988  
1 1 1 -3  7   18 o 98.380  3.1647 93553.65   6004.89   92092.88   8345.40   95121.92   8647.04   97.558  4.4411 99.149  4.5279 -1.590775      6.342369  
1 1 1 -3  7   19 o 28.682  2.1685 7988.92    1192.27   7710.47    1620.10   8317.90    1760.95   28.095  3.0341 29.178  3.1763 -1.082958      4.392579  
1 1 1 -3  7   20 o 116.119 3.5067 130317.80  7854.80   126866.40  10939.25  133991.20  11285.59  114.516 4.9582 117.693 4.9765 -3.176788      7.024895  
1 1 1 -3  7   21 o 11.146  3.2094 1225.17    728.185   0.0000     0.0000    1225.17    728.185   ?       ?      11.146  3.2094 0.000000       3.209421  
1 1 1 -3  7   22 o 10.375  2.8903 1069.08    600.540   1069.08    600.540   0.0000     0.0000    10.375  2.8903 ?       ?      0.000000       2.890251  
1 1 1 -3  7   23 o 89.135  2.9860 76804.05   5132.85   73512.27   7110.76   80385.30   7416.82   87.150  4.2376 91.143  4.2252 -3.992813      5.984141  
1 1 1 -3  7   24 o 59.875  2.5192 34678.94   2906.50   35274.88   3988.51   34004.13   4244.22   60.343  3.4368 59.225  3.7297 1.118198       5.071690  
1 1 1 -3  7   25 o 46.053  2.3402 20532.33   2074.49   18737.88   2830.43   22615.06   3049.32   43.923  3.3624 48.283  3.2899 -4.359924      4.704140  
1 1 1 -3  7   26 o 13.394  2.4467 1786.82    609.582   2271.27    825.742   1206.60    903.679   15.078  2.9414 11.338  3.6409 3.740230       4.680614  
1 1 1 -3  8   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  8   2  o 130.744 3.8264 165200.91  9651.12   150028.09  13624.16  180483.59  13673.46  124.519 5.6806 136.617 5.1920 -12.09846      7.695807  
1 1 1 -3  8   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  8   4  o 164.382 4.5737 261121.59  14505.30  255008.50  20550.59  267190.81  20476.80  162.376 6.5670 166.223 6.3908 -3.846375      9.163383  
1 1 1 -3  8   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  8   6  o 185.812 5.0682 333634.91  18169.90  333634.91  18169.90  0.0000     0.0000    185.812 5.0682 ?       ?      0.000000       5.068206  
1 1 1 -3  8   7  f 212.695 5.6831 437145.81  23323.07  437145.81  23323.07  0.0000     0.0000    212.695 5.6831 ?       ?      0.000000       5.683123  
1 1 1 -3  8   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  8   9  o 78.082  2.7886 58946.42   4198.20   58946.42   4198.20   0.0000     0.0000    78.082  2.7886 ?       ?      0.000000       2.788553  
1 1 1 -3  8   10 o 113.385 3.4421 124253.80  7528.42   124253.80  7528.42   0.0000     0.0000    113.385 3.4421 ?       ?      0.000000       3.442089  
1 1 1 -3  8   11 o 197.232 5.2854 375893.41  20113.76  375893.41  20113.76  0.0000     0.0000    197.232 5.2854 ?       ?      0.000000       5.285410  
1 1 1 -3  8   12 o 205.648 5.4854 408654.50  21765.80  408654.50  21765.80  0.0000     0.0000    205.648 5.4854 ?       ?      0.000000       5.485410  
1 1 1 -3  8   13 f 187.137 5.0576 338403.81  18261.35  338403.81  18261.35  0.0000     0.0000    187.137 5.0576 ?       ?      0.000000       5.057575  
1 1 1 -3  8   14 o 180.558 4.9114 315033.31  17109.94  315033.31  17109.94  0.0000     0.0000    180.558 4.9114 ?       ?      0.000000       4.911391  
1 1 1 -3  8   15 o 111.233 3.3919 119583.80  7277.85   119583.80  7277.85   0.0000     0.0000    111.233 3.3919 ?       ?      0.000000       3.391928  
1 1 1 -3  8   16 o 71.428  2.6447 49332.29   3641.82   49332.29   3641.82   0.0000     0.0000    71.428  2.6447 ?       ?      0.000000       2.644666  
1 1 1 -3  8   17 o 114.902 3.4611 127598.70  7671.30   127598.70  7671.30   0.0000     0.0000    114.902 3.4611 ?       ?      0.000000       3.461054  
1 1 1 -3  8   18 o 53.531  2.3645 27724.11   2438.37   27724.11   2438.37   0.0000     0.0000    53.531  2.3645 ?       ?      0.000000       2.364491  
1 1 1 -3  8   19 o 137.458 3.9390 182599.30  10445.69  182599.30  10445.69  0.0000     0.0000    137.458 3.9390 ?       ?      0.000000       3.938985  
1 1 1 -3  8   20 o 68.994  2.6006 46029.76   3458.92   46029.76   3458.92   0.0000     0.0000    68.994  2.6006 ?       ?      0.000000       2.600624  
1 1 1 -3  8   21 o 31.807  2.1440 9813.43    1309.31   9813.43    1309.31   0.0000     0.0000    31.807  2.1440 ?       ?      0.000000       2.144030  
1 1 1 -3  8   22 o 63.061  3.6039 38524.97   4370.68   38524.97   4370.68   0.0000     0.0000    63.061  3.6039 ?       ?      0.000000       3.603860  
1 1 1 -3  8   23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  8   24 o 86.609  2.9216 72514.40   4879.77   72514.40   4879.77   0.0000     0.0000    86.609  2.9216 ?       ?      0.000000       2.921639  
1 1 1 -3  8   25 o 16.649  2.2877 2726.73    716.122   2726.73    716.122   0.0000     0.0000    16.649  2.2877 ?       ?      0.000000       2.287745  
1 1 1 -3  9   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  9   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  9   3  o 201.151 5.3994 390981.41  20955.77  382409.31  29608.54  399585.31  29663.41  198.855 7.7246 203.284 7.5691 -4.429199      10.81488  
1 1 1 -3  9   4  o 191.170 5.1716 353147.69  19075.61  333741.50  26978.07  372550.69  26975.90  185.758 7.5359 196.294 7.1279 -10.53560      10.37289  
1 1 1 -3  9   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  9   6  o 231.530 8.6838 518352.09  38759.18  518352.09  38759.18  0.0000     0.0000    231.530 8.6838 ?       ?      0.000000       8.683760  
1 1 1 -3  9   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  9   8  o 79.120  2.8209 60523.49   4303.43   60523.49   4303.43   0.0000     0.0000    79.120  2.8209 ?       ?      0.000000       2.820946  
1 1 1 -3  9   9  o 131.764 3.8533 167789.80  9794.85   167789.80  9794.85   0.0000     0.0000    131.764 3.8533 ?       ?      0.000000       3.853342  
1 1 1 -3  9   10 o 138.559 3.9817 185535.70  10643.50  185535.70  10643.50  0.0000     0.0000    138.559 3.9817 ?       ?      0.000000       3.981721  
1 1 1 -3  9   11 o 75.336  2.7235 54874.25   3955.82   54874.25   3955.82   0.0000     0.0000    75.336  2.7235 ?       ?      0.000000       2.723464  
1 1 1 -3  9   12 f 110.284 3.3836 117552.80  7197.84   117552.80  7197.84   0.0000     0.0000    110.284 3.3836 ?       ?      0.000000       3.383563  
1 1 1 -3  9   13 o 27.390  2.1171 7287.63    1111.19   7287.63    1111.19   0.0000     0.0000    27.390  2.1171 ?       ?      0.000000       2.117092  
1 1 1 -3  9   14 o 121.787 3.6152 143345.41  8493.49   143345.41  8493.49   0.0000     0.0000    121.787 3.6152 ?       ?      0.000000       3.615237  
1 1 1 -3  9   15 f 161.837 4.4902 253100.00  14020.27  253100.00  14020.27  0.0000     0.0000    161.837 4.4902 ?       ?      0.000000       4.490220  
1 1 1 -3  9   16 o 144.867 4.1152 202810.91  11501.45  202810.91  11501.45  0.0000     0.0000    144.867 4.1152 ?       ?      0.000000       4.115214  
1 1 1 -3  9   17 o 69.368  2.6146 46529.79   3496.29   46529.79   3496.29   0.0000     0.0000    69.368  2.6146 ?       ?      0.000000       2.614556  
1 1 1 -3  9   18 o 24.957  2.1109 6057.15    1007.85   6057.15    1007.85   0.0000     0.0000    24.957  2.1109 ?       ?      0.000000       2.110902  
1 1 1 -3  9   19 o 49.578  3.2523 23836.77   3096.80   23836.77   3096.80   0.0000     0.0000    49.578  3.2523 ?       ?      0.000000       3.252349  
1 1 1 -3  9   20 o 72.508  2.6688 50834.77   3730.66   50834.77   3730.66   0.0000     0.0000    72.508  2.6688 ?       ?      0.000000       2.668771  
1 1 1 -3  9   21 o 7.3127  2.7307 385.170    518.016   385.170    518.016   0.0000     0.0000    7.3127  2.7307 ?       ?      0.000000       2.730657  
1 1 1 -3  9   22 o 50.172  2.3569 24360.57   2277.30   24360.57   2277.30   0.0000     0.0000    50.172  2.3569 ?       ?      0.000000       2.356900  
1 1 1 -3  9   23 f 52.089  3.3704 26309.37   3372.30   26309.37   3372.30   0.0000     0.0000    52.089  3.3704 ?       ?      0.000000       3.370434  
1 1 1 -3  9   24 o 40.279  3.2404 15767.64   2499.40   15767.64   2499.40   0.0000     0.0000    40.279  3.2404 ?       ?      0.000000       3.240414  
1 1 1 -3  10  1  o 222.726 5.9099 479342.00  25397.90  497499.00  35809.81  460963.81  36027.29  226.837 8.1879 218.323 8.5614 8.513596       11.84648  
1 1 1 -3  10  2  o 202.576 5.4326 396538.81  21233.94  407072.09  29944.08  385884.69  30115.29  205.183 7.5698 199.754 7.8217 5.428238       10.88491  
1 1 1 -3  10  3  o 119.900 3.5871 138939.20  8296.59   131592.80  11670.92  146444.41  11796.38  116.623 5.1949 123.050 4.9743 -6.426689      7.192443  
1 1 1 -3  10  4  o 90.885  4.2744 79935.83   7481.37   79935.83   7481.37   0.0000     0.0000    90.885  4.2744 ?       ?      0.000000       4.274436  
1 1 1 -3  10  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  10  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  10  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  10  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  10  9  o 149.676 4.2576 216497.30  12294.30  216497.30  12294.30  0.0000     0.0000    149.676 4.2576 ?       ?      0.000000       4.257600  
1 1 1 -3  10  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  10  11 f 206.788 5.5385 413203.31  22098.05  413203.31  22098.05  0.0000     0.0000    206.788 5.5385 ?       ?      0.000000       5.538461  
1 1 1 -3  10  12 o 160.449 4.4550 248774.50  13790.80  248774.50  13790.80  0.0000     0.0000    160.449 4.4550 ?       ?      0.000000       4.454969  
1 1 1 -3  10  13 o 85.437  2.9099 70565.28   4794.19   70565.28   4794.19   0.0000     0.0000    85.437  2.9099 ?       ?      0.000000       2.909886  
1 1 1 -3  10  14 o 66.734  2.5810 43067.12   3320.04   43067.12   3320.04   0.0000     0.0000    66.734  2.5810 ?       ?      0.000000       2.580984  
1 1 1 -3  10  15 o 88.257  2.9574 75298.41   5033.52   75298.41   5033.52   0.0000     0.0000    88.257  2.9574 ?       ?      0.000000       2.957378  
1 1 1 -3  10  16 o 114.118 3.4601 125864.50  7616.67   125864.50  7616.67   0.0000     0.0000    114.118 3.4601 ?       ?      0.000000       3.460071  
1 1 1 -3  10  17 o 63.445  2.5263 38930.12   3089.23   38930.12   3089.23   0.0000     0.0000    63.445  2.5263 ?       ?      0.000000       2.526331  
1 1 1 -3  10  18 o 51.694  2.3639 25857.18   2353.64   25857.18   2353.64   0.0000     0.0000    51.694  2.3639 ?       ?      0.000000       2.363871  
1 1 1 -3  10  19 o 35.058  2.2039 11914.65   1484.55   11914.65   1484.55   0.0000     0.0000    35.058  2.2039 ?       ?      0.000000       2.203851  
1 1 1 -3  10  20 o 106.072 3.3056 108748.30  6763.11   108748.30  6763.11   0.0000     0.0000    106.072 3.3056 ?       ?      0.000000       3.305573  
1 1 1 -3  10  21 o 77.693  2.7832 58360.84   4169.21   58360.84   4169.21   0.0000     0.0000    77.693  2.7832 ?       ?      0.000000       2.783198  
1 1 1 -3  10  22 o 57.682  2.4775 32187.57   2753.46   32187.57   2753.46   0.0000     0.0000    57.682  2.4775 ?       ?      0.000000       2.477533  
1 1 1 -3  10  23 o 41.717  2.2938 16855.04   1840.82   16855.04   1840.82   0.0000     0.0000    41.717  2.2938 ?       ?      0.000000       2.293754  
1 1 1 -3  10  24 o 79.712  2.8342 61431.58   4356.06   61431.58   4356.06   0.0000     0.0000    79.712  2.8342 ?       ?      0.000000       2.834227  
1 1 1 -3  11  1  o 52.543  2.4026 26714.21   2431.49   32230.34   3364.82   20685.97   3517.54   57.694  3.0306 46.113  3.9891 11.58194       5.009739  
1 1 1 -3  11  2  o 101.784 3.1868 100133.60  6256.44   82430.13   8749.46   118657.30  8949.83   92.262  4.9284 110.774 4.1911 -18.51138      6.469528  
1 1 1 -3  11  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  11  4  f 82.485  4.0918 65859.98   6497.83   0.0000     0.0000    65859.98   6497.83   ?       ?      82.485  4.0918 0.000000       4.091849  
1 1 1 -3  11  5  o 68.794  3.6778 45829.35   4868.45   45829.35   4868.45   0.0000     0.0000    68.794  3.6778 ?       ?      0.000000       3.677814  
1 1 1 -3  11  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  11  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  11  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  11  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  11  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  11  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  11  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  11  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  11  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  11  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  11  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  11  17 o 75.615  3.8871 55355.97   5657.21   55355.97   5657.21   0.0000     0.0000    75.615  3.8871 ?       ?      0.000000       3.887079  
1 1 1 -3  11  18 o 58.884  3.5350 33600.98   4001.43   33600.98   4001.43   0.0000     0.0000    58.884  3.5350 ?       ?      0.000000       3.535042  
1 1 1 -3  11  19 o 39.862  2.2813 15393.37   1748.81   15393.37   1748.81   0.0000     0.0000    39.862  2.2813 ?       ?      0.000000       2.281251  
1 1 1 -3  11  20 o 71.914  2.7106 50008.36   3757.78   50008.36   3757.78   0.0000     0.0000    71.914  2.7106 ?       ?      0.000000       2.710606  
1 1 1 -3  11  21 o 42.654  2.3190 17619.86   1903.10   17619.86   1903.10   0.0000     0.0000    42.654  2.3190 ?       ?      0.000000       2.319042  
1 1 1 -3  11  22 o 6.8181  2.6070 301.746    478.659   301.746    478.659   0.0000     0.0000    6.8181  2.6070 ?       ?      0.000000       2.607012  
1 1 1 -3  11  23 o 24.664  2.2365 5922.31    1053.74   5922.31    1053.74   0.0000     0.0000    24.664  2.2365 ?       ?      0.000000       2.236545  
1 1 1 -3  12  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  12  2  o 38.242  3.2408 14222.91   2370.94   0.0000     0.0000    14222.91   2370.94   ?       ?      38.242  3.2408 0.000000       3.240819  
1 1 1 -3  12  3  o 132.048 3.8287 168510.80  9753.35   160818.00  13688.74  176443.20  13900.33  128.935 5.5102 135.071 5.3394 -6.136292      7.672721  
1 1 1 -3  12  4  o 88.482  2.9540 75682.41   5040.60   72468.63   7046.75   79049.77   7213.15   86.528  4.2298 90.385  4.1434 -3.856575      5.921065  
1 1 1 -3  12  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  12  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  12  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  12  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  12  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  12  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  12  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  12  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  12  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  12  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  12  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  12  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  12  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  12  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  12  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  12  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  12  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  12  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  13  1  o 175.890 6.8530 299184.31  23233.73  0.0000     0.0000    299184.31  23233.73  ?       ?      175.890 6.8530 0.000000       6.853002  
1 1 1 -3  13  2  f 291.608 7.4699 821642.88  42032.53  752743.31  59307.01  891177.88  59579.88  278.987 11.029 303.626 10.175 -24.63840      15.00605  
1 1 1 -3  13  3  o 220.153 5.8302 468332.59  24766.06  470506.41  34891.53  466125.31  35159.00  220.588 8.2047 219.554 8.3071 1.034714       11.67587  
1 1 1 -3  13  4  o 279.992 10.285 758010.38  55517.41  0.0000     0.0000    758010.38  55517.41  ?       ?      279.992 10.285 0.000000       10.28474  
1 1 1 -3  13  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  13  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  13  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  13  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  13  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  13  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  13  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  13  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  13  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  13  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  13  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  13  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  13  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  13  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  13  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  13  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  13  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  14  1  o 299.656 7.7258 867628.19  44671.79  873342.38  63028.04  861860.31  63323.91  300.544 10.877 298.555 11.002 1.989380       15.47085  
1 1 1 -3  14  2  o 113.317 3.4351 124104.10  7508.62   118923.00  10490.35  129546.90  10752.07  110.868 4.9117 115.728 4.8214 -4.859337      6.882676  
1 1 1 -3  14  3  o 180.831 4.9256 315986.09  17185.32  322535.19  24156.05  309274.41  24454.12  182.634 6.8610 178.826 7.0950 3.808380       9.869787  
1 1 1 -3  14  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  14  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  14  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  14  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  14  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  14  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  14  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  14  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  14  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  14  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  14  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  14  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  14  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  14  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  14  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  14  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  14  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  15  1  o 119.782 3.5526 138664.91  8209.05   127740.90  11473.82  150120.80  11749.80  114.901 5.1841 124.591 4.8928 -9.689857      7.128454  
1 1 1 -3  15  2  o 64.818  2.5378 40630.55   3170.62   36567.26   4376.58   45118.48   4599.58   61.427  3.7066 68.266  3.5005 -6.839729      5.098283  
1 1 1 -3  15  3  o 185.288 5.0125 331750.50  17919.91  325988.09  25202.62  337642.81  25484.90  183.601 7.1214 186.861 7.0749 -3.259811      10.03836  
1 1 1 -3  15  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  15  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  15  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  15  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  15  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  15  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  15  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  15  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  15  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  15  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  15  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  15  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  15  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  15  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  15  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  15  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  16  1  o 73.748  2.6787 52586.78   3808.70   45865.49   5284.42   59852.68   5494.35   68.804  3.9942 78.647  3.6272 -9.842873      5.395396  
1 1 1 -3  16  2  o 169.045 4.6588 276144.19  15194.83  279336.19  21358.22  272872.81  21621.68  169.959 6.5192 167.972 6.6787 1.986984       9.333003  
1 1 1 -3  16  3  o 163.934 4.5310 259699.59  14331.03  252316.80  20148.35  267259.09  20388.04  161.520 6.4724 166.245 6.3621 -4.725555      9.075686  
1 1 1 -3  16  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  16  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  16  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  16  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  16  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  16  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  16  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  16  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  16  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  16  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  16  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  16  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  16  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  16  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  16  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  17  1  o 63.059  2.5364 38458.89   3082.49   38553.52   4279.40   38356.86   4443.85   63.089  3.5264 62.919  3.6732 0.1700211      5.091900  
1 1 1 -3  17  2  o 178.071 4.8461 306414.81  16649.79  295276.59  23426.48  317783.91  23668.10  174.731 6.9563 181.286 6.7723 -6.554260      9.708406  
1 1 1 -3  17  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  17  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  17  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  17  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  17  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  17  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  17  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  17  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  17  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  17  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  17  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  17  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  17  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  17  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  17  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  18  1  o 118.061 3.5598 134711.80  8107.16   139983.50  11354.09  129228.50  11579.74  120.304 4.8973 115.569 5.2017 4.735092       7.144269  
1 1 1 -3  18  2  o 97.517  3.1438 91921.20   5912.85   89640.75   8281.11   94293.02   8445.39   96.247  4.4675 98.719  4.4412 -2.472397      6.299410  
1 1 1 -3  18  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  18  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  18  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  18  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  18  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  18  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  18  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  18  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  18  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  18  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  18  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  18  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  18  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  18  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  19  1  o 144.142 4.1266 200788.59  11475.49  211314.09  16121.45  189978.09  16338.29  147.824 5.6576 140.135 6.0514 7.689270       8.284163  
1 1 1 -3  19  2  o 79.555  2.8254 61190.50   4334.03   56738.30   6070.10   65820.56   6190.16   76.544  4.1216 82.470  3.8977 -5.926353      5.672665  
1 1 1 -3  19  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  19  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  19  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  19  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  19  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  19  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  19  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  19  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  19  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  19  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  19  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  19  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  20  1  o 24.915  2.1841 6040.15    1040.30   6531.24    1443.71   5509.76    1500.35   25.840  2.9456 23.648  3.3814 2.191877       4.484411  
1 1 1 -3  20  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  20  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  20  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  20  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  20  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  20  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  20  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  20  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  20  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  20  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  20  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  20  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  21  1  o 73.253  2.7259 51886.73   3849.48   45379.04   5398.56   58618.11   5490.56   68.430  4.1039 77.828  3.6633 -9.397675      5.501093  
1 1 1 -3  21  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  21  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  21  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  21  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  21  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  21  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  21  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  21  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  21  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  21  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  21  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  22  1  o 69.904  2.6862 47254.85   3619.63   34050.58   5083.62   60832.46   5154.99   59.214  4.4787 79.300  3.3738 -20.08646      5.607235  
1 1 1 -3  22  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  22  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  22  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  22  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  22  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  22  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  22  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  22  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  22  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  23  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  23  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  23  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  23  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  23  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  23  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  23  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  23  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  24  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  24  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  24  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  24  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  24  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  24  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  24  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  25  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  25  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  25  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  25  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  25  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  26  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -3  26  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -27 8  o 9.1610  2.6144 829.375    485.285   560.271    721.064   1052.19    656.118   8.7062  3.2273 10.368  3.0640 -1.662161      4.450119  
1 1 1 -2  -27 9  o 16.369  2.5302 2648.16    774.057   3262.59    1155.01   2147.19    1042.92   18.083  3.4330 14.629  3.6919 3.453300       5.041390  
1 1 1 -2  -27 10 o 10.840  2.9855 1169.18    644.826   1542.42    1056.88   947.861    813.859   12.673  3.9202 10.277  3.4630 2.395942       5.230703  
1 1 1 -2  -27 11 o 12.283  2.8834 1515.74    672.188   2075.30    1129.70   1209.06    836.351   14.433  3.9423 11.232  3.4894 3.200753       5.264771  
1 1 1 -2  -27 12 o 5.7041  2.2197 190.195    351.412   230.722    532.712   158.973    467.578   6.8244  2.7093 6.2392  2.5173 0.5852022      3.698295  
1 1 1 -2  -27 13 o 28.742  2.2375 8025.08    1232.20   8287.25    1715.38   7745.58    1771.14   29.132  3.0964 28.126  3.3249 1.005251       4.543423  
1 1 1 -2  -27 14 o 10.659  2.6231 1140.89    536.237   1333.55    771.579   960.900    745.786   11.608  3.2913 10.171  3.3110 1.436558       4.668547  
1 1 1 -2  -27 15 o 7.7555  2.5704 549.599    448.635   648.990    644.530   456.182    624.859   8.7619  3.0767 8.0022  2.9969 0.7596664      4.295022  
1 1 1 -2  -27 16 o 25.928  2.4170 6547.85    1196.30   8492.91    1787.70   4970.49    1609.88   29.485  3.1903 22.369  3.8665 7.116034       5.012718  
1 1 1 -2  -27 17 o 9.5833  2.9683 881.492    605.709   528.630    1114.87   1029.27    721.479   9.9804  3.9329 10.380  3.2435 -0.3996096     5.097797  
1 1 1 -2  -27 18 o 5.8665  2.5193 -44.1432   512.914   570.409    1049.40   -237.0370  587.924   9.8633  3.8365 5.8257  2.5931 4.037577       4.630609  
1 1 1 -2  -26 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -26 4  o 17.755  2.4242 3100.57    809.544   3100.57    809.544   0.0000     0.0000    17.755  2.4242 ?       ?      0.000000       2.424191  
1 1 1 -2  -26 5  o 5.8703  2.3235 175.779    390.679   175.779    390.679   0.0000     0.0000    5.8703  2.3235 ?       ?      0.000000       2.323483  
1 1 1 -2  -26 6  f 5.5104  2.3208 25.509     420.828   268.639    783.904   -72.9290   498.797   8.0843  3.2603 5.7013  2.4666 2.383006       4.088225  
1 1 1 -2  -26 7  o 10.971  2.6724 1208.97    560.909   1556.76    791.331   857.800    795.174   12.469  3.2527 9.9241  3.4214 2.545178       4.720816  
1 1 1 -2  -26 8  o 27.311  2.4148 7258.65    1260.56   10830.40   1838.92   4092.55    1731.34   33.366  2.8820 20.188  4.5501 13.17856       5.386029  
1 1 1 -2  -26 9  o 6.9107  2.6242 320.765    482.857   418.942    865.248   276.361    581.894   8.8158  3.4675 7.2118  2.8415 1.603933       4.483079  
1 1 1 -2  -26 10 o 16.642  2.4797 2733.14    772.655   3124.81    1156.84   2417.72    1038.16   17.678  3.5123 15.515  3.5429 2.163564       4.988843  
1 1 1 -2  -26 11 o 5.5844  2.2304 144.945    363.150   324.959    607.480   44.842     453.004   7.4872  2.9170 5.7726  2.4181 1.714530       3.788949  
1 1 1 -2  -26 12 o 14.506  2.4059 2086.13    650.377   1972.80    923.391   2197.70    916.195   14.016  3.4379 14.796  3.2914 -0.7798204     4.759476  
1 1 1 -2  -26 13 o 48.106  2.4539 22403.85   2272.15   30887.34   3252.82   14320.34   3175.21   56.478  2.9930 38.261  4.3758 18.21734       5.301481  
1 1 1 -2  -26 14 o 30.647  2.4042 9125.44    1411.59   12302.33   2098.00   6497.73    1908.06   35.560  3.0855 25.638  3.9830 9.922565       5.038299  
1 1 1 -2  -26 15 o 9.5743  3.1056 853.889    656.418   2019.47    1218.84   377.706    779.049   14.326  4.1604 8.3666  3.2905 5.959932       5.304330  
1 1 1 -2  -26 16 o 15.727  2.9075 2464.92    850.567   3535.64    1418.17   1863.38    1062.97   18.776  4.0315 13.710  3.8548 5.066348       5.577877  
1 1 1 -2  -26 17 o 41.602  2.3876 16766.87   1910.20   22053.85   2740.05   11767.80   2664.39   47.697  2.9897 34.674  4.0555 13.02341       5.038379  
1 1 1 -2  -26 18 o 2.5451  1.2364 -336.1730  191.700   -1266.3101 901.344   -292.1062  196.188   5.8678  2.8072 2.6962  1.2951 3.171612       3.091574  
1 1 1 -2  -26 19 o 16.907  2.7219 2830.33    858.582   2742.58    1377.57   2886.07    1097.91   16.545  4.2795 16.980  3.4656 -0.4346600     5.506710  
1 1 1 -2  -26 20 o 9.8829  3.1127 928.727    663.182   1353.15    1188.67   736.909    799.115   12.331  4.1850 9.5338  3.4180 2.797631       5.403452  
1 1 1 -2  -26 21 o 20.209  2.6700 4012.06    1016.57   5886.52    1580.09   2688.25    1327.87   24.451  3.4413 16.374  4.1842 8.076490       5.417570  
1 1 1 -2  -25 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -25 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -25 3  o 8.6079  2.5701 722.649    459.765   722.649    459.765   0.0000     0.0000    8.6079  2.5701 ?       ?      0.000000       2.570130  
1 1 1 -2  -25 4  o 8.1828  2.5587 639.393    448.905   639.393    448.905   0.0000     0.0000    8.1828  2.5587 ?       ?      0.000000       2.558661  
1 1 1 -2  -25 5  o 10.915  2.9367 1189.34    632.539   1176.52    932.675   1200.27    860.740   11.292  3.7044 11.241  3.5469 0.5115223E-01  5.128687  
1 1 1 -2  -25 6  o 10.111  2.6632 1022.66    527.136   1154.59    724.043   873.869    768.947   10.866  3.2206 9.9130  3.3660 0.9534483      4.658549  
1 1 1 -2  -25 7  o 13.304  2.8786 1775.48    718.063   2955.39    1120.47   953.173    935.390   17.184  3.4955 10.590  3.7074 6.593627       5.095432  
1 1 1 -2  -25 8  o 19.675  2.5677 3801.57    952.406   5225.80    1487.03   2810.99    1240.15   23.009  3.4530 16.727  3.9096 6.281467       5.216163  
1 1 1 -2  -25 9  o 8.4275  2.6976 668.219    496.377   277.825    819.101   894.794    624.011   8.2562  3.3316 9.6722  3.0155 -1.415977      4.493649  
1 1 1 -2  -25 10 o 22.196  2.2244 4804.83    940.641   5175.11    1321.49   4424.55    1339.22   22.948  3.0579 21.141  3.3951 1.807613       4.569217  
1 1 1 -2  -25 11 o 27.608  2.4086 7415.62    1271.30   10325.80   1889.91   5010.48    1718.11   32.559  3.0408 22.426  4.1187 10.13301       5.119620  
1 1 1 -2  -25 12 o 17.847  2.7085 3145.71    904.259   4128.60    1418.26   2472.48    1173.78   20.356  3.7456 15.693  3.8921 4.663262       5.401680  
1 1 1 -2  -25 13 o 1.8973  0.9502 -421.7034  147.906   -693.5789  942.012   -414.8316  149.764   6.8489  3.1410 1.9300  0.9650 4.918955       3.285925  
1 1 1 -2  -25 14 o 5.3903  2.2686 26.369     401.661   -120.9879  1027.02   52.978     436.421   8.2374  3.5515 5.6982  2.3792 2.539215       4.274755  
1 1 1 -2  -25 15 o 28.301  2.4362 7791.50    1318.58   11219.10   1972.62   5022.97    1772.85   33.950  3.0408 22.438  4.2467 11.51198       5.223097  
1 1 1 -2  -25 16 o 7.0758  2.8284 230.504    584.479   1260.06    1167.14   -114.1079  675.249   12.026  4.1452 6.5971  2.8620 5.428854       5.037216  
1 1 1 -2  -25 17 o 24.078  2.4852 5657.70    1139.04   6530.05    1752.46   5019.61    1498.81   25.753  3.6238 22.525  3.5640 3.227943       5.082683  
1 1 1 -2  -25 18 o 22.453  2.5625 4931.28    1091.25   7658.82    1660.91   2859.57    1447.53   27.989  3.1261 16.898  4.3949 11.09136       5.393293  
1 1 1 -2  -25 19 o 9.1832  3.0748 762.409    641.682   852.880    1331.45   735.037    732.345   11.403  4.3509 9.3315  3.2794 2.071022       5.448390  
1 1 1 -2  -25 20 o 10.783  2.9741 1156.60    639.367   1804.79    1248.91   926.387    744.296   13.724  4.2641 10.042  3.3100 3.681571       5.398046  
1 1 1 -2  -25 21 o 16.505  2.9248 2709.29    898.147   4205.02    1455.17   1788.85    1141.52   20.540  3.8086 13.547  4.0509 6.993232       5.560189  
1 1 1 -2  -25 22 o 17.340  2.8030 2977.48    906.621   3551.94    1468.82   2623.90    1152.33   18.812  4.1542 16.161  3.7627 2.650415       5.604945  
1 1 1 -2  -25 23 o 24.820  2.5155 6009.66    1189.13   7794.63    1809.91   4653.94    1577.35   28.209  3.3902 21.620  3.9222 6.588820       5.184311  
1 1 1 -2  -25 24 o 21.901  2.5209 4692.75    1046.77   6268.56    1567.94   3425.68    1405.98   25.266  3.2916 18.476  4.0522 6.790176       5.220624  
1 1 1 -2  -24 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -24 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -24 3  o 8.8341  2.5015 772.580    446.001   772.580    446.001   0.0000     0.0000    8.8341  2.5015 ?       ?      0.000000       2.501472  
1 1 1 -2  -24 4  f 18.552  3.5365 3435.00    1220.84   3435.00    1220.84   0.0000     0.0000    18.552  3.5365 ?       ?      0.000000       3.536499  
1 1 1 -2  -24 5  o 18.768  2.4260 3457.80    858.730   1523.29    1158.32   5818.47    1279.56   12.767  4.1241 24.391  2.7652 -11.62402      4.965312  
1 1 1 -2  -24 6  o 2.2365  1.0779 -216.6215  138.598   -788.5430  598.515   -184.2146  142.471   4.8595  2.3145 2.3818  1.1330 2.477673       2.576933  
1 1 1 -2  -24 7  o 35.657  2.3814 12331.54   1630.45   17836.51   2346.89   7195.91    2266.80   42.884  2.8499 26.934  4.5178 15.95068       5.341631  
1 1 1 -2  -24 8  o 9.4544  2.5739 890.927    482.470   746.808    658.260   1058.22    709.219   9.1670  3.1143 10.471  3.2064 -1.303767      4.469845  
1 1 1 -2  -24 9  o 4.1686  1.8004 -34.9332   264.828   -507.8616  839.959   17.268     279.061   6.6548  3.0187 4.4887  1.8901 2.166066       3.561599  
1 1 1 -2  -24 10 o 44.646  2.4014 19302.81   2062.89   25272.28   2948.50   13579.00   2887.19   51.071  3.0027 37.278  4.0768 13.79284       5.063315  
1 1 1 -2  -24 11 o 4.2362  1.3785 166.725    129.274   -1406.6460 859.760   203.119    130.761   5.4994  2.6589 4.5687  1.3722 0.9307451      2.992127  
1 1 1 -2  -24 12 o 21.145  2.5616 4380.62    1024.74   7023.19    1582.12   2470.85    1344.98   26.789  3.1163 15.748  4.3016 11.04013       5.311753  
1 1 1 -2  -24 13 o 43.856  2.4015 18627.28   2026.15   25678.15   2907.39   11969.44   2825.19   51.485  2.9363 34.947  4.2750 16.53717       5.186238  
1 1 1 -2  -24 14 o 42.720  2.3934 17677.97   1966.70   23470.54   2827.03   12245.36   2737.78   49.211  2.9888 35.376  4.0821 13.83452       5.059271  
1 1 1 -2  -24 15 o 23.103  2.4441 5211.79    1073.97   8907.72    1574.04   1992.54    1469.03   30.250  2.7235 14.537  4.6394 15.71290       5.379735  
1 1 1 -2  -24 16 o 42.043  2.3288 17120.75   1883.46   19019.91   2670.52   15241.10   2656.77   44.270  3.1440 39.573  3.5128 4.696785       4.714303  
1 1 1 -2  -24 17 o 16.584  1.9893 2694.03    624.442   2216.56    756.621   3713.93    1105.82   14.918  2.7267 19.376  3.0563 -4.458406      4.095885  
1 1 1 -2  -24 18 o 4.9299  2.2370 -280.9854  461.753   279.028    1047.47   -416.0591  514.434   9.1615  3.7414 4.9840  2.2986 4.177496       4.391090  
1 1 1 -2  -24 19 o 18.211  2.8309 3278.72    963.320   5622.59    1532.32   1746.99    1238.72   23.889  3.4188 13.542  4.2526 10.34638       5.456450  
1 1 1 -2  -24 20 o 45.484  2.4381 20033.61   2133.80   28589.55   3063.05   11966.75   2974.22   54.334  2.9300 34.913  4.5169 19.42096       5.383976  
1 1 1 -2  -24 21 o 14.037  3.2650 1979.52    868.331   4799.03    1440.62   370.683    1088.23   22.021  3.5048 9.5200  3.8406 12.50152       5.199416  
1 1 1 -2  -24 22 f 18.412  2.8056 3348.62    966.149   4818.40    1553.68   2421.93    1233.69   22.027  3.7891 15.554  4.0633 6.472841       5.555817  
1 1 1 -2  -24 23 o 16.661  2.8867 2757.90    895.213   3507.01    1473.89   2319.99    1126.89   18.689  4.1877 15.207  3.8377 3.482405       5.680187  
1 1 1 -2  -24 24 o 9.0541  3.1458 705.544    672.770   1641.65    1257.14   329.851    796.411   13.268  4.2973 8.3027  3.3073 4.965032       5.422643  
1 1 1 -2  -24 25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -23 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -23 2  o 8.8495  2.8832 726.845    565.449   726.845    565.449   0.0000     0.0000    8.8495  2.8832 ?       ?      0.000000       2.883213  
1 1 1 -2  -23 3  o 20.034  2.3494 3928.86    891.745   3928.86    891.745   0.0000     0.0000    20.034  2.3494 ?       ?      0.000000       2.349437  
1 1 1 -2  -23 4  o 19.207  2.3513 3615.54    854.011   3240.60    1160.90   4057.76    1260.78   18.016  3.4623 20.232  3.3434 -2.215834      4.813113  
1 1 1 -2  -23 5  o 11.870  2.9129 1414.86    662.653   1613.68    947.186   1224.26    927.394   12.781  3.6541 11.439  3.6897 1.341874       5.192972  
1 1 1 -2  -23 6  o 58.270  3.5529 32908.31   3979.10   32908.31   3979.10   0.0000     0.0000    58.270  3.5529 ?       ?      0.000000       3.552852  
1 1 1 -2  -23 7  o 53.170  2.5163 27359.38   2576.49   38191.34   3667.65   16805.82   3620.21   62.817  3.0323 41.464  4.5981 21.35251       5.507943  
1 1 1 -2  -23 8  o 12.628  2.9501 1602.10    706.418   2529.88    1129.19   1005.51    905.491   15.869  3.7453 10.682  3.6521 5.186971       5.231220  
1 1 1 -2  -23 9  o 10.759  3.0994 1141.38    678.957   2237.35    1275.08   707.652    802.131   15.022  4.2213 9.4486  3.4197 5.573113       5.432618  
1 1 1 -2  -23 10 o 36.683  2.3561 13047.51   1660.32   18272.44   2396.68   8226.11    2302.27   43.406  2.8753 28.878  4.2555 14.52737       5.135869  
1 1 1 -2  -23 11 o 28.534  2.4007 7917.63    1310.66   11658.62   1925.72   4689.25    1788.93   34.626  2.9066 21.643  4.4295 12.98321       5.297970  
1 1 1 -2  -23 12 o 62.511  2.5934 37796.80   3124.03   51871.11   4420.96   23759.54   4415.14   73.226  3.1335 49.382  4.6856 23.84358       5.636841  
1 1 1 -2  -23 13 o 27.383  2.2918 7291.04    1200.82   7681.15    1734.01   6931.55    1664.56   28.014  3.2663 26.587  3.3136 1.427320       4.652804  
1 1 1 -2  -23 14 o 67.472  2.6015 44024.78   3383.55   45004.14   4730.08   42998.52   4842.00   68.174  3.6055 66.624  3.7788 1.550369       5.222906  
1 1 1 -2  -23 15 o 12.556  2.5642 1578.13    600.716   1148.22    829.728   2051.70    870.845   11.006  3.4837 14.293  3.2310 -3.287614      4.751390  
1 1 1 -2  -23 16 o 20.637  2.2620 4161.71    886.742   3827.64    1226.63   4527.42    1283.38   19.635  3.3553 21.418  3.2008 -1.783035      4.637135  
1 1 1 -2  -23 17 o 40.008  2.2618 15504.91   1740.45   15863.56   2420.70   15121.10   2504.16   40.411  3.1260 39.433  3.3191 0.9785957      4.559435  
1 1 1 -2  -23 18 o 13.834  2.5540 1906.95    657.195   2444.98    909.156   1318.14    951.088   15.636  3.1202 11.790  3.7295 3.846254       4.862630  
1 1 1 -2  -23 19 o 53.204  2.4924 27392.74   2553.79   36659.42   3645.15   18459.55   3578.96   61.539  3.0769 43.510  4.3162 18.02952       5.300638  
1 1 1 -2  -23 20 o 42.418  2.3989 17429.55   1957.12   21781.99   2825.52   13415.48   2713.47   47.394  3.1042 37.075  3.8456 10.31870       4.942098  
1 1 1 -2  -23 21 o 66.105  2.6445 42262.79   3369.24   51389.95   4778.43   33238.80   4751.34   72.873  3.4048 58.518  4.2329 14.35483       5.432354  
1 1 1 -2  -23 22 o 27.591  3.7204 7484.13    1931.93   7484.13    1931.93   0.0000     0.0000    27.591  3.7204 ?       ?      0.000000       3.720412  
1 1 1 -2  -23 23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -23 24 o 21.271  2.8594 4447.59    1144.87   4372.21    1635.87   4519.96    1602.82   20.906  4.1977 21.283  4.0475 -0.3763161     5.831205  
1 1 1 -2  -23 25 o 17.152  3.1307 2930.00    998.814   2641.99    1392.80   3234.94    1433.13   16.263  4.3500 17.944  4.2088 -1.680979      6.052771  
1 1 1 -2  -23 26 o 10.770  3.5161 1074.57    840.727   1359.61    1178.78   779.471    1199.42   12.330  4.1677 10.850  4.1321 1.480578       5.868879  
1 1 1 -2  -22 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -22 2  o 24.692  3.2998 5991.94    1534.16   5991.94    1534.16   0.0000     0.0000    24.692  3.2998 ?       ?      0.000000       3.299828  
1 1 1 -2  -22 3  o 13.621  3.3659 1862.80    880.208   1862.80    880.208   0.0000     0.0000    13.621  3.3659 ?       ?      0.000000       3.365885  
1 1 1 -2  -22 4  o 33.701  2.2902 11017.84   1481.72   12038.67   2071.23   9947.78    2120.59   35.175  3.0801 31.906  3.4989 3.269066       4.661494  
1 1 1 -2  -22 5  o 22.230  2.3172 4823.57    980.205   5030.53    1398.92   4623.96    1373.86   22.586  3.3049 21.621  3.4026 0.9648380      4.743420  
1 1 1 -2  -22 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -22 7  o 27.463  2.4443 7340.21    1282.84   11356.80   1916.34   4078.74    1726.84   34.169  2.9324 20.154  4.5455 14.01564       5.409292  
1 1 1 -2  -22 8  o 24.419  2.4735 5816.72    1150.40   7460.82    1750.54   4566.96    1526.23   27.594  3.3538 21.425  3.8293 6.169085       5.090292  
1 1 1 -2  -22 9  o 8.2572  2.8754 584.664    562.260   1690.78    1031.04   116.488    670.780   13.119  3.8312 7.1588  2.9660 5.960445       4.845147  
1 1 1 -2  -22 10 o 12.236  3.0107 1503.32    706.473   3001.31    1190.55   689.161    877.706   17.302  3.6765 9.6267  3.5621 7.675524       5.119102  
1 1 1 -2  -22 11 f 7.1365  2.4947 433.925    423.460   -311.6474  781.730   743.559    503.775   6.7246  2.9918 8.7875  2.7045 -2.062888      4.033015  
1 1 1 -2  -22 12 o 68.851  2.6161 45840.08   3472.16   41942.99   4855.97   49916.85   4966.65   65.795  3.8383 71.809  3.5928 -6.014442      5.257493  
1 1 1 -2  -22 13 f 61.036  2.5015 36032.61   2942.39   35702.86   4113.08   36378.25   4210.99   60.705  3.5236 61.275  3.5740 -0.5704803     5.018926  
1 1 1 -2  -22 14 o 38.655  2.2424 14476.58   1666.81   14019.91   2321.68   14962.32   2394.46   37.970  3.1958 39.235  3.1876 -1.264816      4.513725  
1 1 1 -2  -22 15 o 31.060  2.2046 9362.46    1313.83   9021.12    1826.88   9728.12    1890.85   30.402  3.1575 31.585  3.1415 -1.182827      4.454095  
1 1 1 -2  -22 16 o 6.9705  2.5151 388.062    433.470   155.110    593.697   654.017    634.359   6.8882  2.8153 8.7496  3.0538 -1.861402      4.153490  
1 1 1 -2  -22 17 o 29.309  1.7077 8323.04    962.435   8047.09    1136.31   9023.51    1810.39   28.795  2.0569 30.409  3.1273 -1.614271      3.743114  
1 1 1 -2  -22 18 o 16.759  1.9853 2750.03    630.060   2708.41    769.521   2834.68    1097.43   16.565  2.4818 16.822  3.4924 -0.2574520     4.284444  
1 1 1 -2  -22 19 o 46.304  1.9471 20739.66   1737.26   20829.51   2143.66   20567.72   2965.35   46.383  2.4013 46.030  3.3590 0.3530731      4.129038  
1 1 1 -2  -22 20 o 56.152  3.0549 30535.86   3300.29   30535.86   3300.29   0.0000     0.0000    56.152  3.0549 ?       ?      0.000000       3.054910  
1 1 1 -2  -22 21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -22 22 o 35.621  2.4646 12310.76   1684.95   14611.25   2383.24   10011.66   2382.52   38.767  3.2121 31.958  3.9440 6.809050       5.086551  
1 1 1 -2  -22 23 o 25.921  2.6071 6553.75    1287.42   8329.52    1804.24   4711.74    1837.58   29.189  3.2560 21.685  4.5340 7.504154       5.582006  
1 1 1 -2  -22 24 o 28.510  2.5358 7910.79    1381.64   8919.92    1933.51   6857.85    1975.02   30.206  3.3720 26.351  4.0072 3.855335       5.237147  
1 1 1 -2  -22 25 o 37.045  1.9499 13288.16   1390.09   14020.49   1963.81   12552.71   1967.97   38.010  2.6927 35.942  2.8588 2.067955       3.927276  
1 1 1 -2  -22 26 o 10.591  3.5190 1022.33    840.756   728.795    1177.78   1327.33    1200.57   10.662  4.0862 12.283  4.2052 -1.621525      5.863501  
1 1 1 -2  -22 27 o 9.4414  3.5362 634.733    870.084   782.212    1335.66   526.012    1146.79   11.253  4.3415 10.081  3.9837 1.172563       5.892266  
1 1 1 -2  -21 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -21 2  o 5.0462  2.1078 40.685     342.736   40.685     342.736   0.0000     0.0000    5.0462  2.1078 ?       ?      0.000000       2.107775  
1 1 1 -2  -21 3  o 35.741  2.2772 12384.90   1563.60   11271.17   2177.35   13570.83   2246.81   34.000  3.3600 37.357  3.1435 -3.357296      4.601158  
1 1 1 -2  -21 4  o 19.229  2.2996 3621.38    837.050   4370.60    1165.66   2823.72    1202.74   21.071  2.9448 16.768  3.8021 4.303389       4.809160  
1 1 1 -2  -21 5  o 66.304  2.6179 42516.28   3345.61   43790.64   4682.08   41186.78   4782.32   67.245  3.6187 65.198  3.8148 2.047050       5.258097  
1 1 1 -2  -21 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -21 7  o 46.854  2.3986 21253.74   2163.21   28608.90   3063.81   13942.33   3054.68   54.353  2.9297 37.759  4.2636 16.59393       5.173097  
1 1 1 -2  -21 8  o 36.401  2.3398 12847.30   1636.08   18231.18   2341.50   7711.16    2286.99   43.361  2.8114 27.923  4.3855 15.43813       5.209243  
1 1 1 -2  -21 9  o 19.658  2.3928 3786.55    889.694   4515.08    1293.90   3133.18    1225.33   21.383  3.2342 17.683  3.7069 3.700888       4.919454  
1 1 1 -2  -21 10 f 36.101  2.2247 12632.16   1543.49   11889.14   2160.58   13406.58   2205.77   34.940  3.2389 37.132  3.1044 -2.192295      4.486362  
1 1 1 -2  -21 11 o 32.810  2.1982 10441.55   1384.83   9106.02    1926.38   11869.85   1992.17   30.529  3.3208 34.934  2.9814 -4.405052      4.462799  
1 1 1 -2  -21 12 o 21.459  2.2261 4494.27    909.130   4237.93    1263.47   4769.49    1309.16   20.698  3.2694 21.999  3.1732 -1.301090      4.556064  
1 1 1 -2  -21 13 f 58.308  2.4616 32887.12   2765.62   30686.90   3869.81   35184.01   3953.91   56.260  3.5803 60.267  3.4111 -4.006924      4.945123  
1 1 1 -2  -21 14 o 14.452  2.4660 2073.48    663.586   1859.70    918.974   2306.38    959.223   13.619  3.4812 15.158  3.3647 -1.538345      4.841451  
1 1 1 -2  -21 15 o 29.565  2.2056 8487.41    1250.28   7416.42    1737.79   9636.69    1800.18   27.512  3.3390 31.448  3.0004 -3.936108      4.489009  
1 1 1 -2  -21 16 o 34.098  2.2224 11274.71   1455.51   10619.94   2027.68   11970.72   2090.57   33.007  3.2220 35.071  3.1191 -2.064438      4.484458  
1 1 1 -2  -21 17 o 27.114  2.2173 7146.10    1150.91   7103.43    1600.23   7191.81    1656.47   26.941  3.1341 27.099  3.2286 -0.1582890     4.499575  
1 1 1 -2  -21 18 o 7.0710  2.8163 239.559    577.426   239.559    577.426   0.0000     0.0000    7.0710  2.8163 ?       ?      0.000000       2.816315  
1 1 1 -2  -21 19 o 39.126  3.2628 14884.68   2442.97   0.0000     0.0000    14884.68   2442.97   ?       ?      39.126  3.2628 0.000000       3.262806  
1 1 1 -2  -21 20 o 63.150  2.2928 38558.29   2791.62   35452.46   4291.52   40836.53   3675.56   60.481  3.6918 64.965  2.9372 -4.484695      4.717711  
1 1 1 -2  -21 21 o 19.240  2.9010 3654.87    1044.44   5365.08    1450.54   1813.65    1505.08   23.339  3.3110 14.128  4.7086 9.210732       5.756239  
1 1 1 -2  -21 22 o 13.912  3.4775 1942.53    931.683   3053.37    1324.81   855.556    1310.50   17.434  4.0173 11.350  4.3200 6.084519       5.899274  
1 1 1 -2  -21 23 o 73.665  2.6315 52466.26   3737.60   54592.41   5502.55   50645.00   5092.75   75.095  3.8067 72.329  3.6578 2.765427       5.279225  
1 1 1 -2  -21 24 o 17.358  3.1629 3000.56    1021.22   3524.20    1440.98   2472.17    1447.49   18.741  4.0961 15.817  4.5157 2.923519       6.096690  
1 1 1 -2  -21 25 o 18.607  3.0287 3429.63    1050.93   3555.01    1476.86   3301.01    1495.81   18.819  4.1731 18.127  4.3321 0.6919289      6.015140  
1 1 1 -2  -21 26 o 8.8151  3.3660 507.950    797.208   1414.27    1124.27   -408.6118  1130.60   12.387  4.0673 8.1570  3.6153 4.229520       5.441843  
1 1 1 -2  -21 27 o 14.378  3.4279 2076.75    938.330   1550.05    1315.28   2622.64    1339.04   13.113  4.4023 16.186  4.2355 -3.073192      6.108957  
1 1 1 -2  -21 28 o 23.310  2.7142 5317.70    1199.01   5600.28    1672.73   5019.08    1719.54   23.792  3.7658 22.446  4.1185 1.345650       5.580631  
1 1 1 -2  -20 1  o 11.839  2.4037 1402.82    530.810   1402.82    530.810   0.0000     0.0000    11.839  2.4037 ?       ?      0.000000       2.403744  
1 1 1 -2  -20 2  o 15.724  2.2921 2437.89    675.594   2437.89    675.594   0.0000     0.0000    15.724  2.2921 ?       ?      0.000000       2.292133  
1 1 1 -2  -20 3  o 19.003  2.2817 3537.16    820.625   4257.68    1140.39   2763.37    1181.79   20.795  2.9199 16.587  3.7745 4.208246       4.772054  
1 1 1 -2  -20 4  o 27.386  2.2160 7289.62    1162.02   7488.76    1620.27   7078.73    1667.43   27.677  3.0836 26.876  3.2804 0.8012257      4.502210  
1 1 1 -2  -20 5  o 34.642  2.2400 11636.63   1490.60   12182.03   2079.21   11059.91   2138.06   35.386  3.0730 33.679  3.3308 1.706509       4.531836  
1 1 1 -2  -20 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -20 7  o 85.035  2.9434 69906.37   4826.38   92479.26   6779.41   46708.56   6872.61   97.798  3.5956 69.358  5.1681 28.43986       6.295825  
1 1 1 -2  -20 8  o 14.849  2.3257 2180.45    645.050   1972.72    901.597   2398.29    923.267   14.013  3.3725 15.475  3.1952 -1.461587      4.645767  
1 1 1 -2  -20 9  o 29.127  2.1781 8238.02    1216.31   7156.13    1694.21   9388.72    1747.26   27.021  3.3161 31.042  2.9500 -4.021446      4.438395  
1 1 1 -2  -20 10 o 31.343  2.1950 9532.39    1320.24   8896.66    1838.96   10208.60   1896.59   30.184  3.2036 32.370  3.0707 -2.185320      4.437553  
1 1 1 -2  -20 11 o 23.651  2.2047 5448.39    995.399   5566.21    1386.63   5323.11    1429.78   23.810  3.0882 23.251  3.2748 0.5593567      4.501271  
1 1 1 -2  -20 12 o 51.605  2.3767 25769.07   2362.21   24972.56   3304.00   26601.95   3378.58   50.742  3.3911 52.380  3.3576 -1.638538      4.772155  
1 1 1 -2  -20 13 o 59.006  2.2385 33668.10   2546.26   30900.85   3274.29   37902.00   4050.08   56.490  3.0123 62.561  3.3646 -6.071415      4.515982  
1 1 1 -2  -20 14 o 28.346  2.2077 7805.72    1199.00   5831.73    1666.95   9921.75    1725.88   24.304  3.6655 31.930  2.8281 -7.626358      4.629670  
1 1 1 -2  -20 15 o 58.468  2.4660 33068.15   2778.22   29671.76   3890.53   36602.30   3968.64   55.312  3.6628 61.476  3.3555 -6.164108      4.967404  
1 1 1 -2  -20 16 o 21.328  3.2189 4491.48    1284.61   4491.48    1284.61   0.0000     0.0000    21.328  3.2189 ?       ?      0.000000       3.218880  
1 1 1 -2  -20 17 o 36.335  3.2321 12849.25   2244.37   0.0000     0.0000    12849.25   2244.37   ?       ?      36.335  3.2321 0.000000       3.232123  
1 1 1 -2  -20 18 o 72.123  2.6744 50297.49   3718.64   44555.61   5216.60   56229.72   5302.36   67.810  4.0013 76.225  3.6123 -8.414314      5.390598  
1 1 1 -2  -20 19 o 43.224  2.3020 18091.95   1914.71   14429.03   2679.75   21912.35   2736.75   38.484  3.6493 47.543  2.9960 -9.059200      4.721572  
1 1 1 -2  -20 20 o 35.711  2.2577 12363.50   1549.05   10328.75   2167.83   14486.36   2214.27   32.517  3.5075 38.617  2.9924 -6.099987      4.610561  
1 1 1 -2  -20 21 o 69.539  2.5278 46754.82   3389.03   54062.08   4596.56   38051.14   5016.57   74.757  3.1912 62.636  4.1710 12.12101       5.251719  
1 1 1 -2  -20 22 o 44.381  2.4426 19076.53   2085.43   20072.62   2935.78   18061.95   2962.90   45.469  3.3672 43.100  3.5923 2.368721       4.923694  
1 1 1 -2  -20 23 o 16.133  3.2907 2605.17    990.450   2587.98    1413.70   2621.75    1388.07   16.120  4.4130 16.203  4.3464 -0.8338356E-01 6.193969  
1 1 1 -2  -20 24 o 22.072  2.6680 4772.90    1114.19   4060.32    1512.16   5619.24    1647.99   20.149  4.0270 23.842  3.6989 -3.693396      5.467963  
1 1 1 -2  -20 25 o 8.9228  3.3774 542.591    798.325   382.852    1134.55   699.242    1123.53   9.7124  3.9203 10.423  3.9920 -0.7109175     5.595095  
1 1 1 -2  -20 26 o 23.592  2.4001 5429.99    1078.30   5210.69    1522.48   5650.72    1527.42   22.961  3.5476 23.953  3.3972 -0.9912243     4.911878  
1 1 1 -2  -20 27 o 11.862  3.5560 1370.25    878.801   1263.97    1234.71   1479.36    1251.08   12.183  4.2598 12.803  4.2934 -0.6203184     6.048135  
1 1 1 -2  -20 28 o 15.050  3.4507 2275.08    981.480   2670.42    1398.04   1890.86    1378.22   16.346  4.3518 14.140  4.4916 2.206725       6.254004  
1 1 1 -2  -20 29 o 27.709  3.7620 7549.88    1961.17   0.0000     0.0000    7549.88    1961.17   ?       ?      27.709  3.7620 0.000000       3.762038  
1 1 1 -2  -19 1  o 50.945  2.4111 25117.29   2365.47   25117.29   2365.47   0.0000     0.0000    50.945  2.4111 ?       ?      0.000000       2.411132  
1 1 1 -2  -19 2  o 28.010  2.2164 7623.23    1189.16   6507.99    1653.05   8819.33    1711.93   25.737  3.4096 30.074  2.9871 -4.336832      4.533011  
1 1 1 -2  -19 3  o 60.059  2.5292 34891.84   2927.00   34209.98   4079.68   35615.15   4201.84   59.415  3.5720 60.625  3.6052 -1.210300      5.075085  
1 1 1 -2  -19 4  o 41.947  2.3011 17041.35   1856.96   20394.81   2591.89   13504.62   2661.77   45.864  2.9418 37.208  3.7556 8.655285       4.770619  
1 1 1 -2  -19 5  o 32.760  2.2266 10410.85   1400.30   11378.73   1950.60   9381.64    2011.44   34.198  2.9833 30.982  3.4185 3.215797       4.537251  
1 1 1 -2  -19 6  o 47.309  2.3396 21664.29   2130.93   18831.85   2996.99   24560.40   3030.48   44.018  3.5557 50.336  3.1330 -6.317547      4.739098  
1 1 1 -2  -19 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -19 8  o 95.089  3.0832 87400.83   5654.40   84401.10   7944.04   90481.16   8050.07   93.388  4.4173 96.704  4.3214 -3.316818      6.179542  
1 1 1 -2  -19 9  o 15.093  2.3776 2253.20    670.103   2054.92    929.520   2467.76    966.924   14.302  3.4130 15.692  3.2957 -1.390521      4.744486  
1 1 1 -2  -19 10 o 25.857  2.2231 6503.47    1099.33   7312.58    1514.93   5603.48    1597.75   27.365  2.9113 23.825  3.5835 3.540249       4.617009  
1 1 1 -2  -19 11 o 19.633  2.2704 3771.58    844.987   3660.88    1173.36   3890.83    1217.87   19.202  3.2819 19.808  3.2997 -0.6057453     4.653893  
1 1 1 -2  -19 12 o 27.466  2.2081 7331.23    1161.37   5839.92    1614.36   8930.96    1672.01   24.339  3.5381 30.274  2.8950 -5.935516      4.571598  
1 1 1 -2  -19 13 o 55.255  2.4218 29537.87   2578.01   24979.70   3609.15   34286.31   3683.70   50.727  3.7098 59.501  3.2177 -8.774742      4.910849  
1 1 1 -2  -19 14 f 61.922  2.9648 37109.46   3535.16   37109.46   3535.16   0.0000     0.0000    61.922  2.9648 ?       ?      0.000000       2.964814  
1 1 1 -2  -19 15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -19 16 o 9.6387  2.7050 921.383    523.945   1029.94    689.208   772.747    806.475   10.328  3.1604 9.6719  3.4375 0.6562557      4.669535  
1 1 1 -2  -19 17 o 68.360  2.4682 45181.89   3253.08   40736.21   4308.57   51076.49   4961.25   64.860  3.4522 72.643  3.5472 -7.783081      4.949756  
1 1 1 -2  -19 18 o 33.233  2.2505 10713.46   1435.84   8682.53    2009.34   12832.59   2052.51   29.774  3.5654 36.335  2.9504 -6.561705      4.627779  
1 1 1 -2  -19 19 o 35.913  2.2581 12503.16   1558.21   10655.92   2181.90   14425.91   2226.04   33.038  3.4716 38.534  3.0153 -5.496380      4.598218  
1 1 1 -2  -19 20 o 36.098  2.2622 12631.57   1569.07   10099.58   2197.27   15266.25   2241.39   32.140  3.6020 39.652  2.9481 -7.512672      4.654595  
1 1 1 -2  -19 21 o 25.235  1.8971 6183.83    917.773   5284.82    1111.48   8110.29    1627.05   23.259  2.5144 28.829  2.9646 -5.570219      3.887256  
1 1 1 -2  -19 22 o 69.220  2.6863 46335.71   3584.15   44097.84   5045.00   48616.25   5092.86   67.467  3.8885 70.858  3.7349 -3.391357      5.391686  
1 1 1 -2  -19 23 f 26.001  2.6234 6594.47    1299.31   5294.28    1852.18   7854.24    1823.17   23.041  4.3211 28.317  3.4020 -5.275328      5.499586  
1 1 1 -2  -19 24 o 29.714  2.2629 8574.98    1288.79   9364.95    2043.57   8053.31    1660.67   30.948  3.4795 28.719  3.0403 2.228622       4.620670  
1 1 1 -2  -19 25 o 14.339  3.4833 2065.27    954.933   2773.66    1364.93   1386.10    1336.48   16.631  4.2381 12.721  4.4330 3.909904       6.132931  
1 1 1 -2  -19 26 o 27.810  2.5637 7531.53    1361.39   7104.65    1909.93   7972.43    1941.05   26.861  3.7868 28.507  3.6063 -1.646132      5.229296  
1 1 1 -2  -19 27 o 12.710  3.7604 1580.49    987.814   2670.17    1400.50   501.708    1393.49   16.347  4.3573 10.828  4.3538 5.519127       6.159682  
1 1 1 -2  -19 28 o 10.606  4.0585 727.282    1160.65   727.282    1160.65   0.0000     0.0000    10.606  4.0585 ?       ?      0.000000       4.058546  
1 1 1 -2  -19 29 o 21.950  2.8087 4728.33    1163.35   5486.11    1621.51   3924.53    1670.02   23.554  3.6855 19.768  4.4786 3.785866       5.800033  
1 1 1 -2  -19 30 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -18 1  o 25.841  2.1981 6494.32    1086.53   6494.32    1086.53   0.0000     0.0000    25.841  2.1981 ?       ?      0.000000       2.198094  
1 1 1 -2  -18 2  o 78.806  2.8335 60045.06   4305.32   60901.55   6009.00   59141.62   6171.52   79.320  3.9351 78.154  4.1033 1.166000       5.685247  
1 1 1 -2  -18 3  o 35.222  2.2438 12028.11   1518.36   13727.42   2113.46   10215.47   2182.79   37.590  2.9346 32.331  3.5545 5.259129       4.609333  
1 1 1 -2  -18 4  f 50.539  3.3203 24770.14   3222.75   24770.14   3222.75   0.0000     0.0000    50.539  3.3203 ?       ?      0.000000       3.320322  
1 1 1 -2  -18 5  o 22.170  2.2115 4793.41    934.231   4762.24    1319.05   4824.78    1323.37   21.978  3.2018 22.126  3.1890 -0.1484909     4.518992  
1 1 1 -2  -18 6  o 63.988  2.5465 39598.45   3140.55   35680.91   4393.48   43691.71   4490.93   60.671  3.7683 67.177  3.4735 -6.505760      5.124951  
1 1 1 -2  -18 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -18 8  o 79.329  2.7957 60841.16   4276.24   56496.29   6001.98   65320.48   6094.12   76.382  4.0837 82.158  3.8516 -5.775787      5.613535  
1 1 1 -2  -18 9  o 85.170  2.8992 70126.22   4761.68   64932.75   6684.58   75476.27   6784.59   81.894  4.2411 88.321  3.9880 -6.427124      5.821571  
1 1 1 -2  -18 10 o 100.403 3.1834 97437.98   6164.80   92985.87   8671.58   101987.40  8765.86   98.024  4.5935 102.676 4.4312 -4.652115      6.382459  
1 1 1 -2  -18 11 o 38.232  2.2449 14162.80   1650.21   13403.44   2303.82   14962.95   2364.88   37.115  3.2468 39.239  3.1471 -2.123569      4.521760  
1 1 1 -2  -18 12 o 27.272  3.1207 7275.83    1614.03   7275.83    1614.03   0.0000     0.0000    27.272  3.1207 ?       ?      0.000000       3.120668  
1 1 1 -2  -18 13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -18 14 o 27.664  2.1960 7436.36    1163.58   7502.26    1642.06   7369.90    1649.06   27.698  3.1242 27.444  3.1695 0.2537231      4.450480  
1 1 1 -2  -18 15 o 45.185  2.3219 19766.55   2019.35   18714.40   2829.99   20857.96   2882.31   43.895  3.3640 46.364  3.2395 -2.468616      4.670210  
1 1 1 -2  -18 16 f 55.252  2.4364 29535.66   2593.37   29579.36   3639.07   29490.58   3696.78   55.241  3.4280 55.154  3.4886 0.8707809E-01  4.890984  
1 1 1 -2  -18 17 o 8.6503  2.8706 682.842    559.529   788.945    765.175   560.904    820.284   9.6097  3.3539 9.0548  3.4244 0.5549288      4.793256  
1 1 1 -2  -18 18 o 39.886  1.9204 15397.49   1474.93   13969.13   1799.65   18319.74   2574.11   37.955  2.4686 43.448  3.0880 -5.492668      3.953423  
1 1 1 -2  -18 19 o 26.551  2.2905 6857.79    1163.01   8045.97    1622.35   5601.66    1668.09   28.713  2.9685 23.796  3.7541 4.916698       4.785913  
1 1 1 -2  -18 20 o 78.663  2.7920 59825.79   4234.73   54522.79   5952.95   65258.50   6025.32   75.030  4.1242 82.121  3.8096 -7.090706      5.614494  
1 1 1 -2  -18 21 o 53.120  2.1566 27291.84   2207.79   24638.83   2797.66   31671.66   3594.62   50.431  2.8846 57.178  3.2690 -6.746342      4.359676  
1 1 1 -2  -18 22 o 67.235  2.3971 43705.89   3107.56   40801.67   4724.71   45920.14   4125.48   64.893  3.7865 68.891  3.1089 -3.997124      4.899250  
1 1 1 -2  -18 23 o 46.143  2.1911 20605.92   1946.94   21098.46   2511.15   19863.65   3082.69   46.660  2.7996 45.216  3.5590 1.444443       4.528151  
1 1 1 -2  -18 24 o 25.140  2.6688 6171.42    1275.92   5920.90    1821.18   6412.93    1788.11   24.446  3.9955 25.500  3.7423 -1.054184      5.474379  
1 1 1 -2  -18 25 o 27.392  2.4127 7301.21    1263.25   8849.69    1693.02   5356.29    1897.41   30.130  2.9473 23.169  4.4015 6.960928       5.297120  
1 1 1 -2  -18 26 o 8.6194  3.3641 425.284    809.108   -576.8374  1170.00   1343.80    1120.13   8.0519  3.6156 12.171  4.0622 -4.119043      5.438206  
1 1 1 -2  -18 27 o 51.768  2.4957 25937.78   2487.73   24599.98   3483.43   27330.33   3553.99   50.345  3.6067 53.087  3.4858 -2.742065      5.015906  
1 1 1 -2  -18 28 o 24.122  2.3821 5673.60    1095.26   5838.49    1547.02   5507.90    1550.85   24.357  3.3798 23.627  3.5049 0.7300873      4.869008  
1 1 1 -2  -18 29 o 21.478  2.8238 4531.20    1142.92   4819.60    1597.74   4228.97    1635.60   22.014  3.9010 20.547  4.2617 1.466358       5.777545  
1 1 1 -2  -18 30 o 22.617  2.7607 5012.90    1180.85   5765.43    1642.19   4207.20    1699.23   24.167  3.6308 20.480  4.4257 3.687271       5.724438  
1 1 1 -2  -17 1  o 71.542  3.7949 49561.29   5224.38   49561.29   5224.38   0.0000     0.0000    71.542  3.7949 ?       ?      0.000000       3.794894  
1 1 1 -2  -17 2  o 209.542 5.5753 424278.00  22541.44  401187.41  31770.35  447685.31  31987.58  203.672 8.0933 215.183 7.7099 -11.51111      11.17782  
1 1 1 -2  -17 3  o 94.941  3.0969 87130.48   5670.63   88036.41   7949.87   86192.09   8090.98   95.386  4.3269 94.374  4.4519 1.012329       6.208187  
1 1 1 -2  -17 4  o 73.879  2.7170 52775.69   3869.92   52697.21   5409.78   52857.94   5538.28   73.776  3.8098 73.884  3.8952 -0.1082687     5.448623  
1 1 1 -2  -17 5  o 58.565  2.4752 33178.34   2793.15   33104.25   3909.14   33255.61   3992.40   58.449  3.4789 58.579  3.5457 -0.1299362     4.967405  
1 1 1 -2  -17 6  o 82.895  2.8640 66431.63   4577.98   65823.91   6431.14   67055.92   6518.23   82.465  4.0506 83.234  4.0674 -0.7691879     5.740305  
1 1 1 -2  -17 7  o 122.360 5.1692 144827.50  12187.38  0.0000     0.0000    144827.50  12187.38  ?       ?      122.360 5.1692 0.000000       5.169182  
1 1 1 -2  -17 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -17 9  o 157.384 4.3862 239364.00  13318.51  238873.91  18780.26  239860.00  18890.65  157.162 6.1998 157.485 6.2235 -0.3236389     8.784603  
1 1 1 -2  -17 10 o 58.691  3.5234 33380.93   3975.21   33380.93   3975.21   0.0000     0.0000    58.691  3.5234 ?       ?      0.000000       3.523438  
1 1 1 -2  -17 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -17 12 o 30.505  3.2295 9086.32    1873.68   0.0000     0.0000    9086.32    1873.68   ?       ?      30.505  3.2295 0.000000       3.229461  
1 1 1 -2  -17 13 o 144.722 4.1080 202403.50  11469.71  207528.80  16175.68  197220.80  16265.93  146.490 5.7288 142.792 5.9113 3.697556       8.231819  
1 1 1 -2  -17 14 o 57.003  3.4651 31491.50   3796.49   31491.50   3796.49   0.0000     0.0000    57.003  3.4651 ?       ?      0.000000       3.465074  
1 1 1 -2  -17 15 o 90.784  3.0059 79669.97   5262.81   80422.76   7405.16   78901.70   7480.90   91.164  4.2175 90.292  4.3025 0.8720932      6.024894  
1 1 1 -2  -17 16 o 58.503  2.4850 33108.74   2801.21   32744.38   3932.15   33484.19   3991.53   58.126  3.5194 58.781  3.5325 -0.6545677     4.986432  
1 1 1 -2  -17 17 o 97.708  3.1399 92280.48   5917.11   95200.81   8331.59   89308.45   8405.00   99.198  4.3597 96.064  4.5434 3.133537       6.296784  
1 1 1 -2  -17 18 o 12.414  2.8263 1547.73    662.326   1667.34    883.796   1394.50    1000.33   12.922  3.4690 12.117  3.8238 0.8051357      5.162890  
1 1 1 -2  -17 19 o 82.861  2.7793 66371.85   4441.23   64546.69   6433.71   68033.30   6138.39   81.657  4.0929 83.852  3.8005 -2.195580      5.585265  
1 1 1 -2  -17 20 o 52.618  2.1026 26777.35   2132.29   25412.25   3409.51   27654.23   2732.63   51.183  3.4699 53.450  2.6556 -2.266705      4.369474  
1 1 1 -2  -17 21 o 52.333  2.4144 26501.66   2433.60   27661.65   3412.33   25300.95   3471.71   53.420  3.3241 51.065  3.5423 2.354195       4.857768  
1 1 1 -2  -17 22 o 39.931  2.3020 15447.62   1767.64   16277.08   2474.72   14583.63   2525.70   40.936  3.1547 38.713  3.4132 2.223213       4.647820  
1 1 1 -2  -17 23 o 18.973  2.8422 3553.20    1009.40   4872.72    1597.79   2676.78    1302.17   22.141  3.8780 16.334  4.1271 5.806444       5.663161  
1 1 1 -2  -17 24 o 54.480  2.0972 28701.84   2202.42   30666.96   3140.47   26799.94   3089.53   56.281  2.8991 52.594  3.0549 3.686840       4.211607  
1 1 1 -2  -17 25 o 22.797  2.7960 5093.71    1205.21   5616.74    1724.37   4594.21    1685.16   23.811  3.8837 21.440  4.2202 2.370731       5.735306  
1 1 1 -2  -17 26 o 38.681  2.4533 14505.74   1823.21   14553.63   2564.48   14456.79   2592.56   38.667  3.4711 38.533  3.5229 0.1346092      4.945617  
1 1 1 -2  -17 27 o 61.668  2.4131 36777.91   2868.28   35366.61   3769.78   38718.14   4420.11   60.433  3.2420 63.218  3.6358 -2.785133      4.871264  
1 1 1 -2  -17 28 o 42.067  3.5221 17207.64   2835.15   0.0000     0.0000    17207.64   2835.15   ?       ?      42.067  3.5221 0.000000       3.522113  
1 1 1 -2  -17 29 o 12.824  3.5434 1635.64    906.711   1647.36    1269.02   1623.41    1295.97   13.303  4.3182 13.280  4.3672 0.2282238E-01  6.141654  
1 1 1 -2  -17 30 o 28.863  2.1017 8086.93    1163.49   6557.67    1618.66   9721.69    1673.56   25.848  3.3191 31.609  2.7695 -5.760832      4.322845  
1 1 1 -2  -17 31 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -16 1  o 122.232 3.6608 144398.09  8631.84   145808.91  12104.07  142938.20  12313.15  122.777 5.1161 121.554 5.2577 1.222809       7.336096  
1 1 1 -2  -16 2  o 125.540 3.7193 152315.59  9007.22   157203.59  12648.67  147286.70  12829.51  127.490 5.1479 123.386 5.3972 4.104149       7.458580  
1 1 1 -2  -16 3  o 49.791  2.3750 23993.40   2277.18   27729.42   3176.55   20043.64   3266.15   53.499  3.0876 45.405  3.7584 8.094135       4.864077  
1 1 1 -2  -16 4  o 87.323  2.9527 73713.84   4972.15   76552.48   6977.76   70785.73   7086.87   88.946  4.0730 85.511  4.3053 3.434433       5.926620  
1 1 1 -2  -16 5  o 62.561  2.5282 37854.61   3048.19   35017.63   4269.87   40803.03   4352.92   60.107  3.6963 64.911  3.4852 -4.804604      5.080265  
1 1 1 -2  -16 6  o 108.172 3.3421 113095.90  6973.31   110697.70  9810.97   115544.40  9913.33   106.965 4.7614 109.288 4.7080 -2.323380      6.695976  
1 1 1 -2  -16 7  o 59.478  2.4920 34219.54   2856.05   33245.56   4016.28   35215.93   4062.24   58.568  3.5678 60.289  3.5041 -1.720600      5.000761  
1 1 1 -2  -16 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -16 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -16 10 o 121.980 5.1520 143929.20  12109.16  0.0000     0.0000    143929.20  12109.16  ?       ?      121.980 5.1520 0.000000       5.151999  
1 1 1 -2  -16 11 o 105.471 3.2886 107520.50  6690.30   114763.30  9418.17   100142.80  9505.45   108.926 4.4868 101.722 4.8527 7.204147       6.609049  
1 1 1 -2  -16 12 o 37.496  2.2653 13625.31   1632.67   14525.80   2296.20   12704.55   2321.90   38.661  3.1014 36.116  3.3678 2.545372       4.578314  
1 1 1 -2  -16 13 o 125.995 3.7070 153420.50  9010.27   159553.91  12698.15  147200.80  12787.21  128.442 5.1295 123.351 5.3808 5.091293       7.434074  
1 1 1 -2  -16 14 o 84.718  2.8630 69382.45   4677.36   86003.37   6738.96   53932.62   6497.22   94.302  3.7076 74.598  4.5313 19.70452       5.854815  
1 1 1 -2  -16 15 o 133.627 4.0041 172574.70  10321.48  154714.91  15278.78  187567.09  13998.63  126.425 6.2775 139.275 5.2137 -12.85084      8.160285  
1 1 1 -2  -16 16 o 104.378 3.2680 105303.20  6579.39   107103.10  9264.92   103472.20  9344.91   105.218 4.5704 103.411 4.6915 1.807739       6.549744  
1 1 1 -2  -16 17 o 24.084  2.4002 5656.46    1101.53   6681.55    1547.94   4604.83    1567.84   26.118  3.1312 21.503  3.9198 4.614872       5.016942  
1 1 1 -2  -16 18 f 50.223  2.0734 24397.39   2006.67   25321.76   2534.19   22843.53   3285.67   51.144  2.5740 48.510  3.5314 2.634056       4.369917  
1 1 1 -2  -16 19 o 83.900  2.8924 68051.63   4679.52   71609.15   6581.73   64414.93   6654.55   86.024  3.9725 81.566  4.2391 4.458710       5.809533  
1 1 1 -2  -16 20 f 133.610 3.9660 172528.09  10222.12  136347.09  15109.73  203063.30  13880.85  118.645 6.6207 144.931 4.9667 -26.28635      8.276590  
1 1 1 -2  -16 21 o 91.949  3.0332 81726.45   5378.73   77520.46   7566.08   86023.94   7647.93   89.492  4.3912 94.293  4.2105 -4.800133      6.083660  
1 1 1 -2  -16 22 o 88.576  2.8811 75838.98   4921.87   73445.77   6945.96   78252.46   6975.29   87.115  4.1405 89.932  4.0264 -2.816879      5.775465  
1 1 1 -2  -16 23 o 24.187  2.3305 5701.50    1075.14   5045.36    1497.48   6399.53    1544.55   22.586  3.5502 25.544  3.2011 -2.958612      4.780241  
1 1 1 -2  -16 24 o 35.881  2.4550 12489.98   1690.91   10853.17   2411.22   14073.80   2371.87   33.308  3.8174 38.038  3.2602 -4.730137      5.020154  
1 1 1 -2  -16 25 o 31.289  2.2782 9503.53    1367.18   10574.93   1793.62   8017.77    2112.17   32.971  2.8447 28.547  3.9359 4.424109       4.856318  
1 1 1 -2  -16 26 o 34.711  2.4875 11693.59   1656.38   11261.74   2344.99   12123.59   2339.96   33.957  3.6322 35.262  3.4815 -1.304932      5.031271  
1 1 1 -2  -16 27 o 41.170  2.4567 16424.84   1944.38   17262.05   2734.57   15568.75   2765.23   42.145  3.3883 39.990  3.6197 2.154762       4.958103  
1 1 1 -2  -16 28 o 64.076  2.6281 39711.48   3245.17   37993.31   4545.80   41497.13   4634.21   62.613  3.7769 65.452  3.6811 -2.838997      5.274055  
1 1 1 -2  -16 29 o 37.005  2.1716 13268.10   1545.08   12258.94   1954.11   14951.30   2523.70   35.515  2.8736 39.205  3.3657 -3.690529      4.425612  
1 1 1 -2  -16 30 o 16.924  3.2022 2857.44    1008.28   2293.18    1402.87   3460.36    1450.14   15.283  4.4707 18.565  4.1492 -3.282251      6.099449  
1 1 1 -2  -16 31 o 35.233  3.5958 12111.82   2412.46   0.0000     0.0000    12111.82   2412.46   ?       ?      35.233  3.5958 0.000000       3.595833  
1 1 1 -2  -15 1  o 96.710  3.1526 90407.77   5880.13   94748.85   8212.06   85840.27   8423.50   98.964  4.3071 94.171  4.6461 4.792641       6.335417  
1 1 1 -2  -15 2  o 46.422  2.3379 20861.76   2089.22   25844.12   2911.66   15574.21   2999.51   51.652  2.9310 39.967  3.9372 11.68407       4.908361  
1 1 1 -2  -15 3  o 80.755  2.8426 63048.04   4426.21   68486.03   6202.31   57404.39   6318.51   84.130  3.8275 76.985  4.2666 7.145134       5.731770  
1 1 1 -2  -15 4  o 97.361  3.1298 91625.91   5877.16   87292.24   8257.94   96074.00   8366.25   94.972  4.5153 99.652  4.3578 -4.680038      6.275220  
1 1 1 -2  -15 5  o 161.882 4.4976 253239.20  14047.08  265905.59  19805.20  240417.09  19926.51  165.829 6.1952 157.655 6.5591 8.174377       9.022292  
1 1 1 -2  -15 6  o 219.547 5.8195 465759.00  24652.41  479955.00  34797.37  451454.19  34930.56  222.799 8.1008 216.063 8.3873 6.736328       11.66058  
1 1 1 -2  -15 7  o 128.906 5.3118 160726.00  13195.19  160726.00  13195.19  0.0000     0.0000    128.906 5.3118 ?       ?      0.000000       5.311812  
1 1 1 -2  -15 8  o 155.490 6.1721 233823.41  18497.06  0.0000     0.0000    233823.41  18497.06  ?       ?      155.490 6.1721 0.000000       6.172122  
1 1 1 -2  -15 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -15 10 o 71.179  2.6622 48989.91   3653.05   53975.38   5128.34   43854.53   5204.88   74.680  3.5662 67.272  4.0248 7.408279       5.377377  
1 1 1 -2  -15 11 o 97.897  3.1398 92637.95   5928.36   100459.80  8338.48   84643.02   8430.21   101.911 4.2461 93.509  4.6832 8.402054       6.321519  
1 1 1 -2  -15 12 o 80.064  2.8112 61974.52   4339.97   66223.91   6097.82   57612.27   6178.26   82.726  3.8272 77.130  4.1632 5.595779       5.655019  
1 1 1 -2  -15 13 o 60.122  2.4987 34963.30   2894.83   35694.14   4058.70   34206.55   4130.05   60.700  3.4769 59.409  3.6169 1.290924       5.017045  
1 1 1 -2  -15 14 o 226.278 5.9633 494748.69  26036.46  488512.41  36768.13  501021.09  36874.35  224.765 8.4858 227.632 8.4025 -2.866577      11.94199  
1 1 1 -2  -15 15 o 123.180 3.7572 146649.59  8927.42   159557.00  12170.26  131613.59  13135.48  128.452 4.9151 116.602 5.8520 11.85033       7.642235  
1 1 1 -2  -15 16 o 47.819  2.0500 22120.39   1888.74   21316.26   2367.92   23526.81   3131.55   46.911  2.6242 49.250  3.3118 -2.338245      4.225419  
1 1 1 -2  -15 17 o 71.939  2.6947 50041.98   3737.14   58388.37   5253.57   41492.06   5317.24   77.682  3.5110 65.415  4.2317 12.26719       5.498593  
1 1 1 -2  -15 18 o 87.299  2.9055 73672.16   4891.61   75731.87   6783.22   71440.50   7060.69   88.471  3.9803 85.909  4.2692 2.562256       5.836854  
1 1 1 -2  -15 19 o 260.223 7.2984 654383.12  36641.65  690051.81  47596.57  602489.00  57410.52  267.166 9.2389 249.504 11.949 17.66234       15.10452  
1 1 1 -2  -15 20 f 115.279 3.5836 128446.20  7968.44   124332.30  11560.77  132169.59  10998.40  113.349 5.2959 116.893 4.8828 -3.543480      7.203366  
1 1 1 -2  -15 21 o 20.571  2.5036 4146.53    974.151   3367.27    1354.92   4980.37    1401.58   18.323  3.9458 22.467  3.3310 -4.144791      5.163805  
1 1 1 -2  -15 22 o 42.878  2.3310 17805.17   1922.91   15618.83   2683.12   20113.88   2757.20   40.066  3.5029 45.531  3.1552 -5.465534      4.714382  
1 1 1 -2  -15 23 o 20.794  1.8309 4207.52    727.753   4477.64    982.932   3879.80    1082.68   21.397  2.4211 19.834  2.9133 1.563560       3.788076  
1 1 1 -2  -15 24 o 61.163  2.5824 36186.59   3043.38   41570.61   4331.68   30938.09   4276.83   65.524  3.4352 56.466  3.9468 9.057323       5.232375  
1 1 1 -2  -15 25 f 78.691  2.7348 59865.39   4149.78   60508.21   6070.73   59301.56   5685.55   79.060  3.9890 78.276  3.7722 0.7835464      5.490114  
1 1 1 -2  -15 26 o 65.108  2.6416 40999.49   3314.61   38678.36   4661.34   43373.62   4714.25   63.173  3.8389 66.921  3.6617 -3.747883      5.305144  
1 1 1 -2  -15 27 o 24.668  2.3926 5931.26    1125.52   6568.01    1643.12   5368.38    1544.88   25.862  3.3699 23.314  3.5425 2.547943       4.889297  
1 1 1 -2  -15 28 o 18.256  3.0550 3305.74    1039.06   3762.15    1442.14   2813.04    1498.38   19.384  3.9857 16.788  4.5213 2.595476       6.027279  
1 1 1 -2  -15 29 o 55.305  2.5300 29595.87   2695.04   28002.45   3763.21   31273.55   3861.42   53.728  3.6485 56.800  3.5378 -3.072151      5.082062  
1 1 1 -2  -15 30 o 45.475  2.1513 20013.46   1883.94   19753.92   2989.41   20184.44   2426.41   45.098  3.4588 45.636  2.7661 -0.5389214     4.428861  
1 1 1 -2  -15 31 o 35.982  2.4634 12560.41   1701.50   13393.28   2359.66   11658.29   2455.78   37.094  3.3293 34.545  3.7407 2.548698       5.007704  
1 1 1 -2  -14 1  o 120.369 3.6190 140031.09  8403.02   145138.20  11782.77  134745.20  11987.21  122.498 4.9911 118.011 5.2731 4.487183       7.260604  
1 1 1 -2  -14 2  o 106.323 3.3208 109263.90  6810.20   114039.20  9567.22   104359.00  9696.24   108.578 4.5729 103.847 4.8482 4.731514       6.664545  
1 1 1 -2  -14 3  o 69.877  2.6532 47215.97   3573.89   51082.36   5004.62   43192.34   5105.36   72.646  3.5782 66.763  3.9777 5.882896       5.350349  
1 1 1 -2  -14 4  o 100.831 3.2031 98271.40   6229.27   104084.10  8754.97   92311.49   8865.10   103.730 4.3802 97.661  4.7143 6.068947       6.435141  
1 1 1 -2  -14 5  o 109.870 4.7495 116781.20  10053.86  116781.20  10053.86  0.0000     0.0000    109.870 4.7495 ?       ?      0.000000       4.749511  
1 1 1 -2  -14 6  o 57.638  3.5301 32199.01   3910.53   0.0000     0.0000    32199.01   3910.53   ?       ?      57.638  3.5301 0.000000       3.530093  
1 1 1 -2  -14 7  o 100.133 3.1955 96917.16   6171.48   114092.90  8674.13   79309.79   8782.44   108.621 4.1427 90.488  5.0457 18.13335       6.528438  
1 1 1 -2  -14 8  o 96.999  3.1357 90946.19   5866.21   110126.90  8246.79   71300.10   8346.24   106.719 4.0086 85.781  5.0606 20.93778       6.455884  
1 1 1 -2  -14 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -14 10 o 24.985  3.1766 6125.20    1498.17   6125.20    1498.17   0.0000     0.0000    24.985  3.1766 ?       ?      0.000000       3.176620  
1 1 1 -2  -14 11 o 71.623  2.6617 49602.95   3675.21   51360.70   5163.56   47798.16   5232.18   72.839  3.6827 70.250  3.8716 2.588402       5.343375  
1 1 1 -2  -14 12 o 120.182 3.5759 139593.09  8290.44   135252.70  11672.90  144011.00  11776.71  118.240 5.1241 122.020 5.0082 -3.780098      7.165103  
1 1 1 -2  -14 13 o 218.414 5.7788 460962.91  24353.93  456648.50  34385.20  465305.69  34498.39  217.311 8.2081 219.366 8.1575 -2.055038      11.57227  
1 1 1 -2  -14 14 o 217.472 5.7517 456992.81  24135.05  440318.81  34076.91  473775.19  34187.58  213.381 8.2851 221.361 8.0104 -7.980087      11.52431  
1 1 1 -2  -14 15 o 164.302 4.5299 260863.80  14359.71  245450.09  20255.59  276437.09  20360.20  159.298 6.5985 169.084 6.2459 -9.786179      9.085825  
1 1 1 -2  -14 16 o 78.742  2.6886 59940.83   4082.50   63845.25   5550.21   55338.02   6026.18   81.236  3.5463 75.589  4.1440 5.647171       5.454246  
1 1 1 -2  -14 17 o 121.082 3.6005 141690.50  8409.88   134900.30  11846.85  148588.50  11940.43  118.082 5.2078 123.948 4.9985 -5.865860      7.218515  
1 1 1 -2  -14 18 f 217.991 5.7753 459179.50  24291.98  459848.81  34304.90  458506.41  34403.42  218.074 8.1600 217.754 8.1956 0.3203125      11.56519  
1 1 1 -2  -14 19 o 175.861 4.8032 298856.19  16297.73  296371.19  23001.61  301361.69  23095.61  175.061 6.8166 176.532 6.7871 -1.471130      9.619339  
1 1 1 -2  -14 20 o 94.278  3.0862 85918.03   5611.45   90725.19   7898.61   81019.30   7973.49   96.839  4.2337 91.488  4.5270 5.350967       6.198205  
1 1 1 -2  -14 21 o 44.464  1.7646 19120.83   1512.24   18491.29   2135.00   19754.67   2142.28   43.687  2.5415 45.164  2.4655 -1.476845      3.540939  
1 1 1 -2  -14 22 o 27.336  2.3436 7268.75    1225.31   5712.93    1706.79   8923.35    1760.13   24.030  3.8045 30.245  3.0552 -6.215673      4.879378  
1 1 1 -2  -14 23 o 71.928  2.6860 50025.92   3724.52   47169.96   5239.54   52943.13   5295.43   69.784  3.9034 73.953  3.7197 -4.169296      5.391934  
1 1 1 -2  -14 24 o 60.502  2.5249 35407.08   2943.69   34197.07   4127.70   36659.38   4199.23   59.401  3.6153 61.514  3.5499 -2.112831      5.066804  
1 1 1 -2  -14 25 o 23.151  2.6729 5244.21    1173.11   5801.46    1644.56   4666.91    1673.89   24.245  3.6234 21.620  4.1600 2.624784       5.516735  
1 1 1 -2  -14 26 o 116.701 3.6218 131632.50  8152.60   119396.40  11840.61  142662.20  11241.74  111.060 5.5381 121.455 4.8023 -10.39529      7.330220  
1 1 1 -2  -14 27 o 81.948  2.8029 64920.12   4429.21   63867.63   6427.04   65872.12   6112.50   81.224  4.1106 82.505  3.8469 -1.280693      5.629905  
1 1 1 -2  -14 28 o 34.426  2.4760 11503.13   1635.12   11181.67   2290.87   11836.97   2334.58   33.843  3.5583 34.835  3.5184 -0.9922485     5.004083  
1 1 1 -2  -14 29 o 103.323 3.2848 103188.10  6546.17   105993.10  9189.50   100298.20  9327.40   104.671 4.5570 101.806 4.7573 2.865402       6.587709  
1 1 1 -2  -14 30 o 13.543  3.5875 1834.02    953.097   1237.89    1284.74   2563.67    1421.35   12.225  4.3393 16.056  4.4366 -3.830460      6.205851  
1 1 1 -2  -14 31 o 31.081  2.5065 9388.75    1491.76   9438.81    2064.27   9334.03    2158.20   31.068  3.5014 30.871  3.6932 0.1973877      5.089159  
1 1 1 -2  -13 1  o 97.466  3.1405 91823.69   5903.59   85127.52   8271.55   98776.45   8428.53   93.782  4.5809 101.048 4.3291 -7.266617      6.302896  
1 1 1 -2  -13 2  o 51.710  2.3961 25874.93   2386.30   32063.34   3329.80   19340.84   3421.54   57.546  3.0067 44.574  4.0178 12.97176       5.018275  
1 1 1 -2  -13 3  o 92.012  4.2548 81924.10   7540.02   81924.10   7540.02   0.0000     0.0000    92.012  4.2548 ?       ?      0.000000       4.254787  
1 1 1 -2  -13 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -13 5  o 257.195 9.5050 639611.31  47129.70  0.0000     0.0000    639611.31  47129.70  ?       ?      257.195 9.5050 0.000000       9.504972  
1 1 1 -2  -13 6  o 104.818 3.2617 106192.20  6594.55   102454.40  9260.53   110037.70  9393.09   102.901 4.6722 106.653 4.5710 -3.752174      6.536355  
1 1 1 -2  -13 7  o 53.651  2.3857 27849.08   2465.71   29942.15   3443.47   25646.60   3532.32   55.592  3.2212 51.412  3.5800 4.180176       4.815881  
1 1 1 -2  -13 8  o 81.569  2.8233 64323.31   4440.75   64439.49   6227.94   64203.15   6333.74   81.595  3.9642 81.441  4.0396 0.1538391      5.659802  
1 1 1 -2  -13 9  o 52.424  2.3831 26592.29   2406.34   26073.63   3364.73   27135.27   3442.76   51.854  3.3784 52.903  3.3876 -1.048931      4.784254  
1 1 1 -2  -13 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -13 11 o 182.324 5.2368 321251.50  18419.91  294949.31  28163.57  340912.91  24349.97  174.572 8.3783 187.777 6.7255 -13.20563      10.74374  
1 1 1 -2  -13 12 o 54.681  2.4197 28928.23   2548.86   26944.62   3565.89   31000.46   3644.67   52.707  3.5235 56.562  3.3516 -3.854820      4.862960  
1 1 1 -2  -13 13 o 271.117 7.0215 710237.38  36732.39  689723.31  51887.85  730846.00  52007.25  267.072 10.078 274.939 9.8106 -7.867126      14.06483  
1 1 1 -2  -13 14 o 91.845  2.9990 81541.34   5312.21   74309.38   7424.62   89126.53   7603.78   87.614  4.4021 95.985  4.1115 -8.371300      6.023569  
1 1 1 -2  -13 15 o 58.287  2.4813 32865.14   2786.64   36178.73   3908.51   29439.34   3974.13   61.120  3.3238 55.088  3.7581 6.032455       5.017038  
1 1 1 -2  -13 16 o 138.533 4.1372 185478.09  11056.02  171645.70  16438.50  196903.30  14939.86  133.172 6.4106 142.696 5.4312 -9.523849      8.401993  
1 1 1 -2  -13 17 o 102.193 3.2285 100943.80  6363.74   106532.10  8960.42   95256.43   9039.49   104.943 4.4312 99.210  4.7317 5.733368       6.482618  
1 1 1 -2  -13 18 o 116.131 3.5859 130349.00  8032.52   146472.50  11033.99  112170.60  11716.07  123.075 4.6507 107.632 5.6564 15.44274       7.322805  
1 1 1 -2  -13 19 o 41.985  1.9563 17058.29   1581.89   17880.61   1962.88   15534.60   2671.91   42.966  2.3748 39.957  3.4978 3.009441       4.227810  
1 1 1 -2  -13 20 o 166.983 4.6030 269448.69  14829.46  264554.59  20924.08  274387.91  21020.28  165.393 6.5639 168.447 6.4737 -3.053986      9.219254  
1 1 1 -2  -13 21 f 60.694  2.2716 35620.81   2657.90   33279.10   4131.44   37274.38   3471.72   58.592  3.6696 62.063  2.9046 -3.470982      4.680070  
1 1 1 -2  -13 22 o 83.272  2.8855 67037.75   4633.31   66381.30   6512.60   67710.53   6593.12   82.812  4.0848 83.639  4.0942 -0.8265533     5.783470  
1 1 1 -2  -13 23 o 101.166 3.2030 98924.16   6249.99   83158.07   8783.96   115090.40  8894.72   92.670  4.9259 109.092 4.2299 -16.42203      6.492810  
1 1 1 -2  -13 24 o 161.293 4.7194 251421.50  14684.66  232775.41  22183.14  265965.91  19591.91  155.085 7.4283 165.851 6.1274 -10.76512      9.629339  
1 1 1 -2  -13 25 o 21.751  2.7056 4638.81    1111.98   6113.58    1725.06   3590.39    1454.49   24.891  3.7011 18.918  4.0997 5.973043       5.523183  
1 1 1 -2  -13 26 o 106.883 3.3425 110418.40  6890.96   104461.40  9699.32   116489.70  9791.91   103.898 4.8474 109.738 4.6308 -5.840462      6.703824  
1 1 1 -2  -13 27 o 60.830  2.3357 35783.26   2738.84   31748.56   4215.89   38729.50   3602.61   57.212  3.8379 63.263  2.9569 -6.050625      4.844882  
1 1 1 -2  -13 28 o 57.759  2.5628 32277.49   2851.62   33090.49   3993.15   31431.37   4073.66   58.432  3.5555 56.932  3.7256 1.500130       5.149882  
1 1 1 -2  -13 29 o 91.318  3.0643 80612.26   5396.37   83548.88   7565.45   77570.61   7699.55   92.923  4.2269 89.518  4.4679 3.405037       6.150502  
1 1 1 -2  -13 30 o 51.950  2.4961 26120.13   2496.97   23138.96   3472.06   29313.63   3593.58   48.811  3.7111 54.993  3.4003 -6.181553      5.033350  
1 1 1 -2  -13 31 o 47.621  2.4656 21956.71   2259.84   19192.96   3132.05   24957.89   3263.82   44.431  3.6833 50.729  3.3502 -6.298546      4.979008  
1 1 1 -2  -13 32 o 19.533  2.9658 3767.92    1083.63   3627.04    1478.34   3931.51    1593.04   19.013  4.1435 19.796  4.2909 -0.7835159     5.964995  
1 1 1 -2  -12 1  o 187.156 5.0855 338474.91  18363.83  356745.69  25873.08  319926.69  26068.77  192.085 6.9863 181.871 7.4378 10.21393       10.20442  
1 1 1 -2  -12 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -12 3  o 115.305 4.9692 128617.20  11039.30  0.0000     0.0000    128617.20  11039.30  ?       ?      115.305 4.9692 0.000000       4.969192  
1 1 1 -2  -12 4  o 55.752  2.4184 30070.75   2597.74   32059.62   3624.01   27968.80   3725.60   57.528  3.2755 53.698  3.6137 3.829906       4.877259  
1 1 1 -2  -12 5  o 64.231  2.5247 39899.19   3125.60   33043.07   4360.23   47146.30   4482.84   58.368  3.8904 69.796  3.3354 -11.42728      5.124451  
1 1 1 -2  -12 6  o 58.321  2.4488 32900.94   2751.91   34806.40   3839.79   30888.66   3945.95   59.946  3.3299 56.442  3.6395 3.504555       4.932961  
1 1 1 -2  -12 7  o 53.474  2.3712 27665.17   2442.67   24892.79   3407.53   30595.68   3503.36   50.652  3.5051 56.196  3.2419 -5.544090      4.774430  
1 1 1 -2  -12 8  o 116.004 3.4896 130058.20  7808.88   132202.30  10979.01  127863.00  11108.99  116.908 4.8735 114.963 5.0157 1.944115       6.993470  
1 1 1 -2  -12 9  o 140.024 3.9908 189477.70  10780.84  183445.00  15182.25  195613.41  15311.38  137.714 5.7210 142.221 5.5855 -4.507156      7.995529  
1 1 1 -2  -12 10 o 183.767 7.0668 326570.31  25032.71  0.0000     0.0000    326570.31  25032.71  ?       ?      183.767 7.0668 0.000000       7.066766  
1 1 1 -2  -12 11 o 192.216 7.3066 357279.31  27073.39  357279.31  27073.39  0.0000     0.0000    192.216 7.3066 ?       ?      0.000000       7.306576  
1 1 1 -2  -12 12 o 111.344 3.4436 119825.90  7395.87   101791.10  10659.15  136569.09  10270.37  102.531 5.4023 118.841 4.4830 -16.31085      7.020084  
1 1 1 -2  -12 13 o 123.391 3.6479 147144.09  8683.20   148977.41  12230.28  145280.80  12330.12  124.106 5.1138 122.549 5.2218 1.556610       7.308822  
1 1 1 -2  -12 14 o 101.746 3.2229 100062.10  6324.75   84918.57   8986.67   114925.00  8903.00   93.645  4.9871 109.013 4.2370 -15.36792      6.543965  
1 1 1 -2  -12 15 o 27.773  2.2800 7498.36    1212.15   6533.10    1689.72   8521.76    1739.86   25.778  3.4833 29.546  3.0951 -3.768106      4.659727  
1 1 1 -2  -12 16 o 95.535  3.0850 88221.73   5684.22   76618.70   7995.20   100080.70  8082.91   88.955  4.6704 101.723 4.1231 -12.76807      6.229951  
1 1 1 -2  -12 17 o 127.303 3.8293 156628.30  9403.67   131771.20  13821.15  178053.09  12831.51  116.656 6.1567 135.704 4.9042 -19.04785      7.871249  
1 1 1 -2  -12 18 o 56.688  2.4698 31089.40   2697.35   30092.64   3784.82   32118.18   3845.14   55.713  3.5359 57.569  3.4747 -1.855530      4.957498  
1 1 1 -2  -12 19 o 186.907 5.4078 337607.59  19499.08  343160.00  25683.87  330053.09  29958.82  188.383 7.0723 184.689 8.4217 3.694412       10.99736  
1 1 1 -2  -12 20 f 148.209 4.1815 212272.20  11956.48  198221.59  16859.59  226488.80  16958.87  143.146 6.1128 153.044 5.7481 -9.898117      8.390849  
1 1 1 -2  -12 21 o 60.840  2.3526 35795.54   2758.97   30580.06   3588.06   43339.66   4315.37   56.177  3.3221 66.911  3.3502 -10.73391      4.718080  
1 1 1 -2  -12 22 o 103.824 3.2925 104191.10  6593.36   91839.30   9398.42   116161.30  9252.14   97.396  5.0136 109.593 4.3803 -12.19767      6.657568  
1 1 1 -2  -12 23 f 166.199 4.5761 266924.31  14673.68  236999.59  20699.11  297155.19  20804.72  156.515 6.8647 175.317 6.1543 -18.80188      9.219565  
1 1 1 -2  -12 24 o 86.273  2.9395 71953.88   4890.44   70572.12   6871.09   73372.48   6962.06   85.388  4.1795 87.071  4.1523 -1.682930      5.891471  
1 1 1 -2  -12 25 o 74.442  2.7382 53583.12   3929.77   52378.19   5514.30   54826.59   5601.81   73.547  3.8962 75.253  3.8675 -1.705544      5.489860  
1 1 1 -2  -12 26 o 71.160  2.7283 48967.38   3742.38   48380.13   5258.17   49570.24   5327.56   70.678  3.8670 71.544  3.8703 -0.8664246     5.471114  
1 1 1 -2  -12 27 o 23.368  2.7486 5345.69    1216.70   4585.44    1719.53   6107.98    1721.83   21.409  4.3082 24.880  3.6956 -3.471104      5.676121  
1 1 1 -2  -12 28 o 21.621  2.8479 4592.13    1160.27   6214.12    1630.71   2929.09    1651.22   25.133  3.4507 17.177  4.7953 7.956285       5.907817  
1 1 1 -2  -12 29 o 74.490  2.7823 53654.20   3995.47   55594.36   5587.62   51624.27   5715.44   75.781  3.8304 73.005  4.0700 2.776085       5.588972  
1 1 1 -2  -12 30 o 45.684  2.4624 20211.02   2164.47   20837.00   3006.94   19537.89   3118.15   46.330  3.3841 44.835  3.6323 1.494862       4.964409  
1 1 1 -2  -12 31 o 56.840  2.5533 31260.12   2795.58   31319.75   3878.48   31195.64   4033.14   56.841  3.5509 56.718  3.7023 0.1228561      5.129919  
1 1 1 -2  -12 32 o 24.747  3.2366 6014.48    1509.80   6014.48    1509.80   0.0000     0.0000    24.747  3.2366 ?       ?      0.000000       3.236603  
1 1 1 -2  -11 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -11 2  o 142.501 4.0692 196240.09  11187.02  204582.00  15727.25  187696.59  15916.11  145.449 5.6095 139.295 5.9302 6.154266       8.162951  
1 1 1 -2  -11 3  o 266.994 6.9058 688798.50  35577.94  649289.69  50220.18  728606.38  50409.96  259.115 10.055 274.527 9.5227 -15.41223      13.84861  
1 1 1 -2  -11 4  o 258.756 6.7132 646954.88  33518.46  616420.88  47305.57  677739.81  47499.56  252.474 9.7202 264.767 9.3040 -12.29253      13.45543  
1 1 1 -2  -11 5  f 58.946  2.4532 33609.54   2786.53   34053.26   3882.29   33138.06   4001.92   59.288  3.4051 58.474  3.5608 0.8140640      4.926807  
1 1 1 -2  -11 6  o 213.816 5.6810 441761.09  23437.38  454438.41  33055.43  428944.69  33236.25  216.795 7.9085 210.607 8.1872 6.187759       11.38309  
1 1 1 -2  -11 7  o 246.280 6.4384 586079.12  30595.94  590748.88  43184.52  581372.50  43354.38  247.178 9.0620 245.202 9.1716 1.976196       12.89334  
1 1 1 -2  -11 8  f 194.224 5.2170 364517.69  19550.65  367787.50  27571.04  361210.69  27727.20  195.026 7.3334 193.267 7.4427 1.758270       10.44857  
1 1 1 -2  -11 9  o 177.345 4.8225 303919.31  16501.42  297270.69  23263.18  310652.50  23410.60  175.324 6.8840 179.237 6.7754 -3.912796      9.659011  
1 1 1 -2  -11 10 o 66.887  2.5866 43264.37   3334.82   45540.90   4679.89   40915.88   4753.28   68.584  3.5454 64.984  3.8042 3.600273       5.200153  
1 1 1 -2  -11 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -11 12 o 88.693  2.9516 76042.60   5048.64   67808.43   7088.04   84522.03   7192.83   83.684  4.4013 93.474  3.9938 -9.789680      5.943225  
1 1 1 -2  -11 13 o 242.978 6.9229 570538.81  32451.94  560257.00  42226.79  585372.12  50719.52  240.704 9.1003 245.983 10.702 -5.279053      14.04839  
1 1 1 -2  -11 14 o 55.401  1.9430 29673.31   2075.65   31529.13   2924.41   27789.33   2946.52   57.080  2.6602 53.570  2.8585 3.510120       3.904830  
1 1 1 -2  -11 15 o 92.193  2.9821 82158.05   5302.56   72973.80   7538.56   91151.77   7459.95   86.816  4.5118 97.077  3.9876 -10.26143      6.021455  
1 1 1 -2  -11 16 o 208.954 6.0470 421954.41  24376.09  399029.41  31910.09  454077.09  37772.74  203.120 8.1513 216.664 9.0473 -13.54372      12.17775  
1 1 1 -2  -11 17 o 67.074  2.6080 43507.82   3371.83   42350.08   4732.98   44700.97   4804.82   66.121  3.7215 67.940  3.6757 -1.818596      5.230750  
1 1 1 -2  -11 18 o 214.253 6.1157 443616.81  25278.96  428393.41  39130.14  454521.09  33117.21  210.409 9.6555 216.814 7.9226 -6.404831      12.48987  
1 1 1 -2  -11 19 o 164.723 4.8322 262231.09  15355.41  254919.09  23269.38  267871.31  20436.95  162.310 7.4433 166.435 6.3701 -4.125336      9.796982  
1 1 1 -2  -11 20 o 130.488 3.8024 164554.41  9571.84   156294.09  13486.20  172939.41  13587.62  127.105 5.5072 133.724 5.2718 -6.618698      7.623664  
1 1 1 -2  -11 21 o 210.545 5.6095 428350.59  22788.48  438068.19  32175.31  418569.50  32280.49  212.851 7.8408 208.046 8.0495 4.805557       11.23713  
1 1 1 -2  -11 22 o 66.199  2.6157 42382.45   3337.43   42658.52   4683.84   42097.72   4756.68   66.365  3.6688 65.922  3.7518 0.4436874      5.247514  
1 1 1 -2  -11 23 o 39.612  2.3256 15203.85   1771.24   14793.53   2471.08   15637.43   2540.18   39.001  3.3121 40.106  3.3090 -1.105045      4.681870  
1 1 1 -2  -11 24 o 99.692  3.1924 96065.85   6138.36   99851.34   8632.68   92194.51   8730.04   101.594 4.4105 97.603  4.6449 3.991425       6.405225  
1 1 1 -2  -11 25 o 75.555  2.6494 55189.89   3859.75   63204.01   5707.51   48436.18   5239.50   80.821  3.6663 70.720  3.8509 10.10135       5.317025  
1 1 1 -2  -11 26 o 32.048  2.4206 9974.35    1487.07   11659.13   2189.59   8531.93    2025.98   34.589  3.3185 29.503  3.6325 5.086906       4.920107  
1 1 1 -2  -11 27 o 24.238  2.7181 5744.14    1250.43   6310.71    1768.18   5177.33    1768.56   25.293  3.7318 22.799  4.1704 2.494350       5.596310  
1 1 1 -2  -11 28 o 45.196  2.4624 19782.91   2141.18   19993.59   2991.16   19561.49   3066.42   45.373  3.4392 44.868  3.5683 0.5059090      4.955862  
1 1 1 -2  -11 29 o 63.156  2.3657 38568.59   2880.22   33494.99   4379.15   42436.61   3823.62   58.769  3.8802 66.226  2.9974 -7.456997      4.903082  
1 1 1 -2  -11 30 o 81.943  2.9039 64919.02   4588.08   67382.62   6410.53   62331.77   6569.44   83.441  3.9898 80.232  4.2551 3.209244       5.833008  
1 1 1 -2  -11 31 o 88.369  4.1818 75573.95   7116.44   75573.95   7116.44   0.0000     0.0000    88.369  4.1818 ?       ?      0.000000       4.181834  
1 1 1 -2  -11 32 o 15.154  2.6260 2281.45    740.665   2452.58    1028.39   2097.01    1067.63   15.629  3.4949 14.473  3.7795 1.156607       5.147711  
1 1 1 -2  -10 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -10 2  o 189.197 5.0802 345891.69  18545.12  325201.09  26114.31  366942.41  26340.68  183.368 7.3895 194.813 7.0128 -11.44487      10.18742  
1 1 1 -2  -10 3  o 214.188 5.6665 443293.91  23418.30  428376.91  33015.97  458397.81  33221.96  210.469 8.1381 217.738 7.9138 -7.268936      11.35152  
1 1 1 -2  -10 4  o 173.243 4.7182 290024.50  15770.83  274040.00  22204.93  306295.50  22403.05  168.325 6.8451 177.983 6.5288 -9.658066      9.459425  
1 1 1 -2  -10 5  o 203.802 5.3939 401346.09  21210.86  353473.00  29896.80  449864.50  30097.59  191.156 8.1170 215.723 7.2347 -24.56761      10.87323  
1 1 1 -2  -10 6  o 345.152 8.7997 1151073.00 58607.83  1124989.00 82786.92  1177280.00 82981.40  341.098 12.589 348.955 12.333 -7.856964      17.62354  
1 1 1 -2  -10 7  o 338.349 8.6390 1106148.00 56403.22  1088441.00 79674.88  1123936.00 79857.84  335.513 12.317 340.954 12.148 -5.440216      17.29972  
1 1 1 -2  -10 8  o 264.612 9.7488 677028.00  49733.20  0.0000     0.0000    677028.00  49733.20  ?       ?      264.612 9.7488 0.000000       9.748794  
1 1 1 -2  -10 9  o 78.879  2.7657 60152.17   4206.55   56447.50   5887.53   64015.62   6012.37   76.353  4.0068 81.332  3.8387 -4.978844      5.548892  
1 1 1 -2  -10 10 o 171.417 4.6954 283944.50  15529.23  288505.91  21891.20  279323.91  22032.78  172.728 6.5746 169.947 6.7264 2.780838       9.405866  
1 1 1 -2  -10 11 o 205.930 7.7896 410070.50  30922.90  0.0000     0.0000    410070.50  30922.90  ?       ?      205.930 7.7896 0.000000       7.789602  
1 1 1 -2  -10 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -10 13 o 209.260 5.5648 423135.19  22468.65  420469.81  31713.79  425821.31  31837.49  208.524 7.8894 209.850 7.8699 -1.325409      11.14356  
1 1 1 -2  -10 14 o 182.071 5.2645 320363.00  18491.26  306876.59  28276.70  330439.41  24441.68  178.081 8.2445 184.862 6.8582 -6.781082      10.72406  
1 1 1 -2  -10 15 o 84.102  2.8140 68375.01   4564.03   70614.36   6272.12   65854.82   6653.81   85.431  3.8112 82.477  4.1911 2.953690       5.664906  
1 1 1 -2  -10 16 o 177.302 5.1625 303804.59  17657.85  304476.09  23326.72  302903.50  27022.97  177.442 6.8199 176.936 7.9285 0.5057068      10.45811  
1 1 1 -2  -10 17 o 178.350 4.8426 307371.81  16663.96  277772.31  23513.41  337239.69  23619.76  169.454 7.2015 186.768 6.5587 -17.31337      9.740568  
1 1 1 -2  -10 18 o 142.403 4.0623 195970.41  11160.27  201161.91  15734.56  190714.59  15831.91  144.224 5.6602 140.416 5.8511 3.808823       8.140855  
1 1 1 -2  -10 19 f 187.679 5.0775 340367.31  18386.18  348367.19  25951.34  332304.59  26052.92  189.809 7.0922 185.367 7.2919 4.441513       10.17207  
1 1 1 -2  -10 20 o 94.852  3.0907 86965.96   5653.88   83865.16   7949.48   90140.09   8042.94   93.089  4.4347 96.521  4.3258 -3.432289      6.195064  
1 1 1 -2  -10 21 o 62.404  2.5599 37666.95   3078.53   35973.36   4318.25   39417.30   4390.04   60.925  3.6874 63.791  3.5778 -2.866154      5.137879  
1 1 1 -2  -10 22 o 125.820 3.7119 152995.50  9009.64   150341.70  12691.86  155691.41  12791.83  124.667 5.2836 126.871 5.2321 -2.204727      7.435792  
1 1 1 -2  -10 23 o 90.369  2.9853 78943.15   5202.91   88016.59   7423.61   70183.44   7294.14   95.388  4.0390 85.138  4.4518 10.24972       6.010974  
1 1 1 -2  -10 24 o 95.251  3.1014 87700.48   5697.49   82803.78   8007.46   92721.44   8108.43   92.494  4.4963 97.898  4.2993 -5.403740      6.220976  
1 1 1 -2  -10 25 o 84.145  2.9060 68449.91   4715.16   70309.71   6621.43   66536.54   6716.08   85.236  4.0340 82.903  4.2086 2.332573       5.829694  
1 1 1 -2  -10 26 o 34.447  3.2047 11556.75   2107.45   11556.75   2107.45   0.0000     0.0000    34.447  3.2047 ?       ?      0.000000       3.204723  
1 1 1 -2  -10 27 o 108.197 3.3659 113148.50  7024.53   104854.80  9873.77   121648.20  9995.71   104.090 4.9258 112.146 4.6252 -8.056175      6.756957  
1 1 1 -2  -10 28 o 13.972  3.4812 1959.67    935.886   1062.12    1314.81   2881.47    1332.45   11.855  4.3645 16.937  4.1148 -5.082423      5.998351  
1 1 1 -2  -10 29 o 44.088  2.4536 18826.89   2080.83   19759.93   2892.84   17826.58   2995.32   45.113  3.3442 42.811  3.6579 2.302200       4.956221  
1 1 1 -2  -10 30 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -10 31 o 27.105  1.5388 7116.75    802.172   6340.85    1125.46   7917.94    1143.65   25.521  2.3084 28.559  2.0880 -3.037968      3.112612  
1 1 1 -2  -10 32 o 26.540  1.8156 6833.51    925.002   7016.48    1110.14   6418.01    1672.91   26.870  2.1575 25.546  3.4815 1.324038       4.095778  
1 1 1 -2  -9  1  o 110.121 3.3632 117204.00  7144.06   110421.80  9997.00   124282.40  10212.91  106.826 4.8585 113.354 4.6754 -6.527260      6.742697  
1 1 1 -2  -9  2  o 269.056 6.9300 699475.62  35978.76  630265.31  50772.80  769282.62  50991.21  255.274 10.320 282.100 9.3727 -26.82591      13.94114  
1 1 1 -2  -9  3  o 98.014  3.1215 92857.51   5901.04   88598.18   8266.78   97282.70   8426.18   95.683  4.4862 100.278 4.3615 -4.595238      6.256893  
1 1 1 -2  -9  4  o 53.176  2.3743 27358.44   2432.08   29766.27   3381.64   24778.56   3500.38   55.431  3.1722 50.528  3.6110 4.902958       4.806471  
1 1 1 -2  -9  5  o 209.791 5.5370 425282.31  22413.62  376117.81  31603.68  475036.00  31792.46  197.186 8.3178 221.676 7.4369 -24.49026      11.15764  
1 1 1 -2  -9  6  o 206.533 5.4759 412177.31  21821.83  381504.69  30772.03  443206.31  30950.20  198.607 8.0395 214.110 7.4967 -15.50307      10.99244  
1 1 1 -2  -9  7  o 308.007 7.8939 916652.12  46916.24  879901.12  66260.41  953601.81  66439.12  301.653 11.395 314.065 10.971 -12.41165      15.81763  
1 1 1 -2  -9  8  o 323.008 11.707 1008779.00 72909.62  1008779.00 72909.62  0.0000     0.0000    323.008 11.707 ?       ?      0.000000       11.70741  
1 1 1 -2  -9  9  o 123.168 5.5378 146782.50  13138.67  146782.50  13138.67  0.0000     0.0000    123.168 5.5378 ?       ?      0.000000       5.537774  
1 1 1 -2  -9  10 o 241.521 6.3050 563643.12  29382.95  535545.38  41476.71  591950.62  41631.25  235.326 9.1439 247.442 8.7256 -12.11534      12.63913  
1 1 1 -2  -9  11 o 232.081 8.6223 520807.31  38577.84  520807.31  38577.84  0.0000     0.0000    232.081 8.6223 ?       ?      0.000000       8.622333  
1 1 1 -2  -9  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -9  13 o 145.149 5.8036 203761.50  16235.39  203761.50  16235.39  0.0000     0.0000    145.149 5.8036 ?       ?      0.000000       5.803568  
1 1 1 -2  -9  14 o 54.206  2.4199 28428.81   2526.86   24345.04   3532.90   32705.92   3615.56   50.077  3.6788 58.109  3.2346 -8.031933      4.898602  
1 1 1 -2  -9  15 o 184.523 4.9982 329016.31  17794.73  331871.50  25108.11  326134.91  25223.39  185.256 7.0307 183.642 7.1257 1.614090       10.01032  
1 1 1 -2  -9  16 o 86.694  2.9329 72656.71   4903.39   77561.66   6900.11   67652.92   6969.29   89.535  4.0007 83.591  4.3319 5.943237       5.896703  
1 1 1 -2  -9  17 o 75.599  2.7341 55258.75   3985.14   47113.30   5593.37   63656.38   5679.29   69.726  4.1729 81.112  3.6348 -11.38594      5.534002  
1 1 1 -2  -9  18 o 63.363  2.5622 38831.44   3128.80   43413.78   4389.73   34099.72   4460.71   66.966  3.4055 59.297  3.9173 7.669186       5.190628  
1 1 1 -2  -9  19 o 96.570  3.1261 90145.08   5822.48   103785.20  8214.17   76370.95   8254.42   103.592 4.1141 88.802  4.8314 14.78992       6.345720  
1 1 1 -2  -9  20 o 166.604 4.5860 268224.50  14741.17  248589.41  20790.53  288075.09  20904.26  160.309 6.7304 172.610 6.2815 -12.30045      9.206323  
1 1 1 -2  -9  21 o 73.108  3.8263 51750.48   5383.37   51750.48   5383.37   0.0000     0.0000    73.108  3.8263 ?       ?      0.000000       3.826272  
1 1 1 -2  -9  22 o 92.649  3.0518 82975.75   5452.98   76471.38   7665.53   89639.12   7758.65   88.879  4.4804 96.259  4.1837 -7.379639      6.130007  
1 1 1 -2  -9  23 o 168.699 4.6572 275013.09  15158.41  289735.41  21382.26  260138.41  21492.62  173.103 6.4072 163.995 6.8010 9.108124       9.343792  
1 1 1 -2  -9  24 o 75.140  2.6166 54584.74   3791.18   58068.96   5618.38   51672.02   5136.99   77.457  3.7673 73.061  3.6523 4.395676       5.247091  
1 1 1 -2  -9  25 o 79.546  2.8218 61176.72   4328.06   58898.46   6072.38   63529.11   6170.38   77.995  4.0453 81.016  3.9557 -3.020386      5.657921  
1 1 1 -2  -9  26 o 147.035 4.1605 208924.30  11802.15  193894.59  16624.78  224195.09  16757.53  141.573 6.0949 152.268 5.7088 -10.69469      8.350886  
1 1 1 -2  -9  27 o 106.378 3.3443 109377.50  6861.95   118441.60  9663.67   100159.60  9745.37   110.659 4.5315 101.725 4.9758 8.934479       6.730009  
1 1 1 -2  -9  28 o 64.595  2.3754 40344.23   2958.11   40667.98   4594.56   40115.02   3865.96   64.792  3.6871 64.379  3.1187 0.4133759      4.829209  
1 1 1 -2  -9  29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -9  30 o 71.344  2.5447 49211.17   3500.41   45984.79   4636.55   53487.39   5337.85   68.921  3.4949 74.333  3.7303 -5.411980      5.111725  
1 1 1 -2  -9  31 o 38.336  2.2915 14241.94   1688.77   12001.13   2335.54   16697.26   2444.77   35.081  3.4938 41.470  3.0745 -6.389168      4.653937  
1 1 1 -2  -9  32 o 18.958  2.4458 3528.28    874.618   3978.20    1216.22   3046.39    1258.67   20.041  3.2539 17.422  3.8442 2.619360       5.036486  
1 1 1 -2  -8  1  o 98.936  3.1640 94612.43   6037.46   98871.04   8459.06   90190.50   8619.73   101.096 4.3428 96.534  4.6372 4.562149       6.353248  
1 1 1 -2  -8  2  o 78.153  2.7764 59052.72   4183.83   63319.14   5854.17   54598.64   5981.53   80.891  3.7577 75.081  4.1413 5.809639       5.592032  
1 1 1 -2  -8  3  o 42.324  2.2441 17345.42   1827.65   18691.37   2549.51   15922.53   2621.37   43.893  3.0262 40.466  3.3853 3.426430       4.540768  
1 1 1 -2  -8  4  o 116.593 3.4906 131380.80  7850.83   117385.20  11035.36  145723.50  11171.39  110.134 5.2031 122.756 4.7211 -12.62202      7.025760  
1 1 1 -2  -8  5  o 202.014 5.3993 394340.81  21045.31  394384.41  29687.08  394296.69  29838.62  201.953 7.6255 201.929 7.6655 0.2401733E-01  10.81239  
1 1 1 -2  -8  6  o 193.263 5.1853 360918.81  19335.73  346991.19  27271.54  374997.19  27418.75  189.418 7.4698 196.935 7.2216 -7.516434      10.38987  
1 1 1 -2  -8  7  o 177.932 4.8209 305932.41  16550.35  278770.41  23330.33  333448.41  23481.88  169.762 7.1321 185.714 6.5575 -15.95166      9.688584  
1 1 1 -2  -8  8  o 241.965 6.3059 565719.38  29441.35  521268.59  41555.27  610519.00  41717.93  232.158 9.2873 251.301 8.6087 -19.14348      12.66352  
1 1 1 -2  -8  9  o 266.446 6.9009 685977.12  35479.77  660316.00  50097.59  711799.50  50254.74  261.313 9.9453 271.336 9.6056 -10.02231      13.82670  
1 1 1 -2  -8  10 o 411.845 14.775 1639930.00 117324.10 1639930.00 117324.10 0.0000     0.0000    411.845 14.775 ?       ?      0.000000       14.77503  
1 1 1 -2  -8  11 o 150.655 4.2188 219334.20  12262.32  208766.30  17271.39  230075.59  17412.54  146.912 6.1008 154.249 5.8560 -7.337479      8.456496  
1 1 1 -2  -8  12 o 416.543 14.958 1677564.00 120134.10 0.0000     0.0000    1677564.00 120134.10 ?       ?      416.543 14.958 0.000000       14.95831  
1 1 1 -2  -8  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -8  14 o 170.502 4.6856 280923.59  15414.01  294370.50  21737.96  267325.41  21859.94  174.482 6.4624 166.247 6.8232 8.234192       9.397773  
1 1 1 -2  -8  15 o 126.857 3.7130 155525.50  9086.69   144075.09  12794.69  167177.91  12907.08  122.029 5.4429 131.481 5.0928 -9.452324      7.453984  
1 1 1 -2  -8  16 o 176.559 5.1344 301264.59  17488.21  306099.00  23108.10  294783.91  26754.86  177.918 6.7375 174.542 7.9582 3.375580       10.42725  
1 1 1 -2  -8  17 o 176.485 4.8036 300980.00  16356.89  277923.41  23077.39  324256.81  23187.28  169.506 7.0652 183.133 6.5669 -13.62633      9.645763  
1 1 1 -2  -8  18 o 131.471 3.9515 167052.09  10021.35  149773.50  14784.01  181740.09  13630.78  124.389 6.1736 137.094 5.1576 -12.70457      8.044510  
1 1 1 -2  -8  19 o 168.197 4.9790 273411.31  16155.04  286971.59  24530.71  263025.81  21467.80  172.234 7.3922 164.906 6.7553 7.328918       10.01389  
1 1 1 -2  -8  20 o 84.541  4.1485 69180.13   6752.46   0.0000     0.0000    69180.13   6752.46   ?       ?      84.541  4.1485 0.000000       4.148508  
1 1 1 -2  -8  21 o 301.561 7.7621 878691.69  45166.86  865836.62  63815.50  891595.31  63935.82  299.241 11.062 303.671 10.920 -4.429718      15.54368  
1 1 1 -2  -8  22 o 24.345  2.0731 5764.62    965.419   6086.46    1580.86   5573.20    1219.16   24.879  3.3774 23.873  2.6912 1.005661       4.318521  
1 1 1 -2  -8  23 o 181.143 4.9322 317078.41  17238.02  320421.31  24320.10  313703.31  24436.79  182.031 6.9308 180.106 7.0392 1.925369       9.878578  
1 1 1 -2  -8  24 o 14.671  2.6976 2144.36    736.147   2139.23    1023.95   2149.86    1059.08   14.599  3.6436 14.642  3.7342 -0.4338646E-01 5.217294  
1 1 1 -2  -8  25 o 14.390  2.6971 2064.85    721.988   1174.19    1002.97   3022.74    1040.14   11.427  3.8443 17.417  3.2105 -5.990396      5.008626  
1 1 1 -2  -8  26 o 40.681  2.3098 16031.36   1807.21   14478.22   2518.40   17680.29   2594.89   38.571  3.4162 42.673  3.1714 -4.101547      4.661376  
1 1 1 -2  -8  27 o 40.598  1.7895 15945.72   1399.54   18197.68   1703.86   11275.32   2453.75   43.364  2.0403 33.959  3.8070 9.405006       4.319255  
1 1 1 -2  -8  28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -8  29 o 69.675  2.6792 46946.08   3598.38   53177.87   5020.57   40363.21   5160.05   74.127  3.5171 64.519  4.1635 9.607704       5.450215  
1 1 1 -2  -8  30 o 40.945  2.3083 16239.75   1817.89   14833.76   2519.52   17766.51   2625.51   39.049  3.3741 42.775  3.2015 -3.725746      4.651263  
1 1 1 -2  -8  31 o 49.589  2.3999 23800.09   2291.48   25064.70   3175.18   22425.54   3310.32   50.845  3.2507 48.058  3.5928 2.787174       4.845118  
1 1 1 -2  -8  32 o 25.050  2.3178 6111.10    1108.59   7345.63    1532.89   4757.41    1605.17   27.424  2.9402 21.862  3.9472 5.562571       4.921885  
1 1 1 -2  -7  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -7  2  o 68.440  2.6091 45294.53   3442.12   46078.79   4814.98   44474.82   4922.59   68.984  3.6270 67.762  3.7766 1.222839       5.236176  
1 1 1 -2  -7  3  o 69.850  2.6236 47178.47   3532.80   44162.97   4948.68   50312.47   5044.98   67.521  3.8105 72.092  3.6354 -4.570915      5.266505  
1 1 1 -2  -7  4  o 196.013 5.2560 371263.81  19878.44  359369.81  28047.59  383268.19  28177.59  192.769 7.5486 199.093 7.3411 -6.323822      10.52966  
1 1 1 -2  -7  5  o 275.898 10.134 736009.69  53906.04  0.0000     0.0000    736009.69  53906.04  ?       ?      275.898 10.134 0.000000       10.13438  
1 1 1 -2  -7  6  o 132.437 3.8442 169505.91  9821.67   178077.50  13834.09  160794.59  13946.46  135.699 5.2891 128.921 5.6150 6.777283       7.713805  
1 1 1 -2  -7  7  o 303.994 7.7931 892924.31  45713.92  825553.12  64583.40  960570.69  64715.30  292.172 11.468 315.223 10.646 -23.05072      15.64789  
1 1 1 -2  -7  8  o 171.662 4.6911 284756.69  15537.28  270827.31  21906.27  298857.31  22040.40  167.336 6.7929 175.807 6.5028 -8.470840      9.403731  
1 1 1 -2  -7  9  o 161.312 6.3479 251654.41  19736.84  0.0000     0.0000    251654.41  19736.84  ?       ?      161.312 6.3479 0.000000       6.347902  
1 1 1 -2  -7  10 o 194.592 7.3787 366162.09  27678.62  366162.09  27678.62  0.0000     0.0000    194.592 7.3787 ?       ?      0.000000       7.378658  
1 1 1 -2  -7  11 o 183.598 4.9788 325726.59  17636.95  337704.09  24870.26  313609.09  25015.21  186.884 6.9028 180.072 7.2079 6.811829       9.980071  
1 1 1 -2  -7  12 o 195.827 5.2630 370560.69  19885.91  385815.31  28054.45  355156.09  28191.90  199.757 7.2845 191.631 7.6331 8.125793       10.55118  
1 1 1 -2  -7  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -7  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -7  15 o 102.873 3.2611 102291.30  6470.64   109057.20  9032.90   95160.01   9273.59   106.182 4.4146 99.153  4.8577 7.029137       6.564039  
1 1 1 -2  -7  16 o 103.694 3.2485 103927.30  6497.29   100843.10  9136.76   107082.50  9241.25   102.088 4.6465 105.209 4.5591 -3.120941      6.509670  
1 1 1 -2  -7  17 o 173.568 4.7480 291113.81  15900.31  287373.31  22431.77  294891.09  22541.51  172.382 6.7512 174.627 6.6965 -2.245758      9.509060  
1 1 1 -2  -7  18 o 153.507 4.5577 227739.09  13496.51  220405.20  18013.46  237125.20  20378.51  150.954 6.1922 156.561 6.7559 -5.607040      9.164330  
1 1 1 -2  -7  19 o 139.394 4.1844 187792.50  11251.65  182161.20  16726.73  192446.50  15206.20  137.204 6.3298 141.063 5.5929 -3.859451      8.446688  
1 1 1 -2  -7  20 o 170.348 4.9719 280442.19  16339.01  269860.09  24820.26  288534.91  21705.42  166.996 7.7170 172.739 6.5182 -5.742874      10.10141  
1 1 1 -2  -7  21 o 72.623  2.7107 50997.76   3795.11   50572.86   5324.96   51436.39   5410.26   72.269  3.8290 72.883  3.8575 -0.6146011     5.435261  
1 1 1 -2  -7  22 o 104.264 3.2743 105074.30  6584.80   102365.30  9263.34   107841.30  9362.08   102.856 4.6757 105.580 4.6026 -2.724014      6.560982  
1 1 1 -2  -7  23 o 91.700  3.0434 81286.23   5382.08   86917.36   7564.48   75513.20   7659.21   94.785  4.1425 88.318  4.5055 6.467293       6.120443  
1 1 1 -2  -7  24 o 85.489  2.8503 70648.16   4699.16   72957.79   6785.65   68519.81   6513.90   86.828  4.0579 84.142  4.0203 2.686432       5.712209  
1 1 1 -2  -7  25 o 109.459 3.4310 115805.40  7243.69   106072.30  10385.62  125025.40  10108.26  104.683 5.1530 113.695 4.6133 -9.012314      6.916352  
1 1 1 -2  -7  26 o 62.370  3.5649 37684.82   4276.07   37684.82   4276.07   0.0000     0.0000    62.370  3.5649 ?       ?      0.000000       3.564945  
1 1 1 -2  -7  27 o 74.920  3.9308 54348.57   5667.39   0.0000     0.0000    54348.57   5667.39   ?       ?      74.920  3.9308 0.000000       3.930774  
1 1 1 -2  -7  28 o 107.970 3.3684 112675.10  7014.92   122095.40  9840.40   102941.30  10002.77  112.356 4.5445 103.128 5.0377 9.227440       6.784575  
1 1 1 -2  -7  29 o 17.413  2.4669 2986.35    806.392   2734.84    1125.14   3251.99    1156.33   16.508  3.6284 18.051  3.4426 -1.543653      5.001695  
1 1 1 -2  -7  30 o 35.093  1.7651 11921.78   1192.39   12886.66   1428.37   9703.57    2165.74   36.475  2.0358 31.492  3.6272 4.982618       4.159444  
1 1 1 -2  -7  31 o 35.386  1.8507 12123.76   1260.29   14072.36   2205.36   11178.80   1535.77   38.055  3.0257 33.943  2.3575 4.112118       3.835683  
1 1 1 -2  -6  1  o 216.204 5.7273 451680.91  23892.31  426720.50  33718.04  476852.19  33860.06  210.054 8.3284 222.084 7.9074 -12.02989      11.48434  
1 1 1 -2  -6  2  o 43.518  2.2675 18336.74   1899.08   18759.09   2655.92   17894.90   2716.50   43.964  3.1490 42.922  3.3025 1.041458       4.563237  
1 1 1 -2  -6  3  o 117.119 3.5199 132570.70  7952.38   131885.20  11196.99  133268.41  11296.38  116.763 4.9770 117.374 4.9950 -0.6110458     7.051237  
1 1 1 -2  -6  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -6  5  o 51.076  2.3515 25243.92   2313.30   26378.01   3237.08   24060.27   3307.05   52.166  3.2290 49.797  3.4603 2.369247       4.732891  
1 1 1 -2  -6  6  o 123.381 3.6422 147121.00  8668.89   141118.00  12208.03  153226.59  12311.95  120.776 5.2465 125.868 5.0754 -5.091362      7.299732  
1 1 1 -2  -6  7  o 260.440 6.7619 655403.38  33981.36  618890.19  48000.43  692088.88  48113.58  252.975 9.8439 267.558 9.3258 -14.58224      13.55995  
1 1 1 -2  -6  8  f 27.243  2.1213 7209.83    1107.23   6716.47    1543.98   7732.17    1588.70   26.189  3.1136 28.142  2.9679 -1.952278      4.301480  
1 1 1 -2  -6  9  o 167.309 4.6051 270500.09  14865.38  274697.69  20964.12  266255.09  21082.02  168.542 6.4527 165.923 6.5924 2.619553       9.224771  
1 1 1 -2  -6  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -6  11 o 153.621 6.0598 228233.00  17942.60  228233.00  17942.60  0.0000     0.0000    153.621 6.0598 ?       ?      0.000000       6.059778  
1 1 1 -2  -6  12 o 366.241 13.220 1296879.00 93352.48  0.0000     0.0000    1296879.00 93352.48  ?       ?      366.241 13.220 0.000000       13.22032  
1 1 1 -2  -6  13 o 123.717 3.6465 147922.91  8702.75   141883.59  12241.40  154094.50  12374.77  121.104 5.2466 126.224 5.0869 -5.119667      7.307753  
1 1 1 -2  -6  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -6  15 o 175.839 4.7852 298781.31  16234.59  277066.81  22896.94  320733.41  23021.92  169.246 7.0206 182.134 6.5559 -12.88779      9.605614  
1 1 1 -2  -6  16 o 122.096 3.7575 144084.00  8849.33   145227.00  12932.91  143077.80  12134.86  122.515 5.4800 121.617 5.1785 0.8985443      7.539709  
1 1 1 -2  -6  17 o 163.104 4.7922 257101.20  15078.61  257989.50  20032.86  255940.09  22902.92  163.332 6.3632 162.641 7.3104 0.6908417      9.691847  
1 1 1 -2  -6  18 o 125.724 3.7029 152761.91  8980.94   151564.80  12645.53  153980.20  12757.13  125.175 5.2427 126.170 5.2470 -0.9950409     7.417337  
1 1 1 -2  -6  19 o 59.031  3.5826 33771.85   4065.02   0.0000     0.0000    33771.85   4065.02   ?       ?      59.031  3.5826 0.000000       3.582643  
1 1 1 -2  -6  20 o 148.976 4.2012 214476.00  12074.86  206775.59  17018.68  222281.91  17134.78  146.211 6.0402 151.610 5.8633 -5.399094      8.417978  
1 1 1 -2  -6  21 o 120.192 3.5922 139618.00  8328.64   136549.80  11726.11  142741.59  11831.54  118.807 5.1228 121.479 5.0543 -2.671539      7.196433  
1 1 1 -2  -6  22 o 193.292 5.2157 361028.69  19451.71  376336.31  27449.89  345588.81  27568.25  197.287 7.2168 189.031 7.5670 8.256027       10.45669  
1 1 1 -2  -6  23 o 92.870  3.0555 83372.64   5472.64   79603.03   7689.05   87242.79   7790.91   90.689  4.4034 94.957  4.2593 -4.268539      6.126300  
1 1 1 -2  -6  24 o 61.963  2.2781 37123.54   2721.41   39893.97   3514.06   32972.22   4301.58   64.214  2.8407 58.309  3.8414 5.905167       4.777660  
1 1 1 -2  -6  25 o 46.678  3.2787 21142.75   2936.75   21142.75   2936.75   0.0000     0.0000    46.678  3.2787 ?       ?      0.000000       3.278662  
1 1 1 -2  -6  26 o 44.799  3.3406 19487.08   2869.33   0.0000     0.0000    19487.08   2869.33   ?       ?      44.799  3.3406 0.000000       3.340563  
1 1 1 -2  -6  27 o 103.384 3.2699 103309.20  6520.37   110475.70  9146.78   95904.66   9297.46   106.871 4.4415 99.542  4.8511 7.329086       6.577221  
1 1 1 -2  -6  28 o 31.485  1.7891 9603.28    1083.40   8995.63    1300.17   10983.66   1959.63   30.441  2.2271 33.588  3.0544 -3.147240      3.780119  
1 1 1 -2  -6  29 o 23.651  1.8149 5433.03    822.620   5845.43    1454.20   5238.96    997.572   24.401  3.1601 23.183  2.2567 1.217466       3.883147  
1 1 1 -2  -6  30 o 50.020  2.4053 24215.22   2316.66   27832.97   3211.58   20290.68   3344.99   53.598  3.1162 45.680  3.8269 7.917435       4.935103  
1 1 1 -2  -6  31 o 73.691  2.7299 52507.86   3878.28   52689.91   5391.03   52312.57   5583.46   73.772  3.7968 73.498  3.9481 0.2733078      5.477538  
1 1 1 -2  -5  1  o 155.104 4.3365 232479.50  12976.81  204605.59  18296.98  260691.00  18407.49  145.419 6.5319 164.207 5.8138 -18.78777      8.744465  
1 1 1 -2  -5  2  o 82.887  2.8738 66420.03   4593.15   73663.84   6461.68   59021.64   6530.26   87.258  3.8439 78.061  4.3490 9.197449       5.804268  
1 1 1 -2  -5  3  o 140.402 4.0114 190501.20  10865.67  178297.59  15329.01  202824.41  15404.01  135.759 5.8606 144.826 5.5176 -9.066574      8.049269  
1 1 1 -2  -5  4  o 63.943  2.5361 39542.71   3125.50   35321.26   4387.81   43890.80   4453.15   60.362  3.7830 67.332  3.4360 -6.969631      5.110529  
1 1 1 -2  -5  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -5  6  o 262.061 9.6644 664040.81  48827.34  0.0000     0.0000    664040.81  48827.34  ?       ?      262.061 9.6644 0.000000       9.664413  
1 1 1 -2  -5  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -5  8  o 137.602 3.9524 182982.91  10492.29  187152.41  14790.62  178759.00  14886.52  139.109 5.5165 135.942 5.6829 3.167038       7.920005  
1 1 1 -2  -5  9  o 161.230 6.3123 251394.80  19616.62  251394.80  19616.62  0.0000     0.0000    161.230 6.3123 ?       ?      0.000000       6.312317  
1 1 1 -2  -5  10 o 184.002 4.9815 327161.50  17685.16  327037.19  24949.07  327286.91  25072.58  183.900 7.0379 183.969 7.0702 -0.6906128E-01 9.976026  
1 1 1 -2  -5  11 o 292.155 7.5037 824734.88  42301.71  760951.19  59751.16  888829.12  59896.39  280.506 11.052 303.223 10.243 -22.71692      15.06852  
1 1 1 -2  -5  12 o 242.539 6.3330 568407.88  29638.12  543215.81  41840.72  593778.81  41988.93  237.008 9.1585 247.822 8.7873 -10.81425      12.69230  
1 1 1 -2  -5  13 o 198.995 5.3379 382647.19  20495.09  399324.91  28916.45  365811.81  29052.90  203.225 7.3801 194.484 7.7508 8.740784       10.70234  
1 1 1 -2  -5  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -5  15 o 290.884 10.617 818121.12  59542.39  818121.12  59542.39  0.0000     0.0000    290.884 10.617 ?       ?      0.000000       10.61710  
1 1 1 -2  -5  16 o 96.191  4.4351 89535.36   8216.82   0.0000     0.0000    89535.36   8216.82   ?       ?      96.191  4.4351 0.000000       4.435147  
1 1 1 -2  -5  17 o 186.178 5.0450 334945.19  18122.40  346952.81  25569.28  322824.91  25689.04  189.426 7.0016 182.700 7.2955 6.726074       10.11171  
1 1 1 -2  -5  18 o 106.804 3.3217 110253.70  6843.05   115769.00  9625.18   104616.80  9730.74   109.400 4.5658 103.975 4.8595 5.425705       6.667931  
1 1 1 -2  -5  19 o 57.719  3.5575 32291.20   3946.19   0.0000     0.0000    32291.20   3946.19   ?       ?      57.719  3.5575 0.000000       3.557503  
1 1 1 -2  -5  20 o 110.764 3.4008 118579.30  7266.05   119744.50  10224.10  117390.30  10328.17  111.257 4.7695 110.152 4.8671 1.105400       6.814515  
1 1 1 -2  -5  21 o 105.913 3.3086 108422.60  6759.11   111607.90  9510.00   105171.00  9608.41   107.411 4.5952 104.254 4.7851 3.157829       6.634231  
1 1 1 -2  -5  22 o 94.290  3.0706 85939.54   5583.95   81944.13   7822.55   90090.55   7973.42   92.015  4.4150 96.496  4.2893 -4.481178      6.155518  
1 1 1 -2  -5  23 o 40.912  2.3085 16214.08   1816.59   16275.03   2535.49   16149.79   2603.97   40.927  3.2342 40.760  3.3372 0.1670723      4.647274  
1 1 1 -2  -5  24 o 60.180  3.5191 35090.82   4072.14   35090.82   4072.14   0.0000     0.0000    60.180  3.5191 ?       ?      0.000000       3.519141  
1 1 1 -2  -5  25 o 94.264  4.4042 85987.50   7995.32   0.0000     0.0000    85987.50   7995.32   ?       ?      94.264  4.4042 0.000000       4.404169  
1 1 1 -2  -5  26 o 51.804  1.9767 25951.29   1973.94   29460.67   2452.20   19491.66   3326.93   55.188  2.3059 44.760  3.8873 10.42746       4.519743  
1 1 1 -2  -5  27 o 69.751  2.6487 47046.40   3561.43   44706.80   4970.68   49514.41   5105.27   67.937  3.8038 71.513  3.7093 -3.575447      5.312984  
1 1 1 -2  -5  28 o 27.715  3.0841 7508.76    1622.79   7508.76    1622.79   0.0000     0.0000    27.715  3.0841 ?       ?      0.000000       3.084116  
1 1 1 -2  -5  29 o 65.127  3.7398 41091.66   4683.89   0.0000     0.0000    41091.66   4683.89   ?       ?      65.127  3.7398 0.000000       3.739772  
1 1 1 -2  -5  30 f 54.872  2.4545 29132.11   2594.42   30373.61   3595.52   27783.56   3747.31   55.986  3.3407 53.516  3.6476 2.469135       4.946218  
1 1 1 -2  -5  31 o 63.410  2.5660 38888.79   3135.84   37727.32   4348.09   40147.69   4526.79   62.402  3.6236 64.377  3.6561 -1.975269      5.147600  
1 1 1 -2  -4  1  o 96.934  3.1475 90826.66   5884.40   85621.14   8267.13   96172.23   8377.58   94.055  4.5650 99.703  4.3615 -5.648849      6.313622  
1 1 1 -2  -4  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -4  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -4  4  o 115.813 4.9712 129752.10  11092.65  0.0000     0.0000    129752.10  11092.65  ?       ?      115.813 4.9712 0.000000       4.971189  
1 1 1 -2  -4  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -4  6  o 185.865 7.1379 334068.59  25573.60  0.0000     0.0000    334068.59  25573.60  ?       ?      185.865 7.1379 0.000000       7.137929  
1 1 1 -2  -4  7  o 264.871 6.8751 677890.38  35137.78  653900.62  49644.02  701974.00  49740.78  260.041 9.9035 269.455 9.5739 -9.414642      13.77457  
1 1 1 -2  -4  8  o 290.370 7.4931 814686.88  41983.50  813813.31  59323.61  815563.38  59423.78  290.117 10.606 290.428 10.613 -0.3119507     15.00391  
1 1 1 -2  -4  9  o 201.311 5.3804 391600.50  20898.93  383550.31  29504.84  399706.31  29606.51  199.154 7.6858 203.316 7.5534 -4.162216      10.77617  
1 1 1 -2  -4  10 o 314.971 11.441 959211.31  69474.54  959211.31  69474.54  0.0000     0.0000    314.971 11.441 ?       ?      0.000000       11.44055  
1 1 1 -2  -4  11 o 305.826 11.124 904321.88  65590.55  904321.88  65590.55  0.0000     0.0000    305.826 11.124 ?       ?      0.000000       11.12401  
1 1 1 -2  -4  12 o 265.101 9.7645 679532.31  49905.51  0.0000     0.0000    679532.31  49905.51  ?       ?      265.101 9.7645 0.000000       9.764516  
1 1 1 -2  -4  13 o 220.107 8.2246 468461.50  34899.04  468461.50  34899.04  0.0000     0.0000    220.107 8.2246 ?       ?      0.000000       8.224589  
1 1 1 -2  -4  14 o 310.274 11.302 930821.00  67608.38  0.0000     0.0000    930821.00  67608.38  ?       ?      310.274 11.302 0.000000       11.30191  
1 1 1 -2  -4  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -4  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -4  17 o 188.444 5.0824 343145.91  18479.09  330424.59  26073.13  355985.59  26194.04  184.840 7.3186 191.876 7.0810 -7.035965      10.18346  
1 1 1 -2  -4  18 o 40.102  3.2898 15632.87   2525.42   0.0000     0.0000    15632.87   2525.42   ?       ?      40.102  3.2898 0.000000       3.289828  
1 1 1 -2  -4  19 o 105.748 3.2962 108085.50  6723.26   107117.30  9456.71   109075.10  9560.39   105.221 4.6654 106.180 4.6738 -0.9587250     6.603797  
1 1 1 -2  -4  20 o 121.179 3.6100 141919.70  8438.81   140435.00  11880.21  143431.59  11989.09  120.489 5.1173 121.770 5.1095 -1.281311      7.231448  
1 1 1 -2  -4  21 o 100.945 3.2342 98494.39   6296.76   97860.30   8928.38   99121.88   8881.72   100.565 4.6095 101.215 4.5555 -0.6499329     6.480735  
1 1 1 -2  -4  22 o 135.834 3.9400 178313.59  10324.78  199597.09  14547.33  156710.41  14656.17  143.677 5.2517 127.254 5.9805 16.42346       7.959050  
1 1 1 -2  -4  23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -4  24 o 90.691  3.0200 79507.45   5281.87   84772.98   7412.49   74076.20   7528.23   93.607  4.1104 87.473  4.4713 6.134727       6.073537  
1 1 1 -2  -4  25 f 137.611 3.9731 183006.00  10547.71  192492.70  14842.48  173327.20  14992.07  141.085 5.4578 133.852 5.8136 7.233749       7.974019  
1 1 1 -2  -4  26 o 33.717  2.2142 11025.02   1433.81   10498.68   1993.79   11588.76   2063.42   32.819  3.1857 34.501  3.1309 -1.682056      4.466703  
1 1 1 -2  -4  27 o 167.285 4.6323 270424.09  14950.85  284793.91  21046.57  255785.91  21242.17  171.620 6.3612 162.615 6.7789 9.004471       9.296143  
1 1 1 -2  -4  28 o 44.154  2.3000 18876.02   1954.49   17849.54   2707.47   19993.04   2824.36   42.868  3.2957 45.387  3.2436 -2.519119      4.624122  
1 1 1 -2  -4  29 o 73.125  2.7141 51704.54   3826.22   53562.80   5330.35   49729.23   5495.63   74.386  3.7224 71.653  3.9872 2.732521       5.454711  
1 1 1 -2  -4  30 f 55.925  2.4625 30258.80   2653.00   30256.31   3674.14   30261.52   3834.82   55.872  3.4215 55.867  3.5730 0.4661560E-02  4.947060  
1 1 1 -2  -4  31 o 28.977  2.2727 8157.65    1261.63   8366.54    1736.37   7924.05    1836.24   29.270  3.1198 28.443  3.4109 0.8268318      4.622474  
1 1 1 -2  -3  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -3  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -3  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -3  4  o 62.038  2.5202 37224.84   3013.12   41618.75   4246.17   32768.15   4276.40   65.565  3.3647 58.128  3.8308 7.437263       5.098674  
1 1 1 -2  -3  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -3  6  o 188.958 7.2391 345277.69  26368.03  0.0000     0.0000    345277.69  26368.03  ?       ?      188.958 7.2391 0.000000       7.239125  
1 1 1 -2  -3  7  o 80.203  2.8017 62187.91   4332.76   57421.28   6093.37   67062.68   6162.10   77.005  4.1123 83.249  3.8432 -6.243996      5.628631  
1 1 1 -2  -3  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -3  9  o 98.105  3.1336 93029.70   5929.31   89055.84   8346.58   97078.17   8424.58   95.929  4.5180 100.173 4.3653 -4.243538      6.282398  
1 1 1 -2  -3  10 o 250.836 6.5434 607958.31  31670.35  598348.50  44733.48  617615.69  44843.99  248.755 9.3283 252.739 9.2030 -3.983444      13.10387  
1 1 1 -2  -3  11 o 195.022 5.2485 367519.91  19749.49  388334.50  27864.59  346508.81  27995.87  200.411 7.2112 189.278 7.6748 11.13310       10.53109  
1 1 1 -2  -3  12 o 314.046 11.404 953582.88  69050.10  953582.88  69050.10  0.0000     0.0000    314.046 11.404 ?       ?      0.000000       11.40416  
1 1 1 -2  -3  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -3  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -3  15 o 318.577 11.586 981303.50  71162.66  0.0000     0.0000    981303.50  71162.66  ?       ?      318.577 11.586 0.000000       11.58595  
1 1 1 -2  -3  16 o 153.174 6.0595 226908.09  17889.24  226908.09  17889.24  0.0000     0.0000    153.174 6.0595 ?       ?      0.000000       6.059467  
1 1 1 -2  -3  17 o 112.899 3.4265 123192.00  7462.13   112057.00  10499.62  134556.41  10607.29  107.607 5.0667 117.954 4.6657 -10.34749      6.887717  
1 1 1 -2  -3  18 o 56.873  2.4519 31290.53   2686.67   28893.71   3764.90   33777.58   3835.11   54.584  3.5915 59.048  3.3772 -4.464214      4.929974  
1 1 1 -2  -3  19 o 78.016  2.7825 58846.19   4185.52   58728.07   5875.97   58967.86   5963.44   77.889  3.9190 78.045  3.9696 -0.1566925     5.578202  
1 1 1 -2  -3  20 o 122.549 3.6369 145144.50  8597.92   142024.30  12104.51  148321.70  12214.84  121.167 5.1849 123.832 5.1187 -2.664719      7.285911  
1 1 1 -2  -3  21 o 267.835 6.9733 693151.38  36038.41  727364.88  50900.52  658761.31  51031.75  274.289 9.6240 260.998 10.144 13.29193       13.98282  
1 1 1 -2  -3  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -3  23 o 55.383  2.4364 29675.04   2599.52   30218.09   3635.50   29106.92   3718.47   55.839  3.3872 54.789  3.5331 1.049316       4.894522  
1 1 1 -2  -3  24 o 76.173  2.7555 56101.37   4046.85   57191.37   5667.58   54967.59   5780.29   76.865  3.8301 75.344  3.9868 1.521095       5.528487  
1 1 1 -2  -3  25 o 113.413 3.4650 124316.10  7580.31   132484.09  10646.83  115919.10  10795.07  117.039 4.7201 109.447 5.1215 7.591896       6.964880  
1 1 1 -2  -3  26 o 56.349  2.4507 30718.20   2660.49   32070.05   3705.85   29280.41   3821.83   57.533  3.3499 54.947  3.6218 2.585316       4.933444  
1 1 1 -2  -3  27 o 179.850 6.9728 312804.09  24172.77  0.0000     0.0000    312804.09  24172.77  ?       ?      179.850 6.9728 0.000000       6.972845  
1 1 1 -2  -3  28 f 16.034  2.3220 2534.01    698.081   3367.88    967.799   1629.62    1007.89   18.467  2.8015 12.895  3.7942 5.572452       4.716357  
1 1 1 -2  -3  29 o 13.817  2.3759 1895.93    611.129   1862.21    842.290   1933.42    888.060   13.615  3.2489 13.873  3.3523 -0.2586622     4.668299  
1 1 1 -2  -3  30 o 57.574  2.4817 32067.41   2752.83   31388.51   3811.11   32808.04   3980.61   56.908  3.4845 58.181  3.5598 -1.272747      4.981328  
1 1 1 -2  -2  1  o 85.097  2.9450 70007.86   4832.49   70007.86   4832.49   0.0000     0.0000    85.097  2.9450 ?       ?      0.000000       2.944982  
1 1 1 -2  -2  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -2  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -2  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -2  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -2  6  o 118.154 5.0365 135045.80  11465.98  0.0000     0.0000    135045.80  11465.98  ?       ?      118.154 5.0365 0.000000       5.036541  
1 1 1 -2  -2  7  o 235.702 8.7602 537186.81  39806.25  537186.81  39806.25  0.0000     0.0000    235.702 8.7602 ?       ?      0.000000       8.760218  
1 1 1 -2  -2  8  o 139.291 3.9873 187499.59  10714.67  186285.30  15113.71  188726.59  15192.26  138.781 5.6509 139.689 5.6432 -0.9082184     7.986163  
1 1 1 -2  -2  9  f 145.194 5.8453 203892.91  16356.69  0.0000     0.0000    203892.91  16356.69  ?       ?      145.194 5.8453 0.000000       5.845272  
1 1 1 -2  -2  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -2  11 o 225.836 5.9523 492820.31  25937.72  488975.31  36617.36  496692.31  36745.93  224.873 8.4468 226.644 8.4099 -1.771378      11.91949  
1 1 1 -2  -2  12 o 220.165 8.2264 468709.31  34915.91  468709.31  34915.91  0.0000     0.0000    220.165 8.2264 ?       ?      0.000000       8.226386  
1 1 1 -2  -2  13 o 110.647 3.3905 118327.40  7236.35   129048.80  10171.37  107339.00  10297.29  115.515 4.5685 105.311 5.0781 10.20362       6.830650  
1 1 1 -2  -2  14 o 108.888 3.3518 114596.50  7040.00   120969.60  9896.67   108068.10  10016.53  111.834 4.5921 105.676 4.9216 6.157112       6.731216  
1 1 1 -2  -2  15 o 54.152  3.4382 28429.72   3577.04   0.0000     0.0000    28429.72   3577.04   ?       ?      54.152  3.4382 0.000000       3.438187  
1 1 1 -2  -2  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -2  17 o 33.521  2.2201 10897.67   1429.10   8252.99    1999.36   13660.26   2043.45   29.007  3.6497 37.505  2.8425 -8.497967      4.626039  
1 1 1 -2  -2  18 o 55.360  2.4384 29650.65   2600.59   32820.64   3644.09   26360.62   3712.45   58.210  3.2546 52.117  3.7128 6.092861       4.937359  
1 1 1 -2  -2  19 o 67.459  2.6100 44007.91   3393.83   46686.52   4767.83   41256.70   4832.01   69.442  3.5672 65.252  3.8516 4.190475       5.249732  
1 1 1 -2  -2  20 o 122.944 5.1441 146208.00  12186.74  146208.00  12186.74  0.0000     0.0000    122.944 5.1441 ?       ?      0.000000       5.144135  
1 1 1 -2  -2  21 o 138.600 5.6615 185801.30  15121.88  0.0000     0.0000    185801.30  15121.88  ?       ?      138.600 5.6615 0.000000       5.661464  
1 1 1 -2  -2  22 o 209.101 5.5840 422495.91  22528.87  442892.31  31791.27  401920.50  31930.44  214.027 7.7041 203.857 8.1268 10.16985       11.19811  
1 1 1 -2  -2  23 o 132.434 3.8562 169498.70  9852.02   176835.50  13865.65  162017.80  14001.06  135.223 5.3200 129.412 5.6156 5.810974       7.735419  
1 1 1 -2  -2  24 o 138.262 3.9790 184741.30  10613.28  189181.80  14934.26  180210.20  15085.76  139.862 5.5401 136.492 5.7359 3.370071       7.974497  
1 1 1 -2  -2  25 o 149.970 4.2310 217347.00  12241.60  218961.20  17226.45  215700.20  17399.33  150.469 5.9398 149.338 6.0455 1.130661       8.475237  
1 1 1 -2  -2  26 o 79.260  2.8114 60736.71   4296.47   64898.38   5999.58   56355.64   6155.69   81.893  3.8039 76.280  4.1948 5.612999       5.662671  
1 1 1 -2  -2  27 o 65.762  3.7264 41893.00   4713.14   0.0000     0.0000    41893.00   4713.14   ?       ?      65.762  3.7264 0.000000       3.726374  
1 1 1 -2  -2  28 o 62.058  2.5272 37248.83   3022.47   38003.84   4193.75   36432.80   4359.93   62.639  3.4805 61.314  3.6993 1.325264       5.079216  
1 1 1 -2  -2  29 o 35.358  2.2142 12118.89   1504.31   11830.72   2070.16   12441.30   2189.68   34.865  3.1071 35.752  3.2054 -0.8866501     4.464179  
1 1 1 -2  -2  30 o 120.698 3.6246 140797.00  8439.08   148915.80  11813.61  132336.70  12059.50  124.087 4.9396 116.946 5.3539 7.141022       7.284496  
1 1 1 -2  -1  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -1  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -1  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -1  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -1  5  o 113.809 3.4593 125185.90  7594.35   119901.50  10727.37  130495.40  10752.75  111.320 5.0026 116.152 4.8040 -4.831665      6.935762  
1 1 1 -2  -1  6  o 69.270  3.7132 46465.47   4949.20   46465.47   4949.20   0.0000     0.0000    69.270  3.7132 ?       ?      0.000000       3.713242  
1 1 1 -2  -1  7  o 71.819  2.6625 49873.97   3686.40   45620.96   5188.20   54210.52   5238.89   68.623  3.9313 74.839  3.6356 -6.216179      5.354726  
1 1 1 -2  -1  8  o 174.082 4.7663 292841.69  16008.69  304849.31  22598.03  280745.09  22681.61  177.559 6.6017 170.372 6.9079 7.186508       9.555176  
1 1 1 -2  -1  9  o 193.880 5.2149 363230.00  19508.20  368137.00  27545.90  358292.31  27631.83  195.119 7.3232 192.484 7.4474 2.635117       10.44476  
1 1 1 -2  -1  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -1  11 o 85.521  2.8833 70703.41   4755.22   61066.96   6675.18   80632.44   6775.75   79.405  4.3698 91.300  3.8516 -11.89483      5.824930  
1 1 1 -2  -1  12 o 190.241 5.1076 349719.50  18747.94  325958.19  26442.62  373737.59  26585.15  183.578 7.4742 196.611 7.0129 -13.03247      10.24909  
1 1 1 -2  -1  13 o 65.347  2.5573 41296.71   3221.07   45955.61   4507.58   36435.26   4604.52   68.904  3.3979 61.303  3.9097 7.600910       5.179933  
1 1 1 -2  -1  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  -1  15 o 115.312 3.4819 128513.30  7745.09   133414.20  10896.52  123509.10  11010.79  117.446 4.8144 112.983 5.0591 4.462181       6.983805  
1 1 1 -2  -1  16 o 151.145 6.0361 220942.59  17583.39  0.0000     0.0000    220942.59  17583.39  ?       ?      151.145 6.0361 0.000000       6.036057  
1 1 1 -2  -1  17 o 94.638  4.3139 86662.56   7863.61   86662.56   7863.61   0.0000     0.0000    94.638  4.3139 ?       ?      0.000000       4.313908  
1 1 1 -2  -1  18 o 71.454  2.6668 49369.69   3673.49   47717.68   5151.07   51079.40   5240.28   70.194  3.8142 72.635  3.7484 -2.440987      5.347795  
1 1 1 -2  -1  19 o 81.127  3.9762 63704.78   6210.67   63704.78   6210.67   0.0000     0.0000    81.127  3.9762 ?       ?      0.000000       3.976205  
1 1 1 -2  -1  20 o 181.483 7.0055 318507.69  24507.11  0.0000     0.0000    318507.69  24507.11  ?       ?      181.483 7.0055 0.000000       7.005546  
1 1 1 -2  -1  21 o 45.266  2.3035 19836.85   2007.09   20051.13   2805.06   19612.04   2873.08   45.455  3.2162 44.944  3.3339 0.5115547      4.632349  
1 1 1 -2  -1  22 o 134.856 3.9083 175754.00  10167.84  186018.50  14315.39  165303.59  14444.47  138.693 5.3547 130.714 5.7360 7.978622       7.846927  
1 1 1 -2  -1  23 o 38.107  2.2363 14070.00   1638.51   14989.60   2284.93   13096.54   2350.88   39.283  3.0354 36.675  3.3564 2.608036       4.525388  
1 1 1 -2  -1  24 o 85.985  2.9182 71474.26   4838.91   69697.51   6774.53   73324.98   6914.10   84.858  4.1464 87.044  4.1248 -2.186401      5.848677  
1 1 1 -2  -1  25 o 85.575  2.9136 70793.94   4808.03   71363.70   6723.00   70197.46   6878.83   85.872  4.0655 85.160  4.1956 0.7124557      5.842185  
1 1 1 -2  -1  26 o 45.946  2.3189 20436.33   2050.97   23716.37   2844.59   16885.08   2959.86   49.469  2.9915 41.651  3.7188 7.817619       4.772691  
1 1 1 -2  -1  27 o 114.602 3.4751 126935.40  7682.21   127141.30  10758.31  126721.20  10973.45  114.644 4.8703 114.450 4.9767 0.1945038      6.963241  
1 1 1 -2  -1  28 o 22.115  2.1780 4768.44    918.145   4875.65    1259.66   4646.93    1341.07   22.269  3.0056 21.690  3.3059 0.5795059      4.468002  
1 1 1 -2  -1  29 o 63.109  2.5399 38520.02   3089.28   37246.16   4278.16   39907.99   4465.67   62.003  3.5882 64.186  3.6172 -2.182869      5.095018  
1 1 1 -2  -1  30 o 8.8156  2.7395 744.648    515.454   998.902    734.676   498.153    723.379   10.290  3.2806 8.5142  3.2167 1.775427       4.594532  
1 1 1 -2  0   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  0   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  0   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  0   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  0   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  0   6  o 130.474 3.8051 164520.20  9577.72   162171.59  13529.14  166879.80  13560.80  129.481 5.4225 131.353 5.3571 -1.872086      7.622409  
1 1 1 -2  0   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  0   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  0   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  0   10 o 113.436 3.4449 124366.30  7537.92   130262.10  10617.04  118373.50  10703.94  116.050 4.7473 110.606 5.0242 5.443993       6.912283  
1 1 1 -2  0   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  0   12 o 81.923  2.8288 64882.75   4468.81   66589.57   6263.78   63113.44   6377.46   82.950  3.9212 80.742  4.1034 2.208145       5.675711  
1 1 1 -2  0   13 f 224.816 5.9085 488375.50  25630.52  455576.81  36170.33  521453.91  36324.21  217.038 8.6468 232.243 8.1113 -15.20503      11.85583  
1 1 1 -2  0   14 o 71.761  2.6468 49792.74   3661.75   43277.45   5128.57   56568.06   5229.92   66.828  3.9920 76.457  3.5517 -9.629234      5.343296  
1 1 1 -2  0   15 o 223.678 5.9103 483449.59  25508.38  493250.00  36007.84  473576.50  36141.14  225.862 8.2691 221.298 8.4722 4.563995       11.83878  
1 1 1 -2  0   16 o 177.734 4.8565 305256.91  16653.84  327259.19  23492.28  283029.00  23612.36  183.978 6.6228 171.055 7.1637 12.92282       9.756002  
1 1 1 -2  0   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  0   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  0   19 o 67.708  2.6038 44332.40   3398.33   46647.98   4760.77   41926.76   4852.48   69.414  3.5634 65.782  3.8363 3.631462       5.235914  
1 1 1 -2  0   20 o 81.398  2.8347 64055.72   4449.23   65112.45   6241.64   62964.07   6343.94   82.022  3.9520 80.647  4.0866 1.374397       5.684937  
1 1 1 -2  0   21 o 66.767  2.5929 43110.23   3336.94   44660.48   4673.56   41497.98   4766.09   67.914  3.5759 65.447  3.7871 2.467514       5.208574  
1 1 1 -2  0   22 o 67.689  2.6056 44307.47   3399.68   43936.26   4756.31   44695.23   4861.16   67.355  3.6704 67.933  3.7195 -0.5783005     5.225614  
1 1 1 -2  0   23 o 71.555  2.6672 49508.73   3679.29   49171.50   5143.99   49861.98   5264.73   71.262  3.7510 71.758  3.8127 -0.4967194     5.348534  
1 1 1 -2  0   24 o 59.901  2.4902 34706.79   2874.36   36585.85   4005.66   32712.19   4126.98   61.461  3.3879 58.087  3.6982 3.374081       5.015405  
1 1 1 -2  0   25 o 81.011  2.8365 63447.86   4430.77   68213.89   6186.15   58427.39   6349.13   83.963  3.8251 77.671  4.2490 6.291580       5.717101  
1 1 1 -2  0   26 o 88.770  2.9754 76176.25   5093.59   80101.23   7110.70   72039.65   7299.87   90.989  4.0568 86.263  4.3964 4.726295       5.982163  
1 1 1 -2  0   27 o 81.813  2.8488 64709.86   4494.12   66646.77   6258.22   62647.46   6457.78   82.986  3.9160 80.439  4.1713 2.546974       5.721421  
1 1 1 -2  0   28 o 31.185  2.1898 9436.95    1310.40   10666.67   1800.08   8050.58    1911.29   33.115  2.8422 28.658  3.5278 4.456354       4.530266  
1 1 1 -2  0   29 o 40.023  2.2667 15517.27   1744.83   15501.11   2389.00   15535.73   2554.43   39.945  3.1217 39.972  3.3396 -0.2724075E-01 4.571394  
1 1 1 -2  1   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  1   2  o 38.755  2.2395 14551.04   1668.96   12647.44   2360.49   16453.91   2360.04   36.028  3.4341 41.171  2.9886 -5.143433      4.552427  
1 1 1 -2  1   3  o 21.332  2.1761 4439.64    883.918   3752.98    1236.91   5156.27    1263.62   19.429  3.4215 22.923  2.9206 -3.494638      4.498523  
1 1 1 -2  1   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  1   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  1   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  1   7  o 66.859  2.5879 43227.98   3335.10   46809.16   4699.79   39595.28   4733.48   69.536  3.5111 63.920  3.8524 5.616802       5.212406  
1 1 1 -2  1   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  1   9  o 159.228 4.4214 245003.59  13582.87  236131.00  19168.38  253952.00  19250.04  156.249 6.3657 162.055 6.1621 -5.806137      8.859726  
1 1 1 -2  1   10 o 167.069 4.5940 269724.81  14808.21  258574.91  20893.25  280979.31  20991.05  163.507 6.6304 170.464 6.3876 -6.956924      9.206767  
1 1 1 -2  1   11 o 43.021  2.2499 17920.74   1862.81   19661.24   2596.01   16073.29   2674.59   45.024  3.0028 40.654  3.4388 4.369675       4.565336  
1 1 1 -2  1   12 o 179.059 4.8577 309822.91  16782.59  297531.09  23660.67  322268.59  23808.36  175.396 6.9992 182.562 6.7646 -7.165894      9.733883  
1 1 1 -2  1   13 o 39.113  2.2102 14819.43   1662.70   15469.21   2318.05   14130.84   2386.26   39.910  3.0302 38.114  3.2736 1.796093       4.460735  
1 1 1 -2  1   14 o 175.926 4.7845 299074.19  16240.25  279337.59  22900.73  319041.69  23034.22  169.941 6.9928 181.652 6.5769 -11.71094      9.599738  
1 1 1 -2  1   15 o 146.840 4.1567 208371.00  11775.72  218329.09  16593.59  198268.09  16713.83  150.259 5.7288 143.165 6.0589 7.093643       8.338429  
1 1 1 -2  1   16 o 66.549  3.6159 42891.28   4629.76   42891.28   4629.76   0.0000     0.0000    66.549  3.6159 ?       ?      0.000000       3.615917  
1 1 1 -2  1   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  1   18 o 45.327  3.2095 19938.02   2791.27   19938.02   2791.27   0.0000     0.0000    45.327  3.2095 ?       ?      0.000000       3.209481  
1 1 1 -2  1   19 o 69.845  2.6378 47172.21   3551.63   49983.21   4976.29   44253.70   5070.57   71.857  3.5974 67.585  3.9014 4.271591       5.306843  
1 1 1 -2  1   20 o 123.713 3.6632 147914.00  8742.23   153010.91  12302.81  142715.59  12424.86  125.779 5.0753 121.457 5.3100 4.322342       7.345344  
1 1 1 -2  1   21 o 152.379 4.2794 224383.09  12580.87  227423.30  17723.05  221295.09  17861.83  153.351 5.9960 151.262 6.1273 2.088669       8.572931  
1 1 1 -2  1   22 o 169.417 4.6665 277360.59  15253.19  288203.50  21493.10  266358.41  21650.30  172.642 6.4579 165.948 6.7698 6.693771       9.355963  
1 1 1 -2  1   23 o 74.361  2.7211 53465.65   3901.06   59808.29   5451.52   46809.20   5584.75   78.619  3.6001 69.499  4.1803 9.119240       5.516842  
1 1 1 -2  1   24 o 30.935  2.1695 9286.29    1287.93   9658.40    1783.14   8880.45    1862.24   31.487  2.9674 30.152  3.2494 1.335495       4.400432  
1 1 1 -2  1   25 o 88.368  2.9537 75487.13   5033.61   72870.93   7022.61   78251.41   7218.63   86.770  4.2033 89.925  4.1680 -3.155212      5.919481  
1 1 1 -2  1   26 o 102.799 3.2422 102143.10  6428.59   105362.60  8982.76   98763.00   9204.09   104.363 4.4672 101.023 4.7308 3.339546       6.506693  
1 1 1 -2  1   27 o 53.083  2.4061 27264.60   2460.19   30013.88   3396.32   24229.43   3568.54   55.662  3.1727 49.954  3.7259 5.708122       4.893696  
1 1 1 -2  1   28 o 67.464  2.6171 44014.27   3403.33   45486.85   4712.02   42408.27   4920.84   68.542  3.5721 66.158  3.8683 2.383286       5.265354  
1 1 1 -2  1   29 o 22.065  2.2461 4750.04    943.815   4953.09    1279.74   4507.89    1397.54   22.446  3.0296 21.326  3.5157 1.119425       4.640965  
1 1 1 -2  2   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  2   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  2   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  2   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  2   5  o 111.118 3.4175 119338.70  7325.08   113455.00  10316.43  125320.90  10402.57  108.283 4.9464 113.824 4.7427 -5.541611      6.852759  
1 1 1 -2  2   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  2   7  o 119.234 3.5694 137401.91  8209.90   136344.91  11580.53  138469.80  11640.81  118.720 5.0626 119.644 5.0494 -0.9237366     7.150254  
1 1 1 -2  2   8  o 118.617 3.5501 135981.20  8123.28   136998.50  11453.26  134951.41  11523.16  119.008 4.9945 118.111 5.0636 0.8970261      7.112321  
1 1 1 -2  2   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  2   10 o 109.811 3.3631 116546.20  7123.56   114670.20  10029.02  118456.50  10120.08  108.870 4.7817 110.657 4.7466 -1.787712      6.737591  
1 1 1 -2  2   11 o 225.325 8.4309 490937.50  36622.38  0.0000     0.0000    490937.50  36622.38  ?       ?      225.325 8.4309 0.000000       8.430901  
1 1 1 -2  2   12 o 161.915 4.4635 253341.70  13943.63  234818.00  19647.10  272140.09  19792.23  155.806 6.5442 167.768 6.1191 -11.96187      8.959299  
1 1 1 -2  2   13 o 125.524 3.6786 152274.20  8907.72   144194.41  12533.58  160520.70  12662.26  122.085 5.3288 128.833 5.0993 -6.747932      7.375617  
1 1 1 -2  2   14 o 102.257 3.2142 101067.30  6339.55   103325.40  8909.22   98751.14   9022.81   103.347 4.4745 101.022 4.6372 2.325249       6.443978  
1 1 1 -2  2   15 o 256.862 9.4617 637949.88  46854.91  637949.88  46854.91  0.0000     0.0000    256.862 9.4617 ?       ?      0.000000       9.461701  
1 1 1 -2  2   16 o 86.419  4.1642 72280.76   6929.29   0.0000     0.0000    72280.76   6929.29   ?       ?      86.419  4.1642 0.000000       4.164193  
1 1 1 -2  2   17 o 124.519 3.6724 149848.20  8821.45   151975.80  12415.72  147679.00  12535.98  125.350 5.1397 123.557 5.2657 1.793022       7.358335  
1 1 1 -2  2   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  2   19 o 40.379  2.2429 15792.20   1742.15   15410.66   2440.23   16188.82   2488.02   39.821  3.2000 40.822  3.1811 -1.000820      4.512142  
1 1 1 -2  2   20 o 55.865  2.4280 30192.75   2613.23   32076.08   3650.07   28212.29   3743.01   57.541  3.2985 53.932  3.6146 3.609184       4.893409  
1 1 1 -2  2   21 o 47.915  2.3203 22220.91   2140.65   22823.20   2984.94   21583.16   3071.59   48.511  3.2041 47.156  3.3956 1.355595       4.668634  
1 1 1 -2  2   22 o 128.983 3.7779 160782.70  9400.27   169451.41  13212.51  151896.80  13376.99  132.370 5.1785 125.300 5.5418 7.070618       7.584778  
1 1 1 -2  2   23 f 108.669 3.3404 114135.30  7002.00   109739.90  9809.92   118700.30  9997.38   106.499 4.7819 110.774 4.6838 -4.275208      6.693624  
1 1 1 -2  2   24 o 154.950 4.3344 232018.50  12957.43  233427.50  18211.29  230573.80  18440.00  155.362 6.0814 154.403 6.1967 0.9586334      8.682325  
1 1 1 -2  2   25 o 63.348  2.5264 38811.33   3084.59   36193.52   4277.16   41648.39   4452.67   61.115  3.6404 65.580  3.5288 -4.465202      5.069992  
1 1 1 -2  2   26 o 30.723  2.1825 9160.43    1286.51   11427.31   1768.64   6613.30    1874.78   34.296  2.6919 25.886  3.8688 8.409828       4.713148  
1 1 1 -2  2   27 o 29.420  2.1992 8404.33    1240.45   7913.96    1693.47   8972.01    1822.10   28.456  3.1333 30.318  3.1583 -1.861635      4.448864  
1 1 1 -2  2   28 o 36.436  2.2373 12867.53   1566.68   11217.38   2143.30   14760.83   2295.79   33.922  3.3139 38.977  3.0748 -5.054840      4.520680  
1 1 1 -2  3   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  3   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  3   3  o 91.054  3.0312 80145.42   5322.85   86315.63   7537.09   74006.02   7518.25   94.456  4.1419 87.431  4.4675 7.024200       6.092117  
1 1 1 -2  3   4  o 91.949  3.0488 81727.79   5406.43   81727.79   5406.43   0.0000     0.0000    91.949  3.0488 ?       ?      0.000000       3.048844  
1 1 1 -2  3   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  3   6  o 55.676  3.5118 30050.66   3756.65   0.0000     0.0000    30050.66   3756.65   ?       ?      55.676  3.5118 0.000000       3.511755  
1 1 1 -2  3   7  o 157.792 6.2594 240798.30  19036.32  0.0000     0.0000    240798.30  19036.32  ?       ?      157.792 6.2594 0.000000       6.259367  
1 1 1 -2  3   8  o 124.247 3.6681 149193.80  8791.94   144357.20  12380.57  154114.30  12487.48  122.157 5.2603 126.230 5.1332 -4.073433      7.349894  
1 1 1 -2  3   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  3   10 o 256.464 9.4750 635981.31  46847.80  0.0000     0.0000    635981.31  46847.80  ?       ?      256.464 9.4750 0.000000       9.475032  
1 1 1 -2  3   11 o 108.760 3.3482 114328.20  7024.09   124465.80  9868.72   103919.70  9999.69   113.444 4.5135 103.619 5.0119 9.824501       6.744740  
1 1 1 -2  3   12 f 202.244 5.4030 395239.50  21083.79  399153.41  29743.64  391286.69  29890.88  203.173 7.5939 201.154 7.7088 2.019272       10.82089  
1 1 1 -2  3   13 o 216.547 5.7332 453113.91  23955.09  449746.09  33809.26  456509.09  33946.38  215.663 8.1322 217.282 8.1041 -1.618790      11.48080  
1 1 1 -2  3   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  3   15 f 114.619 4.9321 127091.90  10891.94  0.0000     0.0000    127091.90  10891.94  ?       ?      114.619 4.9321 0.000000       4.932142  
1 1 1 -2  3   16 o 76.821  2.7475 57057.65   4069.51   60348.07   5705.27   53649.56   5806.40   78.966  3.7519 74.429  4.0549 4.537811       5.524381  
1 1 1 -2  3   17 o 97.340  3.1186 91585.74   5854.96   87883.55   8220.59   95397.24   8341.06   95.296  4.4794 99.300  4.3602 -4.004120      6.251049  
1 1 1 -2  3   18 o 36.950  3.1745 13280.65   2243.35   0.0000     0.0000    13280.65   2243.35   ?       ?      36.950  3.1745 0.000000       3.174535  
1 1 1 -2  3   19 o 175.755 6.7752 298718.69  22953.30  298718.69  22953.30  0.0000     0.0000    175.755 6.7752 ?       ?      0.000000       6.775177  
1 1 1 -2  3   20 o 98.271  3.1445 93346.23   5960.06   95892.20   8359.28   90713.76   8500.08   99.558  4.3583 96.818  4.5589 2.740036       6.306997  
1 1 1 -2  3   21 o 110.859 3.3976 118782.30  7265.48   124083.40  10191.12  113303.10  10360.87  113.263 4.6691 108.209 4.9712 5.054077       6.820125  
1 1 1 -2  3   22 o 120.681 3.5830 140753.09  8341.33   134491.09  11697.15  147232.09  11898.27  117.905 5.1495 123.380 5.0039 -5.474686      7.180307  
1 1 1 -2  3   23 o 118.864 3.5606 136548.30  8164.11   139682.80  11436.68  133291.30  11658.10  120.173 4.9385 117.377 5.1556 2.795692       7.139204  
1 1 1 -2  3   24 o 52.958  2.3787 27135.56   2426.57   24934.58   3351.43   29560.78   3518.02   50.699  3.4434 55.230  3.3135 -4.531086      4.778737  
1 1 1 -2  3   25 o 33.388  2.1852 10810.40   1401.25   10039.76   1919.32   11690.00   2050.53   32.092  3.1369 34.656  3.0963 -2.564167      4.407632  
1 1 1 -2  3   26 o 50.785  2.3673 24958.24   2315.35   20913.94   3177.86   29534.29   3380.33   46.402  3.5738 55.213  3.1837 -8.811474      4.786211  
1 1 1 -2  3   27 o 48.814  2.3627 23062.78   2220.72   21157.20   3054.75   25198.65   3234.06   46.684  3.4118 50.978  3.3028 -4.293087      4.748565  
1 1 1 -2  3   28 o 37.006  2.2558 13272.74   1604.52   12230.68   2188.90   14482.93   2358.88   35.443  3.2335 38.596  3.1932 -3.153828      4.544477  
1 1 1 -2  4   1  o 62.500  2.5581 37781.89   3081.06   42617.96   4375.01   33023.43   4339.76   66.347  3.4261 58.352  3.8730 7.994404       5.170906  
1 1 1 -2  4   2  o 76.544  2.7854 56649.16   4110.51   52684.99   5818.58   60598.54   5807.71   73.752  4.1014 79.128  3.8118 -5.375702      5.599177  
1 1 1 -2  4   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  4   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  4   5  o 45.116  3.2610 19756.86   2822.08   19756.86   2822.08   0.0000     0.0000    45.116  3.2610 ?       ?      0.000000       3.261011  
1 1 1 -2  4   6  o 131.920 3.8598 168187.41  9822.76   161936.41  13775.56  174653.30  14010.37  129.383 5.5259 134.381 5.4097 -4.997864      7.733069  
1 1 1 -2  4   7  o 85.474  2.9296 70627.40   4828.69   70188.19   6750.64   71087.55   6909.75   85.158  4.1170 85.700  4.1876 -0.5417023     5.872470  
1 1 1 -2  4   8  o 152.428 4.2836 224528.80  12597.05  222397.59  17731.93  226700.41  17899.09  151.641 6.0672 153.104 6.0656 -1.462296      8.579183  
1 1 1 -2  4   9  o 227.042 8.5038 498449.50  37220.21  0.0000     0.0000    498449.50  37220.21  ?       ?      227.042 8.5038 0.000000       8.503760  
1 1 1 -2  4   10 o 21.996  2.1079 4714.54    884.460   5932.60    1218.15   3356.44    1286.26   24.650  2.5979 18.309  3.7637 6.341730       4.573200  
1 1 1 -2  4   11 o 248.051 9.1977 594945.88  43984.19  0.0000     0.0000    594945.88  43984.19  ?       ?      248.051 9.1977 0.000000       9.197699  
1 1 1 -2  4   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  4   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  4   14 o 113.728 3.4434 125005.80  7554.13   123295.60  10614.53  126761.00  10753.13  112.893 4.8801 114.472 4.8753 -1.578621      6.898118  
1 1 1 -2  4   15 o 199.113 5.3252 383098.59  20458.63  372901.81  28856.81  393403.59  29009.53  196.368 7.6238 201.708 7.4600 -5.339905      10.66650  
1 1 1 -2  4   16 o 62.103  2.5038 37301.66   2996.72   32680.76   4181.07   42183.08   4297.32   58.055  3.7492 66.008  3.3824 -7.953114      5.049470  
1 1 1 -2  4   17 o 45.433  2.2917 19982.18   2004.27   16966.64   2782.68   23233.10   2889.25   41.773  3.4810 48.955  3.0715 -7.182419      4.642323  
1 1 1 -2  4   18 o 129.635 3.7735 162408.59  9436.93   155193.50  13269.01  169793.30  13424.00  126.659 5.4373 132.501 5.2565 -5.841606      7.562743  
1 1 1 -2  4   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  4   20 o 99.320  4.4323 95441.17   8480.12   95441.17   8480.12   0.0000     0.0000    99.320  4.4323 ?       ?      0.000000       4.432327  
1 1 1 -2  4   21 o 50.244  2.3488 24429.34   2272.74   26910.55   3148.65   21730.38   3283.90   52.700  3.1076 47.300  3.6225 5.399345       4.772816  
1 1 1 -2  4   22 o 49.198  2.3286 23424.25   2206.19   22263.53   3044.07   24708.49   3201.97   47.903  3.3109 50.477  3.3028 -2.574280      4.676587  
1 1 1 -2  4   23 o 56.055  2.4199 30397.35   2613.46   28205.29   3610.94   32808.84   3787.36   53.934  3.4855 58.192  3.3847 -4.258129      4.858485  
1 1 1 -2  4   24 o 52.026  2.3773 26190.45   2382.19   26865.29   3290.93   25447.61   3452.75   52.646  3.2527 51.216  3.5121 1.430477       4.786965  
1 1 1 -2  4   25 o 101.802 3.2207 100171.50  6323.87   99724.66   8828.20   100642.40  9063.02   101.525 4.5140 101.988 4.6134 -0.4625549     6.454408  
1 1 1 -2  4   26 o 10.338  2.5094 1073.56    495.882   1039.62    667.817   1115.26    740.343   10.334  3.1004 10.738  3.2736 -0.4045105     4.508717  
1 1 1 -2  4   27 o 20.043  2.2253 3926.73    846.830   3370.40    1154.33   4575.06    1246.13   18.394  3.3739 21.549  3.0820 -3.155239      4.569676  
1 1 1 -2  5   1  o 55.675  2.4471 29988.90   2624.70   38212.98   3708.88   21738.12   3714.90   62.833  3.0657 47.269  4.1103 15.56432       5.127737  
1 1 1 -2  5   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  5   3  o 138.503 5.6573 185542.09  15100.26  0.0000     0.0000    185542.09  15100.26  ?       ?      138.503 5.6573 0.000000       5.657314  
1 1 1 -2  5   4  o 75.653  2.7868 55340.39   4064.65   55340.39   4064.65   0.0000     0.0000    75.653  2.7868 ?       ?      0.000000       2.786822  
1 1 1 -2  5   5  o 103.797 3.2726 104136.30  6551.96   104136.30  6551.96   0.0000     0.0000    103.797 3.2726 ?       ?      0.000000       3.272645  
1 1 1 -2  5   6  o 20.675  2.1052 4170.29    828.859   4170.29    828.859   0.0000     0.0000    20.675  2.1052 ?       ?      0.000000       2.105242  
1 1 1 -2  5   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  5   8  o 200.748 7.6784 389706.91  29713.38  0.0000     0.0000    389706.91  29713.38  ?       ?      200.748 7.6784 0.000000       7.678422  
1 1 1 -2  5   9  o 145.228 4.1250 203822.00  11557.37  201832.70  16218.57  205874.30  16473.59  144.458 5.8255 145.899 5.8586 -1.440231      8.261900  
1 1 1 -2  5   10 o 63.584  2.5156 39100.10   3082.88   32877.81   4272.03   45861.66   4453.31   58.226  3.8203 68.835  3.3602 -10.60857      5.087724  
1 1 1 -2  5   11 o 74.253  3.7737 53376.32   5393.68   53376.32   5393.68   0.0000     0.0000    74.253  3.7737 ?       ?      0.000000       3.773699  
1 1 1 -2  5   12 o 134.082 5.5300 173892.70  14288.67  0.0000     0.0000    173892.70  14288.67  ?       ?      134.082 5.5300 0.000000       5.529977  
1 1 1 -2  5   13 o 294.756 10.782 840049.31  61271.18  0.0000     0.0000    840049.31  61271.18  ?       ?      294.756 10.782 0.000000       10.78194  
1 1 1 -2  5   14 o 165.039 4.5619 263211.69  14525.88  267977.31  20448.35  258357.20  20638.37  166.468 6.3724 163.441 6.5519 3.026901       9.139686  
1 1 1 -2  5   15 o 162.006 4.4860 253625.59  14021.57  250059.30  19737.28  257259.41  19923.01  160.798 6.3685 163.102 6.3372 -2.303345      8.984269  
1 1 1 -2  5   16 o 56.041  2.4212 30382.28   2614.19   26879.47   3633.58   34140.88   3763.91   52.638  3.5960 59.370  3.2957 -6.732319      4.877804  
1 1 1 -2  5   17 o 77.916  2.7630 58694.48   4150.90   54282.13   5791.49   63355.33   5952.33   74.869  4.0202 80.911  3.8201 -6.041885      5.545785  
1 1 1 -2  5   18 o 149.530 4.2084 216072.00  12140.70  212767.80  17064.65  219458.70  17276.39  148.321 5.9697 150.639 5.9503 -2.318558      8.428760  
1 1 1 -2  5   19 o 86.951  2.9242 73086.23   4903.38   71511.36   6838.14   74753.02   7034.88   85.958  4.1314 87.888  4.1565 -1.929893      5.860459  
1 1 1 -2  5   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  5   21 o 87.910  2.9467 74707.49   4995.63   74605.77   6959.12   74815.63   7175.63   87.803  4.1155 87.921  4.2386 -0.1178284     5.907877  
1 1 1 -2  5   22 o 35.283  2.1838 12066.79   1480.72   11112.59   2032.52   13145.99   2161.55   33.777  3.1523 36.769  3.0721 -2.992088      4.401649  
1 1 1 -2  5   23 o 79.033  2.7966 60389.23   4261.72   61415.20   5925.08   59289.51   6134.33   79.658  3.8631 78.253  4.0732 1.404640       5.613744  
1 1 1 -2  5   24 o 58.465  2.4745 33065.52   2787.57   32521.79   3857.78   33659.61   4032.46   57.931  3.4640 58.934  3.5596 -1.002560      4.966957  
1 1 1 -2  5   25 o 56.865  2.4628 31282.12   2698.12   31269.05   3729.65   31296.47   3908.04   56.803  3.4157 56.818  3.5798 -0.1489258E-01 4.947877  
1 1 1 -2  5   26 o 50.769  2.3825 24942.90   2329.43   22872.80   3208.69   27249.72   3387.17   48.548  3.4448 53.019  3.3248 -4.470913      4.787576  
1 1 1 -2  5   27 o 20.225  2.3237 4001.85    891.125   3758.05    1222.03   4278.71    1302.28   19.448  3.3760 20.786  3.3586 -1.338022      4.762085  
1 1 1 -2  6   1  o 140.058 4.0451 189574.41  10929.70  221320.80  15414.01  157472.00  15500.22  151.303 5.2833 127.547 6.3123 23.75562       8.231571  
1 1 1 -2  6   2  f 141.765 4.0655 194219.50  11119.01  201410.80  15717.90  187015.70  15731.43  144.314 5.6506 139.044 5.8717 5.270126       8.149020  
1 1 1 -2  6   3  o 120.379 3.6287 140054.09  8426.29   135211.09  11954.32  144836.50  11879.17  118.217 5.2493 122.369 5.0375 -4.152374      7.275402  
1 1 1 -2  6   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  6   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  6   6  o 58.652  2.4862 33277.27   2809.67   33277.27   2809.67   0.0000     0.0000    58.652  2.4862 ?       ?      0.000000       2.486152  
1 1 1 -2  6   7  o 184.528 5.0106 329037.31  17839.44  329037.31  17839.44  0.0000     0.0000    184.528 5.0106 ?       ?      0.000000       5.010613  
1 1 1 -2  6   8  o 168.680 4.6438 274952.91  15113.05  274952.91  15113.05  0.0000     0.0000    168.680 4.6438 ?       ?      0.000000       4.643773  
1 1 1 -2  6   9  o 115.636 3.4950 129236.60  7796.07   123655.70  10841.98  135211.59  11218.26  113.054 4.9780 118.231 4.9240 -5.176689      7.001892  
1 1 1 -2  6   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  6   11 o 40.919  2.2404 16216.28   1763.69   13213.63   2415.94   19642.38   2580.67   36.832  3.4361 45.003  2.9862 -8.170815      4.552405  
1 1 1 -2  6   12 o 323.291 11.768 1010559.00 73349.87  0.0000     0.0000    1010559.00 73349.87  ?       ?      323.291 11.768 0.000000       11.76797  
1 1 1 -2  6   13 o 111.725 3.4311 120645.90  7394.35   129490.20  10348.05  111418.40  10569.87  115.710 4.6402 107.297 5.1157 8.413162       6.906700  
1 1 1 -2  6   14 o 127.109 3.7497 156146.00  9194.44   167114.80  12895.96  144805.70  13112.53  131.457 5.0894 122.333 5.5648 9.123444       7.541143  
1 1 1 -2  6   15 o 299.197 7.6874 864970.88  44381.86  835396.81  62644.76  894773.88  62886.79  293.927 11.056 304.220 10.721 -10.29266      15.40011  
1 1 1 -2  6   16 o 108.409 3.3411 113590.40  6986.50   110723.00  9776.76   116582.70  9987.42   106.978 4.7441 109.778 4.7220 -2.800613      6.693554  
1 1 1 -2  6   17 o 133.767 3.8584 172926.20  9957.16   165004.50  13962.88  181123.00  14203.30  130.604 5.5486 136.852 5.3846 -6.247986      7.731804  
1 1 1 -2  6   18 o 96.251  3.1084 89549.86   5770.29   91751.55   8047.24   87219.80   8278.52   97.384  4.2894 94.932  4.5286 2.451309       6.237564  
1 1 1 -2  6   19 o 109.264 3.3643 115388.40  7090.62   117397.20  9906.24   113277.90  10153.63  110.164 4.6669 108.201 4.8716 1.962540       6.746281  
1 1 1 -2  6   20 o 142.105 4.0407 195149.80  11077.78  188413.59  15533.65  202121.09  15802.50  139.568 5.7756 144.568 5.6711 -5.000320      8.094390  
1 1 1 -2  6   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  6   22 o 69.231  2.6372 46348.45   3519.45   47433.13   4879.65   45172.44   5080.94   69.994  3.6223 68.287  3.8686 1.706429       5.299694  
1 1 1 -2  6   23 o 71.196  2.6635 49014.14   3655.75   45183.52   5066.90   53173.26   5279.69   68.297  3.8573 74.115  3.7004 -5.818489      5.345249  
1 1 1 -2  6   24 o 20.175  2.2687 3979.89    868.627   5173.66    1182.99   2583.34    1279.53   22.987  2.7173 16.052  4.1101 6.934782       4.927137  
1 1 1 -2  6   25 o 60.990  2.5349 35980.27   2979.17   36886.57   4125.58   34992.67   4306.62   61.709  3.4759 60.083  3.7299 1.625446       5.098460  
1 1 1 -2  6   26 o 14.974  2.3746 2218.40    663.765   1807.81    906.464   2693.08    974.652   13.432  3.4700 16.420  3.1885 -2.987843      4.712475  
1 1 1 -2  7   1  o 167.307 4.6169 270492.91  14903.11  265479.41  20986.10  275593.50  21167.43  165.682 6.5719 168.816 6.5049 -3.133987      9.246795  
1 1 1 -2  7   2  o 162.580 6.4156 255629.91  20103.87  0.0000     0.0000    255629.91  20103.87  ?       ?      162.580 6.4156 0.000000       6.415569  
1 1 1 -2  7   3  o 27.263  2.1482 7221.67    1121.92   5696.06    1581.10   8768.80    1592.22   24.035  3.5098 30.007  2.7792 -5.971626      4.476933  
1 1 1 -2  7   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  7   5  o 42.283  2.2898 17314.52   1862.80   17314.52   1862.80   0.0000     0.0000    42.283  2.2898 ?       ?      0.000000       2.289759  
1 1 1 -2  7   6  f 156.663 4.4141 237178.91  13341.51  237178.91  13341.51  0.0000     0.0000    156.663 4.4141 ?       ?      0.000000       4.414103  
1 1 1 -2  7   7  o 116.224 3.5191 130552.70  7889.70   130552.70  7889.70   0.0000     0.0000    116.224 3.5191 ?       ?      0.000000       3.519147  
1 1 1 -2  7   8  o 197.454 5.2966 376743.91  20179.01  376743.91  20179.01  0.0000     0.0000    197.454 5.2966 ?       ?      0.000000       5.296578  
1 1 1 -2  7   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  7   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  7   11 o 160.463 6.2743 249006.59  19405.77  249006.59  19405.77  0.0000     0.0000    160.463 6.2743 ?       ?      0.000000       6.274299  
1 1 1 -2  7   12 f 49.080  2.3734 23314.31   2242.94   25467.71   3063.82   20827.46   3292.51   51.262  3.1095 46.294  3.7139 4.968185       4.843714  
1 1 1 -2  7   13 o 70.478  2.6859 48033.09   3648.98   52095.88   5031.14   43524.04   5300.25   73.365  3.5616 67.011  4.1155 6.354126       5.442618  
1 1 1 -2  7   14 o 100.850 3.2000 98307.60   6224.52   93501.56   8652.58   103462.50  8961.14   98.297  4.5705 103.414 4.4977 -5.117393      6.412420  
1 1 1 -2  7   15 o 214.090 5.6799 442891.69  23463.01  434402.81  33000.60  451569.59  33365.81  211.949 8.0771 216.105 8.0087 -4.155838      11.37446  
1 1 1 -2  7   16 o 138.801 3.9814 186182.70  10661.26  183029.41  14910.95  189480.70  15249.35  137.562 5.6246 139.968 5.6531 -2.406158      7.974596  
1 1 1 -2  7   17 o 34.929  2.1923 11827.10   1471.37   10932.46   2002.46   12876.94   2169.20   33.502  3.1313 36.385  3.1171 -2.882710      4.418293  
1 1 1 -2  7   18 o 35.971  2.2179 12541.54   1533.23   13339.28   2093.70   11619.01   2251.52   37.050  2.9505 34.519  3.4224 2.531273       4.518662  
1 1 1 -2  7   19 o 85.620  2.9166 70868.76   4815.59   69277.43   6679.92   72590.66   6948.58   84.603  4.1006 86.604  4.1668 -2.000954      5.846149  
1 1 1 -2  7   20 o 121.412 3.6031 142464.20  8439.00   132609.59  11785.40  152833.91  12089.51  117.073 5.2258 125.710 4.9897 -8.636879      7.225401  
1 1 1 -2  7   21 o 46.439  2.3342 20877.11   2086.71   21951.62   2860.88   19655.59   3050.32   47.577  3.1311 44.978  3.5402 2.598568       4.726174  
1 1 1 -2  7   22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  7   23 o 64.692  3.5925 40536.16   4470.65   40536.16   4470.65   0.0000     0.0000    64.692  3.5925 ?       ?      0.000000       3.592506  
1 1 1 -2  7   24 o 19.381  2.2982 3677.99    843.464   3000.29    1149.34   4468.96    1241.68   17.310  3.5571 21.289  3.1121 -3.978472      4.726341  
1 1 1 -2  7   25 o 65.370  2.6261 41329.46   3308.49   44108.79   4576.26   38285.97   4788.80   67.495  3.5230 62.843  3.9661 4.652061       5.304850  
1 1 1 -2  7   26 o 27.716  2.2548 7466.77    1196.47   6330.88    1634.03   8779.70    1756.75   25.377  3.4213 29.996  3.0761 -4.619774      4.600859  
1 1 1 -2  8   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  8   2  o 105.852 3.3000 108298.60  6737.71   108009.60  9453.51   108597.00  9605.42   105.660 4.6442 105.945 4.7064 -0.2847519     6.612055  
1 1 1 -2  8   3  o 115.519 3.4963 128974.50  7790.87   122243.30  10964.13  135839.50  11072.57  112.402 5.0639 118.509 4.8483 -6.107079      7.010652  
1 1 1 -2  8   4  o 137.857 5.6290 183814.50  14954.47  183814.50  14954.47  0.0000     0.0000    137.857 5.6290 ?       ?      0.000000       5.628951  
1 1 1 -2  8   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  8   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  8   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  8   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  8   9  o 245.919 6.4298 584362.31  30510.20  584362.31  30510.20  0.0000     0.0000    245.919 6.4298 ?       ?      0.000000       6.429767  
1 1 1 -2  8   10 o 38.860  2.2030 14628.36   1646.50   14628.36   1646.50   0.0000     0.0000    38.860  2.2030 ?       ?      0.000000       2.202996  
1 1 1 -2  8   11 o 113.284 3.4435 124034.20  7524.87   124034.20  7524.87   0.0000     0.0000    113.284 3.4435 ?       ?      0.000000       3.443525  
1 1 1 -2  8   12 o 75.790  2.7237 55537.55   3980.14   55537.55   3980.14   0.0000     0.0000    75.790  2.7237 ?       ?      0.000000       2.723716  
1 1 1 -2  8   13 o 128.072 3.7362 158517.09  9230.92   158517.09  9230.92   0.0000     0.0000    128.072 3.7362 ?       ?      0.000000       3.736165  
1 1 1 -2  8   14 o 18.005  2.1085 3173.11    719.275   3173.11    719.275   0.0000     0.0000    18.005  2.1085 ?       ?      0.000000       2.108507  
1 1 1 -2  8   15 o 160.053 6.2555 247735.30  19298.19  247735.30  19298.19  0.0000     0.0000    160.053 6.2555 ?       ?      0.000000       6.255491  
1 1 1 -2  8   16 o 24.319  2.9641 5795.39    1363.36   5795.39    1363.36   0.0000     0.0000    24.319  2.9641 ?       ?      0.000000       2.964106  
1 1 1 -2  8   17 o 40.211  2.2654 15662.30   1752.07   16058.04   2384.85   15198.23   2582.56   40.665  3.0592 39.526  3.4168 1.139290       4.586205  
1 1 1 -2  8   18 o 57.229  2.4628 31683.13   2715.57   29487.20   3723.40   34178.52   3969.17   55.149  3.5143 59.393  3.4757 -4.243969      4.942719  
1 1 1 -2  8   19 f 22.935  2.1698 5124.67    949.627   5108.01    1284.59   5144.74    1410.12   22.805  2.9886 22.848  3.2905 -0.4301262E-01 4.445111  
1 1 1 -2  8   20 o 76.842  2.7757 57090.06   4112.32   53648.51   5687.27   60861.02   5953.23   74.432  3.9709 79.295  3.8995 -4.862526      5.565448  
1 1 1 -2  8   21 o 5.6809  2.2486 164.547    365.931   319.558    452.382   -128.8628  622.388   6.7654  2.5465 6.2761  2.7349 0.4893484      3.736894  
1 1 1 -2  8   22 o 62.439  3.5707 37768.94   4287.68   37768.94   4287.68   0.0000     0.0000    62.439  3.5707 ?       ?      0.000000       3.570663  
1 1 1 -2  8   23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  8   24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  8   25 o 18.623  2.2264 3396.85    784.898   3396.85    784.898   0.0000     0.0000    18.623  2.2264 ?       ?      0.000000       2.226409  
1 1 1 -2  9   1  o 36.799  2.1937 13122.70   1551.94   13525.49   2142.39   12677.95   2251.21   37.306  2.9989 36.087  3.2655 1.218689       4.433632  
1 1 1 -2  9   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  9   3  o 221.918 8.3395 476208.31  35677.07  0.0000     0.0000    476208.31  35677.07  ?       ?      221.918 8.3395 0.000000       8.339513  
1 1 1 -2  9   4  o 150.194 5.9592 218166.50  17250.82  218166.50  17250.82  0.0000     0.0000    150.194 5.9592 ?       ?      0.000000       5.959232  
1 1 1 -2  9   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  9   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  9   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  9   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  9   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  9   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  9   11 o 89.824  4.1624 78075.63   7200.81   78075.63   7200.81   0.0000     0.0000    89.824  4.1624 ?       ?      0.000000       4.162384  
1 1 1 -2  9   12 o 78.481  2.7759 59548.07   4200.58   59548.07   4200.58   0.0000     0.0000    78.481  2.7759 ?       ?      0.000000       2.775888  
1 1 1 -2  9   13 o 23.444  2.0933 5349.60    937.779   5349.60    937.779   0.0000     0.0000    23.444  2.0933 ?       ?      0.000000       2.093256  
1 1 1 -2  9   14 o 78.290  2.7661 59258.29   4175.59   59258.29   4175.59   0.0000     0.0000    78.290  2.7661 ?       ?      0.000000       2.766094  
1 1 1 -2  9   15 o 67.493  2.5893 44051.08   3368.73   44051.08   3368.73   0.0000     0.0000    67.493  2.5893 ?       ?      0.000000       2.589308  
1 1 1 -2  9   16 o 8.1294  2.1632 660.513    345.549   660.513    345.549   0.0000     0.0000    8.1294  2.1632 ?       ?      0.000000       2.163201  
1 1 1 -2  9   17 o 36.396  2.1822 12836.72   1526.77   12836.72   1526.77   0.0000     0.0000    36.396  2.1822 ?       ?      0.000000       2.182207  
1 1 1 -2  9   18 o 28.720  2.1318 8008.81    1173.98   8008.81    1173.98   0.0000     0.0000    28.720  2.1318 ?       ?      0.000000       2.131805  
1 1 1 -2  9   19 o 64.903  2.5575 40738.57   3199.31   40738.57   3199.31   0.0000     0.0000    64.903  2.5575 ?       ?      0.000000       2.557478  
1 1 1 -2  9   20 o 135.356 3.9103 177059.20  10210.85  177059.20  10210.85  0.0000     0.0000    135.356 3.9103 ?       ?      0.000000       3.910294  
1 1 1 -2  9   21 f 19.742  2.2522 3812.22    843.320   3812.22    843.320   0.0000     0.0000    19.742  2.2522 ?       ?      0.000000       2.252221  
1 1 1 -2  9   22 o 29.538  2.2163 8472.38    1255.06   8472.38    1255.06   0.0000     0.0000    29.538  2.2163 ?       ?      0.000000       2.216308  
1 1 1 -2  9   23 o 37.410  2.2616 13563.30   1626.31   13563.30   1626.31   0.0000     0.0000    37.410  2.2616 ?       ?      0.000000       2.261600  
1 1 1 -2  9   24 o 44.221  2.3345 18934.87   1986.56   18934.87   1986.56   0.0000     0.0000    44.221  2.3345 ?       ?      0.000000       2.334461  
1 1 1 -2  10  1  o 143.146 4.0764 198019.59  11257.44  196727.41  15806.42  199349.80  16036.95  142.620 5.7506 143.567 5.7960 -0.9471588     8.164790  
1 1 1 -2  10  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  10  3  o 229.313 8.5865 508471.50  37958.38  0.0000     0.0000    508471.50  37958.38  ?       ?      229.313 8.5865 0.000000       8.586507  
1 1 1 -2  10  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  10  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  10  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  10  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  10  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  10  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  10  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  10  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  10  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  10  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  10  14 o 86.209  4.1506 71929.49   6889.97   71929.49   6889.97   0.0000     0.0000    86.209  4.1506 ?       ?      0.000000       4.150635  
1 1 1 -2  10  15 o 33.328  3.1108 10819.11   1979.11   10819.11   1979.11   0.0000     0.0000    33.328  3.1108 ?       ?      0.000000       3.110811  
1 1 1 -2  10  16 o 83.693  2.8979 67716.75   4676.76   67716.75   4676.76   0.0000     0.0000    83.693  2.8979 ?       ?      0.000000       2.897897  
1 1 1 -2  10  17 o 39.548  2.2513 15151.37   1712.34   15151.37   1712.34   0.0000     0.0000    39.548  2.2513 ?       ?      0.000000       2.251303  
1 1 1 -2  10  18 o 54.606  2.4355 28849.75   2561.89   28849.75   2561.89   0.0000     0.0000    54.606  2.4355 ?       ?      0.000000       2.435481  
1 1 1 -2  10  19 o 51.583  3.4028 25804.76   3370.88   25804.76   3370.88   0.0000     0.0000    51.583  3.4028 ?       ?      0.000000       3.402821  
1 1 1 -2  10  20 o 78.864  2.8151 60133.36   4280.57   60133.36   4280.57   0.0000     0.0000    78.864  2.8151 ?       ?      0.000000       2.815059  
1 1 1 -2  10  21 o 53.688  2.4345 27889.35   2517.56   27889.35   2517.56   0.0000     0.0000    53.688  2.4345 ?       ?      0.000000       2.434496  
1 1 1 -2  10  22 o 67.265  2.6371 43756.88   3419.09   43756.88   3419.09   0.0000     0.0000    67.265  2.6371 ?       ?      0.000000       2.637138  
1 1 1 -2  10  23 o 31.587  2.2444 9682.93    1360.21   9682.93    1360.21   0.0000     0.0000    31.587  2.2444 ?       ?      0.000000       2.244427  
1 1 1 -2  11  1  o 192.047 5.1247 356389.69  18989.67  317455.31  26715.82  396148.81  26997.28  181.157 7.6536 202.430 6.9160 -21.27391      10.31541  
1 1 1 -2  11  2  o 202.155 7.6241 395172.59  29711.51  395172.59  29711.51  0.0000     0.0000    202.155 7.6241 ?       ?      0.000000       7.624109  
1 1 1 -2  11  3  o 161.663 6.3917 252756.00  19916.08  0.0000     0.0000    252756.00  19916.08  ?       ?      161.663 6.3917 0.000000       6.391741  
1 1 1 -2  11  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  11  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  11  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  11  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  11  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  11  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  11  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  11  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  11  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  11  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  11  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  11  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  11  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  11  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  11  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  11  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  11  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  11  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  11  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  2  o 159.945 4.4598 247217.50  13762.41  259991.00  19328.33  234081.70  19600.49  163.975 6.1143 155.561 6.5389 8.414063       8.952233  
1 1 1 -2  12  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  12  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  13  1  o 171.999 4.7226 285877.00  15672.00  287979.09  22000.97  283711.50  22329.81  172.569 6.6139 171.277 6.7641 1.291183       9.460238  
1 1 1 -2  13  2  o 114.869 3.4784 127528.50  7707.49   127227.30  10795.54  127841.70  11007.63  114.682 4.8856 114.956 4.9700 -0.2734528     6.969221  
1 1 1 -2  13  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  13  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  13  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  13  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  13  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  13  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  13  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  13  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  13  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  13  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  13  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  13  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  13  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  13  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  13  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  13  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  13  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  13  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  13  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  14  1  o 114.455 3.4675 126609.50  7655.57   120137.20  10699.08  133399.91  10958.82  111.431 4.9844 117.438 4.8424 -6.007431      6.949296  
1 1 1 -2  14  2  o 104.254 3.2812 105055.00  6598.11   111093.20  9232.70   98752.23   9432.79   107.168 4.4708 101.012 4.8496 6.156120       6.595989  
1 1 1 -2  14  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  14  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  14  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  14  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  14  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  14  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  14  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  14  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  14  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  14  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  14  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  14  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  14  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  14  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  14  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  14  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  14  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  14  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  15  1  o 81.859  2.8631 64783.22   4519.29   67667.66   6286.97   61699.14   6500.89   83.622  3.9039 79.823  4.2322 3.798126       5.757757  
1 1 1 -2  15  2  o 70.197  2.6581 47650.04   3596.92   45590.92   5018.22   49825.72   5158.30   68.608  3.8023 71.736  3.7363 -3.128479      5.330786  
1 1 1 -2  15  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  15  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  15  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  15  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  15  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  15  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  15  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  15  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  15  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  15  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  15  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  15  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  15  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  15  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  15  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  15  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  15  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  16  1  o 142.813 5.8188 197267.30  16014.79  0.0000     0.0000    197267.30  16014.79  ?       ?      142.813 5.8188 0.000000       5.818813  
1 1 1 -2  16  2  o 150.487 4.2675 218851.00  12389.94  234923.30  17452.71  202521.00  17592.16  155.870 5.8081 144.685 6.3112 11.18513       8.577009  
1 1 1 -2  16  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  16  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  16  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  16  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  16  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  16  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  16  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  16  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  16  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  16  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  16  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  16  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  16  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  16  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  16  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  16  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  17  1  o 123.176 3.6536 146633.30  8681.64   134687.50  12209.78  158848.59  12346.74  117.981 5.3729 128.163 4.9980 -10.18125      7.338078  
1 1 1 -2  17  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  17  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  17  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  17  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  17  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  17  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  17  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  17  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  17  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  17  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  17  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  17  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  17  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  17  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  17  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  18  1  o 152.552 4.3058 224896.30  12672.74  231316.80  17866.65  218395.59  17977.77  154.660 5.9932 150.263 6.2086 4.397110       8.629289  
1 1 1 -2  18  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  18  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  18  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  18  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  18  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  18  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  18  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  18  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  18  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  18  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  18  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  18  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  18  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  18  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  19  1  o 98.608  3.1898 93989.86   6066.37   94898.63   8531.52   93060.52   8627.56   99.035  4.4723 98.065  4.5682 0.9701996      6.392929  
1 1 1 -2  19  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  19  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  19  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  19  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  19  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  19  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  19  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  19  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  19  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  19  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  19  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  19  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  19  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  20  1  o 22.767  2.1907 5051.58    951.357   4888.26    1333.17   5221.04    1358.02   22.274  3.1902 23.042  3.1329 -0.7678261     4.471337  
1 1 1 -2  20  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  20  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  20  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  20  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  20  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  20  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  20  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  20  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  20  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  20  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  20  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  20  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  21  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  21  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  21  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  21  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  21  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  21  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  21  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  21  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  21  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  21  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  21  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  22  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  22  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  22  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  22  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  22  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  22  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  22  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  22  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  22  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  22  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  23  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  23  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  23  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  23  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  23  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  23  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  23  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  23  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  24  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  24  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  24  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  24  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  24  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  24  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  25  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  25  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  25  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  25  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -2  26  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -27 5  o 12.033  2.8087 1454.61    640.736   1213.33    897.021   1705.96    915.536   11.349  3.6257 13.078  3.5394 -1.729121      5.066914  
1 1 1 -1  -27 6  o 18.454  2.4829 3347.73    862.451   3667.44    1259.72   3065.66    1183.25   19.186  3.5299 17.495  3.6215 1.690720       5.057201  
1 1 1 -1  -27 7  o 14.179  2.9112 2012.99    770.445   3498.59    1225.80   1042.87    990.559   18.730  3.5180 10.999  3.8174 7.731319       5.191226  
1 1 1 -1  -27 8  o 15.647  2.6024 2427.62    758.755   2814.99    1133.02   2112.63    1021.68   16.753  3.6087 14.510  3.6499 2.242729       5.132673  
1 1 1 -1  -27 9  o 12.785  2.4975 1633.16    594.525   1988.81    858.645   1305.64    823.996   14.071  3.2285 11.562  3.4380 2.509116       4.716198  
1 1 1 -1  -27 10 o 18.372  2.4817 3318.51    858.006   4206.75    1268.28   2568.93    1165.09   20.616  3.2966 15.991  3.8244 4.624708       5.049077  
1 1 1 -1  -27 11 o 25.701  2.3985 6433.81    1176.72   7770.93    1748.65   5327.22    1590.79   28.179  3.2742 23.205  3.6719 4.974350       4.919645  
1 1 1 -1  -27 12 o 8.4157  2.8929 619.497    568.334   1065.26    1214.92   494.625    643.029   11.611  4.2077 8.2042  3.0465 3.407079       5.194819  
1 1 1 -1  -27 13 o 36.127  2.3028 12653.70   1598.23   15370.30   2289.90   10073.44   2231.69   39.784  3.0026 32.090  3.6668 7.693710       4.739317  
1 1 1 -1  -27 14 o 15.398  2.4272 2345.24    697.891   2007.95    983.900   2686.76    990.062   14.149  3.5943 16.394  3.2420 -2.244921      4.840391  
1 1 1 -1  -27 15 o 13.253  3.0536 1764.28    765.454   2520.08    1322.78   1383.78    938.560   15.881  4.2354 11.989  3.6917 3.891747       5.618452  
1 1 1 -1  -27 16 o 5.0835  2.1567 2.6230     367.832   -759.4448  896.126   157.036    403.379   6.5250  3.0180 5.8704  2.3486 0.6546035      3.824170  
1 1 1 -1  -27 17 o 32.571  2.0459 10284.38   1280.39   12779.18   1689.36   6916.80    1962.74   36.298  2.4238 26.472  3.9607 9.825739       4.643504  
1 1 1 -1  -27 18 o 6.2029  2.5343 126.763    480.862   -17.9367   975.850   173.165    552.611   8.2277  3.5026 6.7359  2.7299 1.491791       4.440745  
1 1 1 -1  -27 19 o 12.361  3.0872 1533.68    734.734   1785.87    1289.50   1412.45    894.060   13.724  4.3428 12.029  3.5822 1.695552       5.629580  
1 1 1 -1  -26 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -26 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -26 4  o 9.0693  3.0601 737.122    635.477   737.122    635.477   0.0000     0.0000    9.0693  3.0601 ?       ?      0.000000       3.060060  
1 1 1 -1  -26 5  o 24.291  2.3580 5751.16    1092.25   7027.39    1555.23   4509.01    1534.32   26.803  3.0593 21.279  3.8765 5.524607       4.938257  
1 1 1 -1  -26 6  o 9.4154  2.9147 851.112    584.131   1706.16    981.055   381.500    727.055   13.125  3.7078 8.1687  3.1888 4.956131       4.890394  
1 1 1 -1  -26 7  o 11.275  2.7188 1276.96    585.052   1703.69    923.973   991.369    755.885   13.075  3.5629 10.304  3.3318 2.771180       4.877995  
1 1 1 -1  -26 8  o 9.4183  2.5277 885.715    469.320   1115.24    686.743   684.581    642.866   10.663  3.1303 8.8896  3.0758 1.773683       4.388587  
1 1 1 -1  -26 9  o 5.5548  2.3038 67.522     405.314   44.864     891.807   73.421     455.024   8.0010  3.3746 5.8777  2.4397 2.123352       4.164109  
1 1 1 -1  -26 10 o 29.343  2.4312 8370.91    1365.34   12163.92   2056.56   5381.55    1825.74   35.362  3.0410 23.248  4.2219 12.11379       5.203093  
1 1 1 -1  -26 11 f 18.300  2.6000 3298.67    893.039   4447.83    1377.29   2465.06    1173.05   21.184  3.4878 15.670  3.8935 5.514140       5.227261  
1 1 1 -1  -26 12 o 4.1415  1.8339 -102.3013  290.245   -495.1209  963.139   -63.0646   304.396   7.2710  3.2714 4.3890  1.9126 2.881989       3.789446  
1 1 1 -1  -26 13 o 35.188  2.3808 12010.94   1608.35   14955.00   2347.84   9407.81    2207.72   39.230  3.1248 30.986  3.7667 8.244436       4.894082  
1 1 1 -1  -26 14 o 13.071  3.0114 1716.24    744.519   2232.95    1286.75   1456.20    912.836   15.017  4.2478 12.203  3.6160 2.813854       5.578460  
1 1 1 -1  -26 15 o 27.499  2.4759 7361.01    1300.82   11640.63   1961.10   3998.75    1738.25   34.594  2.9640 19.952  4.6048 14.64241       5.476208  
1 1 1 -1  -26 16 f 12.766  3.0965 1637.09    755.508   2396.91    1324.52   1270.66    919.819   15.522  4.2803 11.580  3.6683 3.941727       5.637160  
1 1 1 -1  -26 17 o 23.581  2.4867 5429.16    1115.42   7555.65    1689.40   3785.79    1485.14   27.788  3.2068 19.436  4.0866 8.352427       5.194555  
1 1 1 -1  -26 18 o 24.207  2.5079 5718.86    1155.44   8637.78    1751.40   3469.39    1537.50   29.749  3.0937 18.583  4.3598 11.16550       5.345913  
1 1 1 -1  -26 19 o 24.406  2.4707 5810.58    1148.48   7245.77    1743.03   4709.44    1526.76   27.182  3.3941 21.773  3.7673 5.409218       5.070757  
1 1 1 -1  -26 20 o 20.025  2.6921 3941.79    1014.73   6307.61    1586.03   2302.25    1320.33   25.342  3.3205 15.244  4.2997 10.09848       5.432587  
1 1 1 -1  -26 21 o 33.841  2.1275 11101.96   1383.40   12872.14   1858.70   8903.50    2071.39   36.414  2.6615 30.148  3.6308 6.266226       4.501762  
1 1 1 -1  -26 22 o 10.815  3.1903 1145.52    711.874   1288.14    1407.16   1096.46    825.270   12.628  4.5347 10.816  3.4799 1.812538       5.716055  
1 1 1 -1  -25 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -25 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -25 3  o 24.317  2.3075 5761.42    1070.67   5761.42    1070.67   0.0000     0.0000    24.317  2.3075 ?       ?      0.000000       2.307466  
1 1 1 -1  -25 4  o 16.549  2.4703 2702.84    765.377   2321.76    1019.73   3194.52    1158.27   15.202  3.5397 17.883  3.4791 -2.680662      4.963234  
1 1 1 -1  -25 5  o 7.2222  2.7316 356.664    521.997   0.0000     0.0000    356.664    521.997   ?       ?      7.2222  2.7316 0.000000       2.731648  
1 1 1 -1  -25 6  o 15.900  2.4868 2500.03    738.615   3844.84    1072.27   1285.75    1018.90   19.745  2.8983 11.804  3.8718 7.940294       4.836427  
1 1 1 -1  -25 7  o 57.316  2.5074 31782.06   2768.75   35169.32   3896.57   28327.77   3934.94   60.257  3.3618 54.030  3.7953 6.226650       5.070073  
1 1 1 -1  -25 8  o 10.891  2.9603 1182.61    638.815   2481.99    1047.35   412.849    806.124   15.722  3.5356 8.5727  3.3544 7.149060       4.873623  
1 1 1 -1  -25 9  o 16.401  2.6388 2663.09    807.439   4066.24    1259.09   1682.98    1052.31   20.255  3.3347 13.116  3.8814 7.139067       5.117231  
1 1 1 -1  -25 10 o 12.430  2.8865 1552.20    679.603   2290.36    1146.03   1151.83    844.019   15.118  3.8997 11.044  3.5157 4.074630       5.250499  
1 1 1 -1  -25 11 o 13.545  3.3275 1842.47    864.037   4668.26    1500.91   441.817    1056.69   21.682  3.7182 9.5736  3.8109 12.10865       5.324296  
1 1 1 -1  -25 12 o 6.4389  2.6681 93.719     542.934   1446.75    1076.60   -367.7437  628.739   12.404  3.9731 5.7827  2.6185 6.620838       4.758393  
1 1 1 -1  -25 13 o 43.435  2.4005 18273.14   2005.80   24595.28   2894.76   12434.46   2781.88   50.381  2.9886 35.648  4.1163 14.73234       5.086874  
1 1 1 -1  -25 14 o 42.932  2.4066 17853.45   1987.31   25107.75   2873.24   11200.11   2751.66   50.908  2.9350 33.783  4.3160 17.12449       5.219392  
1 1 1 -1  -25 15 o 34.051  2.3935 11250.97   1563.94   15697.08   2304.35   7454.04    2129.49   40.208  2.9890 27.477  4.1416 12.73088       5.107538  
1 1 1 -1  -25 16 o 65.983  2.6483 42108.29   3367.76   56118.82   4784.04   28344.52   4741.72   76.165  3.2600 53.985  4.5917 22.18073       5.631265  
1 1 1 -1  -25 17 o 45.238  2.4265 19817.66   2112.16   26687.16   3048.41   13474.74   2929.25   52.485  3.0203 37.124  4.1571 15.36077       5.138408  
1 1 1 -1  -25 18 o 10.571  3.0304 1103.24    650.597   955.724    1172.25   1168.91    782.108   11.217  4.1225 11.003  3.3667 0.2137308      5.322560  
1 1 1 -1  -25 19 o 26.456  2.4720 6817.40    1248.35   10576.59   1872.73   3811.25    1674.69   32.962  2.9739 19.477  4.5369 13.48450       5.424714  
1 1 1 -1  -25 20 o 5.7115  2.4391 -20.1686   475.858   -51.3788   1061.13   -12.3122   532.392   8.5164  3.6397 6.0701  2.5857 2.446267       4.464677  
1 1 1 -1  -25 21 o 30.020  2.4217 8758.50    1392.06   12123.43   2067.30   5967.05    1882.92   35.301  3.0627 24.525  4.1215 10.77558       5.134883  
1 1 1 -1  -25 22 o 26.848  2.4882 7020.26    1275.47   10402.77   1922.07   4358.77    1704.95   32.678  3.0821 20.856  4.3730 11.82158       5.349976  
1 1 1 -1  -25 23 o 24.181  2.5291 5707.80    1163.59   7689.02    1784.14   4241.38    1534.95   28.017  3.3646 20.607  4.0014 7.410809       5.227967  
1 1 1 -1  -25 24 o 25.073  2.5029 6130.85    1195.78   7965.50    1821.24   4740.66    1585.36   28.523  3.3714 21.828  3.9042 6.695045       5.158377  
1 1 1 -1  -24 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -24 2  o 21.065  3.5555 4402.77    1394.96   4402.77    1394.96   0.0000     0.0000    21.065  3.5555 ?       ?      0.000000       3.555549  
1 1 1 -1  -24 3  o 10.725  3.1566 1127.24    697.531   1127.24    697.531   0.0000     0.0000    10.725  3.1566 ?       ?      0.000000       3.156553  
1 1 1 -1  -24 4  o 30.986  2.3169 9323.14    1376.40   8432.08    1922.12   10260.95   1971.89   29.348  3.4577 32.442  3.1885 -3.094114      4.703404  
1 1 1 -1  -24 5  o 21.999  3.2659 4775.26    1345.49   0.0000     0.0000    4775.26    1345.49   ?       ?      21.999  3.2659 0.000000       3.265926  
1 1 1 -1  -24 6  o 32.462  3.1862 10273.44   1971.73   10273.44   1971.73   0.0000     0.0000    32.462  3.1862 ?       ?      0.000000       3.186157  
1 1 1 -1  -24 7  o 34.835  3.3361 11824.82   2216.89   11824.82   2216.89   0.0000     0.0000    34.835  3.3361 ?       ?      0.000000       3.336052  
1 1 1 -1  -24 8  o 27.033  2.3979 7112.13    1238.91   10330.92   1853.51   4512.72    1665.66   32.573  2.9795 21.246  4.2084 11.32716       5.156365  
1 1 1 -1  -24 9  o 24.610  2.4916 5907.96    1167.88   8728.05    1812.02   3904.07    1527.45   29.895  3.1877 19.738  4.1395 10.15715       5.224635  
1 1 1 -1  -24 10 f 26.726  2.4194 6953.77    1235.24   10930.85   1851.66   3764.63    1658.12   33.521  2.8884 19.358  4.5181 14.16348       5.362485  
1 1 1 -1  -24 11 f 54.251  2.5172 28480.14   2630.01   37826.41   3775.96   19673.55   3665.31   62.510  3.1379 44.935  4.2752 17.57524       5.303161  
1 1 1 -1  -24 12 o 39.777  2.3835 15332.52   1822.56   22707.68   2640.24   8619.07    2519.01   48.411  2.8365 29.531  4.5640 18.87986       5.373574  
1 1 1 -1  -24 13 o 43.737  2.3961 18526.94   2016.11   25267.52   2906.21   12273.50   2799.23   51.069  2.9594 35.407  4.1738 15.66156       5.116566  
1 1 1 -1  -24 14 f 39.544  2.3824 15153.94   1810.92   21069.06   2626.38   9793.03    2500.31   46.619  2.9320 31.568  4.2058 15.05118       5.126936  
1 1 1 -1  -24 15 f 5.5331  2.4832 -268.6323  551.107   1475.82    1116.52   -830.5375  633.679   12.557  4.0484 5.0066  2.3837 7.550597       4.698020  
1 1 1 -1  -24 16 o 10.443  3.2130 1050.34    711.132   2183.60    1277.73   541.777    855.951   14.865  4.2423 9.1238  3.4868 5.740858       5.491328  
1 1 1 -1  -24 17 o 57.834  2.5386 32360.00   2828.48   44015.61   4029.64   21040.37   3971.14   67.444  3.1021 46.464  4.4811 20.98021       5.450065  
1 1 1 -1  -24 18 o 39.353  2.1068 14997.03   1595.29   21389.53   2136.15   6935.98    2398.79   47.006  2.3607 26.380  4.8885 20.62565       5.428620  
1 1 1 -1  -24 19 o 35.453  1.9689 12174.13   1342.74   17499.67   2476.25   9956.06    1598.08   42.462  3.0398 32.004  2.6082 10.45828       4.005367  
1 1 1 -1  -24 20 o 20.823  2.5613 4250.04    1008.32   4639.91    1584.83   3984.89    1306.97   21.583  3.9476 20.022  3.5078 1.560863       5.280945  
1 1 1 -1  -24 21 o 19.115  2.7069 3598.53    971.342   4888.20    1546.71   2758.66    1248.18   22.196  3.7412 16.571  3.9554 5.625292       5.444380  
1 1 1 -1  -24 22 o 31.852  2.4068 9852.53    1469.52   13131.00   2176.38   7105.37    1992.24   36.746  3.0956 26.838  3.9628 9.908155       5.028605  
1 1 1 -1  -24 23 o 10.600  4.0880 695.468    1183.90   695.468    1183.90   0.0000     0.0000    10.600  4.0880 ?       ?      0.000000       4.087957  
1 1 1 -1  -24 24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -24 25 o 12.032  3.6754 1398.79    932.612   1786.46    1421.24   1105.63    1235.92   13.923  4.5732 11.768  4.2467 2.155120       6.240878  
1 1 1 -1  -23 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -23 2  o 16.307  2.3565 2620.97    720.607   2620.97    720.607   0.0000     0.0000    16.307  2.3565 ?       ?      0.000000       2.356454  
1 1 1 -1  -23 3  o 53.646  2.4794 27848.44   2561.72   19544.58   3564.32   36720.68   3684.29   44.796  4.1679 61.589  3.1076 -16.79278      5.198900  
1 1 1 -1  -23 4  o 34.498  2.3240 11543.88   1539.25   13075.86   2176.28   10010.35   2177.37   36.668  3.1023 31.998  3.5852 4.670425       4.741097  
1 1 1 -1  -23 5  o 12.817  2.4078 1638.38    574.123   1528.80    838.924   1734.90    787.388   12.392  3.4023 13.141  3.1447 -0.7488918     4.632967  
1 1 1 -1  -23 6  o 37.519  3.3098 13698.17   2373.61   13698.17   2373.61   0.0000     0.0000    37.519  3.3098 ?       ?      0.000000       3.309811  
1 1 1 -1  -23 7  o 19.164  2.5858 3610.75    932.606   5736.48    1434.07   2052.89    1227.67   24.170  3.1469 14.435  4.1706 9.735494       5.224620  
1 1 1 -1  -23 8  o 16.809  2.6550 2795.00    833.256   4454.96    1322.30   1701.66    1073.14   21.223  3.3361 13.199  3.9231 8.024610       5.149846  
1 1 1 -1  -23 9  o 32.952  2.3411 10537.57   1480.09   14843.18   2163.53   6749.86    2029.24   39.101  2.8855 26.116  4.1632 12.98499       5.065368  
1 1 1 -1  -23 10 o 16.401  2.7266 2667.28    833.308   3914.34    1336.10   1873.38    1066.06   19.824  3.6234 13.744  3.8589 6.079880       5.293366  
1 1 1 -1  -23 11 o 15.757  2.8246 2470.52    827.935   3852.75    1350.35   1637.92    1048.04   19.655  3.6931 12.966  3.8825 6.688719       5.358427  
1 1 1 -1  -23 12 o 54.182  2.4819 28406.44   2590.07   37443.96   3685.07   19582.98   3641.16   62.196  3.0776 44.832  4.2565 17.36336       5.252549  
1 1 1 -1  -23 13 o 26.388  2.4487 6781.62    1233.63   8923.17    1836.97   5022.42    1664.93   30.231  3.1947 22.472  3.9821 7.758436       5.105260  
1 1 1 -1  -23 14 o 48.444  2.4305 22717.98   2266.57   31325.88   3247.64   14543.65   3164.79   56.880  2.9667 38.568  4.3234 18.31242       5.243374  
1 1 1 -1  -23 15 o 31.432  2.3722 9594.04    1429.33   12037.42   2115.11   7540.39    1939.10   35.167  3.1476 27.697  3.7192 7.470221       4.872371  
1 1 1 -1  -23 16 o 65.703  2.6254 41750.34   3324.51   51998.21   4722.00   31677.93   4681.40   73.307  3.3442 57.117  4.2751 16.18956       5.427727  
1 1 1 -1  -23 17 o 76.958  2.7914 57263.61   4141.80   75541.09   5844.51   38824.06   5870.36   88.382  3.4307 63.224  4.8448 25.15860       5.936475  
1 1 1 -1  -23 18 o 50.831  2.4186 25006.02   2367.42   31025.95   3358.95   19063.68   3337.23   56.600  3.0846 44.257  3.9459 12.34307       5.008484  
1 1 1 -1  -23 19 o 15.731  2.9843 2469.11    873.474   4005.91    1430.57   1555.64    1102.93   20.033  3.8374 12.779  4.0127 7.253606       5.552295  
1 1 1 -1  -23 20 o 16.136  2.8854 2590.52    866.130   3422.39    1430.37   2108.93    1088.34   18.463  4.1166 14.520  3.8277 3.943559       5.621177  
1 1 1 -1  -23 21 o 29.992  3.5861 8810.10    2035.99   8810.10    2035.99   0.0000     0.0000    29.992  3.5861 ?       ?      0.000000       3.586082  
1 1 1 -1  -23 22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -23 23 o 17.330  3.1809 2991.94    1025.37   3203.73    1477.05   2794.94    1424.55   17.859  4.3283 16.709  4.3669 1.150137       6.148504  
1 1 1 -1  -23 24 f 11.376  3.6084 1225.17    889.802   1339.26    1321.07   1130.43    1203.82   12.568  4.4054 11.755  4.1974 0.8120966      6.084921  
1 1 1 -1  -23 25 o 28.838  2.2736 8080.36    1255.99   8793.88    1939.52   7565.02    1648.29   29.985  3.4099 27.816  3.1223 2.169277       4.623395  
1 1 1 -1  -23 26 o 12.886  3.4740 1657.01    884.054   1527.30    1234.58   1793.51    1266.52   12.907  4.2634 13.715  4.2991 -0.8072119     6.054637  
1 1 1 -1  -23 27 o 22.090  2.7490 4784.70    1147.44   4606.06    1595.74   4975.95    1651.12   21.497  3.9907 22.368  3.9676 -0.8706932     5.627397  
1 1 1 -1  -22 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -22 2  o 21.437  3.1762 4533.76    1275.17   4533.76    1275.17   0.0000     0.0000    21.437  3.1762 ?       ?      0.000000       3.176161  
1 1 1 -1  -22 3  o 21.803  2.3615 4644.17    978.480   5694.96    1419.40   3692.62    1350.71   24.084  3.1254 19.223  3.7733 4.861174       4.899539  
1 1 1 -1  -22 4  o 56.848  2.4977 31265.33   2735.35   33681.48   3857.58   28821.95   3879.26   58.962  3.4022 54.508  3.7072 4.454304       5.031762  
1 1 1 -1  -22 5  o 30.244  2.3091 8884.02    1338.52   13333.93   1920.94   4684.27    1866.16   37.062  2.7024 21.614  4.6114 15.44778       5.344905  
1 1 1 -1  -22 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -22 7  o 25.407  2.3717 6287.65    1150.28   9934.18    1709.68   3271.81    1554.82   31.953  2.7989 18.053  4.4808 13.89986       5.283092  
1 1 1 -1  -22 8  o 8.3562  2.8738 610.363    560.888   1775.97    1019.86   104.943    671.570   13.390  3.7797 7.1314  2.9623 6.258232       4.802210  
1 1 1 -1  -22 9  o 29.094  2.3347 8226.05    1300.78   10629.89   1916.76   6173.83    1771.04   33.040  3.0380 25.004  3.7860 8.035551       4.854178  
1 1 1 -1  -22 10 o 39.047  2.3423 14775.13   1758.12   19158.61   2540.05   10743.59   2435.95   44.444  2.9765 33.130  3.8808 11.31408       4.890858  
1 1 1 -1  -22 11 o 49.442  2.4250 23661.22   2308.41   32386.29   3297.62   15277.26   3232.52   57.838  2.9622 39.543  4.3022 18.29499       5.223372  
1 1 1 -1  -22 12 o 52.456  2.4662 26628.60   2491.37   39109.76   3552.59   14550.36   3494.77   63.576  2.9011 38.521  4.8018 25.05515       5.610167  
1 1 1 -1  -22 13 o 31.801  2.3621 9819.22    1440.32   12587.54   2127.44   7476.59    1957.05   35.973  3.0923 27.570  3.7747 8.402744       4.879625  
1 1 1 -1  -22 14 o 7.8536  2.7770 514.690    525.769   489.495    897.879   527.838    648.599   9.1274  3.5491 8.3399  3.0663 0.7874479      4.690235  
1 1 1 -1  -22 15 o 27.628  2.2885 7421.29    1210.09   7440.96    1754.36   7403.44    1671.32   27.555  3.3666 27.503  3.2067 0.5159760E-01  4.649410  
1 1 1 -1  -22 16 o 23.064  2.2258 5184.43    979.117   5636.40    1360.59   4698.97    1410.09   23.973  3.0047 21.791  3.4668 2.182024       4.587664  
1 1 1 -1  -22 17 o 5.3179  2.2235 42.707     381.961   -194.4310  516.685   328.472    567.191   5.4953  2.4393 7.3206  2.8279 -1.825253      3.734586  
1 1 1 -1  -22 18 o 42.674  1.8566 17617.51   1526.41   16581.46   2585.10   18172.08   1891.32   41.310  3.2669 43.322  2.2685 -2.011711      3.977301  
1 1 1 -1  -22 19 o 18.691  3.3132 3474.64    1152.18   3474.64    1152.18   0.0000     0.0000    18.691  3.3132 ?       ?      0.000000       3.313190  
1 1 1 -1  -22 20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -22 21 o 44.458  2.4368 19142.82   2084.18   22632.75   2955.24   15689.30   2939.78   48.309  3.1854 40.126  3.8405 8.183239       4.989642  
1 1 1 -1  -22 22 o 38.170  2.4007 14124.01   1760.67   15181.27   2480.36   13050.20   2499.69   39.515  3.2798 36.588  3.5836 2.927391       4.857922  
1 1 1 -1  -22 23 o 27.897  2.3006 7565.64    1228.41   8435.18    1904.19   6945.82    1607.67   29.357  3.4228 26.630  3.1894 2.727335       4.678446  
1 1 1 -1  -22 24 o 8.2031  3.3563 215.067    844.929   645.499    1347.87   -63.5645   1084.45   10.988  4.3260 8.5879  3.6751 2.399768       5.676363  
1 1 1 -1  -22 25 o 18.909  2.9720 3536.44    1049.53   3695.52    1471.93   3371.92    1496.90   19.198  4.0951 18.320  4.3044 0.8779068      5.941161  
1 1 1 -1  -22 26 o 12.733  3.4971 1613.87    886.130   710.927    1244.85   2541.39    1261.68   10.822  4.1870 15.922  4.0837 -5.100492      5.848724  
1 1 1 -1  -22 27 o 27.765  2.1365 7487.92    1136.80   8004.54    1599.10   6960.06    1616.40   28.642  2.9323 26.656  3.2041 1.986164       4.343378  
1 1 1 -1  -22 28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -21 1  f 30.360  2.2373 8948.37    1302.54   8948.37    1302.54   0.0000     0.0000    30.360  2.2373 ?       ?      0.000000       2.237306  
1 1 1 -1  -21 2  o 67.334  2.6703 43848.34   3465.52   45737.18   4854.93   41886.08   4948.37   68.725  3.6713 65.746  3.9151 2.979668       5.367107  
1 1 1 -1  -21 3  o 32.989  2.2531 10557.51   1426.81   11770.64   2009.52   9324.14    2026.21   34.783  3.0215 30.882  3.4567 3.901352       4.591089  
1 1 1 -1  -21 4  o 38.970  2.2876 14715.05   1714.08   14530.35   2414.69   14902.66   2433.57   38.654  3.2652 39.151  3.2478 -0.4970055     4.605456  
1 1 1 -1  -21 5  o 4.1467  1.8850 -207.3937  329.657   84.094     758.616   -275.2501  366.022   7.4927  3.1332 4.2549  1.9538 3.237736       3.692449  
1 1 1 -1  -21 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -21 7  o 74.793  2.7676 54089.99   3990.61   75813.98   5645.54   32396.11   5641.62   88.547  3.3073 57.696  5.1162 30.85064       6.092101  
1 1 1 -1  -21 8  o 69.627  2.6795 46881.05   3596.25   62679.08   5088.67   31117.77   5083.07   80.501  3.2801 56.574  4.6947 23.92735       5.727045  
1 1 1 -1  -21 9  o 25.675  2.4164 6421.90    1184.10   10499.55   1769.52   3115.47    1593.42   32.855  2.8160 17.643  4.6221 15.21185       5.412405  
1 1 1 -1  -21 10 o 41.619  2.3624 16779.75   1891.01   23855.85   2719.29   10153.46   2631.45   49.623  2.8495 32.135  4.3520 17.48831       5.201900  
1 1 1 -1  -21 11 o 39.542  2.3437 15150.91   1781.74   19444.73   2572.73   11193.39   2469.92   44.775  2.9925 33.829  3.8490 10.94580       4.875429  
1 1 1 -1  -21 12 o 38.916  2.2797 14673.66   1705.81   14772.38   2428.38   14577.51   2396.70   38.978  3.2558 38.720  3.2347 0.2579765      4.589485  
1 1 1 -1  -21 13 o 13.178  2.5235 1733.39    618.828   1420.61    855.063   2077.41    896.733   12.013  3.4835 14.381  3.2991 -2.367565      4.797734  
1 1 1 -1  -21 14 o 32.634  1.7782 10314.33   1116.45   8886.22    1325.38   13803.49   2071.66   30.250  2.2857 37.700  2.8669 -7.450293      3.666535  
1 1 1 -1  -21 15 o 41.324  2.2612 16538.92   1797.71   15797.61   2511.50   17317.81   2574.37   40.317  3.2533 42.230  3.1800 -1.912930      4.549281  
1 1 1 -1  -21 16 o 47.734  2.3277 22053.66   2139.32   23197.94   2993.67   20859.47   3058.27   48.911  3.1867 46.351  3.4411 2.559910       4.690007  
1 1 1 -1  -21 17 o 31.175  3.1101 9478.05    1847.53   9478.05    1847.53   0.0000     0.0000    31.175  3.1101 ?       ?      0.000000       3.110143  
1 1 1 -1  -21 18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -21 19 o 50.688  2.0757 24850.54   2027.61   23058.16   2538.84   28007.11   3369.20   48.792  2.7050 53.757  3.2607 -4.965519      4.236605  
1 1 1 -1  -21 20 o 32.354  2.2754 10157.98   1412.69   10419.39   1980.83   9887.39    2015.30   32.695  3.1772 31.826  3.3281 0.8691292      4.601133  
1 1 1 -1  -21 21 f 35.313  2.3427 12094.01   1588.60   12491.55   2307.55   11735.86   2190.27   35.808  3.3767 34.705  3.3079 1.103344       4.726981  
1 1 1 -1  -21 22 o 29.155  2.2219 8255.53    1241.61   13015.35   2082.23   5629.38    1546.66   36.593  2.9720 23.899  3.4509 12.69413       4.554285  
1 1 1 -1  -21 23 o 33.660  2.4255 10996.90   1566.12   11690.29   2213.00   10301.21   2216.66   34.633  3.3505 32.464  3.5959 2.169399       4.914927  
1 1 1 -1  -21 24 o 47.038  2.4323 21421.77   2202.01   21303.18   3096.60   21543.08   3131.94   46.844  3.4471 47.107  3.4670 -0.2629890     4.889061  
1 1 1 -1  -21 25 o 14.401  3.3520 2083.42    914.682   2320.47    1318.71   1863.63    1269.79   15.296  4.2910 13.921  4.2953 1.374903       6.071426  
1 1 1 -1  -21 26 o 24.706  2.3146 5945.66    1091.49   6281.09    1544.60   5611.08    1542.61   25.299  3.2354 23.860  3.4476 1.438953       4.727998  
1 1 1 -1  -21 27 o 23.275  2.6948 5300.94    1188.93   4060.69    1661.30   6603.10    1702.26   20.116  4.3991 25.917  3.4896 -5.800661      5.615147  
1 1 1 -1  -21 28 o 30.286  2.2512 8906.06    1307.30   8718.16    1680.12   9194.37    2081.22   29.903  2.9476 30.649  3.5838 -0.7459240     4.640277  
1 1 1 -1  -20 1  o 96.696  4.4749 90478.16   8333.70   90478.16   8333.70   0.0000     0.0000    96.696  4.4749 ?       ?      0.000000       4.474864  
1 1 1 -1  -20 2  o 29.868  2.2478 8663.08    1287.05   9840.84    1809.81   7457.95    1830.70   31.784  2.9833 27.568  3.5187 4.216173       4.613172  
1 1 1 -1  -20 3  f 28.468  2.2149 7873.00    1208.15   5913.98    1704.10   9852.74    1713.09   24.470  3.7233 31.819  2.8169 -7.348959      4.668858  
1 1 1 -1  -20 4  o 71.265  3.7980 49178.92   5208.23   49178.92   5208.23   0.0000     0.0000    71.265  3.7980 ?       ?      0.000000       3.798023  
1 1 1 -1  -20 5  o 41.999  2.3029 17084.07   1860.74   22486.66   2617.71   11566.18   2645.49   48.174  2.8261 34.370  4.0641 13.80428       4.950161  
1 1 1 -1  -20 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -20 7  o 13.045  2.9064 1708.41    713.455   3036.85    1172.76   927.877    898.939   17.413  3.6062 10.419  3.6353 6.993638       5.120612  
1 1 1 -1  -20 8  o 65.241  2.6086 41165.07   3280.10   53206.41   4645.79   29196.33   4631.76   74.159  3.2518 54.810  4.4131 19.34903       5.481707  
1 1 1 -1  -20 9  o 91.454  3.0472 80851.20   5374.36   103916.20  7586.69   57617.56   7614.37   103.670 3.7958 77.075  5.1450 26.59473       6.393699  
1 1 1 -1  -20 10 o 87.675  2.9457 74308.18   4980.54   74393.63   7016.72   74221.41   7070.69   87.676  4.1559 87.572  4.1930 0.1035461      5.903623  
1 1 1 -1  -20 11 o 26.670  2.1902 6914.79    1118.15   5535.39    1558.21   8379.08    1605.44   23.686  3.5127 29.317  2.8724 -5.631138      4.537611  
1 1 1 -1  -20 12 o 57.246  2.4387 31700.94   2689.94   28921.54   3772.81   34574.65   3836.28   54.610  3.5974 59.745  3.3382 -5.135288      4.907631  
1 1 1 -1  -20 13 o 15.719  2.4294 2442.01    713.731   2304.53    986.258   2593.17    1034.18   15.148  3.4490 16.081  3.4344 -0.9338284     4.867313  
1 1 1 -1  -20 14 o 55.761  2.4225 30080.01   2602.46   27710.38   3649.13   32532.76   3712.57   53.452  3.5553 57.949  3.3315 -4.496895      4.872226  
1 1 1 -1  -20 15 o 68.734  3.6827 45750.17   4870.59   45750.17   4870.59   0.0000     0.0000    68.734  3.6827 ?       ?      0.000000       3.682699  
1 1 1 -1  -20 16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -20 17 o 74.896  2.6080 54231.10   3766.42   48773.13   5068.30   60962.76   5628.70   70.974  3.7106 79.372  3.6821 -8.397942      5.227493  
1 1 1 -1  -20 18 f 23.580  1.7267 5397.69    780.841   6399.36    1115.08   4433.92    1093.78   25.643  2.2753 21.255  2.7275 4.388195       3.551914  
1 1 1 -1  -20 19 o 21.067  1.8403 4318.09    741.219   5361.92    1062.17   3327.26    1034.85   23.444  2.3789 18.320  3.0308 5.123878       3.852905  
1 1 1 -1  -20 20 o 32.923  1.8475 10499.15   1169.97   10235.44   2010.79   10634.13   1438.54   32.394  3.2584 33.108  2.2635 -0.7141991     3.967411  
1 1 1 -1  -20 21 o 75.834  2.7832 55604.63   4069.11   72893.92   5756.02   38332.45   5753.17   86.817  3.4399 62.825  4.7777 23.99226       5.887194  
1 1 1 -1  -20 22 o 24.432  2.5632 5827.45    1191.43   5298.24    1720.48   6315.08    1651.52   23.093  4.0028 25.338  3.4657 -2.245253      5.294649  
1 1 1 -1  -20 23 o 19.324  2.8102 3681.28    1018.02   4989.01    1456.61   2432.59    1423.35   22.468  3.4685 15.689  4.4775 6.778810       5.663775  
1 1 1 -1  -20 24 o 39.736  2.4025 15302.19   1835.02   17093.72   2601.88   13529.18   2588.39   41.950  3.2367 37.254  3.6443 4.696220       4.874122  
1 1 1 -1  -20 25 o 23.570  2.6533 5432.18    1186.77   5831.42    1689.75   5043.53    1667.18   24.295  3.7196 22.521  3.9787 1.774193       5.446589  
1 1 1 -1  -20 26 o 23.643  2.6586 5466.00    1192.92   5424.35    1694.89   5506.89    1679.30   23.389  3.8888 23.581  3.8180 -0.1915264     5.449786  
1 1 1 -1  -20 27 o 28.401  2.3030 7840.08    1252.35   8252.91    1934.19   7542.07    1643.33   29.022  3.5230 27.773  3.1176 1.248884       4.704395  
1 1 1 -1  -20 28 o 34.204  2.4531 11355.10   1609.65   10214.62   2244.87   12561.95   2309.26   32.318  3.6612 35.911  3.3691 -3.592976      4.975529  
1 1 1 -1  -20 29 o 18.684  4.1896 3505.26    1474.33   0.0000     0.0000    3505.26    1474.33   ?       ?      18.684  4.1896 0.000000       4.189573  
1 1 1 -1  -19 1  o 47.925  2.4030 22233.68   2216.94   25410.17   3101.25   18914.05   3170.36   51.201  3.1516 44.098  3.7585 7.103317       4.904986  
1 1 1 -1  -19 2  o 45.384  2.3529 19942.37   2055.20   21496.09   2890.69   18354.19   2922.56   47.074  3.1987 43.456  3.5123 3.617416       4.750609  
1 1 1 -1  -19 3  o 64.990  2.6000 40850.13   3256.69   44848.26   4580.34   36762.38   4631.40   68.061  3.4964 61.578  3.9148 6.483292       5.248888  
1 1 1 -1  -19 4  o 104.931 3.3013 106423.90  6681.53   120233.40  9415.73   92416.76   9482.86   111.501 4.3812 97.701  5.0429 13.80004       6.680279  
1 1 1 -1  -19 5  o 120.008 5.1010 139316.00  11795.09  0.0000     0.0000    139316.00  11795.09  ?       ?      120.008 5.1010 0.000000       5.100989  
1 1 1 -1  -19 6  o 65.742  2.6374 41800.21   3341.71   58168.65   4742.20   25654.97   4709.76   77.550  3.1731 51.320  4.8080 26.22974       5.760715  
1 1 1 -1  -19 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -19 8  o 17.130  2.5058 2893.53    804.443   3505.19    1205.25   2402.13    1080.29   18.756  3.4546 15.463  3.6725 3.293439       5.041988  
1 1 1 -1  -19 9  o 21.066  2.2290 4332.96    893.050   4668.04    1243.78   3976.37    1283.06   21.777  3.0402 20.009  3.4446 1.767624       4.594368  
1 1 1 -1  -19 10 o 122.074 3.6151 144021.20  8513.31   140437.70  12000.42  147651.80  12079.23  120.488 5.1693 123.553 5.0732 -3.065453      7.242881  
1 1 1 -1  -19 11 o 26.377  2.2066 6765.10    1113.75   6050.00    1552.65   7523.07    1598.51   24.810  3.3241 27.747  3.0324 -2.937313      4.499465  
1 1 1 -1  -19 12 o 13.508  2.5693 1820.72    645.750   1910.37    890.528   1721.30    937.758   13.792  3.3721 13.145  3.5924 0.6468964      4.927094  
1 1 1 -1  -19 13 o 14.283  3.4300 2049.35    934.176   2049.35    934.176   0.0000     0.0000    14.283  3.4300 ?       ?      0.000000       3.430029  
1 1 1 -1  -19 14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -19 15 o 12.420  2.7680 1548.55    646.925   1532.16    862.059   1569.67    978.799   12.422  3.4638 12.664  3.7423 -0.2419405     5.099287  
1 1 1 -1  -19 16 o 97.091  3.1185 91118.30   5839.67   86578.47   8225.89   95730.95   8291.59   94.582  4.5165 99.475  4.3265 -4.893021      6.254336  
1 1 1 -1  -19 17 o 13.116  2.8568 1726.07    703.086   1444.17    976.193   2029.91    1013.48   12.244  3.7641 14.232  3.6652 -1.988530      5.253790  
1 1 1 -1  -19 18 o 58.669  2.4867 33296.43   2811.05   36271.38   3949.78   30242.96   4001.56   61.197  3.3549 55.840  3.7321 5.357185       5.018365  
1 1 1 -1  -19 19 o 27.237  1.8615 7196.80    973.250   8444.75    1204.79   4852.77    1651.18   29.496  2.1294 22.075  4.0213 7.421211       4.550239  
1 1 1 -1  -19 20 o 55.250  2.4488 29533.85   2606.42   31024.89   3663.82   28006.07   3708.67   56.583  3.3681 53.735  3.5945 2.848228       4.925900  
1 1 1 -1  -19 21 o 24.574  2.3505 5884.46    1101.92   6264.67    1550.98   5496.94    1565.82   25.263  3.2546 23.597  3.5455 1.665319       4.812742  
1 1 1 -1  -19 22 o 21.317  2.7376 4460.22    1101.04   5285.41    1603.65   3724.34    1514.39   23.104  3.7204 19.267  4.1897 3.837681       5.603073  
1 1 1 -1  -19 23 o 46.812  2.1294 21204.00   1920.05   22810.90   3125.71   20230.20   2433.25   48.488  3.3588 45.688  2.7708 2.799641       4.354130  
1 1 1 -1  -19 24 o 65.074  2.6206 40956.22   3286.60   43921.18   4633.17   37953.13   4662.87   67.348  3.5750 62.574  3.8777 4.774548       5.274209  
1 1 1 -1  -19 25 o 31.622  2.1814 9701.40    1324.00   10326.78   1729.22   8815.32    2058.33   32.585  2.7743 29.996  3.6267 2.588270       4.566146  
1 1 1 -1  -19 26 o 13.707  3.3751 1886.73    887.419   1021.82    1297.69   2646.50    1216.27   11.713  4.3318 16.231  3.9238 -4.518950      5.844697  
1 1 1 -1  -19 27 o 34.579  2.4398 11602.98   1618.81   12256.97   2282.67   10941.29   2296.07   35.468  3.3731 33.467  3.6095 2.000488       4.940282  
1 1 1 -1  -19 28 o 45.623  2.1501 20143.41   1889.04   19426.35   2987.33   20621.20   2438.47   44.718  3.4867 46.130  2.7496 -1.412663      4.440468  
1 1 1 -1  -19 29 o 18.072  3.0640 3241.38    1031.21   2621.00    1436.21   3901.55    1481.54   16.225  4.4505 19.743  4.0224 -3.518173      5.998881  
1 1 1 -1  -19 30 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -18 1  o 77.282  2.8166 57747.21   4196.73   56487.23   5896.69   59040.53   5974.22   76.380  4.0117 78.093  3.9744 -1.713722      5.647055  
1 1 1 -1  -18 2  o 95.276  3.1214 87747.20   5735.58   90807.73   8085.11   84646.62   8137.81   96.879  4.3324 93.519  4.5193 3.359879       6.260460  
1 1 1 -1  -18 3  o 25.304  2.2187 6230.32    1073.28   9574.17    1513.14   2844.44    1522.61   31.388  2.5173 16.885  4.5622 14.50274       5.210631  
1 1 1 -1  -18 4  o 72.583  3.8388 51013.11   5361.76   0.0000     0.0000    51013.11   5361.76   ?       ?      72.583  3.8388 0.000000       3.838754  
1 1 1 -1  -18 5  o 48.574  2.3427 22836.16   2191.19   23048.00   3071.01   22616.48   3127.39   48.746  3.2814 48.278  3.3755 0.4670601      4.707608  
1 1 1 -1  -18 6  o 108.959 3.3789 114748.20  7101.34   137670.41  10014.58  91565.77   10071.29  119.325 4.3531 97.230  5.3846 22.09470       6.924120  
1 1 1 -1  -18 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -18 8  o 81.748  2.8363 64606.71   4470.89   66225.22   6283.42   62946.99   6362.93   82.722  3.9446 80.636  4.0995 2.085892       5.689056  
1 1 1 -1  -18 9  o 91.934  3.0167 81700.14   5348.73   79461.67   7531.95   83977.43   7596.95   90.612  4.3166 93.161  4.2336 -2.548622      6.046207  
1 1 1 -1  -18 10 o 119.862 3.5704 138849.91  8255.47   135988.59  11643.55  141742.30  11706.71  118.563 5.0971 121.053 5.0185 -2.490044      7.152983  
1 1 1 -1  -18 11 o 86.961  4.1319 73186.23   6919.22   73186.23   6919.22   0.0000     0.0000    86.961  4.1319 ?       ?      0.000000       4.131864  
1 1 1 -1  -18 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -18 13 o 103.389 3.2366 103316.70  6454.37   94212.25   9093.96   112558.10  9162.15   98.660  4.7872 107.876 4.4071 -9.215927      6.506905  
1 1 1 -1  -18 14 o 38.486  2.2725 14352.19   1681.48   12612.47   2352.88   16168.17   2403.89   35.978  3.4277 40.804  3.0732 -4.825874      4.603654  
1 1 1 -1  -18 15 o 66.446  2.5880 42696.57   3314.55   36911.25   4660.30   48618.82   4715.13   61.702  3.9314 70.874  3.4553 -9.171906      5.234052  
1 1 1 -1  -18 16 o 84.016  2.8758 68238.63   4659.09   57247.75   6560.50   79422.26   6617.78   76.870  4.4381 90.613  3.7901 -13.74327      5.836260  
1 1 1 -1  -18 17 o 120.083 3.5724 139362.00  8275.28   118061.80  11672.28  160888.09  11733.99  110.438 5.4900 128.995 4.7182 -18.55656      7.238876  
1 1 1 -1  -18 18 o 89.219  2.9747 76948.20   5118.22   73720.95   7209.49   80227.49   7267.38   87.271  4.2908 91.057  4.1436 -3.785561      5.964904  
1 1 1 -1  -18 19 o 15.852  2.4227 2482.45    718.172   1856.76    909.737   3517.28    1169.96   13.606  3.4561 18.804  3.3443 -5.198159      4.809209  
1 1 1 -1  -18 20 o 18.301  2.5345 3295.81    871.745   2575.36    1215.85   4057.96    1250.55   16.015  3.9549 20.237  3.3145 -4.221567      5.160145  
1 1 1 -1  -18 21 o 20.932  2.4191 4287.46    959.947   4895.86    1342.46   3650.88    1373.20   22.289  3.2114 19.102  3.8554 3.186562       5.017694  
1 1 1 -1  -18 22 o 47.950  1.8068 22232.76   1670.11   21214.47   2362.57   23249.89   2361.21   46.799  2.6246 49.005  2.5032 -2.206734      3.626945  
1 1 1 -1  -18 23 o 43.571  2.4122 18387.26   2021.79   18153.28   2868.03   18618.40   2850.54   43.220  3.4651 43.779  3.3982 -0.5589447     4.853300  
1 1 1 -1  -18 24 o 68.815  2.5142 45787.02   3335.59   49847.86   4477.97   40725.28   4999.47   71.776  3.2388 64.819  4.0135 6.957565       5.157392  
1 1 1 -1  -18 25 o 31.443  2.4447 9604.03    1472.83   9568.42    2106.19   9638.11    2060.36   31.278  3.5495 31.404  3.4542 -0.1257610     4.952822  
1 1 1 -1  -18 26 f 27.257  2.3134 7225.34    1206.26   7608.41    1610.33   6735.60    1820.81   27.906  3.0370 26.151  3.7093 1.754560       4.794018  
1 1 1 -1  -18 27 o 33.350  2.4505 10797.63   1567.26   10651.12   2209.97   10945.88   2222.98   33.025  3.5192 33.487  3.4884 -0.4621925     4.955195  
1 1 1 -1  -18 28 o 18.429  2.9908 3363.87    1027.97   2720.32    1463.77   3990.12    1443.97   16.516  4.4777 19.987  3.8809 -3.470995      5.925491  
1 1 1 -1  -18 29 o 9.5517  3.5525 666.753    875.017   821.295    1343.24   552.829    1153.29   11.364  4.3617 10.165  4.0018 1.198733       5.919297  
1 1 1 -1  -18 30 o 31.021  2.9202 9374.20    1728.83   0.0000     0.0000    9374.20    1728.83   ?       ?      31.021  2.9202 0.000000       2.920187  
1 1 1 -1  -17 1  o 39.992  2.2946 15494.58   1764.78   16387.24   2481.76   14581.46   2510.02   41.075  3.1527 38.712  3.3917 2.363480       4.630665  
1 1 1 -1  -17 2  o 71.346  2.6931 49221.25   3703.94   53354.27   5206.37   44985.72   5270.53   74.244  3.6423 68.137  4.0233 6.107445       5.427042  
1 1 1 -1  -17 3  o 51.518  3.4166 25741.09   3380.10   0.0000     0.0000    25741.09   3380.10   ?       ?      51.518  3.4166 0.000000       3.416643  
1 1 1 -1  -17 4  o 72.586  2.6952 50944.75   3771.58   59891.59   5297.04   41745.03   5371.38   78.678  3.4949 65.613  4.2621 13.06557       5.511787  
1 1 1 -1  -17 5  o 66.828  2.5938 43188.18   3341.11   45552.31   4693.19   40758.75   4757.55   68.592  3.5551 64.858  3.8152 3.734352       5.214816  
1 1 1 -1  -17 6  o 85.722  2.9005 71035.89   4794.69   57664.96   6739.09   84742.40   6823.13   77.144  4.5435 93.604  3.7823 -16.46004      5.911801  
1 1 1 -1  -17 7  o 82.443  4.0604 65789.40   6444.88   0.0000     0.0000    65789.40   6444.88   ?       ?      82.443  4.0604 0.000000       4.060423  
1 1 1 -1  -17 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -17 9  o 91.290  4.2464 80646.34   7465.94   80646.34   7465.94   0.0000     0.0000    91.290  4.2464 ?       ?      0.000000       4.246421  
1 1 1 -1  -17 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -17 11 o 117.520 5.0071 133601.30  11337.87  0.0000     0.0000    133601.30  11337.87  ?       ?      117.520 5.0071 0.000000       5.007104  
1 1 1 -1  -17 12 o 157.671 4.3829 240234.70  13332.75  221090.00  18829.32  259485.80  18881.50  151.178 6.4643 163.820 5.9782 -12.64261      8.804853  
1 1 1 -1  -17 13 o 76.488  2.7442 56564.27   4047.05   47423.50   5698.85   65864.21   5748.25   69.952  4.2384 82.510  3.6162 -12.55813      5.571427  
1 1 1 -1  -17 14 o 14.522  2.7389 2103.56    739.962   1016.93    1014.30   3339.83    1081.89   10.979  3.8593 18.336  3.1699 -7.357444      4.994228  
1 1 1 -1  -17 15 o 115.684 3.4856 129341.40  7778.38   119834.40  10974.12  138939.59  11026.66  111.284 5.1200 119.859 4.7733 -8.574852      6.999913  
1 1 1 -1  -17 16 o 77.455  2.7661 58003.66   4130.89   50810.95   5815.66   65327.99   5868.63   72.420  4.1760 82.169  3.7078 -9.749107      5.584500  
1 1 1 -1  -17 17 o 98.309  3.1440 93418.84   5961.44   85316.77   8403.47   101627.00  8458.31   93.883  4.6494 102.501 4.2824 -8.617851      6.321053  
1 1 1 -1  -17 18 o 58.454  2.4838 33052.52   2797.51   29443.01   3929.42   36762.46   3983.71   55.094  3.7148 61.611  3.3608 -6.516613      5.009512  
1 1 1 -1  -17 19 o 51.068  2.3840 25237.63   2344.75   25584.58   3274.22   24872.40   3359.36   51.367  3.3184 50.635  3.4561 0.7322197      4.791270  
1 1 1 -1  -17 20 o 71.710  2.4862 49713.59   3437.79   41638.23   5138.58   56256.47   4625.37   65.540  4.0801 76.264  3.1473 -10.72354      5.152880  
1 1 1 -1  -17 21 o 60.978  2.2936 35955.20   2696.15   34760.32   3496.08   37708.73   4235.22   59.922  3.0309 62.392  3.5293 -2.469662      4.652186  
1 1 1 -1  -17 22 o 58.473  2.4908 33075.22   2806.31   32782.07   3943.81   33375.90   3994.12   58.160  3.5279 58.685  3.5407 -0.5255470     4.998238  
1 1 1 -1  -17 23 o 62.833  2.2290 38170.23   2700.49   44866.04   3909.63   32060.73   3734.54   68.099  2.9800 57.523  3.3766 10.57668       4.503537  
1 1 1 -1  -17 24 o 16.484  3.1646 2712.77    970.836   2954.44    1432.46   2507.46    1320.32   17.160  4.3248 15.843  4.2342 1.316806       6.052459  
1 1 1 -1  -17 25 o 72.029  2.5847 50162.45   3589.64   53800.34   4846.15   45740.04   5343.20   74.567  3.3740 68.706  4.0448 5.860939       5.267305  
1 1 1 -1  -17 26 o 57.267  2.5262 31729.05   2787.00   32277.82   3926.46   31171.83   3956.55   57.708  3.5402 56.701  3.6323 1.006908       5.072173  
1 1 1 -1  -17 27 o 11.023  3.5223 1144.51    846.532   964.010    1217.74   1313.31    1177.62   11.359  4.1971 12.197  4.1651 -0.8382215     5.912956  
1 1 1 -1  -17 28 o 13.011  3.5430 1687.36    914.098   1406.09    1375.48   1909.83    1223.31   12.853  4.4960 14.002  4.1951 -1.149140      6.149189  
1 1 1 -1  -17 29 o 9.0906  3.3943 595.375    800.398   334.040    1122.69   865.499    1141.41   9.5616  3.8851 10.898  4.0566 -1.336633      5.616922  
1 1 1 -1  -17 30 o 41.146  2.4386 16404.79   1929.04   17927.79   2686.07   14782.65   2772.11   42.965  3.2616 38.949  3.7310 4.016399       4.955629  
1 1 1 -1  -17 31 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -16 1  o 39.950  2.2739 15460.64   1747.06   16196.83   2459.18   14710.46   2482.41   40.835  3.1425 38.888  3.3377 1.946682       4.584252  
1 1 1 -1  -16 2  o 96.505  3.1388 90023.53   5842.04   105405.90  8223.15   74347.80   8301.20   104.400 4.0865 87.609  4.9262 16.79091       6.400551  
1 1 1 -1  -16 3  o 23.304  2.1685 5289.21    964.735   7502.70    1347.95   2964.72    1381.34   27.758  2.5427 17.181  4.1992 10.57718       4.909013  
1 1 1 -1  -16 4  o 96.156  3.1054 89372.20   5759.10   89059.97   8098.18   89691.69   8191.81   95.938  4.3825 96.276  4.4176 -0.3387451     6.222652  
1 1 1 -1  -16 5  o 49.246  2.3370 23469.97   2216.22   18982.85   3104.98   28130.13   3164.28   44.186  3.6718 53.888  3.0531 -9.701576      4.775290  
1 1 1 -1  -16 6  o 94.498  3.0673 86318.90   5590.21   78173.12   7868.16   94622.26   7943.89   89.861  4.5487 98.903  4.1684 -9.042046      6.169750  
1 1 1 -1  -16 7  o 87.875  2.9406 74647.33   4983.34   66077.02   7018.65   83360.03   7076.73   82.605  4.4157 92.829  3.9565 -10.22438      5.928959  
1 1 1 -1  -16 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -16 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -16 10 o 15.251  2.5005 2304.69    710.945   1537.65    981.746   3150.49    1030.91   12.560  3.7569 17.804  3.1115 -5.243734      4.878100  
1 1 1 -1  -16 11 o 60.962  2.4988 35945.16   2935.54   28292.19   4129.47   43763.54   4173.86   53.982  3.9893 67.245  3.2234 -13.26246      5.128809  
1 1 1 -1  -16 12 o 89.914  2.9797 78151.19   5166.93   71528.41   7284.37   84857.43   7330.12   85.955  4.4029 93.656  4.0624 -7.701424      5.990707  
1 1 1 -1  -16 13 o 93.950  3.0447 85318.89   5516.97   88780.01   7820.20   81889.48   7784.28   95.793  4.2377 91.985  4.3947 3.807419       6.105033  
1 1 1 -1  -16 14 o 74.152  2.6016 53158.73   3719.79   45174.18   5009.46   62972.43   5553.69   68.292  3.8135 80.677  3.5734 -12.38511      5.226059  
1 1 1 -1  -16 15 o 110.410 3.3799 117822.00  7198.27   113516.30  10157.00  122166.90  10202.95  108.316 4.8681 112.382 4.7116 -4.066063      6.774720  
1 1 1 -1  -16 16 o 88.894  2.9690 76388.66   5089.87   77672.09   7177.02   75089.99   7219.48   89.591  4.1595 88.081  4.2568 1.509666       5.951560  
1 1 1 -1  -16 17 o 26.012  2.3119 6585.14    1149.31   4610.12    1606.08   8657.99    1645.38   21.503  4.0151 29.804  2.8951 -8.300343      4.950065  
1 1 1 -1  -16 18 o 71.314  2.5629 49170.61   3523.98   39096.38   4715.64   61912.02   5303.27   63.514  3.8628 79.999  3.4407 -16.48574      5.172961  
1 1 1 -1  -16 19 o 50.812  2.0506 24971.66   2008.11   21792.05   3239.46   26955.95   2559.11   47.372  3.5672 52.776  2.5181 -5.403694      4.366432  
1 1 1 -1  -16 20 o 47.884  2.3700 22194.38   2184.82   22287.14   3063.90   22098.42   3116.39   47.927  3.3310 47.718  3.4041 0.2094879      4.762734  
1 1 1 -1  -16 21 o 56.533  2.4640 30919.11   2683.64   28248.68   3766.39   33672.98   3824.78   53.965  3.6351 58.956  3.3734 -4.990932      4.959204  
1 1 1 -1  -16 22 o 8.3558  2.9747 574.750    604.176   351.458    778.564   912.770    957.921   8.2903  3.2804 10.526  3.7458 -2.235558      4.979172  
1 1 1 -1  -16 23 o 98.648  3.1604 94064.40   6013.12   90963.71   8470.85   97213.87   8537.20   96.953  4.5367 100.240 4.4209 -3.287720      6.334553  
1 1 1 -1  -16 24 o 74.840  2.5393 54146.43   3664.77   57310.51   5212.54   51053.62   5153.50   76.960  3.5165 72.620  3.6867 4.340179       5.094842  
1 1 1 -1  -16 25 o 34.399  2.4320 11482.95   1605.20   12374.19   2290.96   10623.46   2249.78   35.639  3.3686 32.974  3.5909 2.664997       4.923584  
1 1 1 -1  -16 26 o 46.476  2.4343 20914.89   2177.27   20758.93   3080.17   21070.63   3078.09   46.236  3.4750 46.586  3.4457 -0.3499527     4.893751  
1 1 1 -1  -16 27 o 8.9657  3.4201 528.083    822.533   1097.78    1387.51   219.400    1021.35   12.123  4.4800 8.9272  3.6754 3.196340       5.794749  
1 1 1 -1  -16 28 f 28.825  2.5066 8083.46    1381.48   7944.25    1948.69   8224.11    1958.78   28.453  3.6288 28.964  3.5778 -0.5110397     5.096003  
1 1 1 -1  -16 29 o 32.322  2.1995 10134.64   1364.76   11291.60   2155.54   9360.54    1763.18   34.034  3.3217 30.992  2.9827 3.042564       4.464343  
1 1 1 -1  -16 30 o 38.289  2.4422 14213.83   1796.47   16437.33   2500.92   11843.41   2582.22   41.137  3.1725 34.803  3.9094 6.333603       5.034752  
1 1 1 -1  -16 31 o 21.109  4.1431 4453.04    1628.65   0.0000     0.0000    4453.04    1628.65   ?       ?      21.109  4.1431 0.000000       4.143053  
1 1 1 -1  -15 1  o 129.833 5.3724 163045.70  13441.44  163045.70  13441.44  0.0000     0.0000    129.833 5.3724 ?       ?      0.000000       5.372447  
1 1 1 -1  -15 2  o 198.484 5.3340 380683.00  20427.56  396483.91  28838.65  364771.31  28939.48  202.500 7.3867 194.208 7.7315 8.291855       10.69294  
1 1 1 -1  -15 3  o 118.419 3.5500 135528.70  8109.41   135866.59  11420.68  135185.20  11516.81  118.514 5.0011 118.214 5.0564 0.3004608      7.111845  
1 1 1 -1  -15 4  o 118.559 3.5464 135849.91  8110.75   127196.10  11427.07  144636.00  11514.08  114.656 5.1740 122.290 4.8852 -7.634758      7.115892  
1 1 1 -1  -15 5  o 47.605  2.3267 21935.13   2132.59   20623.92   2998.54   23277.20   3033.64   46.091  3.3925 48.992  3.2242 -2.901592      4.680268  
1 1 1 -1  -15 6  o 106.950 4.6807 110659.60  9644.22   110659.60  9644.22   0.0000     0.0000    106.950 4.6807 ?       ?      0.000000       4.680707  
1 1 1 -1  -15 7  o 93.133  4.3248 83935.55   7757.32   0.0000     0.0000    83935.55   7757.32   ?       ?      93.133  4.3248 0.000000       4.324780  
1 1 1 -1  -15 8  f 218.480 5.7693 461240.69  24321.30  402990.00  34364.48  519702.19  34426.62  204.103 8.7385 231.867 7.6989 -27.76350      11.64622  
1 1 1 -1  -15 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -15 10 o 33.831  2.2185 11099.15   1441.43   9973.35    2018.17   12271.47   2059.44   31.966  3.3173 35.520  3.0312 -3.553514      4.493631  
1 1 1 -1  -15 11 o 71.380  2.5222 49259.95   3471.39   43936.82   4636.63   56049.57   5236.51   67.360  3.5771 76.104  3.5729 -8.743996      5.055788  
1 1 1 -1  -15 12 o 41.474  2.2753 16659.51   1815.40   14203.53   2555.02   19163.54   2579.89   38.193  3.5030 44.446  3.0236 -6.253685      4.627494  
1 1 1 -1  -15 13 o 39.350  1.8022 14983.37   1365.96   14248.06   2395.59   15337.61   1662.74   38.273  3.2724 39.795  2.1718 -1.522102      3.927505  
1 1 1 -1  -15 14 o 61.324  2.3326 36365.68   2757.51   29946.02   3590.34   45599.18   4305.88   55.588  3.3602 68.642  3.2575 -13.05447      4.679952  
1 1 1 -1  -15 15 o 30.828  2.2176 9224.21    1311.43   7045.99    1817.73   11588.81   1893.90   26.772  3.6075 34.525  2.8664 -7.752853      4.607626  
1 1 1 -1  -15 16 o 64.838  2.5661 40657.69   3206.81   42265.37   4520.09   39028.47   4550.28   66.064  3.5560 63.466  3.7289 2.597702       5.152642  
1 1 1 -1  -15 17 o 80.777  2.7610 63079.00   4300.71   75278.48   6272.96   52258.80   5907.71   88.218  3.6902 73.447  4.1823 14.77026       5.577518  
1 1 1 -1  -15 18 o 50.217  2.1199 24393.22   2051.22   21381.52   2586.55   29497.03   3367.16   46.969  2.8652 55.179  3.1732 -8.209641      4.275319  
1 1 1 -1  -15 19 o 53.849  2.4327 28056.55   2523.26   23662.85   3546.78   32559.19   3590.48   49.361  3.7487 57.979  3.2193 -8.617603      4.941321  
1 1 1 -1  -15 20 o 118.974 3.7948 136819.30  8707.86   127924.10  12304.24  145745.00  12325.35  114.966 5.5583 122.746 5.2114 -7.779602      7.619289  
1 1 1 -1  -15 21 o 52.413  2.4197 26583.20   2442.62   24219.43   3425.71   29027.81   3483.79   49.954  3.5746 54.729  3.3117 -4.774200      4.872874  
1 1 1 -1  -15 22 o 50.188  2.3939 24377.17   2313.59   23147.25   3242.15   25653.30   3302.50   48.839  3.4599 51.435  3.3428 -2.596188      4.810959  
1 1 1 -1  -15 23 o 28.126  2.3075 7690.11    1242.37   6668.80    1726.98   8785.59    1788.59   26.043  3.5240 30.001  3.1332 -3.957245      4.715516  
1 1 1 -1  -15 24 o 93.654  3.0914 84786.37   5583.67   96953.49   7892.24   72592.98   7900.75   100.120 4.0904 86.576  4.7436 13.54393       6.263612  
1 1 1 -1  -15 25 o 60.991  2.5744 35983.13   3025.41   37777.41   4269.09   34172.80   4288.14   62.447  3.5546 59.371  3.7593 3.076702       5.173699  
1 1 1 -1  -15 26 o 39.840  1.8515 15359.53   1420.62   14785.07   2080.36   15861.48   1944.64   39.031  2.7781 40.452  2.5015 -1.420864      3.738314  
1 1 1 -1  -15 27 o 55.647  2.5092 29962.06   2689.66   29190.15   3786.22   30748.46   3821.54   54.864  3.5932 56.320  3.5313 -1.455444      5.038016  
1 1 1 -1  -15 28 o 33.668  2.4451 11003.48   1579.01   11761.76   2219.89   10226.92   2246.47   34.740  3.3504 32.338  3.6616 2.402153       4.963044  
1 1 1 -1  -15 29 o 50.067  2.1973 24251.85   2119.45   24209.10   3332.14   24280.90   2746.68   49.951  3.4759 50.064  2.8527 -0.1137810     4.496645  
1 1 1 -1  -15 30 o 51.597  2.2491 25755.87   2235.72   23625.78   2857.64   29117.13   3589.70   49.373  3.0113 54.807  3.4084 -5.434319      4.548101  
1 1 1 -1  -15 31 o 25.622  2.3775 6393.56    1163.02   6335.79    1498.78   6480.99    1843.83   25.425  3.1176 25.623  3.8446 -0.1983471     4.949774  
1 1 1 -1  -14 1  o 113.100 3.4544 123631.80  7536.29   126778.60  10609.49  120426.80  10707.04  114.483 4.8094 111.565 4.9820 2.917488       6.924686  
1 1 1 -1  -14 2  o 31.720  2.1694 9761.05    1320.94   8632.66    1849.90   10934.95   1886.83   29.720  3.2774 33.523  2.9444 -3.802820      4.405786  
1 1 1 -1  -14 3  o 214.549 5.6927 444791.69  23566.06  437372.09  33280.25  452253.50  33374.84  212.672 8.1179 216.269 8.0047 -3.597183      11.40071  
1 1 1 -1  -14 4  o 247.343 9.1520 591553.81  43641.01  591553.81  43641.01  0.0000     0.0000    247.343 9.1520 ?       ?      0.000000       9.151967  
1 1 1 -1  -14 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -14 6  o 101.179 3.1987 98949.38   6242.33   105627.60  8806.69   92206.16   8849.43   104.498 4.3736 97.606  4.7086 6.892479       6.426440  
1 1 1 -1  -14 7  o 84.222  2.8665 68573.54   4655.56   56793.88   6558.13   80540.56   6610.08   76.563  4.4546 91.251  3.7590 -14.68868      5.828695  
1 1 1 -1  -14 8  o 245.995 6.4269 584719.12  30505.76  570576.88  43113.09  598898.81  43170.28  242.910 9.2071 248.882 8.9966 -5.971832      12.87277  
1 1 1 -1  -14 9  o 105.029 4.6403 106724.10  9388.83   0.0000     0.0000    106724.10  9388.83   ?       ?      105.029 4.6403 0.000000       4.640314  
1 1 1 -1  -14 10 o 89.483  4.1991 77487.63   7236.30   77487.63   7236.30   0.0000     0.0000    89.483  4.1991 ?       ?      0.000000       4.199146  
1 1 1 -1  -14 11 o 61.759  2.5089 36890.11   2986.09   37421.66   4211.60   36352.77   4234.43   62.153  3.5232 61.252  3.5955 0.9011803      5.033914  
1 1 1 -1  -14 12 o 123.466 3.6470 147323.59  8686.28   153932.09  12264.33  140672.09  12304.27  126.159 5.0440 120.583 5.2966 5.576019       7.314107  
1 1 1 -1  -14 13 o 51.190  2.3744 25357.78   2340.88   23717.34   3303.68   27011.85   3317.37   49.438  3.4826 52.789  3.2701 -3.351574      4.777186  
1 1 1 -1  -14 14 o 129.330 4.1038 161671.70  10236.84  154789.50  14477.27  168553.50  14476.88  126.471 5.9440 131.997 5.6925 -5.526215      8.230189  
1 1 1 -1  -14 15 o 113.926 3.5246 125447.40  7745.37   137825.91  10675.64  111690.20  11254.47  119.382 4.6393 107.411 5.4433 11.97025       7.152122  
1 1 1 -1  -14 16 f 106.211 3.3002 109032.80  6761.05   115076.50  9543.69   102943.50  9579.55   109.073 4.5407 103.140 4.8227 5.933479       6.623938  
1 1 1 -1  -14 17 o 54.924  2.2272 29176.60   2357.52   23415.86   3017.08   38208.74   3777.84   49.140  3.1966 62.827  3.1234 -13.68653      4.469208  
1 1 1 -1  -14 18 o 107.718 3.3283 112148.00  6915.36   102633.70  9757.27   121750.80  9802.48   102.979 4.9205 112.197 4.5334 -9.217819      6.690470  
1 1 1 -1  -14 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -14 20 o 59.982  2.5128 34801.41   2904.27   31000.76   4084.29   38688.78   4130.62   56.536  3.7622 63.207  3.3964 -6.670975      5.068462  
1 1 1 -1  -14 21 o 48.245  1.8103 22507.07   1683.72   21413.58   2353.14   23654.21   2410.17   47.020  2.6016 49.429  2.5333 -2.409500      3.631200  
1 1 1 -1  -14 22 o 123.948 3.6670 148476.70  8768.06   142121.70  12365.99  154901.91  12434.11  121.204 5.2958 126.554 5.0980 -5.350395      7.350852  
1 1 1 -1  -14 23 o 92.423  3.0005 82569.62   5348.54   68637.14   7604.05   96212.23   7524.53   84.179  4.6961 99.743  3.9139 -15.56348      6.113259  
1 1 1 -1  -14 24 o 35.771  1.8905 12390.39   1301.38   11299.97   1574.03   14746.01   2313.49   34.124  2.4038 38.955  3.1008 -4.830929      3.923414  
1 1 1 -1  -14 25 o 65.557  2.4614 41557.81   3110.76   41389.43   4136.22   41777.07   4719.88   65.388  3.2860 65.670  3.7371 -0.2821426     4.976308  
1 1 1 -1  -14 26 o 86.669  2.8950 72613.05   4838.79   70584.03   6961.94   74509.22   6730.12   85.393  4.2348 87.752  3.9817 -2.359756      5.812724  
1 1 1 -1  -14 27 o 64.991  2.6237 40852.19   3286.28   40492.73   4620.66   41220.12   4674.81   64.651  3.7165 65.230  3.7265 -0.5794296     5.262993  
1 1 1 -1  -14 28 o 84.995  2.9405 69840.62   4819.36   71843.50   6764.54   67776.09   6867.83   86.161  4.0769 83.671  4.2643 2.489487       5.899646  
1 1 1 -1  -14 29 o 79.236  2.7236 60695.28   4161.48   56662.20   6052.30   64311.86   5731.27   76.493  4.1122 81.529  3.6493 -5.036049      5.497947  
1 1 1 -1  -14 30 o 13.125  3.5786 1716.72    931.834   703.072    1343.32   2656.87    1293.70   11.100  4.3339 16.274  4.1147 -5.174360      5.976070  
1 1 1 -1  -14 31 o 58.016  2.3514 32554.38   2629.04   29162.86   3397.65   37614.98   4150.33   54.862  3.2210 62.318  3.4622 -7.456154      4.728837  
1 1 1 -1  -13 1  o 77.083  2.7629 57447.39   4106.28   56570.74   5762.19   58351.95   5853.18   76.441  3.9163 77.638  3.9164 -1.197212      5.538615  
1 1 1 -1  -13 2  o 237.441 6.2281 544765.50  28534.06  527633.38  40304.46  561980.81  40402.22  233.586 8.9512 241.090 8.6918 -7.503372      12.47679  
1 1 1 -1  -13 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -13 4  o 101.343 4.5522 99372.08   8886.54   0.0000     0.0000    99372.08   8886.54   ?       ?      101.343 4.5522 0.000000       4.552168  
1 1 1 -1  -13 5  o 129.369 3.7677 161744.80  9403.14   151134.20  13267.02  172455.20  13329.29  124.986 5.5100 133.540 5.1783 -8.554611      7.561432  
1 1 1 -1  -13 6  o 200.684 5.3564 389166.19  20741.00  355085.69  29296.51  423413.31  29368.04  191.600 7.9347 209.276 7.2776 -17.67664      10.76676  
1 1 1 -1  -13 7  o 78.353  2.7611 59354.29   4171.52   52848.85   5874.55   65971.11   5924.63   73.865  4.1347 82.573  3.7249 -8.707542      5.565124  
1 1 1 -1  -13 8  o 39.639  2.2146 15219.11   1688.52   14089.95   2372.02   16379.07   2404.16   38.060  3.2585 41.072  3.0528 -3.012222      4.465127  
1 1 1 -1  -13 9  o 96.768  3.1116 90513.57   5807.48   104771.60  8197.25   76145.27   8228.88   104.085 4.0860 88.671  4.8236 15.41420       6.321556  
1 1 1 -1  -13 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -13 11 o 115.910 3.4891 129848.60  7801.34   135004.50  11012.06  124653.70  11053.59  118.144 4.8367 113.507 5.0552 4.636757       6.996355  
1 1 1 -1  -13 12 o 184.815 4.9971 330059.00  17819.25  322612.81  25176.03  337533.91  25224.50  182.645 7.1514 186.833 7.0034 -4.187927      10.00948  
1 1 1 -1  -13 13 o 123.558 3.6454 147544.20  8688.93   142364.80  12267.16  152758.91  12308.94  121.310 5.2487 125.675 5.0821 -4.365227      7.305863  
1 1 1 -1  -13 14 o 106.456 3.3387 109538.40  6855.47   96196.90   9840.74   122118.30  9555.74   99.680  5.1293 112.371 4.4119 -12.69184      6.765644  
1 1 1 -1  -13 15 f 184.345 4.9875 328381.50  17739.78  315516.69  25064.37  341294.50  25111.38  180.620 7.2000 187.875 6.9329 -7.254822      9.995267  
1 1 1 -1  -13 16 o 175.902 4.7965 298996.41  16278.72  287400.09  22998.33  310639.81  23044.92  172.383 6.9224 179.237 6.6692 -6.854538      9.612401  
1 1 1 -1  -13 17 o 122.889 3.7517 145959.00  8893.19   155142.70  12143.64  135336.91  13060.03  126.658 4.9743 118.249 5.7361 8.408478       7.592514  
1 1 1 -1  -13 18 o 105.403 3.2874 107381.50  6683.47   109313.60  9432.14   105433.20  9471.71   106.299 4.6056 104.387 4.7106 1.912056       6.587901  
1 1 1 -1  -13 19 o 51.884  2.4041 26049.04   2402.28   22021.49   3380.15   30159.56   3414.79   47.612  3.7053 55.797  3.1822 -8.185020      4.884246  
1 1 1 -1  -13 20 o 98.527  3.1641 93834.40   6012.84   83750.52   8509.22   103890.90  8497.68   93.010  4.7531 103.639 4.2547 -10.62948      6.379221  
1 1 1 -1  -13 21 o 98.221  3.1535 93251.90   5973.91   91418.58   8420.33   95109.85   8476.71   97.197  4.4981 99.147  4.4384 -1.949692      6.319144  
1 1 1 -1  -13 22 o 68.305  2.6358 45117.53   3470.37   42561.19   4876.65   47740.32   4939.63   66.280  3.8261 70.219  3.6552 -3.938766      5.291441  
1 1 1 -1  -13 23 o 66.630  2.2515 42917.79   2892.99   38179.48   4068.96   47761.64   4114.02   62.790  3.3679 70.264  3.0390 -7.474045      4.536304  
1 1 1 -1  -13 24 o 39.243  1.8779 14904.44   1419.07   14904.31   1725.30   14904.72   2495.04   39.221  2.2877 39.147  3.3319 0.7432556E-01  4.041717  
1 1 1 -1  -13 25 o 17.458  2.9844 3025.85    970.046   4549.91    1514.24   1965.05    1263.31   21.387  3.8057 14.208  4.2645 7.178537       5.715735  
1 1 1 -1  -13 26 o 32.228  2.1288 10072.89   1317.50   12324.45   2205.22   8823.12    1642.96   35.578  3.2452 30.092  2.8615 5.485876       4.326589  
1 1 1 -1  -13 27 o 69.370  2.6864 46536.87   3592.11   46978.02   5048.25   46084.45   5112.39   69.649  3.7672 68.976  3.8532 0.6722870      5.388784  
1 1 1 -1  -13 28 o 43.538  2.4319 18360.51   2036.60   18290.20   2854.02   18433.46   2907.08   43.386  3.4342 43.553  3.4854 -0.1665878     4.893013  
1 1 1 -1  -13 29 o 43.468  2.1488 18289.58   1798.29   18028.77   2273.57   18725.41   2938.98   43.123  2.7443 43.898  3.4956 -0.7751961     4.444151  
1 1 1 -1  -13 30 f 26.093  2.1880 6620.50    1092.42   7069.96    1520.10   6140.43    1571.00   26.895  2.9764 24.996  3.3378 1.898516       4.472126  
1 1 1 -1  -13 31 o 41.099  2.1232 16353.66   1679.49   15837.02   2100.57   17269.20   2796.28   40.408  2.7074 42.148  3.4660 -1.739887      4.398111  
1 1 1 -1  -12 1  o 171.226 6.6438 283525.31  21927.66  283525.31  21927.66  0.0000     0.0000    171.226 6.6438 ?       ?      0.000000       6.643826  
1 1 1 -1  -12 2  o 100.707 4.5472 98129.92   8820.95   0.0000     0.0000    98129.92   8820.95   ?       ?      100.707 4.5472 0.000000       4.547248  
1 1 1 -1  -12 3  o 120.439 3.5995 140190.80  8362.81   157422.70  11791.79  122752.80  11862.14  127.593 4.7940 112.617 5.4705 14.97617       7.273858  
1 1 1 -1  -12 4  o 100.503 3.1836 97631.25   6171.32   99800.48   8695.07   95429.29   8760.42   101.567 4.4437 99.307  4.5802 2.259727       6.381608  
1 1 1 -1  -12 5  o 142.975 4.0641 197547.00  11210.24  199232.50  15816.18  195845.50  15891.45  143.528 5.7175 142.298 5.7949 1.230301       8.140679  
1 1 1 -1  -12 6  o 43.154  2.2505 18031.36   1869.09   19425.84   2623.72   16594.46   2663.32   44.749  3.0543 41.319  3.3669 3.430222       4.545863  
1 1 1 -1  -12 7  o 126.460 3.6996 154553.20  9025.44   144568.20  12730.94  164642.41  12797.13  122.240 5.4062 130.479 5.0883 -8.239426      7.424175  
1 1 1 -1  -12 8  o 236.170 8.7819 539323.19  39984.16  0.0000     0.0000    539323.19  39984.16  ?       ?      236.170 8.7819 0.000000       8.781945  
1 1 1 -1  -12 9  o 117.651 3.5177 133777.00  7983.52   131903.59  11262.73  135669.09  11318.26  116.770 5.0060 118.430 4.9597 -1.659988      7.046895  
1 1 1 -1  -12 10 o 35.496  3.1929 12264.96   2165.40   0.0000     0.0000    12264.96   2165.40   ?       ?      35.496  3.1929 0.000000       3.192903  
1 1 1 -1  -12 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -12 12 o 36.848  2.2591 13160.30   1599.92   16442.37   2263.23   9881.73    2262.02   41.165  2.8647 31.769  3.7598 9.396925       4.726785  
1 1 1 -1  -12 13 o 152.033 4.2616 223365.09  12500.05  227793.50  17655.02  218913.91  17700.56  153.477 5.9679 150.446 6.1049 3.031204       8.537355  
1 1 1 -1  -12 14 o 118.385 3.6522 135457.91  8339.81   135058.91  12169.54  135811.09  11451.71  118.146 5.3475 118.489 5.0159 -0.3437271     7.331785  
1 1 1 -1  -12 15 o 167.322 4.8815 270566.59  15757.04  280286.91  20906.69  257784.09  23974.68  170.254 6.3698 163.213 7.6273 7.041306       9.937299  
1 1 1 -1  -12 16 o 112.207 3.4872 121691.30  7547.49   112835.30  10918.75  129794.90  10444.56  107.972 5.2522 115.844 4.6782 -7.872849      7.033557  
1 1 1 -1  -12 17 o 43.906  2.3245 18666.61   1963.95   19612.18   2777.01   17720.45   2777.89   44.952  3.2202 42.704  3.3963 2.248287       4.680234  
1 1 1 -1  -12 18 o 70.264  3.7534 47808.40   5074.67   47808.40   5074.67   0.0000     0.0000    70.264  3.7534 ?       ?      0.000000       3.753388  
1 1 1 -1  -12 19 o 96.753  3.1182 90486.06   5818.73   82231.49   8206.64   98830.91   8251.39   92.166  4.6254 101.080 4.2364 -8.913574      6.272294  
1 1 1 -1  -12 20 o 80.043  2.7319 61937.67   4216.73   67284.50   6169.19   57249.33   5776.83   83.387  3.8412 76.900  3.9026 6.486717       5.475891  
1 1 1 -1  -12 21 o 156.615 4.3685 237029.30  13199.74  220886.70  18634.10  253287.30  18700.57  151.111 6.3998 161.849 5.9933 -10.73782      8.767973  
1 1 1 -1  -12 22 o 60.350  3.6114 35293.96   4189.71   0.0000     0.0000    35293.96   4189.71   ?       ?      60.350  3.6114 0.000000       3.611361  
1 1 1 -1  -12 23 o 117.014 3.6098 132338.91  8147.61   119920.20  11829.30  143547.80  11238.33  111.304 5.5204 121.833 4.7858 -10.52808      7.306101  
1 1 1 -1  -12 24 o 180.578 4.9112 315100.91  17111.13  304608.69  24152.93  325673.19  24244.93  177.471 7.0612 183.522 6.8528 -6.051056      9.839784  
1 1 1 -1  -12 25 o 107.406 3.3344 111499.70  6907.89   105338.00  9720.04   117787.70  9819.18   104.334 4.8372 110.349 4.6178 -6.015320      6.687517  
1 1 1 -1  -12 26 o 89.104  2.9505 76748.45   5070.21   74712.91   7257.92   78688.65   7085.90   87.858  4.2906 90.180  4.0792 -2.322556      5.920249  
1 1 1 -1  -12 27 o 97.697  3.1669 92261.27   5967.20   95350.32   8391.50   89101.42   8487.09   99.274  4.3878 95.950  4.5935 3.324356       6.352431  
1 1 1 -1  -12 28 o 66.720  2.6450 43052.24   3401.28   38882.03   4761.69   47396.60   4860.10   63.336  3.9121 69.968  3.6090 -6.631985      5.322544  
1 1 1 -1  -12 29 o 56.896  2.5400 31320.91   2783.94   32614.91   3882.00   29950.78   3994.58   58.013  3.4810 55.567  3.7442 2.445873       5.112390  
1 1 1 -1  -12 30 o 45.171  2.1388 19746.44   1860.50   20845.46   2351.52   17907.05   3042.16   46.388  2.6357 42.904  3.7080 3.484188       4.549302  
1 1 1 -1  -12 31 o 53.021  2.2023 27191.70   2250.14   28769.11   2904.83   24825.23   3557.94   54.514  2.7683 50.572  3.6679 3.941814       4.595347  
1 1 1 -1  -11 1  o 405.501 14.569 1589802.00 113902.70 1589802.00 113902.70 0.0000     0.0000    405.501 14.569 ?       ?      0.000000       14.56864  
1 1 1 -1  -11 2  o 49.467  2.3373 23680.97   2226.56   23842.53   3122.65   23513.87   3175.68   49.583  3.2795 49.233  3.3602 0.3498688      4.695350  
1 1 1 -1  -11 3  o 106.310 3.2936 109234.70  6753.86   103953.00  9512.53   114603.70  9590.75   103.648 4.7651 108.847 4.5727 -5.199242      6.604220  
1 1 1 -1  -11 4  o 205.852 5.4825 409465.81  21775.98  398469.09  30749.51  420529.19  30842.46  202.989 7.8588 208.547 7.6711 -5.558456      10.98209  
1 1 1 -1  -11 5  o 66.517  2.5579 42786.99   3279.77   33202.66   4608.01   52627.52   4669.19   58.495  4.1052 73.752  3.2865 -15.25722      5.258629  
1 1 1 -1  -11 6  o 296.228 7.6118 847886.50  43509.37  776912.62  61490.00  919052.50  61573.17  283.429 11.256 308.337 10.355 -24.90808      15.29482  
1 1 1 -1  -11 7  o 172.099 4.6955 286206.00  15591.48  255363.70  22014.05  317248.91  22085.49  162.470 7.0328 181.149 6.3228 -18.67892      9.457139  
1 1 1 -1  -11 8  o 322.188 8.2378 1003005.00 51214.46  911385.12  72393.41  1094801.00 72463.02  306.977 12.236 336.534 11.165 -29.55649      16.56423  
1 1 1 -1  -11 9  o 141.856 4.0303 194466.09  11029.97  187790.70  15570.68  201189.70  15626.94  139.335 5.7992 144.236 5.6209 -4.900589      8.076177  
1 1 1 -1  -11 10 o 146.688 4.1441 207937.30  11727.71  220534.20  16563.38  195272.80  16607.69  151.018 5.6894 142.078 6.0667 8.940948       8.317122  
1 1 1 -1  -11 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -11 12 o 107.772 4.6985 112365.50  9755.55   112365.50  9755.55   0.0000     0.0000    107.772 4.6985 ?       ?      0.000000       4.698538  
1 1 1 -1  -11 13 o 159.771 4.4294 246677.70  13653.74  236946.00  19284.49  256459.59  19334.21  156.518 6.3934 162.854 6.1586 -6.336853      8.877131  
1 1 1 -1  -11 14 o 150.463 4.4578 218796.50  12939.10  212981.30  19454.19  223409.70  17327.24  148.359 6.8081 151.993 5.9143 -3.633606      9.018331  
1 1 1 -1  -11 15 o 79.070  2.7935 60446.21   4258.97   65343.84   6009.00   55502.38   6037.29   82.175  3.7967 75.702  4.1454 6.473213       5.621341  
1 1 1 -1  -11 16 o 56.277  2.2316 30629.49   2420.55   37952.71   3859.16   25880.02   3107.89   62.612  3.2022 51.676  3.1289 10.93565       4.477070  
1 1 1 -1  -11 17 o 149.736 4.4654 216688.09  12898.11  220376.80  19381.22  213755.80  17280.36  150.924 6.6660 148.663 6.0315 2.261826       8.989666  
1 1 1 -1  -11 18 o 53.714  2.4281 27916.90   2512.25   28065.05   3546.24   27767.66   3559.50   53.802  3.4309 53.513  3.4629 0.2890472      4.874661  
1 1 1 -1  -11 19 o 123.046 3.6531 146325.30  8671.22   160607.09  12238.69  131929.59  12287.37  128.874 4.9265 116.761 5.4644 12.11346       7.357299  
1 1 1 -1  -11 20 o 79.031  3.9613 60462.73   6026.73   60462.73   6026.73   0.0000     0.0000    79.031  3.9613 ?       ?      0.000000       3.961319  
1 1 1 -1  -11 21 o 121.614 3.7191 142946.09  8724.42   129191.40  12743.66  155079.59  11969.13  115.527 5.7298 126.634 4.9035 -11.10753      7.541505  
1 1 1 -1  -11 22 o 186.921 5.0583 337626.09  18242.95  333966.31  25761.62  341307.31  25837.41  185.835 7.1918 187.871 7.1343 -2.036560      10.13014  
1 1 1 -1  -11 23 o 30.038  1.8458 8745.40    1065.57   6010.65    1768.56   10303.91   1335.10   24.657  3.8390 32.597  2.1326 -7.939781      4.391557  
1 1 1 -1  -11 24 o 195.630 5.2492 369815.81  19813.63  341558.81  27971.93  398270.91  28069.74  187.917 7.7242 202.964 7.1725 -15.04662      10.54081  
1 1 1 -1  -11 25 o 70.023  2.6599 47413.91   3590.44   37300.21   5031.60   57906.46   5124.97   62.008  4.2270 77.363  3.4389 -15.35511      5.449148  
1 1 1 -1  -11 26 o 56.003  2.5028 30345.60   2700.09   30666.68   3821.74   30025.60   3815.29   56.244  3.5364 55.649  3.5689 0.5954208      5.024264  
1 1 1 -1  -11 27 o 61.836  2.3824 36977.02   2839.72   40880.61   4376.96   34139.51   3731.72   64.972  3.5012 59.371  3.2673 5.601742       4.788910  
1 1 1 -1  -11 28 o 32.590  2.4587 10314.07   1536.07   12122.01   2154.28   8444.23    2190.84   35.287  3.1959 29.305  3.9735 5.982176       5.099210  
1 1 1 -1  -11 29 o 55.287  2.5134 29576.32   2676.61   26031.63   3724.60   33361.89   3849.06   51.786  3.7496 58.680  3.4112 -6.894012      5.069114  
1 1 1 -1  -11 30 o 58.197  3.5608 32826.20   3982.84   32826.20   3982.84   0.0000     0.0000    58.197  3.5608 ?       ?      0.000000       3.560802  
1 1 1 -1  -11 31 o 35.483  3.3360 12264.65   2259.16   0.0000     0.0000    12264.65   2259.16   ?       ?      35.483  3.3360 0.000000       3.336001  
1 1 1 -1  -11 32 o 65.604  2.6078 41624.31   3297.36   40596.84   4585.55   42724.41   4744.87   64.736  3.6831 66.414  3.7142 -1.678276      5.230745  
1 1 1 -1  -10 1  o 245.049 6.4044 580230.81  30282.03  554771.81  42775.45  605808.69  42875.25  239.515 9.2651 250.319 8.8832 -10.80449      12.83568  
1 1 1 -1  -10 2  o 151.761 4.2607 222568.20  12475.08  223747.80  17588.76  221374.00  17696.59  152.105 5.9995 151.291 6.0691 0.8130341      8.533978  
1 1 1 -1  -10 3  o 200.112 5.3376 386949.81  20609.13  352318.50  29093.48  421830.91  29198.24  190.851 7.9107 208.885 7.2490 -18.03404      10.72971  
1 1 1 -1  -10 4  o 47.621  2.2964 21948.13   2105.67   20046.27   2946.35   23933.60   3010.42   45.438  3.3819 49.686  3.1536 -4.247856      4.624158  
1 1 1 -1  -10 5  o 96.563  3.0982 90130.03   5770.10   92202.55   8123.50   88019.69   8197.29   97.622  4.3196 95.371  4.4631 2.251099       6.211099  
1 1 1 -1  -10 6  o 136.452 3.9154 179936.80  10307.07  178673.30  14539.87  181213.00  14613.21  135.915 5.5511 136.880 5.5396 -0.9646149     7.842267  
1 1 1 -1  -10 7  o 313.342 8.0250 948683.31  48521.61  872150.00  68582.73  1025383.00 68657.17  300.302 11.849 325.686 10.931 -25.38388      16.12117  
1 1 1 -1  -10 8  o 133.115 3.8388 171244.91  9858.24   160837.20  13911.98  181741.91  13971.54  128.939 5.6003 137.090 5.2872 -8.150787      7.701804  
1 1 1 -1  -10 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -10 10 o 45.016  2.2730 19617.29   1969.62   16532.80   2768.31   22779.46   2802.95   41.229  3.5101 48.477  3.0088 -7.247925      4.623202  
1 1 1 -1  -10 11 o 235.794 8.7687 537608.88  39860.21  0.0000     0.0000    537608.88  39860.21  ?       ?      235.794 8.7687 0.000000       8.768671  
1 1 1 -1  -10 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -10 13 o 225.790 5.9491 492620.00  25918.52  481300.81  36626.48  503973.69  36682.23  223.096 8.5167 228.305 8.3337 -5.208542      11.91577  
1 1 1 -1  -10 14 o 42.586  3.2718 17615.56   2670.25   17615.56   2670.25   0.0000     0.0000    42.586  3.2718 ?       ?      0.000000       3.271834  
1 1 1 -1  -10 15 o 38.378  3.2363 14323.07   2376.25   0.0000     0.0000    14323.07   2376.25   ?       ?      38.378  3.2363 0.000000       3.236278  
1 1 1 -1  -10 16 o 116.440 3.5086 131039.50  7880.87   141909.91  11123.62  120084.20  11166.98  121.135 4.7642 111.396 5.2052 9.739380       7.056365  
1 1 1 -1  -10 17 o 103.212 3.2453 102965.50  6460.63   111115.00  9116.08   94741.86   9157.48   107.181 4.4136 98.937  4.8072 8.244133       6.525980  
1 1 1 -1  -10 18 o 78.204  2.7843 59130.66   4198.38   56590.29   5919.60   61701.84   5955.37   76.449  4.0237 79.843  3.8738 -3.394569      5.585376  
1 1 1 -1  -10 19 o 235.337 6.6453 535211.81  30171.71  503556.81  46975.46  557440.62  39364.79  228.112 10.693 240.120 8.5023 -12.00766      13.66133  
1 1 1 -1  -10 20 o 54.450  2.7393 28700.75   2871.23   0.0000     0.0000    28700.75   2871.23   ?       ?      54.450  2.7393 0.000000       2.739287  
1 1 1 -1  -10 21 o 8.5219  2.7225 684.195    505.773   1075.38    629.577   -27.7208   849.322   10.432  2.9781 7.6488  3.2623 2.783071       4.417148  
1 1 1 -1  -10 22 o 121.896 3.6289 143603.41  8533.23   141066.00  12029.65  146173.30  12106.34  120.757 5.1703 122.930 5.1106 -2.173019      7.269824  
1 1 1 -1  -10 23 o 58.332  2.1873 32901.65   2459.63   28503.22   3866.96   35890.27   3187.55   54.204  3.7166 60.906  2.7168 -6.701897      4.603747  
1 1 1 -1  -10 24 o 89.970  2.9998 78248.44   5204.83   71296.87   7315.27   85375.55   7407.05   85.814  4.4291 93.941  4.0926 -8.127075      6.030474  
1 1 1 -1  -10 25 o 21.342  2.4292 4455.01    983.406   3087.96    1359.29   5956.35    1424.49   17.532  4.0899 24.648  3.0582 -7.115681      5.106876  
1 1 1 -1  -10 26 o 58.427  2.4998 33023.66   2814.15   29628.10   3936.96   36571.18   4024.09   55.268  3.7100 61.447  3.4044 -6.179237      5.035274  
1 1 1 -1  -10 27 o 81.965  2.8905 64951.86   4568.17   68253.68   6408.05   61539.95   6514.00   83.981  3.9623 79.719  4.2464 4.261566       5.807893  
1 1 1 -1  -10 28 o 71.744  2.7233 49772.78   3766.31   47588.62   5262.63   52066.06   5392.49   70.094  3.9031 73.331  3.8209 -3.237419      5.462053  
1 1 1 -1  -10 29 o 84.931  4.0874 69812.87   6684.40   69812.87   6684.40   0.0000     0.0000    84.931  4.0874 ?       ?      0.000000       4.087368  
1 1 1 -1  -10 30 o 67.557  3.2322 44171.22   4204.70   0.0000     0.0000    44171.22   4204.70   ?       ?      67.557  3.2322 0.000000       3.232167  
1 1 1 -1  -10 31 o 51.089  2.0360 25242.90   2004.80   23176.85   3251.45   26510.16   2546.46   48.869  3.4677 52.336  2.5269 -3.466652      4.290712  
1 1 1 -1  -9  1  o 85.161  2.8826 70109.22   4734.05   60014.02   6645.59   80510.04   6745.44   78.714  4.3891 91.231  3.8372 -12.51671      5.829915  
1 1 1 -1  -9  2  o 72.756  2.6620 51181.56   3733.97   42811.46   5234.61   59852.57   5327.87   66.459  4.0984 78.652  3.5165 -12.19234      5.400290  
1 1 1 -1  -9  3  o 160.657 4.4502 249419.09  13794.03  245596.80  19453.98  253284.00  19561.87  159.356 6.3340 161.837 6.2708 -2.481064      8.913053  
1 1 1 -1  -9  4  o 202.009 5.3814 394318.81  20975.11  367381.19  29609.98  421451.19  29716.89  194.896 7.8832 208.787 7.3817 -13.89024      10.79971  
1 1 1 -1  -9  5  o 176.374 6.8177 300825.81  23178.26  0.0000     0.0000    300825.81  23178.26  ?       ?      176.374 6.8177 0.000000       6.817676  
1 1 1 -1  -9  6  o 162.304 4.4828 254558.20  14037.45  252017.09  19810.88  257120.59  19893.28  161.428 6.3672 163.058 6.3294 -1.630280      8.977880  
1 1 1 -1  -9  7  o 174.924 6.7659 295903.50  22813.27  0.0000     0.0000    295903.50  22813.27  ?       ?      174.924 6.7659 0.000000       6.765921  
1 1 1 -1  -9  8  o 369.879 9.4071 1321908.00 67141.69  1288361.00 94915.25  1355508.00 94990.16  365.025 13.487 374.441 13.157 -9.415741      18.84161  
1 1 1 -1  -9  9  o 279.925 7.2251 757135.81  39025.66  709027.88  55155.10  805367.81  55226.20  270.770 10.568 288.629 9.9225 -17.85910      14.49610  
1 1 1 -1  -9  10 o 254.857 6.6320 627603.31  32613.66  601522.50  46091.50  653754.62  46153.91  249.405 9.5873 260.037 9.2051 -10.63210      13.29097  
1 1 1 -1  -9  11 o 115.163 3.4760 128179.70  7721.91   141964.59  10901.24  114297.20  10939.73  121.162 4.6676 108.672 5.2280 12.49092       7.008449  
1 1 1 -1  -9  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -9  13 o 147.616 6.6169 210832.80  18815.48  210832.80  18815.48  0.0000     0.0000    147.616 6.6169 ?       ?      0.000000       6.616946  
1 1 1 -1  -9  14 o 234.485 6.1625 531288.12  27882.03  551958.81  39402.42  510557.00  39459.94  238.933 8.5530 229.771 8.9095 9.161148       12.35045  
1 1 1 -1  -9  15 o 251.922 6.5684 613236.19  31928.92  598923.88  45124.30  627586.69  45184.38  248.872 9.4056 254.773 9.1985 -5.901428      13.15592  
1 1 1 -1  -9  16 o 424.288 10.757 1739401.00 88073.16  1818300.00 124523.10 1660423.00 124585.40 433.688 14.890 414.383 15.596 19.30444       21.56242  
1 1 1 -1  -9  17 o 75.227  2.7347 54716.72   3966.29   57149.86   5592.57   52254.48   5625.93   76.839  3.7804 73.456  3.9808 3.383560       5.489772  
1 1 1 -1  -9  18 o 155.733 4.5950 234389.70  13804.49  226648.00  20812.49  240471.00  18446.04  153.043 7.0608 157.692 6.0684 -4.648880      9.310205  
1 1 1 -1  -9  19 o 92.163  3.0138 82106.99   5357.02   80201.40   7496.96   84095.11   7657.55   91.036  4.2762 93.225  4.2646 -2.188957      6.039279  
1 1 1 -1  -9  20 o 66.259  2.2285 42440.67   2847.55   40520.86   4020.41   44373.21   4033.72   64.699  3.2279 67.719  3.0925 -3.019325      4.470221  
1 1 1 -1  -9  21 o 62.103  2.5456 37303.54   3046.53   36514.25   4278.54   38115.29   4338.99   61.387  3.6252 62.724  3.5971 -1.337589      5.106924  
1 1 1 -1  -9  22 o 58.424  2.5006 33020.17   2814.85   32196.62   3945.50   33873.88   4017.06   57.634  3.5622 59.123  3.5343 -1.489399      5.018072  
1 1 1 -1  -9  23 o 111.438 3.4138 120025.50  7338.25   114086.10  10333.31  126068.40  10422.98  108.584 4.9406 114.164 4.7378 -5.579681      6.845185  
1 1 1 -1  -9  24 o 145.958 4.1380 205875.59  11652.29  195270.91  16422.75  216626.50  16535.48  142.080 5.9988 149.671 5.7313 -7.591324      8.296563  
1 1 1 -1  -9  25 o 39.620  1.8823 15191.67   1436.12   14358.28   2435.09   15636.13   1778.31   38.419  3.3144 40.175  2.3017 -1.756184      4.035233  
1 1 1 -1  -9  26 o 35.300  2.2986 12083.42   1558.48   9965.48    2173.14   14326.23   2236.28   31.925  3.5867 38.398  3.0405 -6.473373      4.702060  
1 1 1 -1  -9  27 o 48.925  2.4198 23170.21   2279.29   21925.23   3228.42   24407.48   3218.41   47.519  3.5435 50.165  3.3411 -2.645878      4.870261  
1 1 1 -1  -9  28 o 53.655  3.4027 27910.39   3507.71   27910.39   3507.71   0.0000     0.0000    53.655  3.4027 ?       ?      0.000000       3.402719  
1 1 1 -1  -9  29 o 62.463  2.5530 37736.68   3073.15   38066.56   4281.67   37386.17   4413.51   62.687  3.5513 62.114  3.6960 0.5730095      5.125651  
1 1 1 -1  -9  30 f 86.694  2.9057 72655.75   4857.94   75706.54   6685.44   69242.81   7071.10   88.459  3.9232 84.570  4.3441 3.888809       5.853442  
1 1 1 -1  -9  31 o 60.382  2.2678 35255.62   2639.76   38063.67   3390.89   30935.89   4205.71   62.722  2.8065 56.469  3.8802 6.253384       4.788736  
1 1 1 -1  -8  1  o 203.608 5.4339 400588.50  21347.62  397489.91  30118.19  403716.91  30262.52  202.745 7.7062 204.330 7.6828 -1.585083      10.88166  
1 1 1 -1  -8  2  o 218.196 5.7793 460043.50  24331.75  468925.09  34340.11  451088.81  34480.89  220.221 8.0882 215.979 8.2821 4.241959       11.57638  
1 1 1 -1  -8  3  o 184.085 4.9838 327456.91  17701.50  331629.81  24967.56  323239.59  25100.36  185.190 6.9938 182.824 7.1228 2.366013       9.982304  
1 1 1 -1  -8  4  o 176.913 4.7985 302438.09  16379.26  275301.31  23105.55  329850.09  23222.42  168.702 7.1079 184.709 6.5204 -16.00739      9.645592  
1 1 1 -1  -8  5  o 140.682 4.0077 191262.20  10877.34  196209.80  15334.70  186252.00  15431.51  142.438 5.5855 138.764 5.7710 3.674805       8.031338  
1 1 1 -1  -8  6  o 40.665  2.1991 16014.20   1720.54   12937.97   2410.65   19208.38   2456.43   36.440  3.4673 44.508  2.8732 -8.068638      4.502993  
1 1 1 -1  -8  7  o 433.123 15.516 1813757.00 129571.50 1813757.00 129571.50 0.0000     0.0000    433.123 15.516 ?       ?      0.000000       15.51568  
1 1 1 -1  -8  8  o 128.199 3.8690 158840.50  9567.95   148186.70  14099.22  167935.00  13026.60  123.740 5.9172 131.778 5.1285 -8.038132      7.830371  
1 1 1 -1  -8  9  o 98.322  3.1309 93442.04   5937.38   94766.61   8356.58   92091.70   8437.44   98.970  4.3830 97.555  4.4905 1.414436       6.275014  
1 1 1 -1  -8  10 o 180.948 4.9058 316393.19  17127.41  312126.59  24187.47  320684.09  24256.31  179.654 6.9848 182.107 6.9097 -2.452652      9.824986  
1 1 1 -1  -8  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -8  12 o 310.642 11.294 933026.69  67640.98  933026.69  67640.98  0.0000     0.0000    310.642 11.294 ?       ?      0.000000       11.29388  
1 1 1 -1  -8  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -8  14 o 103.503 3.2448 103546.10  6477.83   108612.80  9137.91   98427.85   9184.35   105.963 4.4755 100.852 4.7288 5.111343       6.510865  
1 1 1 -1  -8  15 o 83.941  2.8744 68117.41   4652.78   63450.56   6559.83   72842.16   6600.42   80.953  4.2104 86.765  3.9495 -5.811813      5.772877  
1 1 1 -1  -8  16 o 329.000 11.937 1046555.00 75715.09  0.0000     0.0000    1046555.00 75715.09  ?       ?      329.000 11.937 0.000000       11.93652  
1 1 1 -1  -8  17 o 65.465  2.3774 41437.43   3000.67   40997.61   3944.66   42041.45   4622.73   65.084  3.1477 65.883  3.6475 -0.7994919     4.817915  
1 1 1 -1  -8  18 o 90.657  2.9307 79443.75   5124.29   77855.83   7250.15   81028.77   7243.53   89.696  4.1971 91.513  4.1091 -1.817398      5.873726  
1 1 1 -1  -8  19 o 55.863  2.2100 30181.00   2379.49   27503.09   3049.27   34350.92   3805.07   53.286  2.9749 59.552  3.3217 -6.265545      4.459163  
1 1 1 -1  -8  20 o 110.778 3.3956 118608.10  7255.90   110835.00  10226.64  126487.80  10296.49  107.022 4.9615 114.357 4.6721 -7.335060      6.815071  
1 1 1 -1  -8  21 o 39.023  2.3193 14755.91   1739.97   15253.56   2426.76   14229.44   2496.07   39.616  3.1991 38.236  3.4163 1.380787       4.680314  
1 1 1 -1  -8  22 o 150.942 4.5077 220195.30  13125.13  208229.59  17549.71  235382.91  19771.82  146.718 6.2078 155.992 6.5780 -9.273956      9.044703  
1 1 1 -1  -8  23 o 110.613 3.4023 118256.70  7259.22   120329.90  10220.49  116146.20  10312.30  111.530 4.7561 109.565 4.8859 1.965317       6.818547  
1 1 1 -1  -8  24 o 117.296 3.6435 132979.00  8243.27   132659.41  11963.78  133267.91  11374.05  117.091 5.3045 117.372 5.0295 -0.2808990     7.309859  
1 1 1 -1  -8  25 o 35.351  1.8571 12100.17   1263.37   12432.56   1535.00   11402.21   2224.35   35.813  2.2305 34.193  3.4141 1.619644       4.078102  
1 1 1 -1  -8  26 o 107.866 3.4121 112460.80  7098.81   112281.50  10167.19  112631.30  9915.97   107.722 4.9001 107.896 4.7706 -0.1738510     6.838845  
1 1 1 -1  -8  27 o 57.488  2.7763 31986.31   3073.19   31986.31   3073.19   0.0000     0.0000    57.488  2.7763 ?       ?      0.000000       2.776315  
1 1 1 -1  -8  28 o 22.922  2.3241 5125.50    1014.58   5875.53    1412.39   4325.82    1458.38   24.478  3.0541 20.847  3.7608 3.631031       4.844659  
1 1 1 -1  -8  29 o 98.430  3.1670 93649.14   6012.36   94660.52   8414.69   92594.29   8593.64   98.913  4.4162 97.818  4.5617 1.094337       6.349184  
1 1 1 -1  -8  30 o 30.260  2.2702 8891.50    1316.98   8212.50    1825.14   9629.09    1902.24   28.974  3.3218 31.418  3.1788 -2.444555      4.597771  
1 1 1 -1  -8  31 o 20.268  2.4095 4022.60    924.669   5010.80    1287.75   2970.77    1328.57   22.578  3.0297 17.196  4.0652 5.382420       5.070007  
1 1 1 -1  -7  1  o 151.154 4.2215 220789.00  12310.90  203391.30  17325.37  238531.80  17496.37  145.001 6.2014 157.065 5.7780 -12.06459      8.475997  
1 1 1 -1  -7  2  o 120.814 3.5950 141065.59  8378.35   151650.91  11777.81  130221.30  11921.05  125.226 4.8795 116.007 5.3354 9.219116       7.230202  
1 1 1 -1  -7  3  o 117.915 3.5321 134378.09  8034.18   146044.00  11299.63  122450.90  11425.51  122.890 4.7703 112.488 5.2741 10.40208       7.111422  
1 1 1 -1  -7  4  o 245.408 6.4010 581930.69  30310.59  560565.62  42801.03  603425.31  42930.54  240.766 9.2222 249.825 8.9125 -9.058975      12.82499  
1 1 1 -1  -7  5  o 81.585  2.8104 64348.70   4421.36   66661.13   6210.35   61972.03   6296.01   82.997  3.8854 80.008  4.0883 2.989067       5.640088  
1 1 1 -1  -7  6  o 53.125  3.3070 27357.86   3376.04   27357.86   3376.04   0.0000     0.0000    53.125  3.3070 ?       ?      0.000000       3.307013  
1 1 1 -1  -7  7  o 53.554  3.3773 27804.40   3475.16   0.0000     0.0000    27804.40   3475.16   ?       ?      53.554  3.3773 0.000000       3.377283  
1 1 1 -1  -7  8  o 205.514 5.4700 408121.00  21690.52  401904.41  30632.29  414372.59  30717.95  203.866 7.7948 207.012 7.6970 -3.146286      10.95462  
1 1 1 -1  -7  9  o 245.811 6.4193 583843.69  30447.08  576654.00  43018.14  591060.62  43099.33  244.205 9.1377 247.244 9.0416 -3.039413      12.85488  
1 1 1 -1  -7  10 o 47.244  2.2883 21603.01   2081.58   18726.65   2921.86   24567.42   2966.25   43.901  3.4746 50.347  3.0652 -6.446365      4.633444  
1 1 1 -1  -7  11 o 322.654 11.715 1006574.00 72876.11  0.0000     0.0000    1006574.00 72876.11  ?       ?      322.654 11.715 0.000000       11.71494  
1 1 1 -1  -7  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -7  13 o 140.264 5.6838 190284.50  15364.23  0.0000     0.0000    190284.50  15364.23  ?       ?      140.264 5.6838 0.000000       5.683761  
1 1 1 -1  -7  14 o 110.163 4.9872 117424.50  10582.64  117424.50  10582.64  0.0000     0.0000    110.163 4.9872 ?       ?      0.000000       4.987205  
1 1 1 -1  -7  15 o 242.642 9.0037 569283.50  42117.29  0.0000     0.0000    569283.50  42117.29  ?       ?      242.642 9.0037 0.000000       9.003657  
1 1 1 -1  -7  16 o 83.810  2.7329 67897.59   4417.46   73310.25   6254.91   62511.39   6239.59   87.053  3.7292 80.359  4.0335 6.694336       5.493279  
1 1 1 -1  -7  17 o 70.156  3.7743 47663.88   5094.83   0.0000     0.0000    47663.88   5094.83   ?       ?      70.156  3.7743 0.000000       3.774287  
1 1 1 -1  -7  18 o 93.854  3.0497 85146.70   5520.26   79389.95   7744.88   91091.38   7870.28   90.565  4.4417 97.035  4.2098 -6.470284      6.119762  
1 1 1 -1  -7  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -7  20 o 57.033  3.5417 31530.04   3881.71   0.0000     0.0000    31530.04   3881.71   ?       ?      57.033  3.5417 0.000000       3.541727  
1 1 1 -1  -7  21 o 283.329 7.9876 775759.31  43661.98  768989.12  68573.76  780375.19  56623.06  281.919 12.627 284.096 10.338 -2.176147      16.31913  
1 1 1 -1  -7  22 o 97.278  3.1397 91471.38   5890.60   84444.81   8299.76   98603.27   8361.72   93.402  4.6156 100.961 4.2984 -7.558556      6.307135  
1 1 1 -1  -7  23 o 154.580 4.3307 230912.80  12915.49  227090.91  18208.99  234782.41  18322.06  153.232 6.1659 155.812 6.1008 -2.580063      8.673953  
1 1 1 -1  -7  24 o 169.529 4.6670 277725.69  15265.07  278214.50  21526.53  277231.31  21650.13  169.615 6.5843 169.312 6.6341 0.3023834      9.346880  
1 1 1 -1  -7  25 o 135.372 3.9254 177101.50  10251.45  189749.20  14439.27  164246.80  14556.94  140.079 5.3474 130.292 5.7998 9.787003       7.888711  
1 1 1 -1  -7  26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -7  27 o 82.550  2.7850 65876.91   4433.62   72607.60   6435.36   59795.80   6116.93   86.629  3.8563 78.589  4.0440 8.039696       5.587900  
1 1 1 -1  -7  28 o 72.072  2.6823 50226.13   3726.88   46414.99   5205.42   54234.32   5338.30   69.221  3.9098 74.852  3.7044 -5.631493      5.386038  
1 1 1 -1  -7  29 o 66.923  2.4147 43303.16   3115.66   45187.44   4725.05   41853.63   4144.28   68.314  3.5942 65.755  3.2738 2.558807       4.861698  
1 1 1 -1  -7  30 o 54.628  1.9215 28851.03   2023.96   28304.17   2853.35   29404.80   2871.35   54.071  2.7414 55.117  2.7058 -1.045689      3.851869  
1 1 1 -1  -7  31 o 17.587  2.1169 3029.84    704.548   4100.93    1186.33   2446.23    875.707   20.375  3.1137 15.654  3.0060 4.721217       4.327949  
1 1 1 -1  -6  1  o 114.546 3.4404 126810.10  7602.07   110358.50  10681.86  143694.30  10821.39  106.780 5.1956 121.902 4.6049 -15.12191      6.942585  
1 1 1 -1  -6  2  o 90.601  2.9805 79347.30   5207.87   77554.73   7308.36   81196.57   7423.06   89.520  4.2394 91.603  4.2073 -2.083817      5.972785  
1 1 1 -1  -6  3  o 35.200  2.1376 12008.61   1446.31   8458.29    2016.91   15766.78   2075.11   29.373  3.6329 40.319  2.6802 -10.94644      4.514613  
1 1 1 -1  -6  4  o 140.677 5.6935 191407.00  15436.05  0.0000     0.0000    191407.00  15436.05  ?       ?      140.677 5.6935 0.000000       5.693521  
1 1 1 -1  -6  5  o 284.512 10.413 782675.50  57116.80  0.0000     0.0000    782675.50  57116.80  ?       ?      284.512 10.413 0.000000       10.41279  
1 1 1 -1  -6  6  o 58.060  2.4153 32606.69   2702.28   28384.11   3789.26   36976.62   3854.80   54.094  3.6486 61.797  3.2414 -7.702587      4.880398  
1 1 1 -1  -6  7  o 202.431 7.6359 396253.59  29798.07  396253.59  29798.07  0.0000     0.0000    202.431 7.6359 ?       ?      0.000000       7.635890  
1 1 1 -1  -6  8  o 141.559 4.0198 193654.59  10978.27  189744.70  15481.28  197609.70  15570.33  140.062 5.7356 142.944 5.6515 -2.881485      8.052052  
1 1 1 -1  -6  9  o 184.390 4.9791 328543.00  17714.19  315676.19  25008.97  341498.09  25094.56  180.667 7.1821 187.932 6.9262 -7.264771      9.977736  
1 1 1 -1  -6  10 o 324.238 8.3040 1015811.00 51954.77  1011860.00 73433.71  1019771.00 73516.65  323.499 11.774 324.764 11.741 -1.265137      16.62748  
1 1 1 -1  -6  11 o 280.823 7.2568 761997.62  39322.67  753726.81  55572.04  770291.50  55649.36  279.197 10.324 282.256 10.226 -3.059021      14.53150  
1 1 1 -1  -6  12 o 142.777 4.0576 196999.50  11176.65  202848.30  15772.54  191100.59  15840.02  144.829 5.6500 140.558 5.8482 4.270981       8.131661  
1 1 1 -1  -6  13 o 193.807 5.2136 362954.59  19495.71  384237.09  27541.43  341580.00  27600.88  199.352 7.1655 187.927 7.6209 11.42429       10.46049  
1 1 1 -1  -6  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -6  15 o 177.713 4.8366 305183.59  16583.85  294648.59  23419.49  315779.19  23486.86  174.545 6.9617 180.713 6.7417 -6.168304      9.690962  
1 1 1 -1  -6  16 o 137.736 3.9548 183337.80  10508.88  185145.80  14828.82  181513.70  14895.00  138.359 5.5610 136.989 5.6423 1.369400       7.922152  
1 1 1 -1  -6  17 o 126.384 4.0193 154390.80  9797.67   160152.50  13855.40  148628.20  13856.59  128.664 5.5894 123.929 5.8058 4.734642       8.059098  
1 1 1 -1  -6  18 o 76.399  3.9239 56509.82   5770.06   0.0000     0.0000    56509.82   5770.06   ?       ?      76.399  3.9239 0.000000       3.923901  
1 1 1 -1  -6  19 o 210.546 5.9706 428394.50  24252.53  392439.31  37481.87  454289.19  31808.67  201.366 9.6666 216.770 7.6101 -15.40367      12.30275  
1 1 1 -1  -6  20 o 216.766 5.7458 454032.41  24031.87  445655.00  33940.12  462455.50  34032.46  214.676 8.2016 218.695 8.0718 -4.019669      11.50741  
1 1 1 -1  -6  21 o 302.399 7.7736 883582.31  45359.59  838700.88  64098.59  928602.62  64197.81  294.500 11.291 309.923 10.742 -15.42377      15.58479  
1 1 1 -1  -6  22 o 118.421 3.6519 135541.70  8341.81   141125.80  11436.34  129192.80  12194.32  120.794 4.9127 115.540 5.4807 5.254089       7.360214  
1 1 1 -1  -6  23 o 59.823  3.5323 34677.48   4062.70   34677.48   4062.70   0.0000     0.0000    59.823  3.5323 ?       ?      0.000000       3.532274  
1 1 1 -1  -6  24 o 150.424 4.2487 218665.70  12330.08  230283.59  17378.77  206889.91  17496.56  154.320 5.8419 146.244 6.2092 8.075256       8.525346  
1 1 1 -1  -6  25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -6  26 o 53.923  2.0822 28118.25   2164.25   28732.84   2716.21   27049.62   3581.70   54.488  2.5887 52.809  3.5323 1.678452       4.379281  
1 1 1 -1  -6  27 o 37.634  2.2403 13724.69   1620.86   14272.73   2251.19   13134.76   2335.63   38.324  3.0673 36.731  3.3287 1.592464       4.526422  
1 1 1 -1  -6  28 o 85.811  2.9384 71186.12   4862.32   77860.16   6799.29   64200.65   6956.10   89.710  3.9341 81.419  4.4408 8.291115       5.932789  
1 1 1 -1  -6  29 o 20.053  2.3706 3937.09    900.303   3479.13    1250.44   4430.02    1297.29   18.666  3.5992 21.170  3.2790 -2.504133      4.868907  
1 1 1 -1  -6  30 o 67.195  3.6572 43727.49   4727.93   43727.49   4727.93   0.0000     0.0000    67.195  3.6572 ?       ?      0.000000       3.657181  
1 1 1 -1  -6  31 o 25.419  2.2972 6290.10    1115.55   7090.56    1546.50   5421.80    1610.72   26.929  3.0261 23.413  3.6839 3.516106       4.767445  
1 1 1 -1  -5  1  o 71.629  2.6553 49610.28   3666.75   47763.57   5147.40   51512.80   5224.61   70.228  3.8096 72.945  3.7211 -2.716614      5.325339  
1 1 1 -1  -5  2  f 113.515 3.4383 124539.00  7528.73   121783.30  10603.60  127340.50  10691.42  112.197 4.9056 114.735 4.8360 -2.539070      6.888525  
1 1 1 -1  -5  3  o 139.489 3.9922 188033.91  10743.22  200004.00  15151.56  175931.20  15235.21  143.816 5.4653 134.853 5.8640 8.962418       8.015998  
1 1 1 -1  -5  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -5  5  o 154.719 4.3115 231326.50  12870.07  227347.70  18158.15  235343.09  18244.21  153.319 6.1451 155.999 6.0674 -2.679993      8.635674  
1 1 1 -1  -5  6  o 132.842 3.8322 170541.59  9820.99   168732.30  13845.29  172373.91  13933.07  132.078 5.4397 133.499 5.4155 -1.421051      7.675792  
1 1 1 -1  -5  7  o 79.067  2.6591 60434.63   4054.63   64147.36   5948.74   57213.23   5541.16   81.418  3.7938 76.884  3.7432 4.533951       5.329574  
1 1 1 -1  -5  8  o 38.589  2.1792 14424.66   1617.38   13537.75   2265.00   15347.42   2310.31   37.308  3.1737 39.752  3.0323 -2.443417      4.389462  
1 1 1 -1  -5  9  o 296.832 7.6420 851354.62  43771.06  851212.12  61853.59  851497.38  61949.77  296.709 10.813 296.758 10.828 -0.4922485E-01 15.30202  
1 1 1 -1  -5  10 o 80.152  3.9750 62186.75   6133.80   0.0000     0.0000    62186.75   6133.80   ?       ?      80.152  3.9750 0.000000       3.975039  
1 1 1 -1  -5  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -5  12 o 222.747 5.8791 479430.00  25268.16  478745.31  35696.82  480117.41  35772.45  222.510 8.3218 222.829 8.3275 -0.3188629     11.77280  
1 1 1 -1  -5  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -5  14 o 230.106 8.5846 511986.91  38081.50  0.0000     0.0000    511986.91  38081.50  ?       ?      230.106 8.5846 0.000000       8.584576  
1 1 1 -1  -5  15 o 131.946 5.4110 168391.30  13758.72  168391.30  13758.72  0.0000     0.0000    131.946 5.4110 ?       ?      0.000000       5.410976  
1 1 1 -1  -5  16 o 124.946 3.7861 150882.91  9125.14   133956.30  13384.85  165582.09  12473.12  117.634 5.9108 130.857 4.9446 -13.22269      7.706236  
1 1 1 -1  -5  17 o 106.714 3.3591 110070.00  6914.08   105145.40  9907.96   114744.50  9653.00   104.234 4.9361 108.913 4.5997 -4.678955      6.747024  
1 1 1 -1  -5  18 o 88.522  2.9668 75751.13   5064.80   74996.66   7129.88   76519.65   7195.99   88.029  4.2061 88.921  4.2023 -0.8915253     5.945686  
1 1 1 -1  -5  19 o 112.694 3.4415 122745.80  7481.07   131224.09  10539.80  114137.40  10620.31  116.481 4.6950 108.603 5.0778 7.878265       6.915703  
1 1 1 -1  -5  20 o 121.001 3.7127 141509.41  8665.59   147466.80  11849.68  134661.00  12704.98  123.479 4.9794 117.960 5.5931 5.519737       7.488421  
1 1 1 -1  -5  21 o 76.699  2.7681 56877.62   4093.46   56302.73   5747.61   57469.39   5831.35   76.259  3.9158 77.047  3.9321 -0.7872772     5.549320  
1 1 1 -1  -5  22 o 97.715  3.1526 92295.00   5941.44   89235.56   8371.42   95400.23   8433.86   96.026  4.5270 99.300  4.4089 -3.273926      6.319185  
1 1 1 -1  -5  23 o 139.643 6.2709 188674.80  16868.34  188674.80  16868.34  0.0000     0.0000    139.643 6.2709 ?       ?      0.000000       6.270936  
1 1 1 -1  -5  24 o 120.055 5.1120 139427.09  11825.22  0.0000     0.0000    139427.09  11825.22  ?       ?      120.055 5.1120 0.000000       5.112043  
1 1 1 -1  -5  25 f 97.728  3.1366 92317.75   5912.12   88982.26   8292.21   95766.27   8431.54   95.891  4.4903 99.491  4.3992 -3.600006      6.286105  
1 1 1 -1  -5  26 o 18.012  2.2745 3182.55    773.571   4580.23    1078.51   1701.60    1110.17   21.619  2.6377 13.241  4.0030 8.378449       4.793893  
1 1 1 -1  -5  27 o 27.583  2.1921 7392.71    1158.06   8083.41    1605.47   6643.54    1672.04   28.785  2.9289 26.008  3.4111 2.776800       4.495999  
1 1 1 -1  -5  28 o 49.402  2.3457 23618.86   2231.48   20180.99   3089.64   27367.74   3226.37   45.579  3.5377 53.144  3.1579 -7.564751      4.742101  
1 1 1 -1  -5  29 o 82.821  2.8776 66314.18   4595.55   66743.29   6407.67   65859.68   6594.54   83.042  4.0073 82.482  4.1533 0.5600357      5.771370  
1 1 1 -1  -5  30 o 38.061  2.2983 14038.88   1681.43   16785.77   2327.76   11041.84   2431.44   41.592  2.9165 33.600  3.8145 7.991489       4.801722  
1 1 1 -1  -5  31 o 37.618  2.2928 13715.04   1657.78   15061.17   2292.68   12240.09   2399.88   39.377  3.0384 35.425  3.5559 3.951351       4.677218  
1 1 1 -1  -4  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -4  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -4  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -4  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -4  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -4  6  o 59.505  2.4488 34248.25   2808.08   37797.37   3945.01   30603.18   3997.98   62.479  3.2810 56.175  3.7060 6.304188       4.949695  
1 1 1 -1  -4  7  o 194.066 5.2013 363923.81  19476.16  352013.81  27497.22  375914.19  27589.92  190.786 7.4775 197.174 7.2579 -6.388275      10.42064  
1 1 1 -1  -4  8  o 137.755 5.5645 183536.30  14772.93  183536.30  14772.93  0.0000     0.0000    137.755 5.5645 ?       ?      0.000000       5.564480  
1 1 1 -1  -4  9  o 183.762 7.0256 326545.19  24886.85  326545.19  24886.85  0.0000     0.0000    183.762 7.0256 ?       ?      0.000000       7.025646  
1 1 1 -1  -4  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -4  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -4  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -4  13 o 162.092 4.4749 253895.41  13994.71  229464.70  19755.63  278504.31  19827.59  154.011 6.6579 169.723 6.0590 -15.71123      9.002127  
1 1 1 -1  -4  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -4  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -4  16 o 96.298  3.1123 89636.32   5780.42   98421.47   8142.28   80709.62   8207.62   100.872 4.1888 91.305  4.6702 9.566887       6.273528  
1 1 1 -1  -4  17 o 134.309 3.8856 174330.70  10067.84  180017.41  14198.23  168579.59  14278.25  136.432 5.3994 132.011 5.6134 4.421326       7.788709  
1 1 1 -1  -4  18 o 250.130 6.5329 604542.00  31530.13  603800.12  44543.60  605287.00  44637.23  249.890 9.2460 250.198 9.2541 -0.3076324     13.08155  
1 1 1 -1  -4  19 o 133.351 4.0257 171866.20  10355.40  174772.30  14006.62  168362.70  15378.86  134.427 5.4064 131.906 6.0532 2.520172       8.116057  
1 1 1 -1  -4  20 o 74.974  3.9079 54425.36   5638.77   0.0000     0.0000    54425.36   5638.77   ?       ?      74.974  3.9079 0.000000       3.907909  
1 1 1 -1  -4  21 o 78.625  2.8002 59768.75   4245.12   59528.02   5955.77   60017.37   6052.42   78.417  3.9454 78.737  3.9934 -0.3200531     5.613675  
1 1 1 -1  -4  22 o 20.051  3.2122 3979.71    1201.85   3979.71    1201.85   0.0000     0.0000    20.051  3.2122 ?       ?      0.000000       3.212175  
1 1 1 -1  -4  23 o 182.236 7.0324 321155.00  24703.27  0.0000     0.0000    321155.00  24703.27  ?       ?      182.236 7.0324 0.000000       7.032443  
1 1 1 -1  -4  24 o 128.862 3.9710 160496.09  9870.52   174058.91  14527.06  148865.00  13452.80  134.143 5.6201 124.036 5.6308 10.10638       7.955568  
1 1 1 -1  -4  25 o 36.415  2.2146 12851.60   1550.03   11079.48   2153.37   14757.08   2232.92   33.707  3.3524 38.979  2.9891 -5.271484      4.491485  
1 1 1 -1  -4  26 o 118.351 3.5592 135373.20  8125.59   140653.20  11399.90  129920.40  11584.97  120.591 4.9053 115.879 5.1900 4.712616       7.141254  
1 1 1 -1  -4  27 o 62.810  2.5333 38155.48   3066.59   37392.77   4262.69   38973.64   4414.93   62.127  3.5678 63.428  3.6193 -1.301018      5.082185  
1 1 1 -1  -4  28 o 70.012  3.8239 47471.75   5150.52   0.0000     0.0000    47471.75   5150.52   ?       ?      70.012  3.8239 0.000000       3.823858  
1 1 1 -1  -4  29 o 28.945  2.2387 8138.63    1241.70   9229.50    1739.52   7005.32    1773.02   30.774  2.9635 26.704  3.5240 4.070189       4.604448  
1 1 1 -1  -4  30 o 21.768  2.3144 4627.22    958.042   4133.31    1327.81   5163.57    1383.67   20.403  3.4956 22.901  3.2172 -2.498337      4.750751  
1 1 1 -1  -3  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -3  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -3  3  o 122.858 3.6407 145876.41  8628.48   161082.09  12173.39  130524.20  12231.85  129.066 4.8928 116.135 5.4691 12.93060       7.338324  
1 1 1 -1  -3  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -3  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -3  6  o 87.827  2.9266 74565.45   4956.91   71129.37   6984.21   78053.04   7036.34   85.723  4.2319 89.815  4.0672 -4.092537      5.869512  
1 1 1 -1  -3  7  o 201.327 7.6034 391943.81  29509.15  391943.81  29509.15  0.0000     0.0000    201.327 7.6034 ?       ?      0.000000       7.603359  
1 1 1 -1  -3  8  o 20.860  2.0787 4243.65    826.287   5054.30    1156.06   3396.99    1181.45   22.720  2.6866 18.459  3.4407 4.261187       4.365359  
1 1 1 -1  -3  9  o 216.833 5.7394 454312.69  24012.53  459241.91  33910.52  449355.19  34007.39  217.933 8.0711 215.567 8.1837 2.366150       11.49416  
1 1 1 -1  -3  10 o 305.700 11.119 903575.88  65536.81  903575.88  65536.81  0.0000     0.0000    305.700 11.119 ?       ?      0.000000       11.11948  
1 1 1 -1  -3  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -3  12 o 68.865  2.6074 45858.80   3461.37   50618.50   4866.60   40985.89   4924.14   72.318  3.4949 65.031  3.9393 7.287064       5.266171  
1 1 1 -1  -3  13 o 260.719 6.7737 656808.38  34077.11  634000.12  48151.07  679694.88  48233.66  256.053 9.7553 265.144 9.4348 -9.091370      13.57133  
1 1 1 -1  -3  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -3  15 o 230.329 8.5959 512983.59  38168.57  0.0000     0.0000    512983.59  38168.57  ?       ?      230.329 8.5959 0.000000       8.595856  
1 1 1 -1  -3  16 o 142.136 5.7208 195393.59  15671.28  195393.59  15671.28  0.0000     0.0000    142.136 5.7208 ?       ?      0.000000       5.720832  
1 1 1 -1  -3  17 o 124.252 3.7811 149213.70  9062.47   137377.41  13277.00  159538.59  12400.39  119.137 5.7880 128.441 5.0088 -9.304031      7.654336  
1 1 1 -1  -3  18 o 100.539 3.1905 97702.91   6186.95   96210.93   8708.44   99223.48   8791.49   99.716  4.5340 101.269 4.5065 -1.553528      6.392687  
1 1 1 -1  -3  19 o 96.945  3.1331 90845.76   5858.04   107929.40  8262.11   73575.48   8307.12   105.645 4.0571 87.150  4.9562 18.49561       6.405024  
1 1 1 -1  -3  20 o 38.503  2.2832 14364.98   1690.11   13558.71   2352.05   15225.73   2430.22   37.327  3.2967 39.579  3.2069 -2.252411      4.599143  
1 1 1 -1  -3  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -3  22 o 182.219 7.0295 321095.50  24690.78  0.0000     0.0000    321095.50  24690.78  ?       ?      182.219 7.0295 0.000000       7.029528  
1 1 1 -1  -3  23 o 83.695  2.8847 67719.18   4655.56   73715.95   6526.69   61507.27   6642.74   87.287  3.8815 79.693  4.3324 7.594032       5.816868  
1 1 1 -1  -3  24 o 79.555  2.7988 61189.55   4293.38   58632.45   6005.56   63862.60   6140.20   77.820  4.0096 81.230  3.9258 -3.409668      5.611433  
1 1 1 -1  -3  25 o 133.363 3.8536 171884.00  9914.68   162526.00  13927.88  181497.70  14116.98  129.616 5.5772 136.995 5.3462 -7.378784      7.725674  
1 1 1 -1  -3  26 o 43.348  2.2741 18193.78   1897.05   16423.29   2626.24   20125.55   2743.24   41.106  3.3369 45.546  3.1380 -4.439651      4.580624  
1 1 1 -1  -3  27 o 43.200  2.2815 18070.47   1896.64   18696.34   2622.53   17384.15   2746.25   43.892  3.1141 42.295  3.3906 1.597580       4.603661  
1 1 1 -1  -3  28 o 116.244 5.0247 130724.00  11253.43  0.0000     0.0000    130724.00  11253.43  ?       ?      116.244 5.0247 0.000000       5.024693  
1 1 1 -1  -3  29 o 23.668  2.1758 5454.71    983.396   4643.20    1350.23   6371.45    1435.11   21.677  3.3318 25.515  2.9677 -3.838005      4.461865  
1 1 1 -1  -3  30 o 67.500  2.6284 44062.14   3419.70   45061.53   4748.65   42985.52   4928.74   68.217  3.6174 66.610  3.8479 1.607368       5.281291  
1 1 1 -1  -2  1  o 84.542  2.8984 69096.59   4725.21   59231.48   6668.83   79042.79   6696.17   78.195  4.4343 90.394  3.8446 -12.19878      5.868891  
1 1 1 -1  -2  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -2  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -2  4  o 125.791 3.6994 152922.70  8977.09   163902.59  12670.52  141855.70  12720.68  130.187 5.0492 121.083 5.4540 9.103676       7.432381  
1 1 1 -1  -2  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -2  6  o 201.328 7.6129 391946.81  29546.18  391946.81  29546.18  0.0000     0.0000    201.328 7.6129 ?       ?      0.000000       7.612921  
1 1 1 -1  -2  7  o 121.629 3.6017 142973.00  8450.85   148735.00  11914.84  137139.80  11988.11  124.010 4.9853 119.060 5.2266 4.950356       7.222875  
1 1 1 -1  -2  8  o 99.227  3.1414 95169.15   6012.25   94817.52   8461.91   95527.61   8543.88   98.994  4.4375 99.363  4.4638 -0.3695526     6.294208  
1 1 1 -1  -2  9  f 169.674 4.6541 278199.81  15236.12  287582.41  21499.13  268733.00  21595.44  172.455 6.4667 166.689 6.7223 5.765854       9.327789  
1 1 1 -1  -2  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -2  11 o 206.506 7.8002 412367.41  31051.99  0.0000     0.0000    412367.41  31051.99  ?       ?      206.506 7.8002 0.000000       7.800249  
1 1 1 -1  -2  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -2  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -2  14 o 293.452 10.707 832629.81  60574.36  832629.81  60574.36  0.0000     0.0000    293.452 10.707 ?       ?      0.000000       10.70657  
1 1 1 -1  -2  15 o 274.006 7.1155 725460.12  37620.65  774955.12  53157.13  675791.62  53250.25  283.127 9.7364 264.343 10.452 18.78461       14.28398  
1 1 1 -1  -2  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -2  17 o 72.997  2.6962 51523.28   3794.34   55328.92   5332.24   47619.69   5400.42   75.608  3.6627 70.111  4.0052 5.496948       5.427449  
1 1 1 -1  -2  18 o 110.574 3.4269 118174.50  7309.14   97872.20   10508.42  137201.70  10173.10  100.530 5.4329 119.119 4.4300 -18.58846      7.010032  
1 1 1 -1  -2  19 o 93.766  3.0665 84986.84   5545.40   91903.85   7804.83   77935.09   7880.48   97.470  4.1558 89.723  4.5629 7.746964       6.171831  
1 1 1 -1  -2  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -2  21 o 181.152 6.9927 317346.41  24417.69  0.0000     0.0000    317346.41  24417.69  ?       ?      181.152 6.9927 0.000000       6.992744  
1 1 1 -1  -2  22 o 140.801 4.0235 191586.41  10929.31  191455.09  15387.67  191720.00  15526.02  140.696 5.6749 140.791 5.7222 -0.9553528E-01 8.058983  
1 1 1 -1  -2  23 o 100.724 3.1978 98063.09   6212.50   101404.80  8713.56   94608.21   8859.86   102.382 4.4174 98.874  4.6530 3.507980       6.415879  
1 1 1 -1  -2  24 o 165.774 4.5734 265559.69  14627.49  263491.31  20590.93  267666.81  20783.20  165.063 6.4720 166.367 6.4811 -1.304367      9.159204  
1 1 1 -1  -2  25 o 44.321  2.2907 19018.18   1954.01   20715.75   2708.63   17176.05   2821.60   46.217  3.0518 42.029  3.5082 4.187935       4.649832  
1 1 1 -1  -2  26 o 91.367  3.0073 80694.75   5299.17   76000.23   7400.33   85635.14   7591.65   88.611  4.3377 94.080  4.1889 -5.468681      6.030109  
1 1 1 -1  -2  27 f 37.068  2.2112 13315.05   1575.74   11145.87   2172.61   15722.47   2288.81   33.807  3.3727 40.242  2.9659 -6.435432      4.491269  
1 1 1 -1  -2  28 o 71.169  2.6652 48976.63   3656.67   48138.69   5082.31   49875.93   5265.14   70.507  3.7459 71.768  3.8125 -1.260994      5.344800  
1 1 1 -1  -2  29 o 57.883  2.4670 32410.82   2751.41   31902.02   3811.08   32964.71   3976.34   57.375  3.4555 58.321  3.5472 -0.9456863     4.952121  
1 1 1 -1  -2  30 o 36.739  2.2756 13083.57   1606.64   14832.69   2214.00   11137.88   2335.09   39.082  2.9553 33.767  3.6381 5.314320       4.687222  
1 1 1 -1  -1  1  o 78.859  4.0069 60203.25   6082.24   0.0000     0.0000    60203.25   6082.24   ?       ?      78.859  4.0069 0.000000       4.006909  
1 1 1 -1  -1  2  o 66.036  2.5821 42171.69   3286.51   50431.01   4644.83   33891.02   4650.83   72.191  3.3407 59.102  4.1002 13.08955       5.288815  
1 1 1 -1  -1  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -1  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -1  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -1  6  o 113.918 3.4460 125425.20  7572.60   126179.20  10684.06  124664.10  10734.65  114.209 4.8551 113.518 4.9082 0.6912842      6.903770  
1 1 1 -1  -1  7  f 54.270  2.3727 28493.44   2480.69   26760.82   3481.85   30279.58   3535.21   52.531  3.4513 55.902  3.2892 -3.370777      4.767573  
1 1 1 -1  -1  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -1  9  o 161.637 4.4735 252470.91  13950.81  260183.50  19677.62  244676.50  19781.64  164.032 6.2231 159.052 6.4535 4.979706       8.965168  
1 1 1 -1  -1  10 o 33.790  2.1423 11069.13   1390.75   9186.39    1945.43   13036.99   1988.92   30.663  3.3392 36.635  2.8332 -5.971933      4.379169  
1 1 1 -1  -1  11 o 120.469 3.5813 140259.00  8322.65   145704.59  11727.14  134733.09  11813.35  122.739 4.9576 118.009 5.1963 4.729645       7.181883  
1 1 1 -1  -1  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  -1  13 o 232.950 8.6810 524720.88  38985.25  0.0000     0.0000    524720.88  38985.25  ?       ?      232.950 8.6810 0.000000       8.680966  
1 1 1 -1  -1  14 o 237.564 6.2219 545329.19  28520.69  520879.50  40285.66  569897.38  40383.21  232.082 9.0054 242.786 8.6266 -10.70418      12.47056  
1 1 1 -1  -1  15 o 202.749 5.4190 397217.31  21199.12  405581.50  29931.91  388799.00  30028.48  204.806 7.5808 200.510 7.7694 4.295242       10.85505  
1 1 1 -1  -1  16 o 77.564  3.9491 58243.18   5895.95   0.0000     0.0000    58243.18   5895.95   ?       ?      77.564  3.9491 0.000000       3.949075  
1 1 1 -1  -1  17 f 260.470 9.5892 656000.31  48153.32  656000.31  48153.32  0.0000     0.0000    260.470 9.5892 ?       ?      0.000000       9.589158  
1 1 1 -1  -1  18 o 39.794  3.1416 15386.37   2394.77   15386.37   2394.77   0.0000     0.0000    39.794  3.1416 ?       ?      0.000000       3.141589  
1 1 1 -1  -1  19 o 105.800 4.6871 108298.10  9553.06   0.0000     0.0000    108298.10  9553.06   ?       ?      105.800 4.6871 0.000000       4.687136  
1 1 1 -1  -1  20 o 88.519  2.9637 75745.30   5059.27   79512.27   7106.14   71873.16   7204.67   90.653  4.0694 86.165  4.3437 4.487259       5.952100  
1 1 1 -1  -1  21 o 123.455 3.6518 147298.50  8697.01   147224.59  12234.55  147373.91  12365.34  123.371 5.1464 123.431 5.1991 -0.6045532E-01 7.315410  
1 1 1 -1  -1  22 o 87.562  2.9518 74118.90   4984.44   81118.43   6983.08   66848.42   7116.94   91.570  3.9581 83.085  4.4517 8.485168       5.956901  
1 1 1 -1  -1  23 o 121.903 3.6219 143618.70  8517.34   145698.59  11959.00  141477.50  12133.58  122.732 5.0563 120.932 5.2076 1.800407       7.258486  
1 1 1 -1  -1  24 o 57.199  2.4554 31649.88   2706.00   36936.26   3762.75   25987.23   3894.36   61.767  3.1650 51.729  3.9277 10.03836       5.044151  
1 1 1 -1  -1  25 o 110.499 3.3917 118011.10  7229.12   121396.80  10125.54  114491.20  10324.38  112.027 4.6906 108.778 4.9275 3.249168       6.803043  
1 1 1 -1  -1  26 o 54.475  2.4034 28710.59   2522.21   26883.63   3495.73   30694.36   3642.67   52.651  3.4571 56.280  3.3669 -3.628540      4.825677  
1 1 1 -1  -1  27 f 94.859  3.0769 86979.49   5629.29   82516.23   7858.26   91684.08   8067.91   92.336  4.4196 97.347  4.3021 -5.010788      6.167767  
1 1 1 -1  -1  28 o 24.415  2.1795 5801.74    1016.83   7237.60    1398.28   4190.22    1481.34   27.245  2.6927 20.493  3.8851 6.751669       4.726992  
1 1 1 -1  -1  29 o 38.574  2.2526 14417.04   1670.80   16847.50   2304.06   11721.55   2426.43   41.671  2.8808 34.646  3.6828 7.024879       4.675714  
1 1 1 -1  0   1  o 10.527  2.1524 1109.35    422.795   1109.35    422.795   0.0000     0.0000    10.527  2.1524 ?       ?      0.000000       2.152395  
1 1 1 -1  0   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  0   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  0   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  0   5  o 42.558  2.2393 17537.28   1833.95   18744.45   2579.54   16303.44   2607.88   43.953  3.0580 40.956  3.3258 2.997414       4.518014  
1 1 1 -1  0   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  0   7  o 151.510 6.0304 222008.59  17609.45  0.0000     0.0000    222008.59  17609.45  ?       ?      151.510 6.0304 0.000000       6.030358  
1 1 1 -1  0   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  0   9  o 71.668  2.6426 49664.11   3651.31   52187.63   5121.60   47055.81   5206.92   73.427  3.6230 69.700  3.8836 3.726883       5.311161  
1 1 1 -1  0   10 o 170.666 4.6698 281461.19  15376.73  273361.09  21694.67  289638.19  21797.66  168.122 6.6953 173.069 6.5334 -4.946899      9.354812  
1 1 1 -1  0   11 o 42.571  2.2370 17547.86   1832.65   18126.73   2566.06   16945.21   2618.23   43.216  3.0951 41.763  3.2724 1.453171       4.504222  
1 1 1 -1  0   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  0   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  0   14 o 245.584 6.4255 582770.12  30448.46  593959.88  43007.48  571524.62  43113.96  247.852 9.0000 243.112 9.1995 4.739822       12.86980  
1 1 1 -1  0   15 o 175.248 4.7878 296777.09  16188.67  304690.69  22844.21  288793.81  22944.59  177.510 6.6757 172.802 6.8893 4.707825       9.593081  
1 1 1 -1  0   16 o 166.952 4.5916 269347.19  14790.16  258933.70  20868.45  279857.00  20964.78  163.621 6.6179 170.122 6.3925 -6.501373      9.201111  
1 1 1 -1  0   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  0   18 o 14.982  3.2417 2251.61    910.628   0.0000     0.0000    2251.61    910.628   ?       ?      14.982  3.2417 0.000000       3.241680  
1 1 1 -1  0   19 o 55.012  2.4100 29278.78   2554.18   29291.95   3575.75   29265.07   3649.69   54.973  3.3845 54.944  3.4571 0.2983856E-01  4.838045  
1 1 1 -1  0   20 o 42.295  2.2585 17322.35   1838.08   17234.79   2564.67   17414.82   2635.66   42.128  3.1757 42.343  3.2479 -0.2152290     4.542444  
1 1 1 -1  0   21 o 155.434 4.3465 233470.00  13034.23  238926.50  18352.81  227916.80  18514.62  157.185 6.0573 153.507 6.2585 3.677795       8.709707  
1 1 1 -1  0   22 o 58.120  2.4517 32676.06   2745.72   32706.54   3823.85   32643.63   3945.04   58.098  3.4232 58.036  3.5367 0.6289673E-01  4.922042  
1 1 1 -1  0   23 o 82.332  2.8367 65531.78   4503.62   61919.30   6288.43   69335.71   6452.91   79.974  4.0851 84.646  3.9585 -4.671852      5.688386  
1 1 1 -1  0   24 o 85.185  2.9050 70150.26   4771.96   74989.14   6663.03   65054.64   6837.50   88.037  3.9289 81.966  4.3349 6.071594       5.850456  
1 1 1 -1  0   25 o 76.363  2.7484 56380.86   4046.53   58721.54   5637.33   53892.89   5811.98   77.892  3.7587 74.598  4.0495 3.294212       5.525014  
1 1 1 -1  0   26 o 55.789  2.4212 30110.02   2602.41   28205.01   3607.13   32177.98   3758.25   53.934  3.4818 57.627  3.3920 -3.693630      4.860879  
1 1 1 -1  0   27 o 21.478  2.1682 4499.93    887.057   4121.73    1218.10   4926.96    1294.34   20.416  3.1941 22.379  3.0762 -1.962967      4.434515  
1 1 1 -1  0   28 o 48.270  2.3491 22551.69   2183.24   24598.47   3013.63   20290.92   3167.24   50.376  3.1129 45.698  3.6184 4.678699       4.773112  
1 1 1 -1  0   29 o 16.572  2.3596 2705.19    733.856   3320.17    998.237   1981.94    1082.54   18.316  2.9201 14.107  3.8616 4.209302       4.841339  
1 1 1 -1  1   1  o 64.868  3.6720 40761.90   4581.24   40761.90   4581.24   0.0000     0.0000    64.868  3.6720 ?       ?      0.000000       3.671957  
1 1 1 -1  1   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  1   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  1   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  1   5  o 19.117  2.0739 3570.39    753.415   4713.36    1057.84   2393.75    1073.31   21.947  2.5429 15.436  3.6570 6.511004       4.454194  
1 1 1 -1  1   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  1   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  1   8  o 122.864 3.6329 145890.41  8610.43   155871.80  12121.43  135723.91  12233.30  126.956 4.9534 118.436 5.3624 8.520126       7.300107  
1 1 1 -1  1   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  1   10 o 49.390  2.3104 23606.04   2197.58   22069.87   3076.14   25207.23   3140.56   47.690  3.3616 50.993  3.2053 -3.302902      4.644829  
1 1 1 -1  1   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  1   12 o 187.669 5.0664 340330.31  18345.38  344153.00  25894.09  336477.81  25994.78  188.654 7.1201 186.532 7.2298 2.122803       10.14720  
1 1 1 -1  1   13 o 230.443 6.0669 513129.31  26976.04  525366.31  38097.97  500825.41  38201.98  233.101 8.4772 227.576 8.7083 5.525497       12.15306  
1 1 1 -1  1   14 o 327.086 11.856 1034413.00 74765.30  1034413.00 74765.30  0.0000     0.0000    327.086 11.856 ?       ?      0.000000       11.85570  
1 1 1 -1  1   15 o 138.347 3.9564 184968.00  10559.73  173644.50  14882.52  196448.59  14985.43  133.977 5.7655 142.530 5.4542 -8.553589      7.936597  
1 1 1 -1  1   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  1   17 o 180.237 6.9544 314146.00  24161.01  0.0000     0.0000    314146.00  24161.01  ?       ?      180.237 6.9544 0.000000       6.954376  
1 1 1 -1  1   18 o 197.087 7.4703 375612.69  28381.87  375612.69  28381.87  0.0000     0.0000    197.087 7.4703 ?       ?      0.000000       7.470327  
1 1 1 -1  1   19 o 174.857 4.7814 295452.50  16130.74  302366.91  22740.88  288450.59  22884.42  176.831 6.6711 172.700 6.8752 4.131149       9.579798  
1 1 1 -1  1   20 o 219.803 5.8308 466843.81  24729.07  489875.69  34887.36  443586.59  35057.63  225.095 8.0384 214.165 8.4931 10.93047       11.69397  
1 1 1 -1  1   21 o 209.129 5.5557 422604.09  22418.18  411895.31  31609.30  433442.31  31799.75  206.382 7.9456 211.725 7.7905 -5.342850      11.12760  
1 1 1 -1  1   22 o 127.717 3.7443 157641.80  9225.23   163305.00  12953.45  151812.91  13141.49  129.944 5.1721 125.269 5.4451 4.674736       7.510012  
1 1 1 -1  1   23 o 27.187  2.1351 7181.32    1112.02   6597.07    1533.43   7829.39    1615.02   25.951  3.1223 28.317  2.9988 -2.365522      4.329181  
1 1 1 -1  1   24 o 66.911  2.5935 43296.21   3344.92   47648.37   4653.42   38643.49   4811.41   70.162  3.4449 63.137  3.9661 7.025017       5.253251  
1 1 1 -1  1   25 o 59.251  2.4691 33957.86   2819.09   33099.23   3913.28   34884.17   4064.61   58.444  3.4829 60.002  3.5232 -1.558262      4.954175  
1 1 1 -1  1   26 o 47.513  2.3151 21850.18   2117.91   19027.73   2933.54   24922.93   3060.86   44.256  3.4598 50.707  3.1411 -6.451172      4.673011  
1 1 1 -1  1   27 o 49.455  2.3452 23670.07   2233.47   22434.95   3088.96   25023.24   3233.19   48.085  3.3473 50.798  3.3138 -2.712994      4.710153  
1 1 1 -1  1   28 o 12.495  2.6020 1563.99    607.438   1421.24    796.387   1762.56    939.285   11.961  3.3270 13.289  3.5801 -1.327859      4.887304  
1 1 1 -1  1   29 o 50.539  2.3819 24717.76   2318.24   22753.92   3198.17   26892.06   3365.18   48.421  3.4425 52.668  3.3255 -4.247208      4.786432  
1 1 1 -1  2   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  2   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  2   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  2   4  o 102.311 4.5884 101278.00  9042.90   0.0000     0.0000    101278.00  9042.90   ?       ?      102.311 4.5884 0.000000       4.588419  
1 1 1 -1  2   5  o 112.429 4.8628 122284.60  10533.39  0.0000     0.0000    122284.60  10533.39  ?       ?      112.429 4.8628 0.000000       4.862801  
1 1 1 -1  2   6  o 35.965  2.1699 12535.04   1500.12   14345.33   2103.89   10662.88   2139.54   38.438  2.8546 33.056  3.3999 5.381863       4.439373  
1 1 1 -1  2   7  o 159.764 6.2942 246847.41  19381.92  0.0000     0.0000    246847.41  19381.92  ?       ?      159.764 6.2942 0.000000       6.294194  
1 1 1 -1  2   8  o 132.609 3.8317 169945.50  9802.43   170509.30  13803.47  169371.91  13922.75  132.775 5.3945 132.328 5.4598 0.4469910      7.675266  
1 1 1 -1  2   9  o 96.960  3.0991 90871.71   5795.66   88885.49   8147.76   92905.98   8245.73   95.842  4.4139 97.992  4.3682 -2.150139      6.209943  
1 1 1 -1  2   10 o 195.548 5.2370 369500.91  19759.45  355141.00  27889.69  383973.41  27998.79  191.630 7.5509 199.279 7.2875 -7.648468      10.49405  
1 1 1 -1  2   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  2   12 o 124.682 3.6746 150240.50  8838.42   161004.59  12451.18  139307.91  12548.23  129.031 5.0063 119.990 5.4292 9.040894       7.385035  
1 1 1 -1  2   13 f 270.572 7.0133 707387.88  36615.92  702383.12  51728.89  712413.81  51836.73  269.520 9.9554 271.442 9.9051 -1.922119      14.04356  
1 1 1 -1  2   14 o 130.423 5.3514 164527.80  13450.17  164527.80  13450.17  0.0000     0.0000    130.423 5.3514 ?       ?      0.000000       5.351394  
1 1 1 -1  2   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  2   16 o 118.971 3.5462 136795.00  8138.65   128021.30  11455.54  145736.91  11564.81  115.028 5.1700 122.756 4.8881 -7.727623      7.114954  
1 1 1 -1  2   17 o 103.482 3.2300 103502.90  6447.15   92745.16   9055.92   114558.90  9180.65   97.887  4.8052 108.834 4.3769 -10.94720      6.499765  
1 1 1 -1  2   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  2   19 o 148.650 4.1931 213538.20  12025.19  219514.50  16926.18  207447.50  17087.35  150.663 5.8283 146.448 6.0548 4.215164       8.404144  
1 1 1 -1  2   20 o 44.743  3.2872 19435.57   2820.61   0.0000     0.0000    19435.57   2820.61   ?       ?      44.743  3.2872 0.000000       3.287199  
1 1 1 -1  2   21 o 59.239  2.4575 33943.52   2805.32   33278.19   3902.22   34655.18   4035.80   58.603  3.4634 59.805  3.5097 -1.201614      4.930850  
1 1 1 -1  2   22 o 32.681  2.1658 10358.74   1359.26   11929.87   1879.42   8635.61    1968.22   35.038  2.8008 29.700  3.4986 5.337713       4.481603  
1 1 1 -1  2   23 o 54.643  2.4026 28887.81   2529.27   30487.52   3511.21   27162.49   3646.47   56.096  3.2551 52.916  3.5895 3.179794       4.845636  
1 1 1 -1  2   24 o 37.159  2.2116 13380.15   1579.91   15471.40   2184.61   11087.07   2287.60   39.926  2.8520 33.697  3.5695 6.229805       4.568994  
1 1 1 -1  2   25 o 83.965  2.8728 68156.13   4651.44   65480.52   6488.74   70984.42   6671.33   82.247  4.0981 85.644  4.0450 -3.397606      5.758135  
1 1 1 -1  2   26 o 24.234  2.1722 5716.47    1005.84   4096.62    1379.82   7553.30    1469.33   20.287  3.6563 27.831  2.7705 -7.543415      4.587386  
1 1 1 -1  2   27 o 38.883  2.2590 14648.27   1688.99   12217.31   2312.20   17429.37   2473.11   35.405  3.4243 42.376  3.0422 -6.971340      4.580519  
1 1 1 -1  2   28 f 27.193  2.2477 7189.11    1169.87   7667.52    1618.00   6665.03    1693.48   28.015  3.0393 26.045  3.4517 1.969444       4.599074  
1 1 1 -1  3   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  3   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  3   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  3   4  o 58.794  2.4839 33438.47   2813.96   28843.13   3932.62   38259.82   4028.17   54.525  3.7577 62.858  3.3302 -8.333759      5.021007  
1 1 1 -1  3   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  3   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  3   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  3   8  o 87.462  2.9244 73946.93   4932.53   76998.81   6921.22   70797.12   7031.39   89.207  4.0279 85.520  4.2709 3.687325       5.870639  
1 1 1 -1  3   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  3   10 o 219.749 5.8042 466612.50  24610.56  456924.59  34745.06  476367.19  34864.43  217.374 8.2919 221.962 8.1473 -4.588486      11.62469  
1 1 1 -1  3   11 o 133.101 3.8369 171207.00  9852.38   159452.70  13878.17  183150.20  13989.23  128.381 5.6111 137.621 5.2733 -9.239914      7.700171  
1 1 1 -1  3   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  3   13 o 84.903  4.0567 69765.50   6632.38   69765.50   6632.38   0.0000     0.0000    84.903  4.0567 ?       ?      0.000000       4.056695  
1 1 1 -1  3   14 o 151.048 6.0254 220658.41  17541.29  0.0000     0.0000    220658.41  17541.29  ?       ?      151.048 6.0254 0.000000       6.025444  
1 1 1 -1  3   15 o 58.364  2.4443 32949.77   2748.95   31379.48   3847.27   34587.70   3929.24   56.898  3.5185 59.752  3.4194 -2.854168      4.906312  
1 1 1 -1  3   16 o 137.420 3.9405 182497.59  10446.72  180853.30  14709.58  184171.00  14839.06  136.742 5.5819 137.993 5.5798 -1.250717      7.892506  
1 1 1 -1  3   17 o 163.494 4.5154 258305.09  14243.22  257542.30  20069.77  259079.20  20216.95  163.190 6.3805 163.676 6.4083 -0.4858551     9.043094  
1 1 1 -1  3   18 o 71.945  3.8111 50120.41   5276.29   0.0000     0.0000    50120.41   5276.29   ?       ?      71.945  3.8111 0.000000       3.811113  
1 1 1 -1  3   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  3   20 o 114.607 3.4564 126946.20  7641.27   125327.30  10717.71  128619.80  10897.31  113.821 4.8872 115.309 4.9048 -1.487404      6.924020  
1 1 1 -1  3   21 o 61.016  2.4892 36008.59   2926.95   37039.55   4072.11   34906.63   4210.00   61.840  3.4231 60.014  3.6497 1.825893       5.003792  
1 1 1 -1  3   22 o 14.168  2.2574 1986.55    596.942   2362.44    809.987   1539.67    883.158   15.399  2.8278 12.466  3.5166 2.933129       4.512556  
1 1 1 -1  3   23 o 13.850  2.2806 1901.28    588.802   2135.78    797.144   1619.71    873.462   14.613  2.9268 12.745  3.4604 1.867347       4.532185  
1 1 1 -1  3   24 o 18.431  2.1799 3326.17    760.921   4702.81    1047.93   1790.83    1106.69   21.924  2.5208 13.516  3.9754 8.408053       4.707245  
1 1 1 -1  3   25 o 20.581  2.1654 4135.47    847.809   5153.66    1166.12   2993.84    1234.79   22.946  2.6820 17.271  3.8050 5.675220       4.655201  
1 1 1 -1  3   26 o 29.620  2.1937 8518.21    1245.97   6366.31    1708.52   10962.72   1820.99   25.428  3.5780 33.575  2.8349 -8.147243      4.564966  
1 1 1 -1  3   27 o 10.388  2.6218 1082.62    525.919   1580.82    717.657   504.703    772.940   12.544  3.0024 8.7169  3.3177 3.827270       4.474601  
1 1 1 -1  3   28 o 65.596  2.6043 41614.29   3292.58   41275.81   4561.58   41982.46   4757.42   65.279  3.6327 65.831  3.7577 -0.5511246     5.226522  
1 1 1 -1  4   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  4   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  4   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  4   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  4   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  4   6  o 92.825  3.0324 83290.25   5428.72   80761.41   7590.79   85937.86   7766.99   91.352  4.3149 94.242  4.2787 -2.890152      6.076630  
1 1 1 -1  4   7  o 70.413  2.6225 47940.37   3559.90   46372.47   4968.56   49594.29   5103.04   69.199  3.7317 71.571  3.7046 -2.371658      5.258340  
1 1 1 -1  4   8  o 72.260  2.6555 50487.00   3699.39   51298.81   5180.53   49642.27   5284.47   72.794  3.6972 71.598  3.8358 1.195343       5.327550  
1 1 1 -1  4   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  4   10 o 91.739  3.0014 81353.48   5310.35   78805.68   7458.52   83972.84   7562.51   90.238  4.2922 93.159  4.2144 -2.921448      6.015345  
1 1 1 -1  4   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  4   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  4   13 o 71.943  2.6623 50046.46   3692.56   55130.41   5179.07   44790.13   5266.15   75.477  3.5632 67.988  4.0289 7.488945       5.378489  
1 1 1 -1  4   14 o 60.897  2.4831 35868.05   2914.16   38863.98   4078.46   32743.01   4165.41   63.353  3.3453 58.112  3.7313 5.241261       5.011388  
1 1 1 -1  4   15 o 78.350  2.7560 59349.37   4163.62   53456.72   5829.94   65483.82   5948.35   74.293  4.0790 82.265  3.7540 -7.972092      5.543571  
1 1 1 -1  4   16 o 18.426  2.2003 3324.97    767.492   4788.10    1068.40   1764.87    1103.23   22.122  2.5473 13.431  3.9741 8.690833       4.720412  
1 1 1 -1  4   17 o 70.146  2.6219 47578.87   3545.51   46056.71   4944.21   49190.24   5087.05   68.963  3.7262 71.278  3.7083 -2.314934      5.257051  
1 1 1 -1  4   18 o 141.107 4.0118 192418.50  10921.45  186598.09  15355.38  198377.30  15536.74  138.894 5.7370 143.222 5.6281 -4.328415      8.036725  
1 1 1 -1  4   19 o 123.873 5.2107 148430.70  12437.42  0.0000     0.0000    148430.70  12437.42  ?       ?      123.873 5.2107 0.000000       5.210670  
1 1 1 -1  4   20 o 72.950  3.7391 51522.23   5250.23   51522.23   5250.23   0.0000     0.0000    72.950  3.7391 ?       ?      0.000000       3.739144  
1 1 1 -1  4   21 o 89.499  2.9770 77432.04   5138.40   80381.56   7180.33   74336.05   7356.44   91.147  4.0896 87.632  4.3606 3.514816       5.978231  
1 1 1 -1  4   22 o 50.954  2.3512 25123.54   2307.44   23201.75   3198.34   27209.55   3332.19   48.900  3.4081 52.983  3.2726 -4.082752      4.724933  
1 1 1 -1  4   23 o 14.401  2.2571 2051.08    607.138   1302.86    822.309   2947.78    900.214   11.550  3.4345 17.252  2.7977 -5.702122      4.429767  
1 1 1 -1  4   24 f 56.910  2.4491 31331.84   2685.44   31636.13   3723.60   31002.02   3876.58   57.139  3.3897 56.550  3.5678 0.5885239      4.921333  
1 1 1 -1  4   25 o 56.767  2.4683 31175.81   2699.52   33494.03   3734.37   28638.49   3906.87   58.803  3.3017 54.331  3.7465 4.472439       4.993704  
1 1 1 -1  4   26 f 25.847  2.2434 6499.39    1108.74   7504.55    1538.17   5412.31    1599.61   27.725  2.9164 23.395  3.6604 4.330070       4.680146  
1 1 1 -1  4   27 o 32.530  2.2393 10266.64   1398.21   11515.33   1929.32   8885.35    2029.19   34.409  2.9313 30.125  3.5563 4.283239       4.608676  
1 1 1 -1  5   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  5   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  5   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  5   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  5   5  o 111.526 3.4137 120214.50  7343.79   120214.50  7343.79   0.0000     0.0000    111.526 3.4137 ?       ?      0.000000       3.413714  
1 1 1 -1  5   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  5   7  o 131.685 3.8332 167587.00  9737.86   169431.91  13646.43  165673.00  13899.89  132.356 5.3499 130.870 5.5121 1.485565       7.681392  
1 1 1 -1  5   8  f 220.803 8.2987 471435.69  35324.23  0.0000     0.0000    471435.69  35324.23  ?       ?      220.803 8.2987 0.000000       8.298733  
1 1 1 -1  5   9  o 194.618 7.3814 366262.50  27692.80  366262.50  27692.80  0.0000     0.0000    194.618 7.3814 ?       ?      0.000000       7.381436  
1 1 1 -1  5   10 o 166.790 6.4807 269025.31  20835.09  269025.31  20835.09  0.0000     0.0000    166.790 6.4807 ?       ?      0.000000       6.480728  
1 1 1 -1  5   11 o 85.447  4.1388 70665.76   6809.34   0.0000     0.0000    70665.76   6809.34   ?       ?      85.447  4.1388 0.000000       4.138789  
1 1 1 -1  5   12 o 134.884 3.8922 175826.09  10128.21  181895.00  14253.86  169637.30  14394.07  137.143 5.3923 132.424 5.6413 4.719330       7.803963  
1 1 1 -1  5   13 o 212.562 5.6405 436592.69  23134.05  434747.91  32636.43  438455.59  32797.13  212.037 7.9843 212.940 7.9895 -0.9033203     11.29520  
1 1 1 -1  5   14 f 113.425 3.4245 124340.10  7492.65   117561.90  10518.23  131323.00  10675.95  110.229 4.9537 116.522 4.7542 -6.293503      6.865984  
1 1 1 -1  5   15 o 125.686 3.6967 152667.41  8963.00   160146.50  12587.96  144976.20  12765.10  128.683 5.0752 122.412 5.4131 6.270973       7.420220  
1 1 1 -1  5   16 o 92.261  3.0038 82280.34   5344.93   74773.23   7475.30   90132.85   7645.32   87.887  4.4184 96.527  4.1107 -8.639801      6.034921  
1 1 1 -1  5   17 o 11.514  2.4238 1328.58    521.874   1075.75    691.008   1664.24    796.203   10.512  3.1537 12.876  3.2125 -2.364599      4.501813  
1 1 1 -1  5   18 o 80.302  2.7988 62341.92   4333.79   59901.31   6046.64   64920.03   6214.62   78.661  3.9935 81.901  3.9407 -3.239662      5.610423  
1 1 1 -1  5   19 o 47.379  2.3040 21726.70   2101.78   19977.52   2902.86   23654.05   3047.12   45.363  3.3369 49.390  3.2121 -4.026985      4.631685  
1 1 1 -1  5   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  5   21 o 57.180  3.3993 31682.38   3736.73   31682.38   3736.73   0.0000     0.0000    57.180  3.3993 ?       ?      0.000000       3.399256  
1 1 1 -1  5   22 o 20.688  2.1383 4176.89    842.030   3361.88    1164.25   5070.77    1219.28   18.366  3.4080 22.740  2.8381 -4.374146      4.434972  
1 1 1 -1  5   23 o 69.766  2.6371 47065.72   3546.58   43428.67   4928.14   50972.99   5107.94   66.955  3.8272 72.564  3.6568 -5.609161      5.293376  
1 1 1 -1  5   24 o 72.752  2.7001 51178.17   3787.02   49744.41   5275.04   52703.05   5440.09   71.673  3.8249 73.779  3.8312 -2.106224      5.413654  
1 1 1 -1  5   25 o 50.747  2.3911 24921.56   2336.75   26080.28   3242.61   23669.68   3370.44   51.868  3.2535 49.382  3.5580 2.486103       4.821288  
1 1 1 -1  5   26 o 40.977  2.3045 16265.06   1816.34   17023.15   2516.51   15440.66   2624.25   41.870  3.1349 39.840  3.4446 2.030647       4.657608  
1 1 1 -1  6   1  o 132.066 5.4582 168701.91  13891.05  0.0000     0.0000    168701.91  13891.05  ?       ?      132.066 5.4582 0.000000       5.458242  
1 1 1 -1  6   2  o 137.151 5.6249 181940.30  14867.05  0.0000     0.0000    181940.30  14867.05  ?       ?      137.151 5.6249 0.000000       5.624943  
1 1 1 -1  6   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  6   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  6   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  6   6  o 96.726  4.3568 90525.06   8117.58   90525.06   8117.58   0.0000     0.0000    96.726  4.3568 ?       ?      0.000000       4.356811  
1 1 1 -1  6   7  o 69.407  2.6114 46581.73   3494.08   46581.73   3494.08   0.0000     0.0000    69.407  2.6114 ?       ?      0.000000       2.611426  
1 1 1 -1  6   8  o 30.501  2.1787 9028.85    1274.88   10265.68   1731.90   7565.98    1883.52   32.486  2.7874 27.760  3.5979 4.726202       4.551320  
1 1 1 -1  6   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  6   10 o 284.637 10.446 783368.81  57322.20  0.0000     0.0000    783368.81  57322.20  ?       ?      284.637 10.446 0.000000       10.44574  
1 1 1 -1  6   11 o 44.406  2.2717 19090.88   1941.71   20547.10   2684.56   17493.28   2811.85   46.029  3.0370 42.422  3.4623 3.606762       4.605492  
1 1 1 -1  6   12 o 152.851 4.2814 225774.70  12625.83  225489.20  17741.49  226067.70  17971.98  152.695 6.0282 152.888 6.0991 -0.1932373     8.575452  
1 1 1 -1  6   13 o 221.493 5.8639 474048.31  25060.70  484663.00  35319.10  463285.50  35564.54  223.888 8.1824 218.878 8.4294 5.009399       11.74763  
1 1 1 -1  6   14 o 169.254 4.6463 276824.91  15172.76  275758.41  21341.02  277915.00  21575.96  168.864 6.5565 169.522 6.6031 -0.6582184     9.305289  
1 1 1 -1  6   15 o 62.159  2.4912 37368.63   2984.42   31797.95   4141.37   43387.00   4304.56   57.261  3.7659 66.948  3.3399 -9.686928      5.033578  
1 1 1 -1  6   16 o 126.685 3.7235 155103.50  9099.77   159602.20  12763.65  150453.09  12977.02  128.461 5.1554 124.708 5.4011 3.752823       7.466563  
1 1 1 -1  6   17 o 45.601  2.2862 20129.78   2006.92   18354.67   2773.08   22082.05   2908.17   43.471  3.3285 47.716  3.1740 -4.244225      4.599226  
1 1 1 -1  6   18 o 58.876  2.4593 33530.01   2790.07   32092.69   3870.38   35085.02   4025.71   57.544  3.4993 60.178  3.4788 -2.633606      4.934286  
1 1 1 -1  6   19 o 16.050  2.2296 2535.27    672.452   2478.24    911.519   2603.38    996.079   15.746  3.1080 16.125  3.3096 -0.3792229     4.540161  
1 1 1 -1  6   20 o 25.666  2.1478 6405.62    1054.83   6602.75    1440.73   6177.86    1548.62   25.986  2.9214 25.082  3.2753 0.9041882      4.388893  
1 1 1 -1  6   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  6   22 o 40.976  3.1501 16308.95   2473.66   16308.95   2473.66   0.0000     0.0000    40.976  3.1501 ?       ?      0.000000       3.150074  
1 1 1 -1  6   23 o 47.852  2.3610 22164.06   2175.12   23423.02   3018.82   20804.82   3136.75   49.148  3.1979 46.283  3.5362 2.865162       4.767724  
1 1 1 -1  6   24 o 32.388  2.2343 10177.49   1388.96   9758.71    1921.24   10636.01   2010.36   31.630  3.1887 33.035  3.1908 -1.404810      4.511016  
1 1 1 -1  6   25 o 88.445  3.0042 75621.10   5123.84   81923.12   7164.62   69023.64   7330.64   92.021  4.0415 84.427  4.5125 7.593903       6.057699  
1 1 1 -1  6   26 o 41.765  2.3171 16895.43   1861.58   16788.85   2584.90   17010.26   2683.20   41.571  3.2455 41.838  3.3488 -0.2667351     4.663437  
1 1 1 -1  7   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  7   2  o 178.633 6.9210 308585.00  23830.60  0.0000     0.0000    308585.00  23830.60  ?       ?      178.633 6.9210 0.000000       6.920953  
1 1 1 -1  7   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  7   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  7   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  7   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  7   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  7   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  7   9  o 37.551  2.1664 13661.09   1564.35   13661.09   1564.35   0.0000     0.0000    37.551  2.1664 ?       ?      0.000000       2.166353  
1 1 1 -1  7   10 o 170.218 4.6595 279986.41  15302.51  265677.00  21432.33  294866.91  21855.92  165.738 6.7099 174.628 6.4921 -8.889984      9.336480  
1 1 1 -1  7   11 o 137.465 3.9801 182619.80  10555.01  189544.80  14748.40  175348.80  15112.32  139.999 5.4654 134.631 5.8262 5.368118       7.988468  
1 1 1 -1  7   12 o 103.492 3.2707 103524.30  6528.79   109917.90  9095.96   96730.12   9376.63   106.601 4.4280 99.969  4.8715 6.631531       6.583182  
1 1 1 -1  7   13 o 59.360  2.4611 34083.09   2815.19   28933.06   3890.86   39741.32   4078.32   54.613  3.7111 64.068  3.3074 -9.455212      4.971025  
1 1 1 -1  7   14 o 69.982  2.6236 47357.09   3539.52   40700.61   4910.91   54553.09   5106.06   64.803  3.9427 75.081  3.5314 -10.27751      5.292970  
1 1 1 -1  7   15 o 83.785  2.8596 67863.92   4620.30   59097.25   6432.50   77207.16   6640.66   78.115  4.2804 89.336  3.8582 -11.22085      5.762554  
1 1 1 -1  7   16 o 29.121  2.1586 8233.78    1205.35   8027.37    1651.56   8469.02    1763.16   28.673  3.0282 29.447  3.1492 -0.7740974     4.368944  
1 1 1 -1  7   17 o 104.684 3.2709 105920.50  6604.50   101542.70  9237.22   110499.00  9446.65   102.440 4.6816 106.876 4.5875 -4.435402      6.554580  
1 1 1 -1  7   18 o 33.761  2.1937 11052.62   1422.55   11461.72   1960.47   10597.69   2067.37   34.323  2.9874 32.965  3.2914 1.358181       4.444929  
1 1 1 -1  7   19 o 67.786  2.6153 44435.50   3417.32   42194.92   4755.08   46828.81   4914.49   65.998  3.7461 69.543  3.6723 -3.544624      5.245891  
1 1 1 -1  7   20 o 50.368  2.3759 24550.98   2304.56   23504.62   3191.58   25690.87   3331.18   49.222  3.3780 51.471  3.3698 -2.249100      4.771416  
1 1 1 -1  7   21 o 40.530  2.3040 15913.23   1795.96   15159.06   2479.12   16746.12   2605.31   39.486  3.2807 41.515  3.2761 -2.029461      4.636312  
1 1 1 -1  7   22 o 19.423  3.3687 3747.94    1217.79   0.0000     0.0000    3747.94    1217.79   ?       ?      19.423  3.3687 0.000000       3.368708  
1 1 1 -1  7   23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  7   24 o 34.230  2.2643 11363.61   1488.40   10535.38   2053.16   12280.97   2160.80   32.868  3.2782 35.520  3.1837 -2.652302      4.569776  
1 1 1 -1  7   25 o 49.882  2.4285 24083.70   2332.45   27048.75   3231.63   20859.53   3369.88   52.831  3.1822 46.323  3.8003 6.507923       4.956678  
1 1 1 -1  8   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  8   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  8   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  8   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  8   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  8   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  8   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  8   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  8   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  8   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  8   11 o 127.465 5.2717 157152.70  12948.87  157152.70  12948.87  0.0000     0.0000    127.465 5.2717 ?       ?      0.000000       5.271698  
1 1 1 -1  8   12 o 161.780 4.4810 252920.00  13986.63  252920.00  13986.63  0.0000     0.0000    161.780 4.4810 ?       ?      0.000000       4.481018  
1 1 1 -1  8   13 o 79.344  3.9316 60938.33   6005.63   60938.33   6005.63   0.0000     0.0000    79.344  3.9316 ?       ?      0.000000       3.931613  
1 1 1 -1  8   14 f 31.931  2.2071 9892.09    1352.66   9732.25    1845.99   10077.42   1987.76   31.599  3.0634 32.142  3.2468 -0.5426483     4.463831  
1 1 1 -1  8   15 o 102.242 3.2457 101040.70  6400.57   95904.40   8921.03   106489.50  9188.43   99.551  4.6531 104.917 4.5457 -5.366135      6.504956  
1 1 1 -1  8   16 o 72.074  2.7098 50231.33   3765.06   48505.96   5220.23   52101.92   5435.50   70.772  3.8337 73.355  3.8504 -2.582977      5.433504  
1 1 1 -1  8   17 o 38.657  2.2663 14479.08   1684.51   13774.34   2318.37   15267.23   2451.73   37.631  3.2210 39.632  3.2313 -2.000183      4.562524  
1 1 1 -1  8   18 o 60.716  2.5458 35658.79   2978.43   36640.68   4129.44   34594.13   4299.99   61.501  3.4911 59.738  3.7461 1.763371       5.120678  
1 1 1 -1  8   19 o 39.682  2.2886 15255.65   1746.39   14991.65   2410.76   15547.19   2533.33   39.272  3.2065 39.989  3.3100 -0.7173615     4.608434  
1 1 1 -1  8   20 o 154.891 4.3654 231843.20  13045.14  230166.50  18332.83  233562.91  18566.62  154.268 6.1660 155.402 6.1990 -1.134552      8.743352  
1 1 1 -1  8   21 o 94.269  3.1243 85903.83   5679.94   87124.46   7933.25   84620.04   8135.89   94.889  4.3407 93.504  4.5189 1.385086       6.265932  
1 1 1 -1  8   22 o 75.635  2.8123 55315.87   4100.78   61662.31   5705.14   48532.05   5898.45   79.825  3.7109 70.762  4.3371 9.063400       5.708028  
1 1 1 -1  8   23 o 23.911  2.2979 5571.62    1048.05   4350.12    1413.05   7065.21    1562.52   20.925  3.6282 26.876  3.0652 -5.950563      4.749668  
1 1 1 -1  8   24 o 26.659  3.3354 6969.81    1679.71   0.0000     0.0000    6969.81    1679.71   ?       ?      26.659  3.3354 0.000000       3.335391  
1 1 1 -1  9   1  o 226.141 5.9830 494152.09  26106.37  516428.19  36802.00  471588.09  37039.11  231.115 8.2587 220.823 8.7024 10.29178       11.99740  
1 1 1 -1  9   2  o 173.794 6.7679 292098.41  22671.83  0.0000     0.0000    292098.41  22671.83  ?       ?      173.794 6.7679 0.000000       6.767871  
1 1 1 -1  9   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  9   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  9   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  9   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  9   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  9   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  9   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  9   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  9   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  9   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  9   13 f 45.826  3.2903 20382.30   2892.50   20382.30   2892.50   0.0000     0.0000    45.826  3.2903 ?       ?      0.000000       3.290290  
1 1 1 -1  9   14 o 37.991  2.2279 13984.38   1627.38   13984.38   1627.38   0.0000     0.0000    37.991  2.2279 ?       ?      0.000000       2.227890  
1 1 1 -1  9   15 o 58.215  2.4704 32783.45   2771.05   32783.45   2771.05   0.0000     0.0000    58.215  2.4704 ?       ?      0.000000       2.470391  
1 1 1 -1  9   16 o 80.865  2.8328 63219.90   4417.11   63219.90   4417.11   0.0000     0.0000    80.865  2.8328 ?       ?      0.000000       2.832823  
1 1 1 -1  9   17 o 28.092  2.1439 7664.78    1154.32   7664.78    1154.32   0.0000     0.0000    28.092  2.1439 ?       ?      0.000000       2.143887  
1 1 1 -1  9   18 o 76.263  2.7546 56233.85   4050.39   56233.85   4050.39   0.0000     0.0000    76.263  2.7546 ?       ?      0.000000       2.754643  
1 1 1 -1  9   19 o 69.540  2.6501 46762.63   3552.42   46762.63   3552.42   0.0000     0.0000    69.540  2.6501 ?       ?      0.000000       2.650056  
1 1 1 -1  9   20 o 29.754  2.2062 8595.73    1258.70   8595.73    1258.70   0.0000     0.0000    29.754  2.2062 ?       ?      0.000000       2.206195  
1 1 1 -1  9   21 o 73.529  2.7263 52277.27   3864.65   52277.27   3864.65   0.0000     0.0000    73.529  2.7263 ?       ?      0.000000       2.726304  
1 1 1 -1  9   22 o 14.127  2.4498 1982.86    644.167   1982.86    644.167   0.0000     0.0000    14.127  2.4498 ?       ?      0.000000       2.449836  
1 1 1 -1  9   23 o 43.418  2.3234 18255.05   1941.07   18255.05   1941.07   0.0000     0.0000    43.418  2.3234 ?       ?      0.000000       2.323402  
1 1 1 -1  9   24 o 77.825  2.8122 58560.87   4219.65   58560.87   4219.65   0.0000     0.0000    77.825  2.8122 ?       ?      0.000000       2.812168  
1 1 1 -1  10  1  f 169.536 4.6869 277749.31  15330.55  305803.69  21590.20  249219.80  21772.28  177.848 6.2960 160.500 7.0414 17.34865       9.445663  
1 1 1 -1  10  2  o 184.093 4.9992 327486.91  17756.89  331642.50  25023.18  323271.69  25201.84  185.193 7.0093 182.832 7.1514 2.360992       10.01359  
1 1 1 -1  10  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  10  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  10  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  10  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  10  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  10  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  10  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  10  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  10  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  10  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  10  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  10  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  10  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  10  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  10  17 f 54.231  3.5219 28517.76   3668.59   28517.76   3668.59   0.0000     0.0000    54.231  3.5219 ?       ?      0.000000       3.521933  
1 1 1 -1  10  18 f 81.481  4.1191 64272.14   6460.62   64272.14   6460.62   0.0000     0.0000    81.481  4.1191 ?       ?      0.000000       4.119061  
1 1 1 -1  10  19 o 91.947  3.0636 81725.45   5432.39   81725.45   5432.39   0.0000     0.0000    91.947  3.0636 ?       ?      0.000000       3.063587  
1 1 1 -1  10  20 o 45.890  3.4053 20446.52   2996.40   20446.52   2996.40   0.0000     0.0000    45.890  3.4053 ?       ?      0.000000       3.405322  
1 1 1 -1  10  21 o 76.966  4.0322 57357.14   5972.42   57357.14   5972.42   0.0000     0.0000    76.966  4.0322 ?       ?      0.000000       4.032171  
1 1 1 -1  10  22 o 23.278  2.2372 5280.69    993.369   5280.69    993.369   0.0000     0.0000    23.278  2.2372 ?       ?      0.000000       2.237208  
1 1 1 -1  10  23 o 72.450  3.9595 50836.64   5518.96   50836.64   5518.96   0.0000     0.0000    72.450  3.9595 ?       ?      0.000000       3.959501  
1 1 1 -1  11  1  o 203.142 7.6730 399043.09  30047.97  399043.09  30047.97  0.0000     0.0000    203.142 7.6730 ?       ?      0.000000       7.673019  
1 1 1 -1  11  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  11  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  12  1  o 118.338 5.0669 135470.20  11552.82  0.0000     0.0000    135470.20  11552.82  ?       ?      118.338 5.0669 0.000000       5.066878  
1 1 1 -1  12  2  o 135.680 5.5827 178060.91  14596.89  0.0000     0.0000    178060.91  14596.89  ?       ?      135.680 5.5827 0.000000       5.582673  
1 1 1 -1  12  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  12  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  12  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  12  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  12  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  12  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  12  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  12  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  12  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  12  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  12  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  12  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  12  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  12  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  12  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  12  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  12  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  12  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  12  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  13  1  o 83.824  2.8887 67928.20   4669.29   63813.48   6551.64   72175.48   6656.35   81.185  4.1929 86.363  4.0018 -5.177902      5.796139  
1 1 1 -1  13  2  o 127.410 3.7630 156887.41  9248.98   169873.80  13046.39  143766.20  13113.93  132.538 5.1066 121.891 5.5858 10.64684       7.568272  
1 1 1 -1  13  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  13  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  13  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  13  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  13  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  13  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  13  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  13  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  13  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  13  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  13  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  13  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  13  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  13  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  13  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  13  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  13  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  13  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  14  1  o 109.715 3.3977 116346.10  7190.54   119262.70  10111.38  113362.20  10227.52  111.035 4.7262 108.240 4.9055 2.794617       6.811841  
1 1 1 -1  14  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  14  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  14  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  14  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  14  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  14  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  14  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  14  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  14  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  14  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  14  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  14  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  14  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  14  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  14  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  14  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  14  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  14  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  15  1  o 87.038  2.9652 73235.24   4976.91   68431.12   6978.25   78208.69   7100.15   84.073  4.3123 89.903  4.1002 -5.830498      5.950470  
1 1 1 -1  15  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  15  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  15  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  15  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  15  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  15  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  15  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  15  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  15  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  15  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  15  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  15  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  15  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  15  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  15  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  15  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  15  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  16  1  o 31.243  2.2064 9472.64    1322.73   7032.28    1842.09   12070.29   1900.52   26.738  3.6637 35.243  2.8157 -8.505634      4.620699  
1 1 1 -1  16  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  16  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  16  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  16  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  16  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  16  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  16  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  16  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  16  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  16  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  16  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  16  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  16  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  16  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  16  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  16  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  17  1  o 92.917  3.0809 83458.33   5520.83   73204.45   7781.19   93852.79   7834.35   86.946  4.6511 98.501  4.1276 -11.55573      6.218448  
1 1 1 -1  17  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  17  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  17  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  17  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  17  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  17  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  17  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  17  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  17  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  17  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  17  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  17  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  17  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  17  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  17  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  18  1  o 55.241  3.5012 29584.79   3715.97   29584.79   3715.97   0.0000     0.0000    55.241  3.5012 ?       ?      0.000000       3.501215  
1 1 1 -1  18  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  18  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  18  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  18  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  18  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  18  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  18  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  18  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  18  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  18  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  18  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  18  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  18  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  18  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  19  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  19  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  19  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  19  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  19  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  19  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  19  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  19  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  19  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  19  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  19  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  19  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  19  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  20  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  20  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  20  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  20  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  20  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  20  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  20  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  20  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  20  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  20  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  20  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  20  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  21  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  21  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  21  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  21  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  21  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  21  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  21  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  21  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  21  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  21  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  22  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  22  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  22  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  22  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  22  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  22  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  22  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  22  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  22  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  23  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  23  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  23  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  23  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  23  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  23  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  23  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  24  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  24  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  24  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  24  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  24  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  25  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  25  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  25  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 -1  26  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -28 9  o 15.976  2.7018 2532.89    803.924   3754.40    1247.17   1664.54    1051.54   19.428  3.4504 13.056  3.8841 6.372598       5.195350  
1 1 1 0   -28 10 o 6.5259  2.3946 325.129    395.235   -57.7320   797.545   449.761    455.040   7.3399  3.1466 7.3251  2.5841 0.1481819E-01  4.071684  
1 1 1 0   -28 11 o 6.4870  2.4079 309.654    401.631   266.214    674.611   333.505    499.875   7.6023  3.0387 7.0369  2.6705 0.5654025      4.045402  
1 1 1 0   -28 12 o 30.448  2.2587 9001.26    1318.68   9011.69    1856.15   8990.63    1873.76   30.380  3.2123 30.340  3.2484 0.3976250E-01  4.568459  
1 1 1 0   -28 13 o 29.962  2.3731 8723.03    1361.96   9863.82    2018.87   7770.20    1845.06   31.786  3.3386 28.155  3.4665 3.631554       4.812733  
1 1 1 0   -28 14 o 7.3281  2.7611 373.346    532.131   341.242    1013.31   385.570    625.290   9.1772  3.7047 7.7640  2.9769 1.413148       4.752590  
1 1 1 0   -28 15 o 10.616  3.0647 1110.68    663.196   1449.01    1142.95   938.943    814.300   12.522  4.1004 10.247  3.4639 2.274906       5.367686  
1 1 1 0   -28 16 o 30.757  2.3388 9187.15    1378.79   10411.59   2015.97   8111.02    1889.93   32.677  3.2371 28.774  3.4711 3.902515       4.746294  
1 1 1 0   -27 4  o 32.504  2.4254 10258.35   1511.50   11652.24   2164.46   8931.61    2111.69   34.583  3.2801 30.188  3.6994 4.395037       4.944141  
1 1 1 0   -27 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -27 6  o 23.659  2.3807 5459.75    1072.99   7719.21    1571.53   3486.60    1468.58   28.121  2.9370 18.634  4.1837 9.486876       5.111675  
1 1 1 0   -27 7  o 23.572  2.3665 5419.48    1062.74   8242.33    1562.86   2991.54    1449.42   29.080  2.8182 17.267  4.3495 11.81305       5.182653  
1 1 1 0   -27 8  f 3.6837  1.7254 -317.2463  307.802   22.870     723.213   -392.4823  340.146   7.1716  3.0325 3.7795  1.7838 3.392110       3.518255  
1 1 1 0   -27 9  o 7.6002  2.6749 486.278    487.372   611.133    828.302   420.160    602.758   9.2326  3.4519 7.7897  2.9378 1.442942       4.532777  
1 1 1 0   -27 10 o 20.293  2.2947 4027.35    883.561   4438.63    1252.18   3619.51    1246.93   21.209  3.1529 19.059  3.5173 2.150434       4.723593  
1 1 1 0   -27 11 o 13.854  2.6431 1915.43    681.341   1656.28    1057.27   2099.50    891.036   13.036  3.8987 14.459  3.2681 -1.423253      5.087287  
1 1 1 0   -27 12 o 35.800  2.3607 12429.43   1622.99   14221.42   2351.14   10798.23   2243.18   38.242  3.2132 33.252  3.5479 4.990250       4.786649  
1 1 1 0   -27 13 o 33.719  2.3483 11031.92   1519.62   13571.48   2228.59   8825.05    2077.50   37.360  3.1172 30.009  3.6604 7.350838       4.807847  
1 1 1 0   -27 14 o 29.532  2.3441 8474.57    1325.95   9732.90    1957.39   7407.47    1802.52   31.581  3.2560 27.479  3.4742 4.102278       4.761477  
1 1 1 0   -27 15 o 11.561  3.0782 1335.75    699.432   1823.96    1219.36   1096.35    853.869   13.743  4.2035 10.871  3.5431 2.872479       5.497535  
1 1 1 0   -27 16 o 10.298  3.0003 1042.48    632.970   1078.76    1107.73   1024.89    771.290   11.384  4.0304 10.456  3.3642 0.9273834      5.249904  
1 1 1 0   -27 17 o 9.3475  3.1311 789.585    665.374   1655.91    1269.63   461.560    781.253   13.328  4.3187 8.6185  3.3216 4.709192       5.448357  
1 1 1 0   -27 18 o 7.0569  2.7274 304.334    527.781   340.510    1024.23   291.256    615.838   9.2161  3.7231 7.4153  2.9227 1.800812       4.733295  
1 1 1 0   -27 19 f 23.165  2.3094 5233.09    1019.40   6646.06    1451.54   3857.97    1431.97   26.071  2.9339 19.642  3.9125 6.428583       4.890352  
1 1 1 0   -27 20 o 8.6812  3.0383 640.787    628.223   1550.74    1127.84   231.460    756.438   12.801  4.0628 7.8658  3.1916 4.935400       5.166506  
1 1 1 0   -26 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -26 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -26 3  o 10.602  3.7703 927.318    970.370   927.318    970.370   0.0000     0.0000    10.602  3.7703 ?       ?      0.000000       3.770345  
1 1 1 0   -26 4  o 13.908  2.7947 1935.01    724.558   2299.41    1016.46   1558.57    1033.10   15.129  3.5419 12.692  3.8666 2.436193       5.243606  
1 1 1 0   -26 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -26 6  o 35.023  2.3498 11897.22   1580.14   16458.06   2279.08   7675.42    2192.73   41.184  2.8837 27.882  4.2027 13.30168       5.096888  
1 1 1 0   -26 7  o 22.286  2.4116 4851.97    1021.39   7691.19    1513.66   2478.45    1383.97   28.080  2.8298 15.792  4.3832 12.28791       5.217324  
1 1 1 0   -26 8  o 23.895  2.2490 5562.11    1025.61   5569.78    1451.88   5554.48    1449.00   23.798  3.2434 23.765  3.2416 0.3306389E-01  4.585630  
1 1 1 0   -26 9  o 24.585  2.2421 5884.89    1052.84   6201.70    1491.77   5570.46    1486.13   25.148  3.1399 23.788  3.3257 1.359531       4.573728  
1 1 1 0   -26 10 o 22.610  2.3466 4989.26    1009.73   4424.73    1464.59   5500.68    1393.97   21.094  3.7318 23.662  3.1269 -2.568800      4.868701  
1 1 1 0   -26 11 o 35.001  2.3319 11882.17   1567.29   14710.04   2285.28   9370.89    2153.56   38.910  3.0660 30.935  3.6766 7.975449       4.787253  
1 1 1 0   -26 12 o 40.148  2.3521 15617.75   1815.67   18233.32   2612.35   13173.49   2525.35   43.341  3.1424 36.760  3.6035 6.580708       4.781249  
1 1 1 0   -26 13 o 12.826  2.9898 1652.71    726.838   2319.74    1232.10   1296.69    900.149   15.243  4.0976 11.637  3.6208 3.606422       5.468139  
1 1 1 0   -26 14 o 22.158  2.5449 4803.39    1069.26   6342.40    1671.42   3737.19    1391.18   25.389  3.5020 19.331  3.8617 6.058510       5.213157  
1 1 1 0   -26 15 o 49.441  2.4570 23661.75   2338.64   33845.10   3368.91   14190.29   3249.02   59.130  2.9596 38.069  4.5065 21.06021       5.391492  
1 1 1 0   -26 16 o 59.121  2.5467 33813.42   2900.85   42283.45   4148.00   25705.63   4058.33   66.093  3.2598 51.431  4.1204 14.66235       5.253948  
1 1 1 0   -26 17 o 26.716  2.4266 6948.68    1238.31   9186.24    1823.28   5032.89    1687.10   30.686  3.1201 22.489  4.0326 8.196348       5.098733  
1 1 1 0   -26 18 o 16.697  2.7138 2761.35    845.021   3576.30    1326.11   2204.22    1096.45   18.912  3.7633 14.829  3.8088 4.082473       5.354445  
1 1 1 0   -26 19 o 13.115  3.1481 1727.90    787.189   3901.66    1293.09   447.987    992.233   19.807  3.5089 9.3591  3.7033 10.44782       5.101701  
1 1 1 0   -26 20 o 21.790  2.5287 4646.42    1044.36   6194.69    1601.67   3501.28    1377.46   25.101  3.3907 18.691  3.9405 6.410805       5.198513  
1 1 1 0   -26 21 f 26.058  2.2368 6605.06    1114.75   7334.88    1561.18   5845.87    1592.27   27.397  2.9996 24.359  3.4839 3.038622       4.597291  
1 1 1 0   -26 22 o 20.552  2.5065 4139.34    974.299   5326.91    1462.15   3190.92    1306.66   23.249  3.3534 17.832  3.9029 5.416559       5.145672  
1 1 1 0   -26 23 o 5.1586  2.3212 -249.9623  485.070   313.511    1061.88   -398.5486  545.289   9.2935  3.7776 5.2169  2.3915 4.076677       4.470966  
1 1 1 0   -25 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -25 2  o 19.830  2.3968 3852.51    899.272   3852.51    899.272   0.0000     0.0000    19.830  2.3968 ?       ?      0.000000       2.396775  
1 1 1 0   -25 3  o 18.830  2.5519 3486.27    904.103   3315.30    1287.39   3652.65    1269.98   18.192  3.7877 19.141  3.5667 -0.9498940     5.202726  
1 1 1 0   -25 4  f 22.781  2.2907 5062.04    994.137   3993.93    1383.83   6201.19    1429.11   20.017  3.7165 25.164  2.9998 -5.146317      4.776062  
1 1 1 0   -25 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -25 6  o 17.003  2.6775 2859.62    850.153   5276.70    1330.80   1193.10    1105.03   23.178  3.0468 11.702  4.0334 11.47576       5.054832  
1 1 1 0   -25 7  o 34.831  2.2914 11765.30   1532.76   12047.68   2200.64   11499.25   2136.11   35.170  3.2777 34.355  3.2586 0.8151131      4.621887  
1 1 1 0   -25 8  o 16.288  2.3313 2613.90    712.444   3123.40    1022.87   2133.81    992.897   17.727  3.1007 14.576  3.5587 3.151226       4.720020  
1 1 1 0   -25 9  o 14.373  2.7723 2062.77    741.637   2962.78    1202.18   1509.79    942.322   17.185  3.7297 12.421  3.6723 4.763939       5.234133  
1 1 1 0   -25 10 o 22.655  2.4878 5015.90    1070.60   6566.90    1674.42   3943.37    1392.41   25.851  3.4392 19.881  3.7644 5.970098       5.098857  
1 1 1 0   -25 11 o 17.667  2.5234 3074.85    836.502   3001.20    1306.90   3125.96    1088.74   17.285  3.9952 17.707  3.3054 -0.4223938     5.185296  
1 1 1 0   -25 12 o 21.647  2.5030 4585.35    1027.13   6726.72    1577.61   3009.78    1353.23   26.201  3.1830 17.308  4.1100 8.892868       5.198436  
1 1 1 0   -25 13 o 9.1787  3.0801 759.801    643.852   1161.27    1377.44   647.562    728.314   12.251  4.4742 9.0203  3.2594 3.230401       5.535559  
1 1 1 0   -25 14 o 31.248  2.3827 9483.37    1427.04   12060.70   2130.96   7387.77    1921.52   35.199  3.1687 27.409  3.7265 7.790255       4.891607  
1 1 1 0   -25 15 o 49.426  2.4447 23647.20   2326.32   32711.59   3351.35   15218.28   3231.74   58.127  2.9956 39.465  4.3103 18.66196       5.249030  
1 1 1 0   -25 16 o 25.197  2.4862 6190.02    1194.02   8513.66    1835.31   4484.75    1572.25   29.512  3.2753 21.206  3.9855 8.306496       5.158610  
1 1 1 0   -25 17 o 29.118  2.2235 8234.74    1240.90   10713.38   1743.16   5688.19    1766.89   33.196  2.7436 23.955  3.9574 9.241217       4.815403  
1 1 1 0   -25 18 o 19.668  2.6738 3804.17    989.331   6485.80    1545.40   1941.96    1287.81   25.721  3.1787 14.168  4.3171 11.55288       5.361137  
1 1 1 0   -25 19 o 17.278  2.2975 2933.47    747.634   5843.20    1520.45   2005.57    858.606   24.376  3.3157 14.131  3.2185 10.24483       4.620890  
1 1 1 0   -25 20 o 5.0761  2.2993 -285.6090  485.265   -211.6404  1374.10   -296.1486  518.687   9.4449  4.0901 5.2685  2.3828 4.176430       4.733562  
1 1 1 0   -25 21 f 24.932  2.5123 6063.11    1193.14   8418.04    1816.69   4276.84    1582.21   29.346  3.2606 20.682  4.1062 8.663227       5.243277  
1 1 1 0   -25 22 o 23.324  2.5738 5316.90    1140.05   7855.96    1750.17   3445.44    1502.57   28.337  3.2573 18.520  4.2861 9.817202       5.383400  
1 1 1 0   -25 23 o 6.9136  2.7593 223.975    555.394   57.072     1127.96   277.390    638.108   8.9989  3.7953 7.4722  2.9656 1.526694       4.816556  
1 1 1 0   -25 24 o 15.090  2.5624 2259.95    720.031   4064.17    1462.23   1682.44    827.281   20.174  3.8941 12.953  3.2988 7.221701       5.103546  
1 1 1 0   -24 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -24 2  o 58.302  3.6739 32952.81   4115.56   32952.81   4115.56   0.0000     0.0000    58.302  3.6739 ?       ?      0.000000       3.673897  
1 1 1 0   -24 3  o 36.690  2.3135 13050.56   1630.93   8762.13    2279.27   17550.13   2334.71   29.850  4.0590 42.536  2.8587 -12.68677      4.964612  
1 1 1 0   -24 4  o 14.592  2.4258 2111.27    659.609   1065.52    900.884   3319.70    968.429   10.865  3.6433 18.328  2.8268 -7.462866      4.611378  
1 1 1 0   -24 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -24 6  o 14.871  2.5255 2194.98    699.391   2409.54    1047.58   2022.43    939.414   15.488  3.5749 14.190  3.4597 1.297276       4.974907  
1 1 1 0   -24 7  o 37.612  3.2185 13759.74   2315.33   13759.74   2315.33   0.0000     0.0000    37.612  3.2185 ?       ?      0.000000       3.218493  
1 1 1 0   -24 8  o 23.448  2.4247 5365.67    1082.14   8411.76    1611.20   2862.36    1460.61   29.375  2.8771 16.910  4.4230 12.46471       5.276403  
1 1 1 0   -24 9  o 46.164  2.3815 20633.03   2116.00   28492.65   3034.80   13197.07   2951.88   54.243  2.9077 36.725  4.2398 17.51772       5.141032  
1 1 1 0   -24 10 o 10.274  3.1179 1022.90    672.612   2202.00    1257.42   550.294    796.079   14.904  4.1932 8.9381  3.3750 5.966156       5.382750  
1 1 1 0   -24 11 o 27.003  2.4160 7097.41    1246.63   10483.92   1879.15   4435.51    1666.03   32.814  2.9985 21.056  4.2439 11.75823       5.196317  
1 1 1 0   -24 12 o 60.033  2.5469 34862.20   2946.02   46635.48   4208.40   23548.47   4125.44   69.424  3.1471 49.188  4.3890 20.23645       5.400654  
1 1 1 0   -24 13 o 31.165  2.3750 9433.07    1418.66   12915.68   2111.52   6567.46    1915.36   36.447  3.0272 25.779  3.9749 10.66827       4.996342  
1 1 1 0   -24 14 o 8.4807  3.0434 581.833    633.691   1753.61    1189.34   117.312    748.835   13.497  4.1557 7.5312  3.1282 5.965437       5.201511  
1 1 1 0   -24 15 o 46.429  2.4177 20871.81   2160.32   29118.03   3122.48   13300.44   2991.99   54.834  2.9596 36.866  4.2821 17.96811       5.205317  
1 1 1 0   -24 16 o 12.001  3.1577 1441.07    741.591   1991.33    1302.85   1177.34    901.964   14.328  4.3375 11.237  3.6400 3.090995       5.662471  
1 1 1 0   -24 17 o 52.656  2.4724 26831.79   2507.19   34659.59   3603.31   19485.33   3490.77   59.830  3.1294 44.735  4.0856 15.09465       5.146409  
1 1 1 0   -24 18 o 26.266  2.0230 6701.48    1018.27   11517.12   1974.09   4955.67    1188.60   34.405  3.0011 22.481  2.7981 11.92431       4.103148  
1 1 1 0   -24 19 o 24.757  2.3349 5970.75    1103.16   7274.45    1575.07   4715.45    1545.56   27.278  3.0416 21.781  3.8132 5.497387       4.877645  
1 1 1 0   -24 20 o 34.616  2.3809 11625.60   1581.98   14771.90   2315.01   8869.14    2166.85   38.990  3.1000 30.066  3.8178 8.923937       4.917914  
1 1 1 0   -24 21 o 20.673  2.6585 4194.96    1036.84   5416.09    1610.97   3331.39    1354.73   23.400  3.6868 18.222  3.9628 5.177599       5.412605  
1 1 1 0   -24 22 o 18.525  4.3053 3447.62    1510.88   3447.62    1510.88   0.0000     0.0000    18.525  4.3053 ?       ?      0.000000       4.305319  
1 1 1 0   -24 23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -24 24 o 24.281  2.5208 5754.31    1164.89   6752.11    1608.71   4654.40    1689.02   26.244  3.2430 21.585  4.2030 4.658869       5.308696  
1 1 1 0   -24 25 o 24.841  2.4014 6014.19    1137.66   6201.75    1516.28   5772.61    1720.84   25.141  3.1950 24.156  3.8153 0.9848404      4.976430  
1 1 1 0   -24 26 f 5.8634  2.6618 -401.7020  654.653   -406.5194  955.253   -397.4358  898.948   7.3879  3.2958 7.1398  3.1903 0.2480741      4.586988  
1 1 1 0   -23 1  o 23.000  3.3826 5217.66    1457.66   5217.66    1457.66   0.0000     0.0000    23.000  3.3826 ?       ?      0.000000       3.382626  
1 1 1 0   -23 2  o 64.788  2.6574 40599.43   3317.87   47264.55   4674.44   33832.18   4710.12   69.877  3.4748 59.046  4.1571 10.83043       5.418143  
1 1 1 0   -23 3  o 25.053  2.2351 6109.11    1070.10   5465.29    1495.81   6784.05    1531.51   23.550  3.3861 26.328  3.0697 -2.777626      4.570442  
1 1 1 0   -23 4  o 14.437  2.5340 2071.87    680.743   2327.03    996.550   1848.65    932.109   15.221  3.4678 13.585  3.5234 1.636227       4.943690  
1 1 1 0   -23 5  o 52.382  3.4467 26609.58   3467.30   0.0000     0.0000    26609.58   3467.30   ?       ?      52.382  3.4467 0.000000       3.446673  
1 1 1 0   -23 6  o 33.712  2.2227 11021.61   1438.98   11909.75   2039.37   10140.99   2030.72   34.987  3.0487 32.238  3.3087 2.749405       4.499101  
1 1 1 0   -23 7  o 47.662  2.3989 21990.94   2200.94   30295.21   3151.41   14083.51   3075.19   55.936  2.9275 37.951  4.2698 17.98509       5.177036  
1 1 1 0   -23 8  o 58.489  2.5158 33094.29   2835.03   46449.91   4033.48   20053.60   3985.64   69.292  3.0214 45.337  4.6164 23.95412       5.517292  
1 1 1 0   -23 9  o 28.650  2.3368 7978.46    1281.69   11578.19   1892.95   4931.19    1741.65   34.509  2.8663 22.232  4.2106 12.27655       5.093590  
1 1 1 0   -23 10 o 81.334  2.8776 63956.56   4512.77   84340.45   6424.62   44104.57   6340.25   93.390  3.5688 67.406  4.9041 25.98465       6.065189  
1 1 1 0   -23 11 o 33.084  2.3625 10622.85   1499.50   16310.33   2210.95   5778.48    2040.51   41.003  2.8091 24.066  4.5571 16.93642       5.353359  
1 1 1 0   -23 12 o 6.3568  2.5286 196.282    464.863   -41.1759   1028.53   257.241    521.127   8.4019  3.5869 6.8588  2.6931 1.543021       4.485365  
1 1 1 0   -23 13 o 60.253  2.5493 35117.94   2959.73   49866.27   4226.81   20929.97   4145.74   71.798  3.0554 46.319  4.6996 25.47858       5.605478  
1 1 1 0   -23 14 o 26.029  2.4787 6601.25    1230.92   11055.35   1867.11   3177.11    1637.06   33.712  2.8958 17.820  4.6929 15.89199       5.514436  
1 1 1 0   -23 15 o 16.474  2.9153 2698.80    893.545   4480.24    1457.73   1626.58    1130.92   21.235  3.6884 13.036  4.0589 8.198779       5.484432  
1 1 1 0   -23 16 o 27.785  2.4803 7513.69    1316.88   12657.71   1986.17   3478.53    1759.12   36.092  2.8733 18.637  4.8438 17.45501       5.631877  
1 1 1 0   -23 17 o 34.216  2.3760 11359.44   1560.26   15626.23   2330.53   7893.61    2100.43   40.114  3.0308 28.319  3.9478 11.79453       4.977026  
1 1 1 0   -23 18 o 27.187  2.3231 7189.24    1208.03   10180.77   1737.90   4392.39    1680.39   32.349  2.8097 20.945  4.2985 11.40372       5.135314  
1 1 1 0   -23 19 o 69.241  2.6736 46363.02   3568.37   59251.33   5062.74   33639.35   5030.30   78.262  3.3575 58.855  4.4589 19.40712       5.581621  
1 1 1 0   -23 20 o 70.380  3.7965 47968.43   5141.08   47968.43   5141.08   0.0000     0.0000    70.380  3.7965 ?       ?      0.000000       3.796543  
1 1 1 0   -23 21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -23 22 o 7.0158  2.9853 -10.6499   708.360   546.076    1135.51   -365.3358  906.339   10.090  3.9713 7.2334  3.2196 2.856969       5.112460  
1 1 1 0   -23 23 o 50.949  2.1932 25111.58   2152.89   27925.50   3430.28   23282.83   2765.35   53.675  3.3256 49.016  2.9348 4.658222       4.435361  
1 1 1 0   -23 24 o 33.613  2.1339 10953.73   1378.05   11513.14   1784.39   10127.02   2169.20   34.424  2.7059 32.190  3.5482 2.234013       4.462211  
1 1 1 0   -23 25 o 6.3218  2.7793 -186.9686  655.376   -0.6022    1000.90   -326.8430  867.114   8.3694  3.5545 7.1179  3.1598 1.251522       4.755938  
1 1 1 0   -23 26 o 16.193  2.9190 2609.82    879.230   3644.44    1380.69   1904.07    1140.34   19.082  3.8789 13.903  4.0202 5.179244       5.586457  
1 1 1 0   -23 27 o 11.367  4.0579 1057.29    1125.06   0.0000     0.0000    1057.29    1125.06   ?       ?      11.367  4.0579 0.000000       4.057882  
1 1 1 0   -22 1  o 15.586  2.5348 2406.41    736.787   2920.12    1088.79   1972.44    1000.72   17.087  3.4190 14.035  3.6562 3.052027       5.005682  
1 1 1 0   -22 2  o 50.685  2.4279 24863.46   2369.65   22431.10   3339.32   27330.70   3363.18   48.061  3.6245 53.100  3.2959 -5.038383      4.898976  
1 1 1 0   -22 3  o 24.065  2.2295 5639.91    1024.34   7313.95    1452.97   3985.70    1444.33   27.380  2.7866 19.975  3.8840 7.405073       4.780233  
1 1 1 0   -22 4  o 40.106  2.3022 15582.72   1775.61   20210.97   2520.62   11023.79   2501.67   45.660  2.8731 33.558  3.9347 12.10152       4.872044  
1 1 1 0   -22 5  o 30.870  3.1618 9298.37    1858.38   0.0000     0.0000    9298.37    1858.38   ?       ?      30.870  3.1618 0.000000       3.161839  
1 1 1 0   -22 6  o 39.180  3.3384 14930.34   2501.93   14930.34   2501.93   0.0000     0.0000    39.180  3.3384 ?       ?      0.000000       3.338365  
1 1 1 0   -22 7  o 26.490  2.3173 6827.64    1173.53   11000.75   1724.05   3224.80    1601.93   33.647  2.6753 17.936  4.6022 15.71050       5.323315  
1 1 1 0   -22 8  o 25.308  2.3371 6237.55    1129.37   8099.61    1680.99   4705.52    1524.76   28.799  3.0697 21.764  3.7638 7.034782       4.856874  
1 1 1 0   -22 9  f 8.2416  2.9151 566.453    579.408   1644.98    1073.22   122.774    688.343   13.018  3.9358 7.2607  3.0060 5.757822       4.952434  
1 1 1 0   -22 10 o 32.519  2.4315 10268.46   1515.99   15211.80   2276.40   6328.79    2032.20   39.577  3.0007 25.247  4.3235 14.33073       5.262763  
1 1 1 0   -22 11 o 53.052  2.4488 27234.69   2502.08   35416.55   3586.30   19475.15   3492.52   60.484  3.0804 44.723  4.0889 15.76082       5.119349  
1 1 1 0   -22 12 o 22.730  2.4959 5048.96    1077.61   7231.91    1663.46   3470.42    1414.55   27.175  3.2329 18.598  4.0532 8.577658       5.184618  
1 1 1 0   -22 13 f 39.490  2.3709 15112.82   1799.83   22244.14   2619.79   8738.21    2476.90   47.912  2.8441 29.755  4.4466 18.15669       5.278351  
1 1 1 0   -22 14 o 38.986  2.3732 14730.41   1778.32   21321.86   2590.92   8859.37    2445.24   46.903  2.8742 29.978  4.3505 16.92433       5.214235  
1 1 1 0   -22 15 o 17.176  2.7853 2922.07    892.298   3498.07    1456.97   2576.36    1128.75   18.667  4.1491 16.014  3.7209 2.652662       5.573166  
1 1 1 0   -22 16 o 25.760  1.8640 6440.87    921.037   6992.94    1829.30   6253.39    1066.02   26.664  3.6481 25.353  2.1989 1.310480       4.259563  
1 1 1 0   -22 17 o 32.309  2.1473 10124.16   1332.24   13862.31   1827.68   5886.21    1946.03   37.806  2.5177 24.330  4.2989 13.47592       4.981891  
1 1 1 0   -22 18 o 23.413  3.9912 5441.62    1739.95   5441.62    1739.95   0.0000     0.0000    23.413  3.9912 ?       ?      0.000000       3.991192  
1 1 1 0   -22 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -22 20 o 86.653  2.9575 72589.28   4941.95   85847.06   6975.64   59229.70   7002.37   94.211  3.8421 78.181  4.6590 16.03029       6.038826  
1 1 1 0   -22 21 o 18.629  2.8634 3429.10    997.209   4028.99    1452.46   2894.20    1371.55   20.086  3.8849 16.978  4.2051 3.107361       5.724985  
1 1 1 0   -22 22 o 25.783  2.1880 6465.30    1079.20   5715.26    1750.19   6925.43    1370.82   24.020  3.9071 26.644  2.7014 -2.624052      4.750041  
1 1 1 0   -22 23 o 18.612  2.8309 3421.54    985.542   2758.96    1414.60   4046.46    1373.82   16.604  4.3575 20.159  3.6638 -3.554956      5.693111  
1 1 1 0   -22 24 o 17.605  2.9698 3075.11    973.785   3318.20    1415.70   2856.82    1341.57   18.177  4.1275 16.867  4.1479 1.309761       5.851638  
1 1 1 0   -22 25 o 21.431  2.7039 4505.44    1094.21   4969.19    1576.50   4074.36    1519.94   22.378  3.7826 20.183  4.0406 2.194689       5.534835  
1 1 1 0   -22 26 o 8.8394  3.2754 578.317    742.590   889.458    1111.74   327.671    997.830   10.878  4.0119 9.0869  3.6734 1.791284       5.439599  
1 1 1 0   -22 27 o 14.626  3.2481 2147.37    893.545   2117.23    1304.91   2173.97    1226.10   14.693  4.3155 14.799  4.1325 -0.1052103     5.975009  
1 1 1 0   -22 28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -21 1  o 79.325  2.8696 60839.28   4388.78   62890.64   6185.70   58759.85   6227.86   80.605  3.9861 77.898  4.1549 2.707634       5.757770  
1 1 1 0   -21 2  o 48.165  2.3875 22456.07   2213.88   26603.79   3130.99   18308.84   3130.81   52.397  3.1081 43.380  3.7746 9.017021       4.889621  
1 1 1 0   -21 3  o 84.440  2.9282 68932.10   4767.91   81149.16   6743.54   56720.02   6742.16   91.593  3.8207 76.505  4.5843 15.08845       5.967763  
1 1 1 0   -21 4  o 95.747  3.1249 88616.24   5770.37   96627.05   8176.90   80669.27   8144.25   99.944  4.2461 91.284  4.6350 8.660187       6.285920  
1 1 1 0   -21 5  o 83.926  2.9040 68094.33   4699.64   76834.98   6656.26   59405.83   6636.37   89.119  3.8768 78.312  4.4058 10.80672       5.868625  
1 1 1 0   -21 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -21 7  o 92.238  3.0575 82243.32   5438.82   101393.60  7718.26   63354.89   7665.31   102.397 3.9102 80.851  4.9327 21.54677       6.294575  
1 1 1 0   -21 8  o 100.168 3.1986 96984.16   6179.69   121799.90  8756.15   72357.42   8722.74   112.238 4.0463 86.405  5.2522 25.83304       6.630041  
1 1 1 0   -21 9  o 50.505  2.4295 24687.57   2362.71   37895.16   3393.01   12254.46   3292.03   62.583  2.8146 35.278  4.9696 27.30462       5.711271  
1 1 1 0   -21 10 o 46.737  2.3905 21147.71   2150.51   29735.04   3097.61   13157.84   2987.91   55.416  2.9045 36.663  4.3017 18.75374       5.190494  
1 1 1 0   -21 11 o 34.290  2.3616 11407.47   1554.33   17498.27   2283.62   6150.19    2121.62   42.477  2.7994 24.843  4.5913 17.63457       5.377423  
1 1 1 0   -21 12 o 38.643  2.3417 14472.25   1739.36   17653.70   2535.23   11643.01   2390.78   42.646  3.0995 34.533  3.6396 8.112591       4.780495  
1 1 1 0   -21 13 o 17.846  2.8947 3154.51    963.527   6886.64    1539.55   751.413    1235.38   26.530  3.0610 10.889  4.1820 15.64122       5.182501  
1 1 1 0   -21 14 o 78.401  2.8030 59428.70   4237.19   72359.16   6012.06   46666.87   5972.73   86.491  3.6073 69.375  4.4820 17.11620       5.753332  
1 1 1 0   -21 15 o 21.845  2.0053 4646.93    836.580   5996.59    1683.78   4204.55    963.982   24.655  3.6462 20.722  2.4566 3.932581       4.396533  
1 1 1 0   -21 16 o 22.958  3.6753 5217.03    1574.51   5217.03    1574.51   0.0000     0.0000    22.958  3.6753 ?       ?      0.000000       3.675266  
1 1 1 0   -21 17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -21 18 o 32.755  2.3143 10411.32   1454.54   11900.06   2087.73   9007.06    2027.63   34.966  3.1246 30.337  3.5265 4.628744       4.711601  
1 1 1 0   -21 19 o 79.101  2.7886 60493.09   4253.21   59554.04   5980.33   61454.20   6050.17   78.434  3.9610 79.679  3.9441 -1.245422      5.589715  
1 1 1 0   -21 20 o 26.929  2.2780 7052.37    1173.56   6581.69    1639.24   7547.24    1680.86   25.891  3.3574 27.775  3.1916 -1.883148      4.632305  
1 1 1 0   -21 21 o 9.0011  3.3781 572.381    794.857   655.202    1116.73   487.339    1131.61   10.293  3.9701 9.9400  3.9479 0.3528328      5.598928  
1 1 1 0   -21 22 o 37.134  2.0884 13357.14   1491.62   13837.34   1916.17   12618.65   2376.25   37.763  2.6442 35.984  3.4621 1.779125       4.356385  
1 1 1 0   -21 23 o 14.952  3.2150 2242.28    900.742   2752.94    1323.48   1801.64    1229.40   16.562  4.1474 13.690  4.2269 2.872472       5.921800  
1 1 1 0   -21 24 o 23.326  2.6079 5319.72    1154.75   5689.17    1664.29   4976.76    1603.53   23.992  3.7117 22.386  3.8478 1.605722       5.346234  
1 1 1 0   -21 25 o 8.2319  3.1999 399.029    729.677   855.641    1095.80   35.277     978.048   10.744  3.9793 8.3492  3.5283 2.394551       5.318242  
1 1 1 0   -21 26 o 23.356  2.4710 5326.55    1097.71   5205.16    1494.89   5468.60    1617.08   22.958  3.4806 23.516  3.6814 -0.5577412     5.066310  
1 1 1 0   -21 27 o 19.331  2.8447 3685.88    1030.27   3664.56    1487.50   3705.53    1428.35   19.112  4.1494 19.235  3.9766 -0.1230907     5.747219  
1 1 1 0   -21 28 o 8.5254  3.3595 385.816    813.452   1487.40    1341.86   -254.2181  1022.82   12.996  4.4458 7.9665  3.4880 5.029616       5.650813  
1 1 1 0   -20 1  o 57.568  2.5102 32061.72   2784.07   31319.98   3928.86   32809.84   3945.75   56.839  3.5977 58.184  3.5281 -1.345730      5.038957  
1 1 1 0   -20 2  o 94.537  3.1158 86391.84   5680.69   92886.24   8028.31   79879.94   8039.11   97.987  4.2527 90.837  4.5976 7.149582       6.262827  
1 1 1 0   -20 3  o 70.949  2.6911 48675.93   3680.58   56234.50   5216.37   41182.21   5193.95   76.231  3.5531 65.174  4.1481 11.05637       5.461794  
1 1 1 0   -20 4  o 59.310  2.5099 34027.23   2868.33   34420.96   4066.31   33637.31   4046.63   59.600  3.5489 58.913  3.5735 0.6862679      5.036379  
1 1 1 0   -20 5  o 80.783  2.8409 63091.71   4425.10   73088.78   6259.34   53102.97   6256.73   86.921  3.7376 74.028  4.3963 12.89309       5.770318  
1 1 1 0   -20 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -20 7  o 53.348  2.4662 27539.97   2533.94   34223.80   3658.24   21375.53   3513.23   59.448  3.1982 46.887  3.9157 12.56126       5.055802  
1 1 1 0   -20 8  o 86.556  2.9524 72427.51   4927.93   90917.46   7007.44   54336.30   6931.47   96.962  3.7493 74.859  4.8202 22.10204       6.106668  
1 1 1 0   -20 9  o 147.710 4.1845 210847.30  11924.73  264914.00  16865.55  156799.09  16862.67  165.551 5.2820 127.244 6.8878 38.30714       8.679934  
1 1 1 0   -20 10 o 151.746 4.2796 222525.30  12528.90  289300.81  17714.81  155693.59  17722.26  173.010 5.3082 126.772 7.2693 46.23795       9.001098  
1 1 1 0   -20 11 o 81.931  2.8635 64897.48   4523.88   84872.45   6418.45   45178.32   6377.22   93.685  3.5540 68.228  4.8720 25.45757       6.030540  
1 1 1 0   -20 12 o 74.738  2.7458 54009.31   3956.41   70948.35   5620.55   37372.43   5570.20   85.650  3.4048 62.036  4.6840 23.61456       5.790733  
1 1 1 0   -20 13 o 51.868  2.4136 26033.45   2411.02   34461.04   3429.97   17802.18   3389.78   59.665  2.9862 42.736  4.1599 16.92968       5.120734  
1 1 1 0   -20 14 o 59.236  3.5343 34002.69   4024.79   34002.69   4024.79   0.0000     0.0000    59.236  3.5343 ?       ?      0.000000       3.534333  
1 1 1 0   -20 15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -20 16 o 82.219  2.8325 65351.64   4490.83   58440.00   6316.58   72416.00   6385.98   77.681  4.2265 86.515  3.8316 -8.834351      5.704779  
1 1 1 0   -20 17 o 61.812  2.5176 36954.31   2998.99   39949.20   4222.59   33906.01   4260.07   64.230  3.4164 59.138  3.7494 5.092308       5.072480  
1 1 1 0   -20 18 o 51.454  2.3865 25619.27   2364.94   28222.98   3329.07   22966.65   3360.20   53.968  3.2087 48.636  3.6030 5.331577       4.824668  
1 1 1 0   -20 19 o 65.093  2.5709 40977.52   3225.44   46331.39   4540.87   35525.47   4582.32   69.185  3.4091 60.527  3.9416 8.657616       5.211348  
1 1 1 0   -20 20 o 20.206  2.1173 3985.55    813.928   4658.45    1328.90   3581.59    1029.66   21.723  3.2690 19.044  2.8904 2.678860       4.363547  
1 1 1 0   -20 21 o 27.936  2.2079 7582.86    1181.48   9842.97    1616.95   4993.97    1730.57   31.817  2.6558 22.384  4.1564 9.433170       4.932399  
1 1 1 0   -20 22 o 46.066  2.1162 20534.46   1877.59   22074.88   2416.89   18189.70   2981.86   47.741  2.6316 43.253  3.6025 4.488346       4.461315  
1 1 1 0   -20 23 o 39.816  2.3901 15362.98   1829.32   16796.63   2596.18   13949.31   2578.02   41.580  3.2592 37.840  3.5700 3.739590       4.833948  
1 1 1 0   -20 24 o 37.019  2.3878 13287.53   1697.97   12651.01   2411.60   13913.29   2391.13   36.026  3.5108 37.815  3.3075 -1.789131      4.823410  
1 1 1 0   -20 25 o 23.715  2.4371 5487.87    1100.30   5674.25    1496.55   5268.60    1623.27   24.014  3.3153 23.059  3.7758 0.9554329      5.024685  
1 1 1 0   -20 26 o 60.020  2.3585 34839.18   2728.45   39247.95   4212.63   31653.24   3581.07   63.661  3.4392 57.162  3.2575 6.499638       4.737036  
1 1 1 0   -20 27 o 35.480  2.1124 12198.56   1440.83   13810.16   1858.42   9770.22    2281.24   37.731  2.5657 31.579  3.8180 6.151594       4.599994  
1 1 1 0   -20 28 o 45.336  2.4285 19903.51   2118.50   21597.88   2986.35   18187.04   3005.76   47.179  3.2984 43.247  3.6324 3.931934       4.906566  
1 1 1 0   -20 29 o 21.399  3.8769 4559.16    1543.23   0.0000     0.0000    4559.16    1543.23   ?       ?      21.399  3.8769 0.000000       3.876904  
1 1 1 0   -19 1  o 40.554  2.2990 15931.30   1793.17   15928.71   2534.50   15933.90   2537.35   40.484  3.2696 40.490  3.2728 -0.6374359E-02 4.626148  
1 1 1 0   -19 2  o 30.109  2.2163 8801.25    1279.70   9342.84    1819.29   8270.84    1800.41   30.952  3.0846 29.085  3.2615 1.867836       4.489081  
1 1 1 0   -19 3  o 48.999  2.3752 23237.41   2240.93   25836.01   3181.76   20679.61   3156.69   51.627  3.2071 46.140  3.5704 5.487244       4.799288  
1 1 1 0   -19 4  o 52.430  2.4062 26599.80   2429.90   28937.69   3434.39   24256.43   3438.40   54.646  3.2693 49.992  3.5853 4.653835       4.852043  
1 1 1 0   -19 5  o 62.190  2.5293 37407.82   3031.38   37323.81   4281.84   37492.24   4292.21   62.068  3.5875 62.208  3.5880 -0.1403275     5.073789  
1 1 1 0   -19 6  o 106.634 4.6949 110010.40  9644.56   0.0000     0.0000    110010.40  9644.56   ?       ?      106.634 4.6949 0.000000       4.694855  
1 1 1 0   -19 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -19 8  o 113.738 3.4605 125029.70  7592.28   151822.20  10743.75  98303.26   10730.48  125.312 4.4465 100.746 5.5365 24.56620       7.100991  
1 1 1 0   -19 9  o 42.685  2.3572 17647.47   1935.62   21363.59   2811.36   14298.28   2668.95   46.933  3.1194 38.307  3.6519 8.626251       4.802818  
1 1 1 0   -19 10 o 142.431 4.0611 196048.80  11159.35  225258.59  15780.23  166828.00  15783.18  152.642 5.3615 131.294 6.2426 21.34782       8.228958  
1 1 1 0   -19 11 o 11.902  3.0862 1419.05    715.267   1920.86    1090.65   1040.35    947.472   13.916  3.9018 10.890  3.7355 3.026108       5.401629  
1 1 1 0   -19 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -19 13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -19 14 o 34.133  2.2179 11297.26   1454.05   10972.32   2035.34   11635.96   2077.99   33.559  3.1784 34.571  3.1469 -1.011703      4.472703  
1 1 1 0   -19 15 o 6.9065  2.6657 293.853    503.694   244.893    749.408   334.195    680.263   7.8717  3.1830 7.8315  3.0764 0.4014492E-01  4.426691  
1 1 1 0   -19 16 o 111.570 3.4008 120308.60  7319.03   125120.30  10330.71  115459.50  10370.75  113.734 4.7136 109.238 4.9286 4.496368       6.819779  
1 1 1 0   -19 17 o 95.592  3.0875 88327.80   5692.38   90254.09   8030.80   86382.72   8069.82   96.583  4.3165 94.479  4.4352 2.103859       6.188922  
1 1 1 0   -19 18 o 163.904 4.5305 259603.41  14326.73  274120.69  20234.81  245010.59  20287.39  168.373 6.2337 159.154 6.6149 9.219345       9.089369  
1 1 1 0   -19 19 o 25.208  2.2954 6186.88    1105.23   5679.38    1572.35   6682.50    1553.86   24.001  3.4948 26.118  3.1437 -2.117458      4.700740  
1 1 1 0   -19 20 o 41.028  1.8903 16288.71   1493.75   17067.17   2567.40   15890.34   1836.60   41.920  3.1954 40.498  2.3585 1.422337       3.971546  
1 1 1 0   -19 21 o 45.832  2.0363 20323.46   1797.83   18233.56   2250.64   24008.29   2988.49   43.371  2.7005 49.765  3.1253 -6.394600      4.130399  
1 1 1 0   -19 22 o 31.859  2.4219 9857.65    1478.97   10141.29   2118.35   9587.91    2065.81   32.223  3.4582 31.319  3.4739 0.9035988      4.901704  
1 1 1 0   -19 23 o 50.577  2.4507 24758.67   2386.63   27763.61   3376.13   21757.03   3374.28   53.521  3.2822 47.322  3.7222 6.199120       4.962590  
1 1 1 0   -19 24 o 72.691  2.5986 51087.15   3642.03   53247.95   4933.95   48500.23   5398.57   74.179  3.4536 70.760  3.9664 3.418579       5.259297  
1 1 1 0   -19 25 o 40.835  2.3992 16157.12   1883.69   16993.73   2670.24   15328.37   2657.68   41.819  3.3340 39.688  3.5034 2.130215       4.836213  
1 1 1 0   -19 26 o 53.811  2.2286 28008.24   2310.95   30588.92   3007.13   24285.75   3611.62   56.215  2.7786 50.009  3.7673 6.206150       4.681123  
1 1 1 0   -19 27 o 13.290  3.3921 1771.02    873.422   2307.38    1283.41   1308.30    1192.06   15.235  4.2182 12.213  4.1899 3.021671       5.945471  
1 1 1 0   -19 28 o 22.816  2.5082 5087.38    1086.95   5992.19    1483.59   4038.91    1597.03   24.707  3.1832 20.073  4.2523 4.634708       5.311728  
1 1 1 0   -19 29 o 15.526  3.1849 2413.37    922.873   2656.47    1342.56   2195.59    1270.69   16.286  4.2310 14.895  4.2239 1.391174       5.978458  
1 1 1 0   -19 30 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -18 1  f 65.653  2.6144 41686.61   3308.12   51101.16   4681.17   32294.41   4675.61   72.670  3.3445 57.677  4.2270 14.99342       5.390137  
1 1 1 0   -18 2  o 199.980 5.3655 386443.41  20702.86  428234.91  29297.76  344762.91  29258.81  210.468 7.2188 188.785 8.0437 21.68333       10.80795  
1 1 1 0   -18 3  o 100.557 3.2061 97738.91   6218.21   104907.60  8800.43   90591.58   8787.34   104.140 4.3856 96.745  4.7175 7.395325       6.441130  
1 1 1 0   -18 4  o 114.757 3.4814 127278.70  7706.62   129981.60  10896.35  124573.30  10901.27  115.920 4.8783 113.473 4.9867 2.446312       6.976034  
1 1 1 0   -18 5  o 105.124 3.2824 106813.10  6655.58   114487.40  9405.79   99117.25   9419.05   108.795 4.4863 101.200 4.8334 7.595383       6.594610  
1 1 1 0   -18 6  o 89.298  2.9886 77085.36   5146.76   96483.95   7291.51   57823.32   7265.79   99.889  3.7867 77.229  4.8968 22.65959       6.190147  
1 1 1 0   -18 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -18 8  o 66.159  2.6024 42329.45   3318.53   54630.42   4722.67   30331.67   4664.11   75.146  3.2620 55.877  4.3566 19.26959       5.442509  
1 1 1 0   -18 9  o 61.902  2.5272 37061.76   3014.83   47311.78   4267.64   26850.25   4259.61   69.926  3.1685 52.562  4.2321 17.36421       5.286735  
1 1 1 0   -18 10 o 14.557  2.5728 2107.30    696.851   2107.30    696.851   0.0000     0.0000    14.557  2.5728 ?       ?      0.000000       2.572809  
1 1 1 0   -18 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -18 12 o 114.051 4.8898 125833.00  10745.08  0.0000     0.0000    125833.00  10745.08  ?       ?      114.051 4.8898 0.000000       4.889801  
1 1 1 0   -18 13 o 61.864  2.5133 37016.65   2996.45   38669.27   4232.86   35356.57   4242.40   63.187  3.4823 60.401  3.6541 2.785854       5.047611  
1 1 1 0   -18 14 o 95.873  3.0927 88846.85   5718.64   98155.99   8077.27   79490.94   8097.53   100.737 4.1609 90.613  4.6428 10.12405       6.234474  
1 1 1 0   -18 15 o 107.904 3.3264 112534.40  6923.34   115749.10  9778.07   109302.50  9804.15   109.388 4.6392 106.286 4.7888 3.102043       6.667398  
1 1 1 0   -18 16 o 151.628 4.2527 222177.20  12440.63  227915.09  17576.89  216417.41  17610.57  153.519 5.9398 149.584 6.1091 3.935181       8.520659  
1 1 1 0   -18 17 f 141.212 4.0283 192706.91  10974.37  206073.00  15503.22  179282.41  15537.03  145.983 5.5090 136.131 5.9241 9.851456       8.089718  
1 1 1 0   -18 18 o 72.282  2.6827 50518.89   3738.35   55232.45   5277.82   45773.02   5295.89   75.543  3.6283 68.733  4.0071 6.810028       5.405651  
1 1 1 0   -18 19 o 61.225  2.3009 36246.61   2715.72   39351.42   4225.11   34060.91   3544.99   63.745  3.4449 59.311  3.1058 4.434357       4.638227  
1 1 1 0   -18 20 o 91.306  2.9917 80586.06   5268.17   80818.56   7384.02   80345.04   7518.42   91.390  4.1949 91.117  4.2846 0.2728577      5.996297  
1 1 1 0   -18 21 o 17.439  2.5486 2998.66    832.974   3246.00    1201.21   2769.55    1156.09   18.018  3.5783 16.609  3.6992 1.408779       5.146631  
1 1 1 0   -18 22 o 5.0149  2.2545 -230.8805  456.464   -46.8415   679.650   -382.1096  616.096   6.7815  2.9059 5.6799  2.5799 1.101612       3.885940  
1 1 1 0   -18 23 o 75.173  2.6601 54635.04   3855.77   51365.80   5249.84   58463.97   5681.48   72.839  3.7447 77.719  3.7968 -4.879890      5.332768  
1 1 1 0   -18 24 o 56.164  2.5115 30520.21   2717.18   35346.34   3839.23   25676.73   3846.13   60.412  3.3033 51.419  3.9023 8.993214       5.112730  
1 1 1 0   -18 25 o 10.669  3.5696 1029.81    864.826   2027.58    1400.29   414.544    1099.60   14.543  4.5146 9.6611  3.8735 4.881723       5.948568  
1 1 1 0   -18 26 o 22.321  2.6582 4879.08    1123.36   4411.42    1621.90   5310.29    1557.41   21.008  4.1450 23.178  3.5958 -2.169676      5.487311  
1 1 1 0   -18 27 o 21.416  2.4724 4487.83    1003.82   5102.44    1459.04   3935.42    1383.23   22.733  3.4300 19.863  3.7432 2.869669       5.077060  
1 1 1 0   -18 28 o 8.1353  3.1948 361.476    733.461   1255.18    1099.41   -355.3281  984.606   11.870  4.0248 7.6131  3.3740 4.256969       5.251992  
1 1 1 0   -18 29 o 32.679  2.4214 10368.46   1517.28   10083.28   2147.01   10652.99   2144.51   32.123  3.5184 33.040  3.4099 -0.9169693     4.899661  
1 1 1 0   -18 30 o 53.775  2.8743 28002.79   2974.16   0.0000     0.0000    28002.79   2974.16   ?       ?      53.775  2.8743 0.000000       2.874316  
1 1 1 0   -17 1  o 69.890  2.6715 47234.45   3599.12   52259.73   5097.63   42239.43   5082.26   73.479  3.6033 66.018  4.0051 7.460960       5.387463  
1 1 1 0   -17 2  o 50.322  2.3848 24506.79   2310.96   26348.83   3277.63   22685.82   3258.83   52.135  3.2719 48.343  3.5146 3.791840       4.801840  
1 1 1 0   -17 3  o 208.531 5.5606 420192.19  22373.45  423256.09  31638.77  417127.59  31642.91  209.217 7.8445 207.692 7.9035 1.524567       11.13557  
1 1 1 0   -17 4  o 107.863 3.3367 112449.80  6942.17   114895.60  9812.14   109998.50  9823.30   108.981 4.6730 106.624 4.7827 2.357033       6.686640  
1 1 1 0   -17 5  o 68.737  2.6174 45689.05   3468.21   48865.00   4894.79   42487.05   4914.83   71.047  3.5790 66.220  3.8599 4.827080       5.263804  
1 1 1 0   -17 6  o 60.149  2.4833 34993.79   2878.36   34904.00   4053.89   35085.07   4087.54   60.020  3.5128 60.175  3.5329 -0.1548347     4.982072  
1 1 1 0   -17 7  o 77.063  3.8988 57491.72   5783.57   0.0000     0.0000    57491.72   5783.57   ?       ?      77.063  3.8988 0.000000       3.898807  
1 1 1 0   -17 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -17 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -17 10 o 58.304  3.4834 32941.88   3904.33   0.0000     0.0000    32941.88   3904.33   ?       ?      58.304  3.4834 0.000000       3.483379  
1 1 1 0   -17 11 o 112.996 3.4245 123403.00  7464.27   123873.00  10549.01  122931.70  10563.13  113.160 4.8383 112.727 4.8636 0.4326630      6.860309  
1 1 1 0   -17 12 o 160.639 4.4507 249364.70  13794.13  264012.41  19501.20  234697.09  19514.49  165.240 6.1217 155.767 6.5014 9.472504       8.929887  
1 1 1 0   -17 13 o 175.732 4.7903 298416.50  16241.97  302129.81  22961.75  294698.09  22977.47  176.759 6.7389 174.565 6.8290 2.194168       9.594147  
1 1 1 0   -17 14 o 173.013 4.7279 289256.41  15782.38  280878.19  22310.80  297647.91  22328.53  170.418 6.7927 175.446 6.6018 -5.028763      9.472289  
1 1 1 0   -17 15 o 194.373 5.2184 365077.31  19570.86  364490.00  27667.33  365665.31  27687.42  194.146 7.3927 194.459 7.3861 -0.3134613     10.45018  
1 1 1 0   -17 16 o 95.640  3.0909 88416.78   5701.44   92818.86   8058.28   84004.24   8067.85   97.950  4.2702 93.163  4.4975 4.786949       6.201779  
1 1 1 0   -17 17 o 82.659  2.8552 66054.22   4551.05   69191.57   6431.69   62908.14   6440.63   84.558  3.9495 80.608  4.1513 3.949722       5.729926  
1 1 1 0   -17 18 o 97.151  3.1279 91230.96   5860.80   102944.70  8270.09   79412.72   8306.89   103.169 4.1593 90.562  4.7665 12.60740       6.326064  
1 1 1 0   -17 19 o 141.396 4.2573 193225.59  11611.92  199590.70  17361.25  188073.41  15619.90  143.634 6.2740 139.440 5.8132 4.193893       8.553144  
1 1 1 0   -17 20 o 86.725  2.9340 72708.57   4906.89   80803.97   6925.75   64549.09   6953.11   91.393  3.9331 81.641  4.4266 9.752480       5.921512  
1 1 1 0   -17 21 o 51.381  2.3982 25547.28   2373.12   29227.00   3349.75   21839.55   3362.48   54.925  3.1715 47.414  3.7015 7.511364       4.874391  
1 1 1 0   -17 22 o 72.823  2.5528 51271.31   3584.59   52037.33   4820.28   50323.60   5361.55   73.331  3.4131 72.088  3.8654 1.243080       5.156564  
1 1 1 0   -17 23 o 30.115  2.0095 8796.34    1162.01   14118.14   2191.24   6714.24    1370.60   38.120  3.0007 26.226  2.7469 11.89369       4.068120  
1 1 1 0   -17 24 o 8.1956  3.2806 304.200    787.446   220.221    1379.46   344.792    959.056   10.230  4.2471 8.9813  3.6117 1.248181       5.575186  
1 1 1 0   -17 25 o 40.251  2.4039 15700.03   1860.08   16981.25   2639.57   14436.15   2621.63   41.806  3.2960 38.501  3.5664 3.305199       4.856256  
1 1 1 0   -17 26 o 13.998  3.4172 1968.09    915.612   750.478    1405.96   2864.78    1206.53   11.387  4.4374 16.891  3.7919 -5.504025      5.836871  
1 1 1 0   -17 27 o 50.577  2.4587 24758.80   2394.31   27095.46   3376.49   22395.47   3395.71   52.868  3.3239 48.018  3.6901 4.850128       4.966417  
1 1 1 0   -17 28 o 15.054  3.2425 2273.10    914.816   3250.69    1333.36   1403.64    1257.46   17.998  3.9452 12.607  4.3040 5.390508       5.838566  
1 1 1 0   -17 29 o 12.313  3.5449 1495.13    888.444   834.843    1331.50   2025.02    1192.81   11.361  4.3471 14.321  4.1026 -2.959848      5.977392  
1 1 1 0   -17 30 o 24.280  2.5970 5757.67    1198.87   6737.02    1708.66   4808.01    1682.56   26.187  3.4635 21.958  4.1191 4.228941       5.381759  
1 1 1 0   -16 1  o 67.291  2.6265 43789.48   3406.61   39679.74   4830.72   47855.11   4804.72   63.983  3.9284 70.309  3.5501 -6.325642      5.294814  
1 1 1 0   -16 2  o 192.062 5.1811 356451.31  19199.65  381318.31  27157.14  331601.69  27147.67  198.594 7.0923 185.158 7.6083 13.43665       10.40126  
1 1 1 0   -16 3  o 85.683  2.9152 70972.33   4816.82   73373.90   6808.81   68566.23   6815.22   87.076  4.0601 84.162  4.2064 2.914658       5.846266  
1 1 1 0   -16 4  o 89.983  2.9873 78270.65   5184.04   85262.16   7326.26   71259.73   7336.42   93.880  4.0504 85.791  4.4432 8.089539       6.012325  
1 1 1 0   -16 5  o 79.982  2.7978 61846.13   4314.80   66197.18   6094.31   57472.89   6109.82   82.710  3.8258 77.039  4.1217 5.670509       5.623560  
1 1 1 0   -16 6  o 83.026  2.8501 66641.34   4563.15   71529.02   6438.90   61709.79   6467.73   85.980  3.8878 79.831  4.2100 6.148590       5.730597  
1 1 1 0   -16 7  o 16.393  3.2208 2685.63    983.281   2685.63    983.281   0.0000     0.0000    16.393  3.2208 ?       ?      0.000000       3.220832  
1 1 1 0   -16 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -16 9  o 42.152  3.1919 17254.82   2578.98   17254.82   2578.98   0.0000     0.0000    42.152  3.1919 ?       ?      0.000000       3.191866  
1 1 1 0   -16 10 o 43.180  2.2747 18053.39   1890.17   17832.55   2679.94   18271.98   2666.31   42.850  3.2630 43.382  3.2051 -0.5320740     4.573882  
1 1 1 0   -16 11 o 67.677  2.5934 44290.83   3383.31   47224.05   4789.05   41368.20   4780.40   69.842  3.5624 65.343  3.8047 4.499229       5.212110  
1 1 1 0   -16 12 o 106.033 3.3309 108669.20  6812.25   99990.30   9792.03   116809.40  9483.34   101.637 5.0041 109.895 4.4778 -8.257896      6.715033  
1 1 1 0   -16 13 o 79.341  2.7875 60859.15   4264.51   55663.43   6028.92   66061.78   6032.93   75.812  4.1335 82.626  3.7909 -6.813911      5.608593  
1 1 1 0   -16 14 o 90.483  2.9887 79142.76   5215.40   71513.02   7372.37   86786.27   7379.01   85.943  4.4571 94.718  4.0433 -8.774727      6.017837  
1 1 1 0   -16 15 o 125.892 3.6956 153168.59  8975.24   148522.30  12687.58  157822.70  12698.24  123.907 5.3145 127.741 5.1579 -3.833939      7.405970  
1 1 1 0   -16 16 o 10.398  3.0049 1065.12    637.251   2044.13    926.231   185.199    878.112   14.264  3.4089 8.2692  3.4066 5.995078       4.819290  
1 1 1 0   -16 17 o 35.434  1.9331 12159.64   1317.78   16622.41   2306.35   9996.57    1605.68   41.389  2.9039 32.069  2.6153 9.319553       3.908015  
1 1 1 0   -16 18 o 105.248 3.3279 107068.80  6755.65   103586.70  9702.78   110345.10  9411.72   103.460 4.8698 106.802 4.5737 -3.342064      6.680875  
1 1 1 0   -16 19 f 140.899 4.0238 191852.70  10937.68  202837.20  15456.03  180833.41  15480.44  144.829 5.5362 136.722 5.8767 8.107376       8.073695  
1 1 1 0   -16 20 o 139.958 4.0033 189300.09  10809.47  193926.59  15269.36  184652.41  15304.51  141.605 5.5946 138.166 5.7483 3.439224       8.021335  
1 1 1 0   -16 21 o 88.247  2.9188 75279.26   4967.55   81340.58   6920.30   68836.02   7134.98   91.698  3.9169 84.318  4.3969 7.379974       5.888524  
1 1 1 0   -16 22 o 68.554  2.6313 45446.63   3477.12   47513.59   4902.58   43354.50   4932.35   70.053  3.6363 66.897  3.8339 3.155914       5.284080  
1 1 1 0   -16 23 o 89.218  2.9461 76944.22   5069.18   77797.90   7066.44   76039.16   7275.95   89.667  4.0915 88.637  4.2630 1.029533       5.908801  
1 1 1 0   -16 24 o 29.342  2.4661 8372.01    1384.48   7886.65    1988.48   8828.67    1928.79   28.336  3.7238 30.048  3.3825 -1.711996      5.030724  
1 1 1 0   -16 25 o 69.929  2.5369 47280.32   3420.34   50894.63   5135.45   44398.87   4585.33   72.507  3.6795 67.717  3.5183 4.789131       5.090913  
1 1 1 0   -16 26 o 38.351  2.4023 14258.00   1770.30   13924.15   2513.45   14586.65   2493.82   37.814  3.4808 38.720  3.3685 -0.9065132     4.843857  
1 1 1 0   -16 27 o 38.428  2.4010 14314.56   1772.92   14951.74   2510.53   13680.66   2504.05   39.207  3.3476 37.477  3.5002 1.730206       4.843381  
1 1 1 0   -16 28 o 16.830  3.0876 2821.80    966.593   3761.27    1401.84   1970.32    1334.58   19.393  3.8787 14.304  4.4018 5.088299       5.866845  
1 1 1 0   -16 29 o 22.378  2.2875 4886.07    974.692   6193.11    1445.14   3795.33    1320.16   25.143  3.0378 19.511  3.6373 5.631084       4.739008  
1 1 1 0   -16 30 o 29.222  2.4678 8304.39    1379.68   8405.79    1952.94   8203.35    1949.38   29.294  3.5227 28.929  3.5646 0.3651161      5.011597  
1 1 1 0   -16 31 o 44.614  3.5120 19338.59   3001.48   0.0000     0.0000    19338.59   3001.48   ?       ?      44.614  3.5120 0.000000       3.511950  
1 1 1 0   -15 1  o 80.158  2.8336 62121.39   4379.57   55743.25   6201.59   68466.97   6185.74   75.861  4.2501 84.119  3.8177 -8.258438      5.712972  
1 1 1 0   -15 2  o 222.344 5.8812 477696.69  25231.18  473770.19  35677.87  481625.09  35686.68  221.347 8.3613 223.180 8.2943 -1.832474      11.77739  
1 1 1 0   -15 3  o 124.890 3.6820 150742.20  8871.00   155248.00  12540.64  146229.50  12550.35  126.694 5.1361 122.946 5.2982 3.748047       7.379097  
1 1 1 0   -15 4  o 124.926 3.6769 150828.80  8861.09   154974.80  12523.12  146671.59  12539.85  126.583 5.1335 123.133 5.2857 3.449860       7.368246  
1 1 1 0   -15 5  o 91.499  4.2504 81014.99   7490.06   81014.99   7490.06   0.0000     0.0000    91.499  4.2504 ?       ?      0.000000       4.250396  
1 1 1 0   -15 6  o 105.255 4.6336 107183.00  9395.64   0.0000     0.0000    107183.00  9395.64   ?       ?      105.255 4.6336 0.000000       4.633609  
1 1 1 0   -15 7  o 71.975  2.6526 50090.28   3680.83   55678.89   5209.80   44520.19   5201.16   75.852  3.5665 67.784  3.9909 8.067795       5.352302  
1 1 1 0   -15 8  o 204.375 7.7170 403899.50  30403.56  0.0000     0.0000    403899.50  30403.56  ?       ?      204.375 7.7170 0.000000       7.716993  
1 1 1 0   -15 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -15 10 o 35.350  1.7880 12097.45   1216.70   14753.27   2204.26   10933.72   1459.11   38.977  2.9503 33.574  2.2636 5.402870       3.718646  
1 1 1 0   -15 11 o 77.459  2.6323 58001.85   3931.94   58768.80   5345.47   57097.69   5804.00   77.933  3.5611 76.797  3.9264 1.136169       5.300795  
1 1 1 0   -15 12 o 158.449 4.4008 242614.20  13453.34  237036.00  19024.87  248193.59  19026.93  156.551 6.3056 160.204 6.1613 -3.653595      8.816041  
1 1 1 0   -15 13 o 25.653  2.2299 6402.47    1093.74   4688.67    1547.24   8114.21    1546.32   21.715  3.8294 28.852  2.8108 -7.136467      4.750232  
1 1 1 0   -15 14 o 59.591  2.4780 34349.13   2845.58   28000.86   4021.14   40717.12   4027.38   53.708  3.9035 64.856  3.2256 -11.14795      5.063739  
1 1 1 0   -15 15 o 61.222  2.5047 36252.42   2955.12   29588.70   4175.07   42942.35   4183.28   55.215  3.9413 66.607  3.2620 -11.39215      5.116122  
1 1 1 0   -15 16 o 99.671  3.1826 96024.00   6118.21   101187.70  8601.47   90736.02   8704.36   102.275 4.3649 96.825  4.6688 5.450264       6.391386  
1 1 1 0   -15 17 o 112.765 3.5186 122904.30  7653.05   126357.90  11100.43  119775.50  10565.47  114.282 5.0420 111.265 4.9292 3.017387       7.051171  
1 1 1 0   -15 18 o 53.037  2.4153 27217.88   2467.42   25335.63   3489.78   29099.43   3489.14   51.099  3.5586 54.796  3.3126 -3.696808      4.861772  
1 1 1 0   -15 19 o 167.339 4.6077 270597.59  14876.47  278291.69  21025.50  262884.41  21051.54  169.644 6.4293 164.866 6.6253 4.777618       9.232069  
1 1 1 0   -15 20 o 23.386  2.1170 5324.18    945.753   5003.30    1222.72   5802.06    1492.15   22.582  2.8684 24.295  3.2626 -1.713526      4.344251  
1 1 1 0   -15 21 o 98.868  3.1603 94482.56   6026.30   95918.48   8506.23   93035.62   8538.80   99.568  4.4348 98.054  4.5214 1.514664       6.333322  
1 1 1 0   -15 22 o 23.934  2.0070 5570.03    919.125   5720.18    1163.96   5321.31    1498.04   24.208  2.5269 23.224  3.4444 0.9840488      4.271888  
1 1 1 0   -15 23 o 73.307  2.7081 51962.28   3827.30   53653.57   5392.98   50246.11   5432.48   74.447  3.7633 72.029  3.9201 2.417389       5.434101  
1 1 1 0   -15 24 o 22.869  2.1211 5093.32    926.102   8209.61    1792.43   3958.47    1081.67   28.976  3.2597 20.043  2.8768 8.932409       4.347571  
1 1 1 0   -15 25 o 90.363  3.0003 78933.86   5228.50   77497.87   7320.24   80429.40   7470.49   89.486  4.2480 91.166  4.2548 -1.680214      6.012399  
1 1 1 0   -15 26 o 18.282  2.9255 3308.39    998.079   2236.66    1461.33   4245.44    1366.44   15.182  4.5932 20.677  3.5498 -5.494062      5.805065  
1 1 1 0   -15 27 o 57.360  2.5173 31831.54   2781.73   29957.08   3911.94   33748.82   3956.36   55.579  3.6651 59.016  3.4869 -3.437801      5.058760  
1 1 1 0   -15 28 o 13.174  3.4581 1736.89    890.778   1249.25    1325.42   2138.58    1202.96   12.347  4.4048 14.676  4.0916 -2.328967      6.011901  
1 1 1 0   -15 29 o 35.519  2.4090 12238.22   1642.68   12858.22   2314.41   11608.82   2331.87   36.339  3.3351 34.491  3.5515 1.847816       4.871991  
1 1 1 0   -15 30 o 35.586  2.4021 12283.76   1641.12   10644.51   2308.01   13960.13   2333.99   32.997  3.6847 37.886  3.2205 -4.889397      4.893729  
1 1 1 0   -15 31 o 35.881  2.4344 12488.97   1676.89   13580.94   2342.95   11342.15   2401.08   37.359  3.2807 34.071  3.7089 3.287739       4.951653  
1 1 1 0   -14 1  f 26.335  2.1711 6742.13    1094.40   5864.16    1543.21   7630.42    1552.25   24.414  3.3623 27.959  2.9177 -3.545012      4.451717  
1 1 1 0   -14 2  o 82.239  2.8487 65384.86   4517.50   68484.57   6384.49   62276.95   6392.94   84.124  3.9408 80.202  4.1415 3.922050       5.716817  
1 1 1 0   -14 3  o 140.006 5.6653 189584.30  15286.18  189584.30  15286.18  0.0000     0.0000    140.006 5.6653 ?       ?      0.000000       5.665277  
1 1 1 0   -14 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -14 5  o 96.892  4.3982 90837.52   8208.40   0.0000     0.0000    90837.52   8208.40   ?       ?      96.892  4.3982 0.000000       4.398221  
1 1 1 0   -14 6  o 54.989  2.3880 29253.30   2529.88   32254.76   3578.63   26254.67   3576.94   57.706  3.2240 52.021  3.5823 5.685226       4.819478  
1 1 1 0   -14 7  o 137.624 3.9410 183038.00  10463.53  175736.70  14801.15  190332.30  14794.19  134.786 5.6991 140.290 5.4710 -5.504303      7.900088  
1 1 1 0   -14 8  o 118.310 3.5319 135279.00  8060.76   123125.20  11403.18  147417.80  11396.09  112.799 5.2491 123.466 4.7885 -10.66777      7.105143  
1 1 1 0   -14 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -14 10 o 135.623 5.5259 177903.50  14442.82  177903.50  14442.82  0.0000     0.0000    135.623 5.5259 ?       ?      0.000000       5.525870  
1 1 1 0   -14 11 o 34.155  2.2119 11311.70   1451.15   10706.50   2054.68   11914.04   2049.81   33.139  3.2523 34.992  3.0642 -1.852936      4.468432  
1 1 1 0   -14 12 o 112.940 3.4254 123279.60  7462.54   108189.70  10552.09  138378.30  10555.16  105.724 5.1840 119.623 4.5774 -13.89996      6.915666  
1 1 1 0   -14 13 f 135.278 3.8943 176853.00  10163.29  164593.20  14370.67  189120.91  14375.45  130.434 5.7189 139.847 5.3325 -9.413956      7.819345  
1 1 1 0   -14 14 o 136.742 3.9263 180701.80  10357.84  165279.50  14644.09  196141.41  14652.30  130.701 5.8162 142.423 5.3366 -11.72165      7.893538  
1 1 1 0   -14 15 o 98.887  3.1642 94520.16   6034.92   89128.22   8495.39   100013.00  8574.48   95.964  4.5974 101.678 4.3769 -5.713478      6.347702  
1 1 1 0   -14 16 f 126.343 3.8099 154275.91  9285.31   129467.40  13667.48  175541.20  12653.84  115.629 6.1426 134.743 4.8708 -19.11353      7.839403  
1 1 1 0   -14 17 o 57.268  2.4593 31726.60   2713.55   32745.38   3834.34   30704.41   3840.73   58.133  3.4306 56.278  3.5520 1.854839       4.938195  
1 1 1 0   -14 18 f 94.766  3.0772 86809.19   5624.23   86520.45   7945.31   87099.16   7962.45   94.558  4.3627 94.875  4.3574 -0.3166199     6.166054  
1 1 1 0   -14 19 o 168.737 4.9172 275161.00  16006.35  260950.59  24345.97  285979.59  21242.81  164.211 7.6985 171.975 6.4073 -7.764328      10.01600  
1 1 1 0   -14 20 o 97.638  3.1351 92147.01   5903.83   90185.85   8336.83   94119.93   8361.77   96.539  4.4839 98.630  4.4010 -2.091309      6.282885  
1 1 1 0   -14 21 o 108.293 3.4743 113357.40  7256.58   114676.00  10268.05  112041.80  10256.67  108.867 4.8964 107.605 4.9489 1.262611       6.961759  
1 1 1 0   -14 22 o 39.510  2.3061 15125.01   1751.97   14073.10   2478.90   16174.81   2476.42   38.024  3.4120 40.805  3.1673 -2.781567      4.655516  
1 1 1 0   -14 23 o 155.375 4.3498 233292.70  13039.31  246985.30  18408.56  219505.09  18472.35  159.820 5.9748 150.638 6.3641 9.182220       8.729257  
1 1 1 0   -14 24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -14 25 f 63.866  2.6064 39450.77   3207.90   42488.34   4522.19   36374.01   4551.26   66.239  3.5481 61.254  3.8672 4.985222       5.248221  
1 1 1 0   -14 26 o 43.253  2.4082 18120.49   2003.62   17593.19   2831.81   18649.09   2835.28   42.543  3.4770 43.817  3.3766 -1.274185      4.846793  
1 1 1 0   -14 27 o 19.154  2.8670 3620.95    1027.93   4044.42    1483.05   3229.42    1426.04   20.116  3.9585 17.929  4.1937 2.187449       5.766877  
1 1 1 0   -14 28 o 41.147  1.8301 16380.94   1450.60   13945.95   2079.58   18688.53   2024.45   37.896  2.8627 43.928  2.3954 -6.032581      3.732724  
1 1 1 0   -14 29 o 48.390  2.1001 22653.53   1957.92   21116.50   3158.34   23612.90   2495.23   46.630  3.5335 49.381  2.6259 -2.750946      4.402409  
1 1 1 0   -14 30 o 33.354  2.4326 10799.39   1556.13   12845.40   2192.23   8721.45    2209.27   36.336  3.1553 29.795  3.9356 6.541182       5.044278  
1 1 1 0   -14 31 f 46.826  2.4425 21230.56   2201.12   19736.05   3067.92   22815.98   3159.83   45.070  3.5535 48.491  3.3957 -3.420898      4.915091  
1 1 1 0   -13 1  o 36.520  2.2121 12925.65   1552.84   15417.75   2193.94   10423.92   2198.17   39.855  2.8696 32.665  3.5412 7.190773       4.557915  
1 1 1 0   -13 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -13 3  o 55.464  3.4213 29817.19   3646.82   0.0000     0.0000    29817.19   3646.82   ?       ?      55.464  3.4213 0.000000       3.421331  
1 1 1 0   -13 4  o 180.946 4.9080 316386.81  17134.86  305329.59  24227.02  327453.69  24237.68  177.681 7.0745 184.025 6.8319 -6.343826      9.834823  
1 1 1 0   -13 5  o 185.600 5.0142 332867.81  17955.99  343117.09  25397.13  322624.09  25390.08  188.375 6.9934 182.646 7.2124 5.728546       10.04619  
1 1 1 0   -13 6  o 68.524  2.5950 45405.94   3427.87   38179.67   4851.81   52608.02   4843.69   62.752  4.0248 73.733  3.4108 -10.98141      5.275698  
1 1 1 0   -13 7  o 59.220  2.4533 33922.40   2799.71   24887.90   3962.33   42930.13   3956.46   50.604  4.0893 66.606  3.0842 -16.00289      5.122001  
1 1 1 0   -13 8  o 118.134 3.5293 134876.80  8042.74   123659.70  11377.48  146080.80  11370.84  113.045 5.2257 122.904 4.7999 -9.859100      7.095544  
1 1 1 0   -13 9  o 181.601 4.9237 318680.19  17251.98  341696.41  24402.72  295681.81  24393.26  187.993 6.7324 174.840 7.2400 13.15331       9.886502  
1 1 1 0   -13 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -13 11 o 208.354 5.5430 419480.59  22284.08  416179.81  31513.32  422781.81  31515.56  207.457 7.8800 209.100 7.8182 -1.643707      11.10039  
1 1 1 0   -13 12 o 85.026  2.8889 69887.46   4736.74   70584.93   6697.38   69189.42   6700.14   85.401  4.0725 84.549  4.1158 0.8524551      5.790115  
1 1 1 0   -13 13 o 285.239 7.3661 786152.31  40542.91  764144.69  57332.15  808166.31  57340.52  281.113 10.579 289.118 10.286 -8.005676      14.75560  
1 1 1 0   -13 14 o 194.808 5.6124 366754.09  21092.89  372149.09  27732.66  359350.19  32488.33  196.180 7.3328 192.713 8.7523 3.467010       11.41809  
1 1 1 0   -13 15 o 90.668  2.9705 79464.85   5194.35   68979.88   7267.42   90415.41   7427.02   84.402  4.4746 96.684  3.9863 -12.28172      5.992676  
1 1 1 0   -13 16 o 83.563  2.8684 67505.10   4622.11   61096.25   6531.38   73934.65   6541.92   79.429  4.2736 87.417  3.8848 -7.987862      5.775422  
1 1 1 0   -13 17 o 50.860  2.3797 25032.42   2330.89   21674.48   3291.71   28409.46   3301.06   47.238  3.6362 54.149  3.1706 -6.910740      4.824410  
1 1 1 0   -13 18 o 37.552  2.2770 13666.83   1643.56   11980.06   2321.50   15361.92   2327.21   35.051  3.4752 39.769  3.0535 -4.717758      4.626113  
1 1 1 0   -13 19 o 44.514  2.3308 19185.51   1996.69   15599.02   2816.06   22811.37   2831.48   40.024  3.6846 48.509  3.0377 -8.485809      4.775367  
1 1 1 0   -13 20 o 84.553  2.8226 69109.50   4602.54   68922.21   6667.02   69280.02   6361.66   84.385  4.1034 84.614  3.9036 -0.2287292     5.663560  
1 1 1 0   -13 21 o 113.538 3.4515 124589.70  7559.06   125714.20  10672.51  123457.60  10707.84  113.998 4.8589 112.966 4.9200 1.032310       6.914864  
1 1 1 0   -13 22 o 116.084 3.5030 130237.60  7844.09   125978.90  11070.07  134532.09  11116.52  114.111 5.0358 117.934 4.8915 -3.823517      7.020383  
1 1 1 0   -13 23 o 48.933  1.8233 23152.95   1719.96   25923.92   2458.86   20498.16   2406.76   51.756  2.4672 45.994  2.7218 5.761913       3.673547  
1 1 1 0   -13 24 o 93.623  3.0655 84727.77   5535.04   84865.82   7794.64   84587.35   7861.24   93.649  4.3215 93.493  4.3660 0.1561737      6.143058  
1 1 1 0   -13 25 o 72.142  2.7158 50325.66   3776.95   55101.32   5337.14   45534.68   5345.70   75.451  3.6738 68.551  4.0561 6.900558       5.472562  
1 1 1 0   -13 26 o 68.378  2.6579 45215.44   3503.16   41759.10   4925.11   48754.72   4983.85   65.646  3.9025 70.964  3.6489 -5.317299      5.342641  
1 1 1 0   -13 27 o 17.221  3.0177 2948.01    967.079   4213.02    1390.11   1761.56    1346.25   20.584  3.6295 13.740  4.4467 6.844820       5.739914  
1 1 1 0   -13 28 o 42.971  2.1384 17874.52   1768.99   15309.92   2237.07   22154.33   2889.91   39.710  2.9379 47.796  3.1484 -8.085621      4.306234  
1 1 1 0   -13 29 o 57.640  2.2908 32131.87   2544.91   34535.38   3970.36   30455.75   3315.59   59.704  3.4583 56.077  3.0733 3.627365       4.626554  
1 1 1 0   -13 30 o 50.752  2.1287 24915.69   2081.78   22994.03   3329.87   26148.71   2667.32   48.668  3.5676 51.970  2.6665 -3.302151      4.454038  
1 1 1 0   -13 31 o 42.632  2.4276 17606.89   1990.41   18313.93   2772.30   16854.68   2859.47   43.423  3.3314 41.625  3.5923 1.798168       4.899248  
1 1 1 0   -12 1  o 163.707 6.4175 259181.09  20249.72  0.0000     0.0000    259181.09  20249.72  ?       ?      163.707 6.4175 0.000000       6.417460  
1 1 1 0   -12 2  o 95.017  3.0739 87269.04   5633.16   89683.79   7960.35   84846.81   7972.65   96.278  4.2921 93.634  4.4215 2.643623       6.162103  
1 1 1 0   -12 3  o 130.453 3.7876 164465.59  9532.04   155457.70  13474.94  173487.91  13485.75  126.764 5.5175 133.938 5.2237 -7.174446      7.597990  
1 1 1 0   -12 4  f 50.717  2.3338 24890.26   2279.69   27087.26   3230.12   22709.91   3217.85   52.869  3.1783 48.372  3.4676 4.496693       4.703853  
1 1 1 0   -12 5  o 105.808 3.2775 108206.00  6689.13   107044.70  9467.03   109363.80  9452.71   105.185 4.6721 106.323 4.6146 -1.138039      6.566829  
1 1 1 0   -12 6  o 115.362 3.4720 128622.10  7726.30   124169.00  10932.61  133065.50  10920.68  113.288 5.0094 117.291 4.8315 -4.003372      6.959746  
1 1 1 0   -12 7  o 133.431 3.9901 172069.50  10270.21  152223.09  15230.46  188619.09  13907.99  125.398 6.3094 139.668 5.1652 -14.26952      8.154022  
1 1 1 0   -12 8  f 146.403 4.1331 207131.70  11673.97  202404.41  16515.65  211851.91  16503.34  144.659 5.9243 148.008 5.7849 -3.348618      8.280254  
1 1 1 0   -12 9  o 291.050 10.628 819056.19  59638.23  0.0000     0.0000    819056.19  59638.23  ?       ?      291.050 10.628 0.000000       10.62814  
1 1 1 0   -12 10 o 67.042  3.6636 43529.90   4725.28   0.0000     0.0000    43529.90   4725.28   ?       ?      67.042  3.6636 0.000000       3.663576  
1 1 1 0   -12 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -12 12 o 236.262 6.1985 539370.69  28257.53  557427.12  39961.31  521312.81  39963.06  240.112 8.6318 232.182 8.9292 7.929977       12.41929  
1 1 1 0   -12 13 f 87.913  2.9439 74712.20   4991.09   74762.98   7052.60   74661.26   7064.34   87.893  4.1668 87.833  4.1767 0.6040955E-01  5.899727  
1 1 1 0   -12 14 f 85.009  4.1038 69941.67   6717.31   0.0000     0.0000    69941.67   6717.31   ?       ?      85.009  4.1038 0.000000       4.103814  
1 1 1 0   -12 15 o 130.607 3.9324 164865.20  9907.46   178767.20  13445.24  148348.30  14655.36  135.967 5.1296 123.796 6.1493 12.17164       8.007874  
1 1 1 0   -12 16 o 116.910 3.5120 132098.09  7920.34   119637.70  11193.37  144592.70  11208.74  111.187 5.2275 122.277 4.7557 -11.08989      7.067041  
1 1 1 0   -12 17 o 112.253 3.4983 121790.90  7574.41   121319.00  10465.16  122310.10  10976.81  111.984 4.8505 112.432 5.0684 -0.4477310     7.015466  
1 1 1 0   -12 18 o 83.991  2.8803 68199.25   4665.12   62076.71   6588.08   74356.87   6606.92   80.066  4.2762 87.665  3.9123 -7.599884      5.795908  
1 1 1 0   -12 19 o 34.453  2.2750 11511.60   1505.23   12483.24   2123.69   10530.71   2133.78   35.821  3.1004 32.847  3.4135 2.974388       4.611292  
1 1 1 0   -12 20 o 33.183  1.8232 10664.40   1163.86   11148.05   1419.12   9670.73    2034.10   33.908  2.1787 31.463  3.4017 2.444771       4.039526  
1 1 1 0   -12 21 o 118.660 3.5544 136082.20  8135.94   130010.20  11486.00  142196.59  11526.01  115.921 5.1435 121.251 4.9325 -5.330223      7.126412  
1 1 1 0   -12 22 o 106.591 3.3122 109815.10  6809.85   105283.90  9606.39   114392.30  9654.94   104.310 4.7815 108.745 4.6078 -4.435081      6.640376  
1 1 1 0   -12 23 o 36.158  1.6197 12649.91   1128.17   13707.74   1627.98   11672.57   1564.82   37.610  2.2517 34.689  2.3497 2.921432       3.254424  
1 1 1 0   -12 24 o 51.538  2.4050 25704.19   2387.10   24370.24   3355.40   27071.20   3396.72   50.116  3.4886 52.843  3.3456 -2.726257      4.833612  
1 1 1 0   -12 25 o 38.532  2.2966 14387.58   1701.26   11604.47   2384.50   17273.06   2427.97   34.476  3.6361 42.188  2.9996 -7.712585      4.713729  
1 1 1 0   -12 26 o 67.245  2.6425 43731.07   3424.98   39921.79   4812.87   47639.36   4875.02   64.181  3.9015 70.147  3.6108 -5.966240      5.315933  
1 1 1 0   -12 27 o 28.760  2.4620 8045.26    1354.28   7594.52    1919.19   8492.31    1911.32   27.805  3.6631 29.458  3.4234 -1.652880      5.013791  
1 1 1 0   -12 28 o 61.634  2.3767 36736.05   2823.61   35858.88   3696.46   37964.91   4375.18   60.858  3.1559 62.598  3.6348 -1.740330      4.813676  
1 1 1 0   -12 29 o 48.656  2.1439 22904.32   2009.60   24473.02   2563.35   20402.56   3237.14   50.274  2.6495 45.818  3.6896 4.455490       4.542377  
1 1 1 0   -12 30 o 51.208  2.4807 25380.39   2445.99   27578.87   3412.44   23057.29   3507.82   53.339  3.3294 48.721  3.7571 4.617821       5.020039  
1 1 1 0   -12 31 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -11 1  o 320.767 11.649 994836.38  72040.99  994836.38  72040.99  0.0000     0.0000    320.767 11.649 ?       ?      0.000000       11.64882  
1 1 1 0   -11 2  o 180.048 4.8891 313252.69  16984.09  310297.91  24011.26  316211.31  24027.02  179.128 6.9542 180.831 6.8927 -1.703690      9.791383  
1 1 1 0   -11 3  o 281.445 7.2742 765381.31  39504.15  769226.62  55872.13  761537.38  55862.49  282.059 10.274 280.642 10.325 1.416962       14.56577  
1 1 1 0   -11 4  o 145.034 4.1050 203277.20  11486.32  191849.20  16252.81  214680.80  16235.42  140.828 5.9897 148.999 5.6525 -8.171783      8.235692  
1 1 1 0   -11 5  o 381.291 13.729 1405643.00 100931.20 1405643.00 100931.20 0.0000     0.0000    381.291 13.729 ?       ?      0.000000       13.72932  
1 1 1 0   -11 6  o 210.633 5.5961 428705.41  22743.46  406382.31  32172.47  451005.31  32155.76  204.986 8.1432 215.980 7.7217 -10.99358      11.22215  
1 1 1 0   -11 7  o 230.053 8.5702 511749.69  38009.35  511749.69  38009.35  0.0000     0.0000    230.053 8.5702 ?       ?      0.000000       8.570237  
1 1 1 0   -11 8  o 73.691  3.7998 52574.80   5389.30   0.0000     0.0000    52574.80   5389.30   ?       ?      73.691  3.7998 0.000000       3.799790  
1 1 1 0   -11 9  o 132.884 3.8394 170649.80  9842.58   159481.91  13919.08  181819.09  13919.95  128.392 5.6273 137.120 5.2664 -8.727356      7.707233  
1 1 1 0   -11 10 o 488.940 12.333 2309872.00 116361.00 2565073.00 164559.00 2054669.00 164559.41 515.140 16.563 460.915 18.525 54.22577       24.84952  
1 1 1 0   -11 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -11 12 f 187.800 7.1774 341054.91  25983.13  341054.91  25983.13  0.0000     0.0000    187.800 7.1774 ?       ?      0.000000       7.177389  
1 1 1 0   -11 13 o 167.928 4.8593 272528.59  15742.26  242719.50  23933.13  295260.31  20899.75  158.350 7.8507 174.755 6.2026 -16.40437      10.00524  
1 1 1 0   -11 14 o 89.820  2.9454 77985.55   5102.15   85314.82   7310.98   71026.91   7123.72   93.910  4.0407 85.656  4.3204 8.253357       5.915455  
1 1 1 0   -11 15 o 36.352  2.2501 12809.31   1571.94   10251.79   2220.95   15376.55   2225.16   32.383  3.6128 39.799  2.9153 -7.415783      4.642380  
1 1 1 0   -11 16 o 193.803 5.5732 362979.00  20837.36  373975.09  27407.48  347916.41  32077.42  196.666 7.2285 189.615 8.7837 7.050827       11.37567  
1 1 1 0   -11 17 o 138.652 3.9728 185783.30  10626.95  177622.20  15018.28  193967.20  15039.30  135.506 5.7520 141.624 5.5092 -6.117920      7.964770  
1 1 1 0   -11 18 o 115.041 3.4775 127908.70  7717.13   123457.90  10901.79  132379.09  10925.60  112.962 5.0098 116.987 4.8464 -4.024841      6.970316  
1 1 1 0   -11 19 o 113.995 3.6411 125608.10  8005.63   129781.60  11321.49  121434.30  11321.87  115.822 5.0739 112.020 5.2481 3.802002       7.299772  
1 1 1 0   -11 20 f 139.635 3.9981 188427.41  10770.44  187535.70  15212.86  189323.41  15250.63  139.246 5.6690 139.910 5.6560 -0.6637573     8.007973  
1 1 1 0   -11 21 o 56.676  2.4683 31076.06   2695.14   29111.46   3799.46   33065.78   3823.67   54.789  3.6110 58.419  3.4039 -3.630230      4.962489  
1 1 1 0   -11 22 o 39.222  1.9729 14892.45   1489.61   13363.79   1845.58   17749.52   2523.14   37.112  2.5914 42.763  3.0757 -5.651955      4.021868  
1 1 1 0   -11 23 o 102.169 3.2900 100898.50  6482.98   105952.80  9172.00   95852.34   9164.64   104.652 4.5491 99.518  4.7825 5.133957       6.600535  
1 1 1 0   -11 24 o 102.877 3.2699 102298.80  6488.29   106370.80  9065.87   98023.12   9289.89   104.861 4.4872 100.640 4.7936 4.220650       6.566037  
1 1 1 0   -11 25 o 41.882  2.3169 16989.17   1866.66   15200.66   2613.04   18853.01   2667.51   39.525  3.4581 44.074  3.1548 -4.548489      4.680945  
1 1 1 0   -11 26 o 218.718 5.8156 462250.09  24542.63  495916.09  34647.13  428344.50  34770.25  226.484 7.9336 210.444 8.5734 16.04018       11.68096  
1 1 1 0   -11 27 o 40.936  2.3953 16236.93   1885.36   15390.53   2651.21   17102.88   2681.66   39.771  3.4871 41.953  3.3373 -2.182415      4.826764  
1 1 1 0   -11 28 o 102.432 3.2437 101415.90  6408.53   96682.11   8996.78   106291.60  9130.77   99.954  4.6737 104.821 4.5212 -4.866753      6.502684  
1 1 1 0   -11 29 o 16.359  2.6738 2651.63    815.598   1271.74    1298.14   3551.56    1048.34   12.343  4.3637 18.952  2.9611 -6.609079      5.273494  
1 1 1 0   -11 30 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -11 31 o 26.628  1.8707 6880.51    955.874   6339.26    1152.58   8072.93    1710.74   25.513  2.3662 28.744  3.1324 -3.231472      3.925684  
1 1 1 0   -10 1  o 138.719 3.9702 185962.59  10625.01  191717.41  15014.99  180190.91  15037.10  140.798 5.5328 136.485 5.7176 4.312515       7.956291  
1 1 1 0   -10 2  o 263.382 6.8419 670294.88  34771.79  681331.88  49176.82  659260.00  49172.64  265.458 9.6084 261.111 9.7687 4.346832       13.70215  
1 1 1 0   -10 3  o 199.979 5.3455 386437.69  20625.78  416527.81  29178.55  356385.91  29159.96  207.565 7.2905 191.953 7.8829 15.61235       10.73738  
1 1 1 0   -10 4  o 133.632 3.8563 172576.30  9941.57   166738.91  14070.01  178396.30  14049.00  131.289 5.5619 135.817 5.3668 -4.527771      7.728983  
1 1 1 0   -10 5  o 293.449 7.5626 832055.88  42822.20  823191.31  60567.82  840915.88  60551.66  291.780 10.767 294.913 10.649 -3.133026      15.14390  
1 1 1 0   -10 6  o 131.205 3.8021 166366.09  9623.71   163976.41  13614.30  168752.80  13605.65  130.201 5.4263 132.090 5.3446 -1.889267      7.616418  
1 1 1 0   -10 7  o 268.576 6.9651 696990.81  36096.13  665981.69  51049.75  727994.69  51045.52  262.428 10.092 274.408 9.6474 -11.97940      13.96114  
1 1 1 0   -10 8  o 204.091 5.4411 402489.59  21426.42  385242.41  30301.55  419736.91  30301.52  199.586 7.8770 208.355 7.5431 -8.769562      10.90617  
1 1 1 0   -10 9  o 78.830  2.7688 60077.85   4208.55   58661.01   5950.44   61495.98   5953.14   77.841  3.9714 79.709  3.8789 -1.868103      5.551430  
1 1 1 0   -10 10 o 239.596 6.2750 554699.88  29010.23  530379.12  41022.45  579030.81  41030.88  234.189 9.0876 244.724 8.6955 -10.53519      12.57763  
1 1 1 0   -10 11 o 345.224 12.486 1152313.00 83105.03  0.0000     0.0000    1152313.00 83105.03  ?       ?      345.224 12.486 0.000000       12.48567  
1 1 1 0   -10 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -10 13 o 141.993 4.1858 194854.00  11465.59  223463.41  15435.59  159638.00  17125.34  152.035 5.2651 128.391 6.9325 23.64336       8.705180  
1 1 1 0   -10 14 o 36.103  2.2579 12635.35   1566.39   15173.39   2223.32   10134.04   2207.18   39.532  2.9331 32.194  3.6123 7.338036       4.653128  
1 1 1 0   -10 15 o 123.003 3.6372 146221.09  8630.56   132758.70  12191.59  159744.91  12219.36  117.131 5.4042 128.527 4.9321 -11.39645      7.316496  
1 1 1 0   -10 16 o 217.941 6.2004 459014.91  26070.19  437648.69  40429.01  474223.31  34109.04  212.665 9.8708 221.467 7.9881 -8.802307      12.69815  
1 1 1 0   -10 17 o 221.070 5.8444 472239.91  24929.79  465121.91  35242.12  479369.09  35270.00  219.316 8.3359 222.659 8.2164 -3.342804      11.70456  
1 1 1 0   -10 18 o 28.885  1.8230 8088.28    1011.72   7682.11    1224.61   8961.55    1795.63   28.114  2.2749 30.305  3.1123 -2.190916      3.855099  
1 1 1 0   -10 19 f 70.812  3.7688 48556.51   5135.43   48556.51   5135.43   0.0000     0.0000    70.812  3.7688 ?       ?      0.000000       3.768810  
1 1 1 0   -10 20 o 90.358  3.0004 78924.15   5228.35   75177.24   7375.53   82708.83   7412.62   88.128  4.3470 92.456  4.1622 -4.327927      6.018322  
1 1 1 0   -10 21 o 142.953 4.0692 197487.91  11222.64  189412.00  15845.73  205615.91  15896.82  139.933 5.8766 145.815 5.6559 -5.881592      8.156241  
1 1 1 0   -10 22 o 30.722  2.3019 9164.79    1355.81   8730.11    1921.32   9595.94    1913.50   29.877  3.3898 31.361  3.2044 -1.484167      4.664658  
1 1 1 0   -10 23 o 91.619  3.0046 81140.45   5308.97   77044.73   7419.05   85438.70   7600.27   89.220  4.3186 93.971  4.1986 -4.750862      6.023182  
1 1 1 0   -10 24 o 191.035 5.1502 352648.81  18983.36  348745.41  26792.09  356584.19  26901.30  189.903 7.3191 192.031 7.2670 -2.127487      10.31403  
1 1 1 0   -10 25 o 79.976  2.8273 61839.17   4359.87   64270.46   6117.17   59329.02   6215.58   81.491  3.8983 78.276  4.1263 3.214516       5.676497  
1 1 1 0   -10 26 f 43.769  3.2849 18602.38   2756.33   18602.38   2756.33   0.0000     0.0000    43.769  3.2849 ?       ?      0.000000       3.284858  
1 1 1 0   -10 27 o 89.977  2.9562 78258.58   5129.88   73359.12   7316.71   82995.51   7194.33   87.053  4.3661 92.622  4.0317 -5.569893      5.942825  
1 1 1 0   -10 28 o 79.554  2.7396 61184.29   4202.75   68167.10   6166.53   55127.31   5743.20   83.934  3.8142 75.455  3.9551 8.479362       5.494642  
1 1 1 0   -10 29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -10 30 o 52.693  2.1518 26855.58   2185.07   31084.94   3513.57   24188.26   2790.28   56.646  3.2251 49.965  2.9042 6.680931       4.340005  
1 1 1 0   -10 31 o 50.017  2.0660 24197.71   1991.30   25628.95   3246.41   23334.41   2521.32   51.414  3.2868 49.086  2.6698 2.327888       4.234491  
1 1 1 0   -9  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -9  2  o 97.655  3.1167 92178.17   5870.27   100478.40  8308.57   83904.88   8295.07   101.921 4.2304 93.102  4.6280 8.819038       6.270147  
1 1 1 0   -9  3  o 143.033 4.0601 197705.70  11203.79  195009.20  15856.50  200394.20  15832.62  141.993 5.7946 143.947 5.7067 -1.953857      8.132876  
1 1 1 0   -9  4  o 77.638  2.7441 58276.50   4107.99   56949.34   5815.63   59598.15   5803.54   76.696  3.9396 78.469  3.8414 -1.772835      5.502431  
1 1 1 0   -9  5  o 91.539  2.9735 80997.13   5249.56   67603.73   7351.41   94932.91   7498.79   83.548  4.5737 99.076  3.9269 -15.52789      6.028217  
1 1 1 0   -9  6  o 121.562 3.5957 142815.59  8432.06   141707.30  11928.66  143922.50  11920.81  121.034 5.1149 121.980 5.0715 -0.9458084     7.202893  
1 1 1 0   -9  7  o 120.206 3.5675 139648.00  8272.44   137463.20  11701.28  141831.09  11696.72  119.206 5.0946 121.092 5.0126 -1.885887      7.147074  
1 1 1 0   -9  8  o 178.938 4.8601 309403.00  16779.44  305329.50  23730.04  313476.31  23729.39  177.687 6.9286 180.049 6.8369 -2.361984      9.733891  
1 1 1 0   -9  9  o 344.744 12.466 1149107.00 82858.92  1149107.00 82858.92  0.0000     0.0000    344.744 12.466 ?       ?      0.000000       12.46604  
1 1 1 0   -9  10 o 183.583 4.9677 325675.19  17596.15  314935.00  24879.79  336423.81  24889.63  180.455 7.1533 186.528 6.9215 -6.072998      9.953737  
1 1 1 0   -9  11 o 150.645 4.4813 219327.09  13022.75  224063.80  19607.21  215588.09  17420.09  152.183 6.6878 149.299 6.0543 2.884720       9.021151  
1 1 1 0   -9  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -9  13 o 174.399 7.7914 294275.00  26175.43  294275.00  26175.43  0.0000     0.0000    174.399 7.7914 ?       ?      0.000000       7.791448  
1 1 1 0   -9  14 o 30.229  2.2609 8872.95    1310.31   11750.08   1862.82   6055.28    1843.46   34.771  2.7977 24.728  3.9965 10.04324       4.878448  
1 1 1 0   -9  15 o 69.861  2.3231 47179.54   3129.90   51217.16   4431.05   43159.00   4421.66   72.761  3.1609 66.767  3.4408 5.994270       4.672348  
1 1 1 0   -9  16 o 134.371 3.8849 174492.00  10070.67  188069.41  14227.98  160860.70  14256.22  139.459 5.2924 128.942 5.7394 10.51677       7.807110  
1 1 1 0   -9  17 o 96.960  3.1181 90873.62   5831.04   81947.62   8232.40   99860.36   8260.36   92.006  4.6483 101.607 4.2188 -9.601074      6.277335  
1 1 1 0   -9  18 o 203.996 5.8470 402159.69  23011.14  388714.41  35526.95  411877.09  30202.82  200.428 9.2030 206.391 7.5905 -5.962997      11.92941  
1 1 1 0   -9  19 o 172.290 5.0213 286871.81  16689.51  293642.31  22108.65  277902.31  25446.92  174.261 6.5813 169.468 7.7962 4.793137       10.20269  
1 1 1 0   -9  20 o 131.783 3.8274 167835.30  9730.45   157404.70  13736.85  178339.41  13785.15  127.553 5.5901 135.799 5.2663 -8.245811      7.680084  
1 1 1 0   -9  21 o 84.493  2.8982 69016.70   4722.11   67917.62   6656.20   70130.36   6700.17   83.765  4.1273 85.124  4.0877 -1.358765      5.808953  
1 1 1 0   -9  22 o 78.965  2.8069 60285.59   4273.65   62196.89   6019.40   58342.94   6068.60   80.162  3.8999 77.625  4.0623 2.537689       5.631326  
1 1 1 0   -9  23 o 60.528  2.5122 35437.31   2930.14   37088.82   4102.73   33717.89   4186.21   61.880  3.4468 58.977  3.6940 2.903152       5.052325  
1 1 1 0   -9  24 o 31.782  3.3062 9859.23    1999.65   0.0000     0.0000    9859.23    1999.65   ?       ?      31.782  3.3062 0.000000       3.306177  
1 1 1 0   -9  25 o 88.177  2.9244 75159.39   4973.05   70356.45   6884.79   80399.24   7191.12   85.256  4.1944 91.157  4.0953 -5.900208      5.862140  
1 1 1 0   -9  26 o 66.118  2.4243 42269.03   3090.26   39307.56   4055.45   46369.57   4772.05   63.717  3.3071 69.205  3.5828 -5.487865      4.875770  
1 1 1 0   -9  27 o 16.481  2.8195 2696.92    865.182   3272.19    1368.87   2314.24    1116.46   18.053  4.0286 15.186  3.8129 2.867228       5.546840  
1 1 1 0   -9  28 f 97.047  4.4827 91136.51   8378.76   0.0000     0.0000    91136.51   8378.76   ?       ?      97.047  4.4827 0.000000       4.482715  
1 1 1 0   -9  29 o 31.324  2.2771 9524.34    1368.08   10861.84   1908.56   8110.78    1962.07   33.406  2.9900 28.756  3.6126 4.649151       4.689431  
1 1 1 0   -9  30 o 85.619  2.9342 70867.24   4844.46   73704.26   6774.81   67898.72   6930.04   87.274  4.0305 83.745  4.2993 3.528687       5.893151  
1 1 1 0   -9  31 o 52.394  2.0958 26549.49   2116.32   27803.23   2658.04   24378.41   3497.81   53.598  2.5755 50.114  3.6389 3.483589       4.458137  
1 1 1 0   -8  1  o 239.238 6.2689 553040.00  28938.59  539026.69  40929.20  567048.12  40921.48  236.097 8.9931 242.173 8.7642 -6.076096      12.55733  
1 1 1 0   -8  2  o 127.015 3.7149 155911.20  9102.58   155562.30  12883.12  156259.00  12862.89  126.817 5.2718 127.102 5.2516 -0.2849808     7.441219  
1 1 1 0   -8  3  f 120.879 3.5823 141214.41  8353.45   146572.80  11821.88  135871.00  11805.25  123.104 4.9829 118.509 5.1706 4.594978       7.180855  
1 1 1 0   -8  4  o 312.994 11.377 947205.50  68655.92  947205.50  68655.92  0.0000     0.0000    312.994 11.377 ?       ?      0.000000       11.37722  
1 1 1 0   -8  5  f 132.433 3.8237 169493.41  9769.12   174603.00  13822.99  164394.59  13808.26  134.364 5.3377 130.364 5.4970 4.000061       7.662124  
1 1 1 0   -8  6  o 164.514 6.4163 261738.80  20346.31  0.0000     0.0000    261738.80  20346.31  ?       ?      164.514 6.4163 0.000000       6.416311  
1 1 1 0   -8  7  o 76.948  2.7267 57244.62   4045.59   57809.27   5723.74   56680.91   5718.93   77.279  3.8473 76.517  3.8828 0.7615891      5.466077  
1 1 1 0   -8  8  o 223.889 8.3601 484695.91  36083.50  484695.91  36083.50  0.0000     0.0000    223.889 8.3601 ?       ?      0.000000       8.360074  
1 1 1 0   -8  9  o 74.380  2.6871 53490.37   3853.42   51482.80   5447.21   55501.41   5451.90   72.915  3.8824 75.722  3.7397 -2.807259      5.390583  
1 1 1 0   -8  10 o 60.157  3.5008 35062.03   4049.48   0.0000     0.0000    35062.03   4049.48   ?       ?      60.157  3.5008 0.000000       3.500787  
1 1 1 0   -8  11 o 84.432  2.8707 68915.80   4674.04   69834.30   6603.43   67993.60   6616.77   84.946  4.0368 83.814  4.1004 1.132637       5.754027  
1 1 1 0   -8  12 o 131.934 3.9559 168230.30  10067.96  148991.80  14904.46  184376.09  13654.06  124.060 6.2410 138.087 5.1290 -14.02690      8.078142  
1 1 1 0   -8  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -8  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -8  15 o 166.399 4.8941 267595.19  15710.32  262517.31  20855.87  274256.31  23886.77  164.753 6.5680 168.370 7.3640 -3.616165      9.867529  
1 1 1 0   -8  16 o 258.891 6.7425 647629.62  33681.87  669008.19  47613.95  626216.12  47652.79  263.051 9.3878 254.475 9.7143 8.575150       13.50916  
1 1 1 0   -8  17 o 88.633  2.9652 75940.80   5068.35   76920.20   7153.70   74953.69   7181.85   89.155  4.1664 88.002  4.2383 1.152992       5.943214  
1 1 1 0   -8  18 o 262.255 7.3766 664645.88  37323.32  636203.38  58446.50  684231.81  48500.34  256.411 11.835 266.028 9.4554 -9.617523      15.14826  
1 1 1 0   -8  19 o 185.479 5.0219 332437.00  17971.92  334305.31  25392.94  330561.81  25439.40  185.933 7.0847 184.886 7.1382 1.047562       10.05721  
1 1 1 0   -8  20 o 80.665  3.9958 62984.45   6205.32   62984.45   6205.32   0.0000     0.0000    80.665  3.9958 ?       ?      0.000000       3.995802  
1 1 1 0   -8  21 o 78.204  3.9388 59205.29   5929.64   59205.29   5929.64   0.0000     0.0000    78.204  3.9388 ?       ?      0.000000       3.938844  
1 1 1 0   -8  22 o 37.631  1.8278 13706.29   1324.33   12448.51   2313.15   14319.60   1615.25   35.745  3.3915 38.447  2.1844 -2.702507      4.034070  
1 1 1 0   -8  23 o 33.397  1.8816 10804.03   1208.63   13455.93   2137.24   9557.22    1465.46   37.209  2.9996 31.366  2.4384 5.843315       3.865708  
1 1 1 0   -8  24 o 67.094  2.4452 43525.93   3163.08   48149.07   4794.66   39963.40   4208.90   70.526  3.5315 64.242  3.4046 6.283691       4.905420  
1 1 1 0   -8  25 o 58.673  2.1580 33285.72   2441.04   26810.22   3835.28   37695.14   3164.84   52.555  3.8045 62.425  2.6311 -9.869678      4.625717  
1 1 1 0   -8  26 o 20.057  3.4156 3993.36    1275.65   3993.36    1275.65   0.0000     0.0000    20.057  3.4156 ?       ?      0.000000       3.415608  
1 1 1 0   -8  27 o 88.197  4.0512 75270.33   6881.93   0.0000     0.0000    75270.33   6881.93   ?       ?      88.197  4.0512 0.000000       4.051237  
1 1 1 0   -8  28 o 75.060  3.8404 54545.27   5548.49   54545.27   5548.49   0.0000     0.0000    75.060  3.8404 ?       ?      0.000000       3.840434  
1 1 1 0   -8  29 o 79.746  2.8317 61483.64   4354.11   66416.72   6085.10   56308.12   6232.85   82.847  3.8135 76.245  4.2498 6.602341       5.709951  
1 1 1 0   -8  30 o 73.231  2.7276 51854.96   3850.70   56474.09   5373.92   46980.50   5520.46   76.389  3.6534 69.630  4.1238 6.758255       5.509330  
1 1 1 0   -8  31 o 65.208  2.5949 41123.16   3261.24   39839.95   4536.75   42495.30   4691.30   64.128  3.6787 66.237  3.6819 -2.109222      5.204754  
1 1 1 0   -7  1  o 158.041 4.3937 241365.30  13396.95  224020.70  18955.89  258674.20  18936.42  152.178 6.4648 163.563 6.0051 -11.38440      8.823524  
1 1 1 0   -7  2  o 134.448 3.8702 174689.50  10038.40  181139.91  14206.49  168257.41  14186.42  136.858 5.3856 131.886 5.5825 4.972351       7.756866  
1 1 1 0   -7  3  o 154.510 4.3061 230700.09  12836.36  239321.59  18164.45  222099.70  18142.27  157.317 5.9898 151.534 6.2126 5.783554       8.629827  
1 1 1 0   -7  4  o 59.850  2.4426 34646.04   2817.34   38011.09   3991.65   31305.56   3977.04   62.654  3.3107 56.822  3.6434 5.831699       4.922887  
1 1 1 0   -7  5  o 112.670 3.4051 122690.50  7400.69   124770.90  10475.46  120617.30  10456.88  113.572 4.7868 111.659 4.8609 1.913010       6.822194  
1 1 1 0   -7  6  o 103.380 3.2187 103298.60  6418.35   100147.60  9084.66   106439.00  9069.21   101.735 4.6361 104.895 4.4874 -3.159775      6.452111  
1 1 1 0   -7  7  o 82.230  2.7367 65365.05   4340.02   68708.38   6336.08   62409.91   5956.89   84.263  3.9042 80.302  3.8524 3.961212       5.484872  
1 1 1 0   -7  8  o 173.279 4.7290 290143.19  15810.15  297771.00  22360.42  282517.31  22357.44  175.482 6.6099 170.915 6.7870 4.567184       9.473836  
1 1 1 0   -7  9  o 70.320  3.7137 47882.08   5025.48   0.0000     0.0000    47882.08   5025.48   ?       ?      70.320  3.7137 0.000000       3.713713  
1 1 1 0   -7  10 o 248.175 6.4779 595131.00  31020.66  590303.38  43862.45  599961.88  43877.23  247.079 9.2085 249.098 9.1364 -2.018585      12.97189  
1 1 1 0   -7  11 o 159.810 7.1445 247102.50  21994.18  247102.50  21994.18  0.0000     0.0000    159.810 7.1445 ?       ?      0.000000       7.144509  
1 1 1 0   -7  12 o 277.117 7.1723 742023.00  38351.96  753237.88  54224.36  730797.00  54251.39  279.115 10.076 274.914 10.236 4.200623       14.36351  
1 1 1 0   -7  13 o 165.860 6.4792 266038.59  20713.57  0.0000     0.0000    266038.59  20713.57  ?       ?      165.860 6.4792 0.000000       6.479180  
1 1 1 0   -7  14 o 32.354  2.2980 10158.67   1426.52   10158.67   1426.52   0.0000     0.0000    32.354  2.2980 ?       ?      0.000000       2.298036  
1 1 1 0   -7  15 o 239.907 8.9021 556523.62  41172.71  556523.62  41172.71  0.0000     0.0000    239.907 8.9021 ?       ?      0.000000       8.902060  
1 1 1 0   -7  16 o 85.134  2.9013 70065.87   4763.02   73133.30   6719.82   66968.84   6752.16   86.935  4.0133 83.172  4.2175 3.762817       5.821866  
1 1 1 0   -7  17 o 192.722 5.1865 358903.41  19286.04  358899.19  27253.96  358907.69  27295.24  192.651 7.3388 192.653 7.3499 -0.1861572E-02 10.38643  
1 1 1 0   -7  18 o 145.403 4.1216 204313.50  11562.09  202332.09  16329.70  206305.30  16372.92  144.636 5.8583 146.053 5.8164 -1.417160      8.255315  
1 1 1 0   -7  19 o 98.029  3.1526 92887.23   5960.60   95178.68   8428.68   90594.82   8430.45   99.184  4.4114 96.756  4.5243 2.427895       6.318973  
1 1 1 0   -7  20 f 191.768 5.5581 355399.69  20562.45  356749.69  31593.78  354407.59  27083.79  192.023 8.5410 191.440 7.3393 0.5827789      11.26112  
1 1 1 0   -7  21 o 125.509 3.6942 152239.91  8944.43   142298.30  12611.83  162300.70  12687.18  121.275 5.3984 129.547 5.0810 -8.272087      7.413505  
1 1 1 0   -7  22 o 58.330  2.4886 32912.91   2796.86   32153.44   3930.27   33692.09   3980.94   57.596  3.5507 58.965  3.5118 -1.369423      4.994065  
1 1 1 0   -7  23 f 159.267 4.4217 245125.30  13586.95  229978.30  19155.31  260462.09  19274.96  154.193 6.4469 164.124 6.0918 -9.931641      8.869781  
1 1 1 0   -7  24 o 30.448  2.2862 9002.67    1334.54   7138.20    1858.61   10986.98   1917.41   26.942  3.6673 33.599  2.9861 -6.657843      4.729249  
1 1 1 0   -7  25 o 74.687  3.8168 54003.77   5486.94   54003.77   5486.94   0.0000     0.0000    74.687  3.8168 ?       ?      0.000000       3.816785  
1 1 1 0   -7  26 o 78.741  4.0023 60023.72   6066.24   0.0000     0.0000    60023.72   6066.24   ?       ?      78.741  4.0023 0.000000       4.002350  
1 1 1 0   -7  27 o 70.828  2.6595 48509.25   3631.25   48713.77   5068.86   48293.63   5204.56   70.930  3.7133 70.617  3.8307 0.3136597      5.335074  
1 1 1 0   -7  28 f 112.915 3.5201 123232.90  7666.63   116671.60  11044.33  129335.10  10650.88  109.797 5.2235 115.634 4.7798 -5.837181      7.080352  
1 1 1 0   -7  29 f 73.275  2.5664 51909.77   3626.10   55910.51   4835.66   46770.15   5480.89   76.022  3.3016 69.475  4.1033 6.546745       5.266638  
1 1 1 0   -7  30 o 47.360  2.3594 21712.11   2151.19   23576.77   2999.05   19736.06   3087.34   49.312  3.1660 45.068  3.5765 4.243713       4.776489  
1 1 1 0   -7  31 o 103.088 3.2610 102719.10  6484.07   103439.30  9070.97   101966.70  9272.06   103.400 4.5537 102.654 4.6894 0.7461853      6.536604  
1 1 1 0   -6  1  o 176.281 4.7982 300282.50  16319.46  327254.09  23090.78  273364.91  23067.62  183.980 6.5091 168.106 7.1216 15.87457       9.648085  
1 1 1 0   -6  2  o 158.137 4.3844 241657.70  13376.89  259485.00  18931.93  223883.59  18903.67  163.820 5.9942 152.132 6.4488 11.68723       8.804435  
1 1 1 0   -6  3  o 34.546  2.1228 11566.99   1409.36   14611.87   2000.61   8567.21    1985.74   38.807  2.6860 29.575  3.5474 9.232807       4.449601  
1 1 1 0   -6  4  o 248.045 9.1676 594914.12  43839.76  594914.12  43839.76  0.0000     0.0000    248.045 9.1676 ?       ?      0.000000       9.167597  
1 1 1 0   -6  5  o 171.839 4.6906 285342.91  15551.42  300640.41  22006.32  270082.31  21979.78  176.332 6.4733 167.104 6.8253 9.228348       9.406813  
1 1 1 0   -6  6  o 218.776 8.1881 462814.69  34533.76  462814.69  34533.76  0.0000     0.0000    218.776 8.1881 ?       ?      0.000000       8.188068  
1 1 1 0   -6  7  o 110.216 3.3560 117406.30  7134.90   116282.60  10096.55  118527.30  10084.00  109.634 4.7802 110.691 4.7281 -1.057312      6.723498  
1 1 1 0   -6  8  o 181.755 4.9215 319221.09  17258.81  327736.31  24410.63  310710.19  24404.66  184.102 6.8779 179.242 7.0640 4.859985       9.859301  
1 1 1 0   -6  9  o 108.556 3.3266 113897.50  6965.71   105700.20  9847.78   122105.70  9854.24   104.511 4.8928 112.360 4.5507 -7.848991      6.681927  
1 1 1 0   -6  10 o 131.433 5.3886 167085.30  13648.65  167085.30  13648.65  0.0000     0.0000    131.433 5.3886 ?       ?      0.000000       5.388617  
1 1 1 0   -6  11 o 246.332 6.4339 586324.19  30580.89  569464.62  43234.07  603205.31  43261.77  242.671 9.2421 249.777 8.9832 -7.105270      12.88855  
1 1 1 0   -6  12 o 47.251  2.3035 21610.31   2095.63   22695.65   2955.18   20512.41   2972.24   48.377  3.1808 45.967  3.3716 2.409832       4.635241  
1 1 1 0   -6  13 f 119.993 3.5786 139155.59  8283.54   155158.70  11706.31  123106.60  11723.11  126.671 4.7940 112.783 5.3980 13.88795       7.219460  
1 1 1 0   -6  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -6  15 o 116.624 3.5112 131452.20  7899.09   136706.30  11151.46  126161.00  11190.65  118.886 4.8673 114.191 5.0873 4.694969       7.040684  
1 1 1 0   -6  16 o 40.590  2.2744 15959.10   1775.77   15238.51   2501.17   16691.50   2521.58   39.588  3.3015 41.455  3.1738 -1.866920      4.579637  
1 1 1 0   -6  17 o 47.872  3.3149 22235.36   3045.72   22235.36   3045.72   0.0000     0.0000    47.872  3.3149 ?       ?      0.000000       3.314869  
1 1 1 0   -6  18 o 78.962  3.9469 60356.11   5999.72   60356.11   5999.72   0.0000     0.0000    78.962  3.9469 ?       ?      0.000000       3.946950  
1 1 1 0   -6  19 o 101.210 3.2210 99011.69   6287.74   98534.60   8818.32   99505.11   8967.99   100.915 4.5364 101.409 4.5911 -0.4942932     6.454223  
1 1 1 0   -6  20 o 97.119  4.4167 91265.83   8262.10   91265.83   8262.10   0.0000     0.0000    97.119  4.4167 ?       ?      0.000000       4.416653  
1 1 1 0   -6  21 o 125.132 3.8186 151334.80  9216.99   153674.80  12553.63  148598.09  13575.88  126.048 5.1680 123.922 5.6879 2.125854       7.685064  
1 1 1 0   -6  22 o 72.748  3.8029 51242.48   5324.25   51242.48   5324.25   0.0000     0.0000    72.748  3.8029 ?       ?      0.000000       3.802916  
1 1 1 0   -6  23 o 126.645 3.7209 155007.50  9090.64   151684.59  12793.09  158396.70  12920.07  125.222 5.3021 127.970 5.2390 -2.748039      7.453783  
1 1 1 0   -6  24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -6  25 o 87.698  2.9561 74348.42   4999.31   79741.05   7001.62   68739.55   7140.63   90.786  4.0033 84.258  4.4036 6.528084       5.951296  
1 1 1 0   -6  26 o 74.008  2.7108 52958.43   3867.89   54301.71   5402.53   51545.88   5540.11   74.897  3.7470 72.956  3.9468 1.940689       5.442184  
1 1 1 0   -6  27 o 105.349 3.2864 107271.40  6678.09   106135.10  9360.86   108449.10  9529.89   104.738 4.6394 105.874 4.6724 -1.136383      6.584462  
1 1 1 0   -6  28 o 26.126  2.2223 6638.70    1110.61   5880.80    1570.65   7396.58    1570.64   24.441  3.4211 27.513  3.0048 -3.071810      4.553336  
1 1 1 0   -6  29 o 62.016  2.5386 37199.21   3033.95   35596.14   4222.14   38910.71   4362.60   60.608  3.6238 63.379  3.5788 -2.771172      5.093123  
1 1 1 0   -6  30 o 51.087  2.4083 25256.86   2369.36   26653.43   3286.88   23746.14   3418.57   52.437  3.2619 49.459  3.6038 2.977848       4.860792  
1 1 1 0   -6  31 o 82.948  2.7758 66512.32   4440.35   66194.12   6416.83   66804.68   6150.83   82.698  4.0300 83.088  3.8436 -0.3902512     5.569068  
1 1 1 0   -5  1  o 73.837  2.6693 52712.98   3800.03   55298.15   5386.25   50151.11   5361.93   75.585  3.7012 71.964  3.8724 3.621414       5.356731  
1 1 1 0   -5  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -5  3  o 91.544  2.9836 81007.16   5267.69   79169.73   7464.46   82830.06   7434.90   90.447  4.2856 92.524  4.1717 -2.077026      5.980748  
1 1 1 0   -5  4  o 195.268 7.4025 368711.69  27864.48  0.0000     0.0000    368711.69  27864.48  ?       ?      195.268 7.4025 0.000000       7.402469  
1 1 1 0   -5  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -5  6  o 159.368 6.2457 245622.20  19185.38  0.0000     0.0000    245622.20  19185.38  ?       ?      159.368 6.2457 0.000000       6.245708  
1 1 1 0   -5  7  o 210.331 7.9078 427778.41  32063.78  427778.41  32063.78  0.0000     0.0000    210.331 7.9078 ?       ?      0.000000       7.907810  
1 1 1 0   -5  8  o 260.354 9.5819 655413.69  48095.61  0.0000     0.0000    655413.69  48095.61  ?       ?      260.354 9.5819 0.000000       9.581937  
1 1 1 0   -5  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -5  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -5  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -5  12 f 234.732 6.1602 532404.38  27900.99  517071.91  39438.70  547767.00  39477.24  231.237 8.8478 238.021 8.6024 -6.783310      12.34037  
1 1 1 0   -5  13 o 199.479 5.3425 384507.31  20562.78  407071.31  29059.99  361880.59  29100.36  205.191 7.3453 193.432 7.8061 11.75801       10.71859  
1 1 1 0   -5  14 o 189.887 7.2557 348678.81  26558.67  0.0000     0.0000    348678.81  26558.67  ?       ?      189.887 7.2557 0.000000       7.255716  
1 1 1 0   -5  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -5  16 o 157.436 6.2203 239708.30  18875.01  0.0000     0.0000    239708.30  18875.01  ?       ?      157.436 6.2203 0.000000       6.220284  
1 1 1 0   -5  17 f 34.855  1.7543 11760.66   1177.06   11509.82   1409.01   12340.02   2141.37   34.459  2.1276 35.610  3.1461 -1.150368      3.798040  
1 1 1 0   -5  18 o 103.790 3.2506 104121.50  6507.61   101128.50  9177.20   107148.50  9229.31   102.232 4.6606 105.242 4.5518 -3.009758      6.514557  
1 1 1 0   -5  19 f 136.237 3.9253 179370.70  10316.74  183393.91  14556.64  175310.30  14623.75  137.705 5.4847 134.624 5.6373 3.080261       7.865148  
1 1 1 0   -5  20 o 70.582  2.6596 48172.52   3618.75   48420.29   5087.34   47918.75   5148.59   70.714  3.7385 70.343  3.8042 0.3717346      5.333676  
1 1 1 0   -5  21 o 203.229 5.4402 399100.91  21332.39  417167.19  30114.37  380904.00  30223.04  207.716 7.5195 198.456 7.9016 9.260559       10.90771  
1 1 1 0   -5  22 o 228.098 8.5305 503096.09  37511.03  0.0000     0.0000    503096.09  37511.03  ?       ?      228.098 8.5305 0.000000       8.530472  
1 1 1 0   -5  23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -5  24 o 57.282  3.4242 31797.14   3770.73   31797.14   3770.73   0.0000     0.0000    57.282  3.4242 ?       ?      0.000000       3.424228  
1 1 1 0   -5  25 o 26.070  2.1727 6608.22    1083.94   7981.77    1502.27   5116.52    1565.54   28.619  2.7520 22.728  3.6935 5.891138       4.606029  
1 1 1 0   -5  26 o 33.822  2.1985 11092.75   1428.23   11845.60   1979.08   10274.55   2063.19   34.899  2.9644 32.448  3.3401 2.450993       4.465878  
1 1 1 0   -5  27 o 69.443  2.6415 46632.21   3535.98   49860.04   4929.75   43211.85   5074.64   71.770  3.5679 66.779  3.9526 4.990234       5.324767  
1 1 1 0   -5  28 o 100.345 3.1915 97326.88   6176.94   96704.84   8646.11   97975.33   8827.74   99.974  4.4897 100.627 4.5544 -0.6529846     6.395296  
1 1 1 0   -5  29 f 102.313 3.2450 101180.90  6403.69   105095.00  8961.68   97097.21   9153.75   104.230 4.4624 100.165 4.7456 4.065041       6.514132  
1 1 1 0   -5  30 o 35.794  2.2677 12420.98   1559.47   12285.58   2152.46   12570.57   2262.51   35.528  3.1704 35.930  3.2974 -0.4015274     4.574290  
1 1 1 0   -4  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -4  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -4  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -4  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -4  5  o 62.820  2.2657 38155.86   2744.22   35895.71   3575.25   41396.88   4281.32   60.894  3.0499 65.388  3.4021 -4.493423      4.569034  
1 1 1 0   -4  6  f 63.463  3.5442 39011.13   4326.52   39011.13   4326.52   0.0000     0.0000    63.463  3.5442 ?       ?      0.000000       3.544207  
1 1 1 0   -4  7  f 180.229 4.8846 313882.81  16985.71  323017.69  24026.74  304755.81  24016.10  182.773 6.8189 177.516 7.0193 5.256927       9.786119  
1 1 1 0   -4  8  o 211.859 5.6188 433707.69  22968.74  448111.50  32482.50  419303.50  32482.90  215.281 7.8259 208.227 8.0931 7.054596       11.25807  
1 1 1 0   -4  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -4  10 o 83.964  4.0569 68232.99   6558.91   0.0000     0.0000    68232.99   6558.91   ?       ?      83.964  4.0569 0.000000       4.056936  
1 1 1 0   -4  11 o 308.346 11.216 919288.31  66679.67  919288.31  66679.67  0.0000     0.0000    308.346 11.216 ?       ?      0.000000       11.21629  
1 1 1 0   -4  12 o 215.280 5.7024 447829.50  23687.12  432865.19  33476.55  462833.41  33520.79  211.568 8.2089 218.789 7.9466 -7.221451      11.42517  
1 1 1 0   -4  13 o 215.494 5.7138 448720.59  23757.92  462393.00  33575.95  435010.91  33621.65  218.684 7.9635 212.092 8.2241 6.592667       11.44789  
1 1 1 0   -4  14 o 84.273  2.8890 68657.71   4694.95   84348.92   6627.75   52853.11   6651.65   93.390  3.6820 73.835  4.6891 19.55563       5.961938  
1 1 1 0   -4  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -4  16 o 129.338 3.7712 161666.30  9409.51   155394.50  13282.45  167984.70  13331.79  126.741 5.4393 131.793 5.2485 -5.051208      7.558631  
1 1 1 0   -4  17 o 93.224  3.0469 84007.91   5478.16   84943.77   7722.90   83060.13   7771.92   93.694  4.2794 92.644  4.3561 1.050430       6.106489  
1 1 1 0   -4  18 o 130.227 3.7899 163895.91  9521.27   156209.59  13432.27  171657.80  13498.18  127.072 5.4865 133.228 5.2566 -6.155632      7.598250  
1 1 1 0   -4  19 o 166.023 4.5752 266357.59  14655.28  258760.50  20683.19  274017.59  20768.46  163.569 6.5610 168.335 6.4002 -4.766876      9.165626  
1 1 1 0   -4  20 o 38.859  2.2867 14631.52   1708.47   15457.73   2401.81   13785.30   2430.73   39.887  3.1434 37.632  3.3806 2.254246       4.616210  
1 1 1 0   -4  21 o 144.310 4.0963 201252.50  11404.56  198905.59  16072.50  203632.41  16185.07  143.406 5.8155 145.104 5.7873 -1.697861      8.204481  
1 1 1 0   -4  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -4  23 o 100.452 3.1900 97533.09   6180.48   102287.30  8673.71   92629.52   8808.91   102.829 4.3778 97.832  4.6760 4.997864       6.405431  
1 1 1 0   -4  24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -4  25 f 42.374  2.2723 17388.21   1852.69   20568.50   2573.06   13964.27   2669.81   46.061  2.9074 37.848  3.6998 8.213398       4.705508  
1 1 1 0   -4  26 o 44.309  2.2887 19007.97   1951.77   20092.53   2707.55   17834.73   2816.07   45.511  3.0991 42.839  3.4325 2.671192       4.624578  
1 1 1 0   -4  27 o 121.353 3.6242 142327.50  8484.02   150106.41  11904.72  134299.41  12093.96  124.582 4.9579 117.813 5.3293 6.769180       7.278929  
1 1 1 0   -4  28 o 69.476  2.6515 46676.60   3550.99   51653.16   4944.76   41377.09   5102.69   73.054  3.5152 65.334  4.0643 7.720085       5.373522  
1 1 1 0   -4  29 o 43.599  2.3053 18406.17   1934.12   16701.79   2680.63   20256.94   2793.38   41.452  3.3778 45.691  3.1856 -4.239449      4.643064  
1 1 1 0   -4  30 o 13.050  2.6505 1704.53    645.179   1437.01    892.630   1997.15    933.589   12.113  3.5723 14.102  3.4555 -1.989011      4.970135  
1 1 1 0   -3  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -3  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -3  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -3  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -3  5  o 132.083 3.8107 168598.00  9710.16   165705.00  13742.70  171482.20  13721.80  130.886 5.4488 133.156 5.3469 -2.270096      7.634085  
1 1 1 0   -3  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -3  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -3  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -3  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -3  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -3  11 o 169.501 6.5923 277845.41  21538.33  0.0000     0.0000    277845.41  21538.33  ?       ?      169.501 6.5923 0.000000       6.592311  
1 1 1 0   -3  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -3  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -3  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -3  15 o 100.072 4.5487 96900.13   8767.83   0.0000     0.0000    96900.13   8767.83   ?       ?      100.072 4.5487 0.000000       4.548677  
1 1 1 0   -3  16 o 147.378 5.8859 210068.09  16718.71  210068.09  16718.71  0.0000     0.0000    147.378 5.8859 ?       ?      0.000000       5.885907  
1 1 1 0   -3  17 o 154.580 4.3207 230912.09  12885.65  230078.50  18190.11  231751.59  18256.19  154.240 6.1189 154.801 6.1188 -0.5606842     8.653324  
1 1 1 0   -3  18 f 64.042  2.5492 39666.36   3146.58   39859.18   4422.94   39468.75   4477.43   64.149  3.5845 63.829  3.6475 0.3195076      5.113951  
1 1 1 0   -3  19 o 38.604  2.2679 14439.98   1683.32   14191.81   2364.51   14695.02   2396.97   38.200  3.2355 38.878  3.2214 -0.6772995     4.565758  
1 1 1 0   -3  20 o 101.856 4.5216 100375.20  8872.08   100375.20  8872.08   0.0000     0.0000    101.856 4.5216 ?       ?      0.000000       4.521618  
1 1 1 0   -3  21 o 42.218  3.2584 17312.97   2636.06   0.0000     0.0000    17312.97   2636.06   ?       ?      42.218  3.2584 0.000000       3.258374  
1 1 1 0   -3  22 o 55.775  2.4242 30095.21   2604.90   32358.35   3637.08   27711.71   3732.55   57.796  3.2719 53.448  3.6378 4.348507       4.892784  
1 1 1 0   -3  23 o 111.720 3.4188 120632.70  7367.61   129483.30  10341.80  111511.40  10498.72  115.707 4.6376 107.343 5.0789 8.363564       6.877619  
1 1 1 0   -3  24 o 26.962  2.1384 7063.40    1104.31   6739.91    1517.70   7427.36    1609.84   26.243  3.0515 27.563  3.0767 -1.320242      4.333323  
1 1 1 0   -3  25 o 60.488  2.4898 35389.92   2902.27   35516.82   4039.41   35254.51   4172.71   60.549  3.4690 60.316  3.5986 0.2323341      4.998371  
1 1 1 0   -3  26 o 48.899  2.3305 23141.27   2194.51   20356.55   3044.12   26154.38   3166.50   45.784  3.4687 51.947  3.1715 -6.163940      4.700001  
1 1 1 0   -3  27 o 52.432  2.3950 26601.06   2418.74   29358.27   3356.60   23623.01   3488.45   55.049  3.1708 49.324  3.6890 5.724789       4.864377  
1 1 1 0   -3  28 o 76.524  2.7511 56617.78   4059.12   53746.12   5654.06   59671.92   5830.95   74.502  3.9438 78.517  3.8573 -4.014969      5.516520  
1 1 1 0   -3  29 o 41.266  2.2631 16492.95   1796.66   14937.06   2480.45   18210.19   2605.91   39.191  3.3081 43.313  3.1366 -4.121910      4.558718  
1 1 1 0   -3  30 o 58.762  2.5045 33402.57   2835.64   35654.49   3933.89   30967.04   4091.13   60.672  3.3707 56.505  3.7707 4.167198       5.057611  
1 1 1 0   -2  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -2  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -2  3  f 36.047  3.0235 12635.52   2085.42   0.0000     0.0000    12635.52   2085.42   ?       ?      36.047  3.0235 0.000000       3.023466  
1 1 1 0   -2  4  o 113.434 3.4151 124359.60  7472.69   128343.00  10575.52  120387.60  10560.46  115.190 4.7643 111.550 4.9142 3.640007       6.844505  
1 1 1 0   -2  5  o 27.031  2.9456 7139.26    1512.84   0.0000     0.0000    7139.26    1512.84   ?       ?      27.031  2.9456 0.000000       2.945611  
1 1 1 0   -2  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -2  7  o 122.994 3.6212 146198.70  8591.99   156265.70  12148.61  136124.00  12153.20  127.117 4.9583 118.613 5.3191 8.503731       7.271644  
1 1 1 0   -2  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -2  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -2  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -2  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -2  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -2  13 o 218.783 5.7842 462521.00  24417.74  446421.50  34502.46  478675.59  34561.43  214.855 8.3310 222.503 8.0564 -7.647720      11.58930  
1 1 1 0   -2  14 o 157.839 6.2104 240936.30  18893.53  240936.30  18893.53  0.0000     0.0000    157.839 6.2104 ?       ?      0.000000       6.210356  
1 1 1 0   -2  15 o 48.192  2.3236 22477.74   2156.18   23729.61   3043.91   21216.95   3054.72   49.469  3.2034 46.751  3.4068 2.718342       4.676267  
1 1 1 0   -2  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -2  17 o 368.415 13.293 1312320.00 94425.23  0.0000     0.0000    1312320.00 94425.23  ?       ?      368.415 13.293 0.000000       13.29332  
1 1 1 0   -2  18 o 209.461 5.5668 423947.81  22498.67  411571.31  31765.98  436405.69  31870.13  206.299 7.9883 212.449 7.7810 -6.149658      11.15156  
1 1 1 0   -2  19 o 32.387  3.0648 10219.32   1894.10   10219.32   1894.10   0.0000     0.0000    32.387  3.0648 ?       ?      0.000000       3.064752  
1 1 1 0   -2  20 o 83.261  4.0856 67100.11   6549.35   0.0000     0.0000    67100.11   6549.35   ?       ?      83.261  4.0856 0.000000       4.085611  
1 1 1 0   -2  21 o 83.579  2.8646 67531.10   4616.92   69230.07   6468.73   65766.97   6591.63   84.580  3.9713 82.424  4.1544 2.156425       5.747237  
1 1 1 0   -2  22 o 46.334  2.3030 20781.24   2054.27   23080.02   2858.53   18326.05   2954.18   48.795  3.0487 43.419  3.5542 5.375175       4.682597  
1 1 1 0   -2  23 o 21.435  2.1329 4480.44    871.224   4228.18    1191.98   4769.75    1276.56   20.701  3.0749 22.011  3.0879 -1.310287      4.357814  
1 1 1 0   -2  24 o 193.886 5.2125 363249.00  19499.52  362723.81  27477.92  363781.81  27676.11  193.676 7.3599 193.957 7.4023 -0.2810516     10.43850  
1 1 1 0   -2  25 o 36.489  2.2150 12904.13   1553.56   15325.27   2151.85   10268.26   2245.24   39.739  2.8223 32.405  3.6513 7.333702       4.614883  
1 1 1 0   -2  26 o 120.095 3.5898 139391.80  8316.48   142396.91  11664.45  136284.70  11860.57  121.334 4.9886 118.689 5.1870 2.645645       7.196600  
1 1 1 0   -2  27 o 36.331  2.2179 12792.97   1548.72   13478.84   2139.34   12037.74   2244.91   37.241  3.0000 35.149  3.3475 2.092148       4.495086  
1 1 1 0   -2  28 o 22.533  2.2117 4949.96    950.077   5803.71    1319.49   4030.81    1369.10   24.349  2.8606 20.120  3.6583 4.229200       4.643948  
1 1 1 0   -2  29 o 43.470  2.2998 18297.22   1923.75   20675.20   2659.97   15689.40   2785.56   46.175  2.9991 40.145  3.6322 6.030293       4.710356  
1 1 1 0   -1  1  o ?       ?      -24.6983   6.1167    0.0000     0.0000    -24.6983   6.1167    ?       ?      ?       ?      0.000000       ?         
1 1 1 0   -1  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -1  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -1  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -1  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -1  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -1  7  o 162.816 6.3671 256362.80  19981.46  0.0000     0.0000    256362.80  19981.46  ?       ?      162.816 6.3671 0.000000       6.367071  
1 1 1 0   -1  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -1  9  o 115.816 3.4758 129636.10  7765.33   124951.20  10959.84  134358.70  11003.97  113.645 5.0060 117.860 4.8448 -4.215248      6.966542  
1 1 1 0   -1  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -1  11 o 111.733 3.3960 120661.00  7319.38   118091.20  10328.76  123253.20  10373.72  110.482 4.8528 112.879 4.7695 -2.396942      6.804218  
1 1 1 0   -1  12 o 137.320 3.9358 182230.59  10426.71  178198.00  14718.49  186293.09  14772.86  135.731 5.6273 138.789 5.5227 -3.058105      7.884535  
1 1 1 0   -1  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -1  14 o 147.104 4.1518 209118.00  11782.83  209437.00  16636.55  208797.00  16690.46  147.157 5.8657 146.931 5.8940 0.2265167      8.315389  
1 1 1 0   -1  15 o 102.031 4.5592 100723.40  8960.91   0.0000     0.0000    100723.40  8960.91   ?       ?      102.031 4.5592 0.000000       4.559199  
1 1 1 0   -1  16 o 46.143  3.3015 20664.45   2922.54   0.0000     0.0000    20664.45   2922.54   ?       ?      46.143  3.3015 0.000000       3.301468  
1 1 1 0   -1  17 o 99.750  4.4668 96270.73   8582.98   96270.73   8582.98   0.0000     0.0000    99.750  4.4668 ?       ?      0.000000       4.466826  
1 1 1 0   -1  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   -1  19 o 193.229 5.1852 360790.81  19331.90  348249.91  27268.22  373463.50  27411.21  189.763 7.4553 196.531 7.2345 -6.767944      10.38842  
1 1 1 0   -1  20 f 45.124  2.2806 19711.46   1980.99   19875.69   2759.20   19536.73   2845.90   45.258  3.1771 44.859  3.3083 0.3989716      4.586803  
1 1 1 0   -1  21 o 135.849 3.9053 178348.30  10234.90  175461.41  14392.59  181301.59  14557.49  134.686 5.5452 136.914 5.5169 -2.228012      7.822128  
1 1 1 0   -1  22 o 23.396  2.1468 5329.76    959.147   6182.61    1327.90   4399.43    1386.91   25.151  2.7803 21.059  3.5353 4.091446       4.497600  
1 1 1 0   -1  23 o 99.240  3.1704 95195.87   6068.38   103951.80  8501.56   86100.65   8664.72   103.669 4.2554 94.308  4.7730 9.361534       6.394542  
1 1 1 0   -1  24 o 153.295 4.3068 227090.30  12737.39  237748.59  17916.81  216199.00  18111.55  156.801 5.9274 149.501 6.2871 7.300369       8.640733  
1 1 1 0   -1  25 o 131.661 3.8329 167526.09  9735.43   172185.91  13670.56  162731.00  13867.52  133.430 5.3158 129.699 5.5493 3.730850       7.684566  
1 1 1 0   -1  26 o 111.927 3.4222 121080.00  7388.48   123594.60  10351.60  118468.60  10548.98  113.036 4.7526 110.654 4.9490 2.381714       6.861440  
1 1 1 0   -1  27 o 46.477  2.3115 20910.04   2068.27   19765.11   2862.83   22160.07   2991.36   45.122  3.3083 47.794  3.2604 -2.672752      4.644917  
1 1 1 0   -1  28 o 28.401  2.1827 7834.81    1188.02   6397.88    1625.20   9483.83    1741.01   25.518  3.3809 31.203  2.9232 -5.684731      4.469457  
1 1 1 0   -1  29 o 65.240  2.5864 41163.53   3252.20   42295.19   4509.19   39936.66   4695.05   66.088  3.5460 64.199  3.8040 1.889290       5.200424  
1 1 1 0   0   1  o 0.2245  0.1138 -9.1008    2.5060    -24.0428   3.5711    5.3967     3.5176    ?       ?      0.7456  0.2253 0.000000       0.2253080 
1 1 1 0   0   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   0   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   0   4  o 75.750  2.6955 55477.04   3936.95   53229.59   5568.83   57722.63   5566.55   74.144  3.9029 77.226  3.7436 -3.082024      5.408082  
1 1 1 0   0   5  o 76.211  2.7062 56154.07   3976.66   54388.71   5619.37   57925.07   5628.33   74.949  3.8957 77.360  3.7788 -2.410416      5.427279  
1 1 1 0   0   6  o 108.277 3.3182 113312.50  6930.26   114684.60  9787.80   111933.00  9814.00   108.882 4.6656 107.562 4.7361 1.319633       6.648227  
1 1 1 0   0   7  o 105.095 3.2577 106753.30  6603.84   111118.20  9320.81   102353.70  9357.78   107.179 4.5132 102.848 4.7240 4.330956       6.533422  
1 1 1 0   0   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   0   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   0   10 o 105.882 3.2750 108357.50  6688.73   101659.70  9433.12   115130.10  9485.69   102.495 4.7788 109.100 4.5118 -6.604576      6.572194  
1 1 1 0   0   11 o 71.204  2.6387 49023.85   3622.19   51201.06   5102.58   46812.21   5142.77   72.727  3.6446 69.521  3.8454 3.205826       5.298171  
1 1 1 0   0   12 o 99.627  3.1552 95938.10   6062.92   94141.03   8551.13   97754.75   8597.60   98.637  4.5009 100.519 4.4399 -1.881905      6.322274  
1 1 1 0   0   13 o 181.357 4.9264 317823.69  17238.04  343411.59  24349.77  292115.69  24406.89  188.466 6.7007 173.779 7.2887 14.68767       9.900793  
1 1 1 0   0   14 o 202.561 5.4034 396481.00  21118.48  382049.81  29830.67  410980.81  29901.53  198.759 7.7866 206.168 7.5226 -7.409225      10.82687  
1 1 1 0   0   15 o 140.247 4.0063 190081.09  10839.75  200197.09  15288.50  179855.20  15371.27  143.883 5.5122 136.352 5.8510 7.531143       8.038594  
1 1 1 0   0   16 o 199.247 7.5388 383888.91  28956.12  383888.91  28956.12  0.0000     0.0000    199.247 7.5388 ?       ?      0.000000       7.538803  
1 1 1 0   0   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   0   18 o 40.413  2.2235 15818.34   1728.71   16324.53   2411.89   15283.56   2479.03   41.002  3.0682 39.650  3.2664 1.352234       4.481438  
1 1 1 0   0   19 o 121.368 3.6011 142360.20  8431.08   144718.30  11849.71  139942.59  11998.36  122.319 5.0270 120.274 5.1777 2.045052       7.216606  
1 1 1 0   0   20 o 152.768 4.2716 225528.30  12589.95  221019.20  17721.68  230123.09  17889.25  151.169 6.0827 154.259 6.0165 -3.089478      8.555600  
1 1 1 0   0   21 o 81.398  2.8264 64054.73   4436.30   67661.21   6202.16   60276.48   6348.14   83.620  3.8510 78.898  4.1812 4.722130       5.684432  
1 1 1 0   0   22 o 21.621  2.1476 4558.50    884.897   5781.21    1224.07   3220.01    1280.71   24.325  2.6484 17.921  3.8175 6.404129       4.646253  
1 1 1 0   0   23 o 23.815  2.1370 5520.52    972.419   5307.08    1343.20   5755.59    1409.62   23.243  3.0672 24.219  3.0836 -0.9763603     4.349315  
1 1 1 0   0   24 o 37.751  2.2160 13808.31   1608.42   14972.75   2226.83   12538.19   2325.69   39.266  2.9583 35.874  3.3974 3.392578       4.504888  
1 1 1 0   0   25 o 55.901  2.4307 30231.15   2617.81   31222.06   3631.60   29159.33   3776.96   56.766  3.3273 54.836  3.5863 1.930183       4.892038  
1 1 1 0   0   26 o 25.869  2.1714 6507.34    1074.80   8835.50    1483.79   3937.26    1558.97   30.140  2.5738 19.818  4.2038 10.32175       4.929126  
1 1 1 0   0   27 o 121.395 3.6053 142425.09  8442.82   135001.80  11834.44  150119.30  12048.34  118.127 5.2004 124.585 5.0179 -6.458138      7.226551  
1 1 1 0   0   28 o 26.279  2.1973 6714.78    1104.91   5188.74    1500.17   8524.12    1633.50   22.919  3.5002 29.570  2.8976 -6.651320      4.544004  
1 1 1 0   0   29 o 52.741  2.4207 26915.54   2459.01   26107.18   3397.66   27804.69   3563.39   51.885  3.4097 53.549  3.4643 -1.663803      4.860843  
1 1 1 0   1   0  o 1.0824  0.4566 0.7968     16.335    0.0000     0.0000    0.7968     16.335    ?       ?      1.0824  0.4566 0.000000       0.4566365 
1 1 1 0   1   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   1   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   1   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   1   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   1   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   1   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   1   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   1   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   1   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   1   10 o 189.217 5.0967 345967.31  18607.25  345645.00  26289.09  346290.91  26340.25  189.060 7.2135 189.236 7.2208 -0.1765594     10.20654  
1 1 1 0   1   11 o 107.941 3.3168 112612.40  6905.86   108548.10  9743.16   116715.50  9789.72   105.918 4.7755 109.845 4.6252 -3.926743      6.648166  
1 1 1 0   1   12 o 234.999 6.1649 533619.81  27954.42  525744.12  39501.95  541520.62  39565.16  233.173 8.7879 236.655 8.6717 -3.481873      12.34608  
1 1 1 0   1   13 o 213.672 5.6711 441165.19  23380.96  456622.81  33026.66  425634.41  33104.82  217.317 7.8825 209.792 8.1867 7.525269       11.36463  
1 1 1 0   1   14 o 55.879  2.4044 30206.88   2588.60   32283.84   3631.01   28060.23   3691.41   57.729  3.2702 53.788  3.5739 3.940933       4.844311  
1 1 1 0   1   15 o 39.966  3.1137 15517.01   2384.32   15517.01   2384.32   0.0000     0.0000    39.966  3.1137 ?       ?      0.000000       3.113746  
1 1 1 0   1   16 o 148.713 5.9494 213891.20  17051.91  0.0000     0.0000    213891.20  17051.91  ?       ?      148.713 5.9494 0.000000       5.949375  
1 1 1 0   1   17 o 248.587 9.2078 597518.00  44127.96  0.0000     0.0000    597518.00  44127.96  ?       ?      248.587 9.2078 0.000000       9.207831  
1 1 1 0   1   18 o 108.007 4.6724 112853.80  9722.89   112853.80  9722.89   0.0000     0.0000    108.007 4.6724 ?       ?      0.000000       4.672422  
1 1 1 0   1   19 f 80.332  2.7957 62388.36   4330.62   62254.92   6058.90   62527.73   6192.10   80.199  3.9239 80.371  4.0020 -0.1720886     5.604726  
1 1 1 0   1   20 o 115.070 3.4700 127972.50  7702.29   129624.80  10814.03  126271.30  10973.09  115.761 4.8479 114.246 4.9855 1.515816       6.953952  
1 1 1 0   1   21 o 14.853  2.2653 2179.29    629.280   2281.12    855.930   2059.49    928.347   15.100  3.0404 14.318  3.4070 0.7823954      4.566417  
1 1 1 0   1   22 o 74.806  2.7164 54105.48   3917.71   58220.61   5469.49   49769.57   5614.30   77.563  3.6618 71.677  4.0726 5.885689       5.476748  
1 1 1 0   1   23 o 63.181  2.5302 38606.89   3080.99   41220.20   4290.13   35823.59   4427.46   65.247  3.4166 60.791  3.7901 4.455589       5.102744  
1 1 1 0   1   24 o 72.088  2.6674 50247.55   3707.06   48723.65   5168.54   51862.02   5319.90   70.934  3.7867 73.189  3.7766 -2.255669      5.348054  
1 1 1 0   1   25 o 72.048  2.6798 50193.19   3722.17   52886.48   5185.09   47329.61   5346.51   73.917  3.6435 69.898  3.9771 4.019211       5.393790  
1 1 1 0   1   26 o 53.391  2.4106 27581.51   2479.15   32302.50   3441.18   22486.98   3574.72   57.756  3.0965 48.101  3.8811 9.654430       4.965017  
1 1 1 0   1   27 o 29.725  2.1940 8578.07    1250.56   8632.77    1710.82   8515.29    1832.58   29.747  3.0198 29.516  3.2698 0.2318039      4.450927  
1 1 1 0   1   28 o 21.301  2.2976 4432.23    930.209   4555.09    1265.42   4287.77    1372.07   21.493  3.1414 20.782  3.5458 0.7105465      4.737198  
1 1 1 0   2   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   2   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   2   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   2   3  o 94.133  4.3191 85742.84   7830.83   0.0000     0.0000    85742.84   7830.83   ?       ?      94.133  4.3191 0.000000       4.319116  
1 1 1 0   2   4  o 45.332  2.2470 19891.79   1961.00   21700.52   2760.23   18048.47   2786.51   47.309  3.0372 43.102  3.3745 4.207218       4.540036  
1 1 1 0   2   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   2   6  o 44.619  2.2400 19272.69   1924.03   20408.90   2707.60   18113.73   2734.57   45.871  3.0742 43.185  3.3039 2.685474       4.512951  
1 1 1 0   2   7  o 195.277 7.4209 368749.00  27934.96  0.0000     0.0000    368749.00  27934.96  ?       ?      195.277 7.4209 0.000000       7.420909  
1 1 1 0   2   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   2   9  o 49.240  2.3059 23462.87   2186.66   27112.15   3076.76   19738.42   3108.29   52.902  3.0242 45.069  3.6012 7.833572       4.702543  
1 1 1 0   2   10 o 100.567 3.1724 97756.55   6153.57   102961.40  8675.96   92487.62   8729.21   103.169 4.3644 97.758  4.6369 5.410599       6.367799  
1 1 1 0   2   11 o 51.581  2.3369 25743.80   2321.83   21420.42   3258.04   30205.35   3309.69   46.960  3.6205 55.845  3.0808 -8.884819      4.753834  
1 1 1 0   2   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   2   13 o 175.819 4.7833 298710.81  16226.42  286657.50  22895.17  310875.31  23000.44  172.160 6.9002 179.306 6.6537 -7.145432      9.585669  
1 1 1 0   2   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   2   15 o 99.002  3.1276 94736.66   5972.33   83239.82   8384.08   106580.40  8509.63   92.728  4.6971 104.976 4.2060 -12.24846      6.305050  
1 1 1 0   2   16 o 96.820  3.0904 90609.77   5770.99   84095.97   8096.00   97338.41   8228.45   93.214  4.5108 100.312 4.2572 -7.097969      6.202502  
1 1 1 0   2   17 o 69.149  2.5964 46236.85   3461.12   41378.38   4831.40   51358.82   4960.69   65.349  3.8453 72.844  3.5368 -7.495834      5.224523  
1 1 1 0   2   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   2   19 o 115.225 4.8810 128432.30  10836.88  128432.30  10836.88  0.0000     0.0000    115.225 4.8810 ?       ?      0.000000       4.881032  
1 1 1 0   2   20 o 34.389  2.1826 11464.96   1441.99   12134.43   1999.78   10739.85   2081.21   35.326  2.9584 33.188  3.2905 2.138287       4.424902  
1 1 1 0   2   21 o 65.705  2.5543 41749.80   3234.97   39960.18   4510.04   43646.26   4642.72   64.226  3.6512 67.136  3.5940 -2.909157      5.123245  
1 1 1 0   2   22 o 5.6863  2.0621 255.006    291.863   146.505    402.095   375.828    424.313   5.8228  2.3396 6.8787  2.4875 -1.055825      3.414912  
1 1 1 0   2   23 o 39.819  2.2346 15358.12   1711.47   17952.73   2373.78   12549.25   2469.85   43.023  2.8735 35.869  3.6148 7.154194       4.617759  
1 1 1 0   2   24 o 98.022  3.1457 92874.55   5947.20   95679.76   8324.65   89950.42   8499.28   99.448  4.3450 96.408  4.5781 3.040100       6.311715  
1 1 1 0   2   25 o 53.086  2.4022 27267.23   2456.37   31426.35   3412.95   22797.52   3538.09   56.964  3.1143 48.440  3.8128 8.523972       4.923058  
1 1 1 0   2   26 o 48.116  2.3398 22408.34   2167.67   19858.30   3006.72   25168.17   3127.96   45.216  3.4698 50.953  3.1948 -5.737061      4.716581  
1 1 1 0   2   27 o 18.366  2.4146 3313.18    835.690   4302.22    1159.40   2243.66    1205.65   20.901  2.9546 14.998  4.0627 5.902823       5.023465  
1 1 1 0   2   28 o 36.041  2.2617 12592.35   1566.29   14730.23   2166.80   10252.74   2266.72   38.950  2.9015 32.375  3.6912 6.574135       4.695069  
1 1 1 0   3   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   3   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   3   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   3   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   3   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   3   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   3   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   3   7  o 124.774 3.6627 150461.00  8816.35   150287.41  12438.79  150636.09  12497.81  124.648 5.1786 124.793 5.1972 -0.1440125     7.336761  
1 1 1 0   3   8  o 98.831  3.1378 94411.27   5981.36   101183.10  8429.05   87542.52   8489.12   102.276 4.2769 95.103  4.6361 7.173248       6.307562  
1 1 1 0   3   9  o 202.551 5.4109 396441.59  21146.93  415498.81  29865.92  377281.00  29946.80  207.302 7.4723 197.510 7.8669 9.792099       10.85002  
1 1 1 0   3   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   3   11 o 217.036 5.7351 455160.41  24017.08  441513.41  33912.17  468893.19  34018.63  213.673 8.2336 220.217 8.0124 -6.543350      11.48871  
1 1 1 0   3   12 o 244.791 9.0462 579404.62  42691.46  579404.62  42691.46  0.0000     0.0000    244.791 9.0462 ?       ?      0.000000       9.046158  
1 1 1 0   3   13 o 160.527 6.3148 249212.00  19538.30  0.0000     0.0000    249212.00  19538.30  ?       ?      160.527 6.3148 0.000000       6.314751  
1 1 1 0   3   14 o 81.808  2.8255 64701.25   4457.31   72704.20   6244.60   56388.58   6364.29   86.691  3.7387 76.295  4.3373 10.39665       5.726245  
1 1 1 0   3   15 f 91.042  2.9868 80122.56   5244.29   80541.35   7351.56   79688.63   7483.29   91.233  4.1836 90.743  4.2823 0.4898682      5.986706  
1 1 1 0   3   16 o 186.043 5.0245 334459.81  18035.77  335733.69  25427.26  333170.00  25586.34  186.331 7.0791 185.614 7.1512 0.7165833      10.06247  
1 1 1 0   3   17 o 108.018 3.3132 112772.20  6903.29   105630.90  9690.76   120129.60  9836.31   104.480 4.8157 111.445 4.5801 -6.964096      6.645916  
1 1 1 0   3   18 o 52.184  2.3570 26348.71   2369.17   24512.49   3295.79   28312.13   3408.04   50.268  3.4153 54.049  3.2805 -3.780781      4.735553  
1 1 1 0   3   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   3   20 o 66.897  2.5712 43277.25   3315.57   41412.28   4626.16   45246.96   4754.30   65.385  3.6785 68.358  3.6142 -2.972839      5.156912  
1 1 1 0   3   21 o 155.595 4.3423 233954.30  13035.34  233270.91  18347.26  234650.80  18523.52  155.307 6.1292 155.765 6.1700 -0.4577637     8.696863  
1 1 1 0   3   22 o 21.646  2.1564 4569.38    889.493   4334.22    1228.94   4828.13    1289.08   20.956  3.1326 22.146  3.0988 -1.190380      4.406328  
1 1 1 0   3   23 o 33.875  2.1764 11126.04   1416.26   10976.90   1962.03   11288.27   2046.40   33.577  3.0593 34.046  3.1480 -0.4687080     4.389709  
1 1 1 0   3   24 o 63.595  2.5393 39114.27   3112.33   38491.23   4336.79   39775.95   4469.21   63.035  3.5772 64.079  3.6263 -1.043900      5.093736  
1 1 1 0   3   25 o 61.144  2.5193 36161.33   2968.44   35583.38   4131.26   36778.20   4268.11   60.601  3.5455 61.610  3.6029 -1.009129      5.054809  
1 1 1 0   3   26 o 100.067 3.2065 96788.66   6188.57   101615.40  8669.39   91773.55   8836.92   102.490 4.3902 97.376  4.7132 5.114342       6.441098  
1 1 1 0   3   27 o 16.301  2.3422 2618.59    716.220   2110.49    978.419   3205.17    1051.28   14.496  3.5287 17.957  3.1461 -3.461311      4.727557  
1 1 1 0   4   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   4   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   4   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   4   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   4   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   4   5  o 54.390  2.3667 28619.51   2480.03   27378.25   3465.35   29922.73   3550.79   53.140  3.3945 55.568  3.3240 -2.428398      4.750953  
1 1 1 0   4   6  o 136.602 3.9125 180331.20  10310.75  178687.91  14524.04  182000.80  14639.87  135.921 5.5448 137.178 5.5375 -1.256592      7.836386  
1 1 1 0   4   7  o 134.213 3.8600 174080.50  9994.46   172065.30  14079.50  176127.41  14189.74  133.377 5.4777 134.946 5.4561 -1.568695      7.731412  
1 1 1 0   4   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   4   9  o 195.533 5.2408 369446.19  19772.25  372707.41  27900.51  366156.00  28024.28  196.326 7.3718 194.587 7.4713 1.739380       10.49596  
1 1 1 0   4   10 o 150.238 4.2008 218121.70  12176.32  204377.50  17157.38  232068.20  17283.14  145.355 6.1258 154.919 5.7870 -9.563705      8.427032  
1 1 1 0   4   11 o 120.013 5.0179 139320.00  11604.29  139320.00  11604.29  0.0000     0.0000    120.013 5.0179 ?       ?      0.000000       5.017882  
1 1 1 0   4   12 o 238.674 8.8689 550820.19  40808.37  0.0000     0.0000    550820.19  40808.37  ?       ?      238.674 8.8689 0.000000       8.868908  
1 1 1 0   4   13 o 141.715 4.0128 194080.50  10971.32  179162.50  15447.19  209266.41  15585.30  136.087 5.8916 147.112 5.4954 -11.02452      8.056722  
1 1 1 0   4   14 o 215.161 5.7089 447334.81  23700.70  463213.09  33441.73  431311.09  33594.50  218.880 7.9245 211.186 8.2530 7.694519       11.44155  
1 1 1 0   4   15 o 26.917  2.1199 7039.41    1093.07   7603.25    1514.49   6426.34    1579.22   27.916  2.8491 25.590  3.2702 2.325802       4.337222  
1 1 1 0   4   16 o 218.144 5.7817 459823.41  24335.92  476327.09  34337.21  443166.91  34495.72  221.957 8.0238 214.069 8.3602 7.888641       11.58772  
1 1 1 0   4   17 o 174.231 4.7558 293341.59  15987.35  292093.00  22531.17  294607.81  22688.71  173.794 6.7257 174.541 6.7437 -0.7469635     9.524343  
1 1 1 0   4   18 o 53.292  2.3720 27478.09   2435.07   25983.76   3392.84   29065.54   3496.95   51.762  3.4131 54.764  3.3221 -3.001801      4.762991  
1 1 1 0   4   19 o 54.143  3.4386 28420.31   3576.86   0.0000     0.0000    28420.31   3576.86   ?       ?      54.143  3.4386 0.000000       3.438604  
1 1 1 0   4   20 o 134.686 5.4747 175454.00  14210.35  175454.00  14210.35  0.0000     0.0000    134.686 5.4747 ?       ?      0.000000       5.474669  
1 1 1 0   4   21 f 56.218  2.4202 30573.87   2621.41   28687.57   3651.14   32580.71   3766.00   54.394  3.4942 57.989  3.3775 -3.594700      4.859703  
1 1 1 0   4   22 o 19.725  2.1552 3801.76    807.648   3961.37    1110.44   3622.50    1176.83   20.039  2.9582 19.095  3.3113 0.9444504      4.440169  
1 1 1 0   4   23 o 69.390  2.6375 46561.00   3528.04   46632.77   4927.81   46485.52   5053.38   69.396  3.6902 69.280  3.7914 0.1154175      5.290818  
1 1 1 0   4   24 o 62.312  2.5439 37554.43   3054.76   41308.26   4262.06   33589.02   4380.54   65.318  3.3904 58.852  3.8758 6.466522       5.149410  
1 1 1 0   4   25 o 52.411  2.4179 26580.86   2440.77   28904.92   3390.03   24079.44   3517.01   54.617  3.2284 49.801  3.6829 4.815983       4.897575  
1 1 1 0   4   26 o 39.434  2.3003 15066.70   1744.23   17074.52   2416.28   12882.00   2520.46   41.943  3.0029 36.343  3.6400 5.600155       4.718781  
1 1 1 0   4   27 o 43.650  2.3321 18450.56   1958.74   19839.05   2715.51   16944.57   2828.06   45.219  3.1288 41.741  3.5417 3.478756       4.725849  
1 1 1 0   5   0  o 148.905 5.9316 214439.41  17023.07  214439.41  17023.07  0.0000     0.0000    148.905 5.9316 ?       ?      0.000000       5.931573  
1 1 1 0   5   1  o 37.627  3.0989 13763.48   2231.88   0.0000     0.0000    13763.48   2231.88   ?       ?      37.627  3.0989 0.000000       3.098899  
1 1 1 0   5   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   5   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   5   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   5   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   5   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   5   7  f 95.341  3.0730 87863.22   5650.68   89585.34   7940.56   86096.38   8042.96   96.225  4.2837 94.322  4.4278 1.902824       6.160813  
1 1 1 0   5   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   5   9  o 35.499  3.0188 12256.13   2049.96   12256.13   2049.96   0.0000     0.0000    35.499  3.0188 ?       ?      0.000000       3.018825  
1 1 1 0   5   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   5   11 o 84.973  2.8749 69800.52   4710.98   70585.26   6608.75   68989.80   6717.23   85.404  4.0182 84.425  4.1325 0.9783936      5.763959  
1 1 1 0   5   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   5   13 o 28.308  2.1164 7781.05    1148.64   8686.89    1593.43   6801.15    1657.29   29.863  2.7954 26.329  3.3339 3.533836       4.350786  
1 1 1 0   5   14 f 51.834  2.3498 25996.64   2346.03   28299.20   3272.12   23560.91   3365.42   54.044  3.1487 49.268  3.5611 4.776512       4.753515  
1 1 1 0   5   15 o 85.651  2.8938 70918.40   4779.72   71924.30   6702.99   69877.80   6817.55   86.211  4.0372 84.967  4.1675 1.244377       5.802374  
1 1 1 0   5   16 o 136.720 3.9312 180644.80  10368.91  186595.50  14596.30  174582.59  14732.35  138.904 5.4518 134.342 5.6914 4.562714       7.881235  
1 1 1 0   5   17 o 33.742  2.1744 11039.34   1409.35   10183.87   1952.43   11970.05   2036.48   32.321  3.1687 35.077  3.0361 -2.756802      4.388441  
1 1 1 0   5   18 o 23.333  2.1434 5301.33    955.063   5299.39    1306.82   5303.57    1399.23   23.237  2.9807 23.217  3.2063 0.2008820E-01  4.377758  
1 1 1 0   5   19 o 158.988 4.4114 244266.50  13531.64  232196.00  19062.99  256525.41  19211.14  154.938 6.3846 162.877 6.1184 -7.938370      8.842952  
1 1 1 0   5   20 o 39.481  3.2258 15152.03   2438.13   0.0000     0.0000    15152.03   2438.13   ?       ?      39.481  3.2258 0.000000       3.225778  
1 1 1 0   5   21 o 97.553  4.4125 92080.68   8291.34   92080.68   8291.34   0.0000     0.0000    97.553  4.4125 ?       ?      0.000000       4.412453  
1 1 1 0   5   22 o 47.902  2.3372 22209.17   2155.61   22634.64   3008.58   21760.35   3090.04   48.307  3.2437 47.349  3.4019 0.9575424      4.700522  
1 1 1 0   5   23 o 90.472  3.0267 79125.40   5280.75   85536.48   7403.06   72483.91   7534.91   94.030  4.0865 86.522  4.5251 7.507675       6.097262  
1 1 1 0   5   24 f 66.900  2.6196 43282.58   3377.93   41559.35   4714.16   45101.02   4842.65   65.498  3.7425 68.243  3.6882 -2.745506      5.254395  
1 1 1 0   5   25 o 24.814  2.2516 5994.66    1067.28   5514.37    1470.31   6529.59    1551.70   23.669  3.3068 25.809  3.1804 -2.140636      4.588001  
1 1 1 0   5   26 o 35.835  2.2733 12449.97   1565.15   14231.90   2179.03   10550.84   2249.55   38.276  2.9711 32.858  3.6041 5.417595       4.670872  
1 1 1 0   6   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   6   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   6   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   6   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   6   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   6   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   6   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   6   7  f 136.511 5.5723 180242.09  14659.44  180242.09  14659.44  0.0000     0.0000    136.511 5.5723 ?       ?      0.000000       5.572303  
1 1 1 0   6   8  o 162.926 6.3798 256710.59  20034.91  256710.59  20034.91  0.0000     0.0000    162.926 6.3798 ?       ?      0.000000       6.379824  
1 1 1 0   6   9  o 126.914 5.2988 155802.50  12958.57  0.0000     0.0000    155802.50  12958.57  ?       ?      126.914 5.2988 0.000000       5.298765  
1 1 1 0   6   10 o 160.071 4.4428 247606.09  13720.83  247322.91  19348.08  247892.50  19460.77  159.918 6.2770 160.101 6.3065 -0.1831818     8.897898  
1 1 1 0   6   11 o 132.519 3.8400 169716.09  9817.19   173281.50  13832.13  166097.30  13935.65  133.853 5.3618 131.038 5.5192 2.815201       7.694822  
1 1 1 0   6   12 o 74.769  2.6972 54051.08   3888.16   45814.77   5454.29   62561.17   5544.20   68.758  4.1266 80.412  3.5791 -11.65453      5.462481  
1 1 1 0   6   13 o 135.382 3.9019 177125.41  10190.97  180552.70  14358.43  173646.20  14466.58  136.633 5.4525 133.984 5.6033 2.649216       7.818328  
1 1 1 0   6   14 o 140.665 4.0183 191215.41  10904.51  195964.50  15366.31  186397.70  15476.90  142.348 5.6006 138.817 5.7858 3.531219       8.052477  
1 1 1 0   6   15 o 136.348 3.9266 179662.20  10328.70  183276.09  14549.11  175990.30  14665.56  137.660 5.4836 134.885 5.6424 2.774963       7.868095  
1 1 1 0   6   16 o 112.187 3.4195 121643.10  7399.84   120365.60  10410.02  122947.90  10520.78  111.543 4.8441 112.735 4.8436 -1.192421      6.850296  
1 1 1 0   6   17 o 60.137  2.4875 34980.74   2882.64   33572.28   4030.93   36455.01   4124.01   58.857  3.5630 61.344  3.4956 -2.487640      4.991395  
1 1 1 0   6   18 o 139.799 4.0070 188869.50  10807.07  188518.09  15224.13  189226.30  15343.57  139.611 5.6583 139.872 5.6921 -0.2610474     8.025963  
1 1 1 0   6   19 o 92.673  3.0522 83018.37   5455.00   84650.61   7660.67   81339.39   7769.54   93.533  4.2521 91.675  4.4013 1.858482       6.119849  
1 1 1 0   6   20 o 60.072  2.5086 34905.62   2903.80   37383.93   4059.64   32309.26   4155.21   62.129  3.3964 57.723  3.7477 4.405869       5.057755  
1 1 1 0   6   21 o 40.765  3.2774 16149.90   2558.41   0.0000     0.0000    16149.90   2558.41   ?       ?      40.765  3.2774 0.000000       3.277385  
1 1 1 0   6   22 o 58.486  3.5029 33147.66   3938.30   33147.66   3938.30   0.0000     0.0000    58.486  3.5029 ?       ?      0.000000       3.502875  
1 1 1 0   6   23 o 43.278  2.3161 18137.46   1928.76   15942.62   2685.59   20475.48   2771.80   40.485  3.4683 45.941  3.1431 -5.456474      4.680603  
1 1 1 0   6   24 o 20.644  2.2644 4164.82    887.994   4333.76    1229.29   3980.47    1284.13   20.955  3.1338 20.020  3.4457 0.9348621      4.657623  
1 1 1 0   6   25 o 43.442  2.3328 18275.43   1949.93   18532.62   2709.58   17999.15   2808.32   43.690  3.2343 43.040  3.4064 0.6501884      4.697287  
1 1 1 0   7   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   7   1  o 180.026 6.9365 313411.00  24070.90  0.0000     0.0000    313411.00  24070.90  ?       ?      180.026 6.9365 0.000000       6.936509  
1 1 1 0   7   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   7   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   7   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   7   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   7   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   7   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   7   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   7   9  o 77.402  2.8002 57925.08   4178.81   53876.89   5847.31   62150.89   5974.21   74.585  4.0750 80.134  3.8719 -5.548653      5.621100  
1 1 1 0   7   10 o 43.153  2.2920 18031.74   1903.25   15926.46   2661.10   20236.39   2723.17   40.467  3.4376 45.674  3.1058 -5.206806      4.632839  
1 1 1 0   7   11 o 22.507  2.1328 4935.44    915.972   3445.80    1278.72   6505.33    1312.71   18.563  3.6969 25.818  2.6713 -7.254820      4.561017  
1 1 1 0   7   12 o 295.672 7.6256 844715.38  43506.20  828036.31  61475.14  861450.88  61579.09  292.633 10.897 298.495 10.700 -5.861237      15.27175  
1 1 1 0   7   13 f 199.203 5.3530 383448.19  20574.47  392665.00  29047.01  374168.00  29146.65  201.517 7.4767 196.699 7.6877 4.818436       10.72389  
1 1 1 0   7   14 o 22.085  2.1584 4754.90    908.840   5177.57    1261.96   4299.44    1309.97   22.973  2.9096 20.836  3.3705 2.136515       4.452679  
1 1 1 0   7   15 o 74.886  2.7366 54222.79   3951.03   49478.64   5548.20   59104.15   5627.87   71.469  4.0362 78.147  3.7399 -6.678032      5.502552  
1 1 1 0   7   16 f 233.186 6.1447 525418.31  27647.16  529460.62  39045.00  521353.59  39153.19  234.002 8.6550 232.198 8.7469 1.804337       12.30517  
1 1 1 0   7   17 o 68.263  2.6360 45062.13   3468.49   44824.41   4867.17   45307.42   4944.10   68.031  3.7187 68.396  3.7575 -0.3645172     5.286544  
1 1 1 0   7   18 o 36.267  2.2317 12748.82   1555.48   12273.61   2171.83   13249.30   2228.83   35.508  3.2015 36.907  3.1573 -1.399216      4.496485  
1 1 1 0   7   19 o 53.124  2.4233 27307.18   2479.62   27956.29   3468.15   26628.37   3546.58   53.702  3.3609 52.395  3.5255 1.306873       4.870856  
1 1 1 0   7   20 o 42.495  2.3072 17488.78   1886.36   16633.18   2624.45   18403.21   2713.19   41.371  3.3124 43.535  3.2505 -2.163708      4.640945  
1 1 1 0   7   21 f 56.961  2.4969 31389.71   2740.03   34151.44   3833.39   28504.76   3917.97   59.376  3.3567 54.202  3.7664 5.174427       5.045138  
1 1 1 0   7   22 f 43.984  2.3394 18733.68   1979.98   16513.16   2753.41   21111.52   2849.28   41.206  3.4929 46.650  3.1817 -5.444046      4.724799  
1 1 1 0   7   23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   7   24 o 105.890 4.7079 108483.40  9603.26   108483.40  9603.26   0.0000     0.0000    105.890 4.7079 ?       ?      0.000000       4.707856  
1 1 1 0   7   25 o 30.131  2.2792 8816.89    1316.45   10940.16   1835.75   6568.98    1888.87   33.538  2.8616 25.791  3.9152 7.747442       4.849536  
1 1 1 0   8   0  o 157.612 4.3838 240057.20  13330.51  249274.41  18865.04  230865.09  18839.36  160.556 6.0952 154.495 6.3276 6.060547       8.785839  
1 1 1 0   8   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   8   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   8   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   8   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   8   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   8   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   8   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   8   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   8   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   8   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   8   11 o 132.709 5.5018 170350.91  14069.91  170350.91  14069.91  0.0000     0.0000    132.709 5.5018 ?       ?      0.000000       5.501804  
1 1 1 0   8   12 o 60.770  2.5580 35722.73   2995.28   30975.75   4180.80   40728.80   4293.38   56.507  3.8542 64.855  3.4402 -8.347485      5.166227  
1 1 1 0   8   13 o 60.295  2.5432 35167.48   2954.74   30340.77   4128.58   40235.50   4230.53   55.923  3.8462 64.461  3.4105 -8.538357      5.140515  
1 1 1 0   8   14 o 188.570 5.1225 343608.59  18637.35  344997.50  26291.36  342205.69  26423.51  188.882 7.2209 188.113 7.2873 0.7694702      10.25895  
1 1 1 0   8   15 o 48.639  2.3813 22898.14   2230.03   20724.98   3117.88   25174.23   3190.86   46.194  3.5215 50.956  3.2596 -4.761181      4.798561  
1 1 1 0   8   16 o 47.742  2.3739 22063.21   2181.83   22084.99   3051.16   22040.42   3121.20   47.708  3.3326 47.654  3.4141 0.5416870E-01  4.771006  
1 1 1 0   8   17 o 118.883 3.5999 136596.00  8255.34   141107.00  11621.99  132002.00  11728.36  120.782 4.9933 116.804 5.2125 3.978180       7.218218  
1 1 1 0   8   18 o 86.506  2.9708 72344.87   4955.77   70227.22   6961.15   74521.18   7056.88   85.175  4.2453 87.750  4.1762 -2.574936      5.955105  
1 1 1 0   8   19 o 34.354  2.2790 11446.06   1503.46   9410.69    2072.82   13705.53   2183.96   31.019  3.5225 37.552  3.0374 -6.532808      4.651230  
1 1 1 0   8   20 o 26.926  2.2922 7051.40    1180.63   5365.60    1617.92   8971.51    1726.70   23.283  3.7237 30.335  2.9861 -7.052034      4.773148  
1 1 1 0   8   21 o 83.169  4.1235 66955.45   6602.42   66955.45   6602.42   0.0000     0.0000    83.169  4.1235 ?       ?      0.000000       4.123538  
1 1 1 0   8   22 o 91.434  3.0817 80818.51   5433.92   75380.28   7626.69   86425.45   7744.11   88.240  4.4902 94.511  4.2538 -6.270424      6.185212  
1 1 1 0   8   23 o 48.007  2.4341 22311.25   2249.35   19634.54   3133.82   25155.68   3230.51   44.946  3.6416 50.934  3.3020 -5.988102      4.915730  
1 1 1 0   8   24 o 58.324  2.5688 32910.91   2886.32   29613.99   4024.46   36402.91   4141.81   55.249  3.7949 61.299  3.5134 -6.050095      5.171558  
1 1 1 0   9   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   9   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   9   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   9   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   9   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   9   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   9   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   9   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   9   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   9   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   9   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   9   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   9   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   9   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   9   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   9   15 o 51.700  3.4817 25926.37   3455.93   25926.37   3455.93   0.0000     0.0000    51.700  3.4817 ?       ?      0.000000       3.481658  
1 1 1 0   9   16 o 65.492  3.7464 41552.04   4718.58   41552.04   4718.58   0.0000     0.0000    65.492  3.7464 ?       ?      0.000000       3.746369  
1 1 1 0   9   17 o 68.159  3.8031 44998.06   4986.11   44998.06   4986.11   0.0000     0.0000    68.159  3.8031 ?       ?      0.000000       3.803085  
1 1 1 0   9   18 o 7.7677  2.7345 507.749    509.342   507.749    509.342   0.0000     0.0000    7.7677  2.7345 ?       ?      0.000000       2.734465  
1 1 1 0   9   19 f 42.986  3.3602 17951.50   2767.32   17951.50   2767.32   0.0000     0.0000    42.986  3.3602 ?       ?      0.000000       3.360192  
1 1 1 0   9   20 o 55.570  3.5679 29940.85   3808.74   29940.85   3808.74   0.0000     0.0000    55.570  3.5679 ?       ?      0.000000       3.567911  
1 1 1 0   9   21 o 23.826  2.2321 5529.54    1015.08   5529.54    1015.08   0.0000     0.0000    23.826  2.2321 ?       ?      0.000000       2.232078  
1 1 1 0   9   22 o 55.895  2.4882 30227.48   2679.09   30227.48   2679.09   0.0000     0.0000    55.895  2.4882 ?       ?      0.000000       2.488151  
1 1 1 0   9   23 o 75.935  2.7978 55753.73   4095.93   55753.73   4095.93   0.0000     0.0000    75.935  2.7978 ?       ?      0.000000       2.797845  
1 1 1 0   10  0  o 64.436  2.5473 40155.12   3163.65   40498.96   4478.23   39812.55   4469.92   64.662  3.6004 64.109  3.6252 0.5534210      5.109236  
1 1 1 0   10  1  o 264.299 6.8748 674972.12  35060.25  628506.19  49566.36  721499.31  49599.02  254.927 10.088 273.187 9.4153 -18.26059      13.79902  
1 1 1 0   10  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   10  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  0  o 213.150 8.0263 439325.81  32980.15  439325.81  32980.15  0.0000     0.0000    213.150 8.0263 ?       ?      0.000000       8.026268  
1 1 1 0   11  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   11  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  0  o 242.285 9.0010 567612.12  42042.67  0.0000     0.0000    567612.12  42042.67  ?       ?      242.285 9.0010 0.000000       9.000979  
1 1 1 0   12  1  f 61.769  2.5358 36904.19   3018.52   28955.47   4259.95   44919.55   4277.77   54.609  4.0686 68.127  3.2608 -13.51836      5.214062  
1 1 1 0   12  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   12  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   13  0  o 44.549  2.3064 19214.78   1977.50   19905.00   2790.55   18518.53   2802.71   45.289  3.2114 43.665  3.3492 1.624336       4.640099  
1 1 1 0   13  1  o 64.204  2.5811 39868.46   3193.90   36611.79   4512.83   43136.77   4520.88   61.457  3.8212 66.745  3.5197 -5.288139      5.195207  
1 1 1 0   13  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   13  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   13  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   13  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   13  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   13  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   13  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   13  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   13  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   13  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   13  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   13  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   13  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   13  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   13  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   13  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   13  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   13  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   13  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   14  0  o 60.137  2.5133 34981.78   2912.39   36315.00   4106.43   33632.44   4131.18   61.227  3.4873 58.904  3.6495 2.322208       5.047820  
1 1 1 0   14  1  o 37.775  3.2131 13878.59   2321.79   0.0000     0.0000    13878.59   2321.79   ?       ?      37.775  3.2131 0.000000       3.213098  
1 1 1 0   14  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   14  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   14  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   14  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   14  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   14  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   14  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   14  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   14  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   14  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   14  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   14  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   14  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   14  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   14  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   14  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   14  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   14  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   15  0  o 92.158  3.0559 82099.85   5431.23   74511.34   7672.09   89723.38   7689.77   87.726  4.5440 96.306  4.1443 -8.579277      6.150038  
1 1 1 0   15  1  o 92.563  3.0787 82823.89   5495.78   86277.38   7774.59   79374.64   7769.82   94.429  4.2744 90.556  4.4566 3.873039       6.175049  
1 1 1 0   15  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   15  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   15  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   15  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   15  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   15  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   15  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   15  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   15  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   15  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   15  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   15  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   15  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   15  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   15  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   15  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   15  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   16  0  o 43.941  2.3227 18696.26   1964.03   13900.19   2775.50   23506.62   2779.63   37.744  3.8621 49.252  2.9357 -11.50807      4.851170  
1 1 1 0   16  1  o 98.305  3.2044 93413.63   6075.31   94917.84   8602.12   91916.63   8581.49   99.043  4.5091 97.459  4.5722 1.584648       6.421624  
1 1 1 0   16  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   16  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   16  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   16  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   16  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   16  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   16  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   16  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   16  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   16  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   16  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   16  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   16  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   16  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   16  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   17  0  o 44.575  2.3354 19238.27   2003.35   15832.07   2830.12   22659.20   2836.23   40.325  3.6745 48.346  3.0534 -8.020802      4.777518  
1 1 1 0   17  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   17  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   17  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   17  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   17  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   17  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   17  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   17  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   17  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   17  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   17  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   17  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   17  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   17  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   17  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   18  0  o 51.274  2.4265 25442.41   2395.88   25388.24   3393.26   25496.26   3383.32   51.160  3.4547 51.270  3.4369 -0.1104126     4.873116  
1 1 1 0   18  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   18  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   18  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   18  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   18  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   18  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   18  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   18  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   18  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   18  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   18  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   18  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   18  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   18  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   19  0  o 22.332  2.2303 4863.74    949.036   5639.57    1349.72   4105.11    1334.68   23.983  2.9781 20.327  3.5279 3.656315       4.616839  
1 1 1 0   19  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   19  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   19  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   19  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   19  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   19  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   19  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   19  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   19  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   19  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   19  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   19  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   19  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   20  0  o 51.845  3.4889 26072.21   3472.92   0.0000     0.0000    26072.21   3472.92   ?       ?      51.845  3.4889 0.000000       3.488940  
1 1 1 0   20  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   20  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   20  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   20  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   20  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   20  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   20  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   20  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   20  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   20  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   20  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   21  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   21  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   21  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   21  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   21  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   21  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   21  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   21  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   21  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   21  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   21  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   22  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   22  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   22  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   22  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   22  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   22  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   22  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   22  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   22  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   23  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   23  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   23  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   23  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   23  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   23  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   23  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   24  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   24  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   24  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   24  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   24  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   25  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   25  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 0   25  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -28 7  o 9.3939  2.8192 858.992    552.134   1166.80    937.826   695.704    683.060   11.271  3.7155 9.0485  3.1681 2.222525       4.882793  
1 1 1 1   -28 8  o 5.1085  2.2060 -52.0160   397.504   291.388    810.929   -160.6257  456.052   8.2583  3.3211 5.1917  2.2988 3.066565       4.039077  
1 1 1 1   -28 9  o 7.8503  2.5989 563.728    458.679   274.793    903.050   664.186    532.479   8.5905  3.4867 8.5001  2.7996 0.9041214E-01  4.471515  
1 1 1 1   -28 10 o 9.6486  3.0738 878.789    645.076   1812.16    1200.49   499.883    764.886   13.685  4.1679 8.6727  3.3005 5.012610       5.316443  
1 1 1 1   -28 11 o 9.6383  2.9524 896.497    601.258   247.027    941.255   1344.18    781.476   8.6758  3.5453 11.658  3.3146 -2.981948      4.853411  
1 1 1 1   -28 12 o 11.859  2.6554 1411.96    592.959   1171.30    842.436   1648.25    834.757   11.109  3.5095 12.829  3.3379 -1.720062      4.843348  
1 1 1 1   -28 13 o 21.974  2.4484 4720.16    1021.36   2844.27    1380.28   6990.35    1518.43   16.837  4.2463 26.739  2.9917 -9.902115      5.194322  
1 1 1 1   -28 14 o 19.725  2.4540 3815.10    914.675   3881.98    1370.78   3761.43    1228.05   19.726  3.7351 19.455  3.3918 0.2705746      5.045290  
1 1 1 1   -28 15 o 6.6235  2.6424 206.511    509.130   353.535    992.698   154.034    593.072   9.1294  3.6734 6.8818  2.8134 2.247622       4.626997  
1 1 1 1   -28 16 o 6.9149  2.6863 282.736    514.001   476.948    972.927   207.544    605.380   9.3632  3.6788 7.1046  2.8651 2.258637       4.662857  
1 1 1 1   -28 17 o 6.7441  2.6558 242.781    508.078   377.298    969.923   191.911    596.461   9.1022  3.6418 7.0134  2.8383 2.088772       4.617239  
1 1 1 1   -27 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -27 3  o 20.489  2.5652 4117.14    992.830   5567.66    1459.28   2867.08    1354.70   23.791  3.2619 16.898  4.1756 6.892538       5.298697  
1 1 1 1   -27 4  o 9.2975  2.9228 822.914    584.987   1123.41    990.001   661.709    725.117   11.243  3.8193 9.0580  3.2549 2.184818       5.018074  
1 1 1 1   -27 5  o 32.295  3.3681 10180.43   2069.80   10180.43   2069.80   0.0000     0.0000    32.295  3.3681 ?       ?      0.000000       3.368121  
1 1 1 1   -27 6  o 31.519  2.3368 9645.62    1412.30   13606.60   2056.12   6107.57    1943.25   37.429  2.8664 24.807  4.2063 12.62160       5.090112  
1 1 1 1   -27 7  o 28.528  2.3007 7909.44    1256.80   10769.45   1821.77   5312.14    1736.09   33.273  2.8629 23.120  4.0350 10.15358       4.947490  
1 1 1 1   -27 8  o 8.3960  2.8355 631.051    545.623   1228.00    924.579   312.074    675.856   11.446  3.6834 7.7452  3.0590 3.701272       4.788023  
1 1 1 1   -27 9  o 45.600  2.4252 20135.09   2128.06   25444.81   3086.93   15326.34   2937.69   51.238  3.1347 39.650  3.8863 11.58757       4.992979  
1 1 1 1   -27 10 o 13.605  2.5246 1844.90    638.910   2339.95    911.006   1365.73    896.284   15.282  3.1900 11.869  3.5985 3.413261       4.808878  
1 1 1 1   -27 11 o 4.3217  1.9703 -241.3857  363.562   -240.9948  409.763   -242.8317  788.146   4.6650  2.1130 6.8956  3.0390 -2.230666      3.701440  
1 1 1 1   -27 12 o 21.383  2.2762 4465.00    925.532   4161.36    1314.60   4763.43    1303.28   20.480  3.4459 21.986  3.1601 -1.505758      4.675552  
1 1 1 1   -27 13 o 12.413  2.9112 1548.06    685.723   1440.31    1160.81   1605.81    849.854   12.528  4.1338 12.681  3.4006 -0.1527710     5.352856  
1 1 1 1   -27 14 o 10.924  3.0701 1183.21    674.434   2067.12    1153.00   723.475    831.530   14.422  4.0000 9.5884  3.4802 4.833277       5.302064  
1 1 1 1   -27 15 o 33.283  2.3317 10748.89   1489.22   11996.68   2190.58   9676.63    2030.67   35.096  3.2696 31.474  3.3945 3.621767       4.713068  
1 1 1 1   -27 16 o 16.887  2.6587 2820.71    838.436   3259.50    1321.00   2524.71    1084.99   18.025  3.9077 15.854  3.6230 2.170910       5.328857  
1 1 1 1   -27 17 o 11.166  3.0207 1243.63    666.997   1718.74    1117.98   981.049    831.117   13.303  4.0160 10.429  3.4994 2.873837       5.326732  
1 1 1 1   -27 18 o 33.952  2.3361 11183.65   1522.40   12706.60   2220.98   9833.87    2090.90   36.133  3.2164 31.723  3.4694 4.409269       4.730966  
1 1 1 1   -27 19 o 34.442  2.0641 11495.74   1366.62   13817.03   1811.23   8427.29    2082.42   37.745  2.4988 29.302  3.7671 8.443327       4.520494  
1 1 1 1   -27 20 o 23.762  2.4799 5511.32    1121.26   6950.58    1697.49   4397.26    1493.44   26.616  3.3784 21.014  3.8207 5.601805       5.100123  
1 1 1 1   -27 21 o 7.6915  2.9503 377.553    614.337   1212.18    1116.24   14.894     735.799   11.781  4.0540 7.2133  3.0549 4.567820       5.076178  
1 1 1 1   -26 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -26 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -26 2  o 18.476  3.3869 3400.43    1163.95   3400.43    1163.95   0.0000     0.0000    18.476  3.3869 ?       ?      0.000000       3.386897  
1 1 1 1   -26 3  o 13.221  2.9812 1755.38    742.978   2252.74    1188.70   1436.50    951.809   15.018  4.0194 12.185  3.7112 2.833197       5.470698  
1 1 1 1   -26 4  o 17.776  2.5391 3112.99    846.919   4000.15    1268.78   2400.04    1137.41   20.078  3.3930 15.461  3.8294 4.616498       5.116325  
1 1 1 1   -26 5  o 38.521  3.3704 14437.75   2482.03   14437.75   2482.03   0.0000     0.0000    38.521  3.3704 ?       ?      0.000000       3.370362  
1 1 1 1   -26 6  o 28.311  2.3218 7791.40    1258.28   10335.23   1846.27   5585.09    1719.43   32.581  2.9668 23.742  3.8843 8.839270       4.887654  
1 1 1 1   -26 7  o 5.8293  2.3724 120.694    419.404   114.121    868.732   122.692    478.913   8.0598  3.3603 6.1785  2.5273 1.881303       4.204612  
1 1 1 1   -26 8  o 21.200  2.4813 4399.36    996.692   5050.17    1562.22   3952.62    1294.34   22.574  3.7125 19.942  3.4878 2.631725       5.093846  
1 1 1 1   -26 9  o 25.653  2.2363 6402.57    1096.80   5397.18    1560.97   7382.95    1541.42   23.374  3.5712 27.494  2.9491 -4.119375      4.631477  
1 1 1 1   -26 10 o 23.354  2.2236 5314.12    990.793   5037.09    1401.99   5590.51    1400.40   22.601  3.3103 23.860  3.1134 -1.259295      4.544324  
1 1 1 1   -26 11 o 31.075  2.2642 9374.00    1349.47   8533.55    1950.61   10145.51   1868.89   29.523  3.4886 32.272  3.0343 -2.749353      4.623517  
1 1 1 1   -26 12 o 5.7841  2.4062 64.971     444.025   23.449     931.541   77.178     505.097   8.1262  3.4392 6.1792  2.5681 1.946994       4.292231  
1 1 1 1   -26 13 o 10.772  3.0097 1151.65    650.155   1630.94    1119.73   907.872    798.554   13.034  4.0356 10.103  3.4302 2.930833       5.296414  
1 1 1 1   -26 14 o 27.012  2.3535 7099.17    1215.47   8069.94    1817.69   6314.00    1634.71   28.716  3.3400 25.341  3.4281 3.374430       4.786180  
1 1 1 1   -26 15 o 11.709  2.9478 1375.59    666.002   843.685    1135.94   1654.20    822.131   10.826  4.0435 12.846  3.2974 -2.019858      5.217520  
1 1 1 1   -26 16 o 36.389  2.3671 12840.42   1654.47   17504.78   2428.12   8798.08    2260.43   42.473  2.9791 29.918  4.0134 12.55498       4.998273  
1 1 1 1   -26 17 o 7.7937  2.8528 467.003    560.473   -118.7615  1019.89   720.440    670.852   8.2114  3.5397 9.1033  3.1424 -0.8918886     4.733336  
1 1 1 1   -26 18 o 35.943  2.3487 12528.20   1621.41   15107.45   2356.48   10209.20   2234.43   39.431  3.1199 32.311  3.6444 7.120159       4.797428  
1 1 1 1   -26 19 o 9.0798  3.0339 747.015    624.765   319.199    1097.46   952.138    759.922   9.4372  3.8388 10.170  3.3442 -0.7326059     5.091137  
1 1 1 1   -26 20 o 22.870  2.4976 5110.90    1085.22   5639.97    1642.59   4701.09    1445.68   23.890  3.6781 21.783  3.5594 2.107563       5.118358  
1 1 1 1   -26 21 o 22.375  2.5494 4896.79    1081.96   6107.18    1645.48   3974.87    1436.07   24.903  3.5195 19.949  3.8671 4.953426       5.228864  
1 1 1 1   -26 22 o 7.0984  2.8778 191.118    614.413   379.443    1328.32   139.859    693.003   10.368  4.2211 7.3290  3.0235 3.039477       5.192271  
1 1 1 1   -26 23 o 16.016  2.9832 2557.30    888.797   4191.30    1405.97   1469.66    1147.08   20.523  3.6827 12.590  4.1069 7.932582       5.516224  
1 1 1 1   -25 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -25 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -25 2  o 36.286  2.3665 12767.72   1649.30   13882.79   2332.55   11652.82   2332.36   37.780  3.2279 34.558  3.5450 3.222233       4.794413  
1 1 1 1   -25 3  o 12.255  2.9059 1508.95    677.250   2254.69    1081.64   1028.07    868.584   14.988  3.7472 10.671  3.5774 4.317018       5.180668  
1 1 1 1   -25 4  o 27.688  2.2744 7452.68    1205.46   7022.53    1693.44   7894.54    1716.36   26.759  3.3501 28.416  3.1823 -1.656416      4.620632  
1 1 1 1   -25 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -25 6  o 29.777  2.2822 8611.95    1302.36   12075.47   1887.09   5461.94    1799.66   35.253  2.7947 23.439  4.1265 11.81411       4.983816  
1 1 1 1   -25 7  o 9.1987  2.8557 811.195    560.271   1194.69    901.067   569.478    715.374   11.293  3.6365 8.7167  3.2176 2.576365       4.855588  
1 1 1 1   -25 8  o 4.3860  1.9104 -61.5343   303.358   -228.6549  380.071   231.813    503.548   4.4794  2.0314 6.6830  2.6401 -2.203508      3.331199  
1 1 1 1   -25 9  o 15.495  2.3653 2371.79    685.418   1693.26    962.890   3068.77    975.896   13.066  3.6670 17.585  2.9800 -4.518035      4.725205  
1 1 1 1   -25 10 o 16.426  2.5670 2667.98    787.682   3084.48    1150.53   2300.54    1080.65   17.561  3.5152 15.136  3.7231 2.425104       5.120384  
1 1 1 1   -25 11 o 53.279  2.4736 27469.66   2538.26   35753.61   3677.20   19930.22   3508.07   60.769  3.1440 45.250  4.0574 15.51879       5.132997  
1 1 1 1   -25 12 o 51.340  2.4272 25507.89   2399.65   32083.94   3448.87   19337.03   3340.93   57.558  3.1143 44.578  3.9207 12.98034       5.007031  
1 1 1 1   -25 13 o 11.296  3.0681 1272.32    686.499   2469.22    1145.15   600.870    857.710   15.679  3.8180 9.3010  3.5052 6.378313       5.182994  
1 1 1 1   -25 14 o 10.121  3.0164 999.650    633.748   758.946    1137.28   1108.06    763.235   10.615  4.0281 10.748  3.3325 -0.1329575     5.227890  
1 1 1 1   -25 15 o 27.898  2.4346 7572.72    1298.56   10275.11   1971.39   5501.49    1725.89   32.465  3.1853 23.552  3.9330 8.912336       5.061100  
1 1 1 1   -25 16 o 51.442  2.4596 25611.30   2436.42   34263.52   3513.83   17599.88   3381.21   59.489  3.0689 42.488  4.1746 17.00108       5.181236  
1 1 1 1   -25 17 o 30.136  2.4097 8825.50    1390.72   11195.84   2093.82   6954.28    1860.36   33.897  3.2379 26.578  3.7268 7.318779       4.936852  
1 1 1 1   -25 18 o 31.862  2.3583 9856.22    1440.80   12171.38   2109.39   7831.44    1972.68   35.366  3.1204 28.237  3.7069 7.128996       4.845455  
1 1 1 1   -25 19 o 31.804  2.3377 9819.89    1425.81   12255.71   2122.13   7815.52    1925.04   35.489  3.1284 28.220  3.6153 7.269054       4.780876  
1 1 1 1   -25 20 o 6.7839  2.7040 218.708    532.699   -434.0115  1029.11   457.608    622.599   7.6749  3.4225 7.9984  2.9922 -0.3235464     4.546127  
1 1 1 1   -25 21 o 26.794  1.8546 6965.42    953.714   8831.36    1618.27   5972.45    1180.51   30.111  2.8155 24.744  2.5049 5.367325       3.768550  
1 1 1 1   -25 22 o 29.457  1.8203 8410.44    1030.46   10589.29   1709.57   7167.08    1291.43   33.005  2.7059 27.130  2.4927 5.875175       3.679046  
1 1 1 1   -25 23 o 17.033  2.9110 2880.47    923.174   4682.75    1450.19   1652.46    1197.06   21.736  3.5791 13.207  4.1849 8.528999       5.506662  
1 1 1 1   -25 24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -24 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -24 1  o 28.749  3.3126 8086.57    1805.55   0.0000     0.0000    8086.57    1805.55   ?       ?      28.749  3.3126 0.000000       3.312568  
1 1 1 1   -24 2  o 42.472  3.3571 17526.80   2731.15   0.0000     0.0000    17526.80   2731.15   ?       ?      42.472  3.3571 0.000000       3.357066  
1 1 1 1   -24 3  o 26.627  2.3064 6897.70    1174.33   8672.05    1683.38   5215.68    1639.00   29.821  2.9621 22.932  3.8364 6.889906       4.846825  
1 1 1 1   -24 4  o 19.279  2.2952 3639.96    837.823   2969.24    1179.42   4323.21    1190.38   17.209  3.6614 20.943  3.0313 -3.733591      4.753346  
1 1 1 1   -24 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -24 6  o 36.941  2.3298 13229.29   1653.66   17138.66   2409.70   9749.39    2273.49   42.024  2.9887 31.546  3.8088 10.47728       4.841394  
1 1 1 1   -24 7  o 24.489  2.2602 5840.23    1056.86   5560.75    1545.14   6085.93    1448.77   23.747  3.4718 24.916  3.0761 -1.169050      4.638483  
1 1 1 1   -24 8  o 46.835  2.3408 21233.67   2110.47   19982.11   2998.84   22461.83   2970.68   45.360  3.4492 48.123  3.2149 -2.763786      4.715177  
1 1 1 1   -24 9  o 20.656  2.3273 4172.40    912.256   4980.96    1345.00   3483.53    1241.46   22.489  3.1860 18.682  3.5711 3.806944       4.785750  
1 1 1 1   -24 10 o 40.689  2.3392 16039.12   1830.36   22312.28   2644.09   10266.90   2536.32   47.984  2.8664 32.342  4.1567 15.64216       5.049218  
1 1 1 1   -24 11 o 49.357  2.3969 23578.48   2277.88   28534.03   3274.57   18932.21   3170.74   54.270  3.1378 44.120  3.7570 10.15002       4.895010  
1 1 1 1   -24 12 o 6.8898  2.7026 261.578    524.388   500.978    1023.84   176.443    610.550   9.6028  3.7735 7.0356  2.8627 2.567181       4.736512  
1 1 1 1   -24 13 o 49.115  2.4277 23349.73   2295.56   32978.99   3317.86   14507.36   3179.40   58.367  2.9531 38.516  4.3504 19.85042       5.258050  
1 1 1 1   -24 14 o 23.258  2.4971 5283.72    1104.07   6851.96    1716.16   4176.31    1442.14   26.415  3.4463 20.471  3.7873 5.943895       5.120596  
1 1 1 1   -24 15 o 33.615  2.3985 10966.77   1546.81   16496.61   2301.63   6412.07    2088.86   41.231  2.9093 25.403  4.4183 15.82773       5.290083  
1 1 1 1   -24 16 o 30.695  2.3949 9153.16    1408.44   11600.58   2114.70   7202.03    1888.15   34.512  3.2096 27.058  3.7110 7.453922       4.906468  
1 1 1 1   -24 17 o 38.242  2.1171 14165.09   1557.49   16448.94   2093.85   11336.24   2330.33   41.188  2.6463 34.075  3.5954 7.113789       4.464293  
1 1 1 1   -24 18 o 26.091  2.3763 6627.88    1184.22   6331.64    1776.67   6864.71    1588.56   25.334  3.7440 26.474  3.1700 -1.139797      4.905753  
1 1 1 1   -24 19 o 49.005  2.4129 23245.31   2276.52   27351.55   3261.41   19343.62   3179.14   53.126  3.1936 44.603  3.7248 8.523514       4.906407  
1 1 1 1   -24 20 o 56.133  2.2299 30473.42   2412.49   36117.30   3187.70   22907.05   3690.89   61.099  2.7083 48.544  3.9717 12.55460       4.807204  
1 1 1 1   -24 21 o 23.001  3.5129 5226.13    1511.00   5226.13    1511.00   0.0000     0.0000    23.001  3.5129 ?       ?      0.000000       3.512869  
1 1 1 1   -24 22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -24 23 o 5.9184  2.7494 -686.6219  756.038   0.0000     0.0000    -686.6219  756.038   ?       ?      5.9184  2.7494 0.000000       2.749388  
1 1 1 1   -24 24 o 13.252  3.3874 1760.85    870.131   2257.93    1309.65   1368.03    1164.25   15.107  4.2895 12.326  4.1419 2.781027       5.962791  
1 1 1 1   -24 25 o 18.346  2.8748 3328.48    985.116   3768.94    1420.78   2920.66    1367.10   19.408  3.9258 17.054  4.1832 2.353817       5.736797  
1 1 1 1   -24 26 o 11.285  3.3616 1243.12    787.238   331.864    1151.36   2043.16    1078.82   9.6596  3.9309 14.303  3.8296 -4.643037      5.487996  
1 1 1 1   -23 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -23 1  o 5.5310  2.2055 144.786    354.505   -13.7173   587.968   235.316    444.357   6.3787  2.7172 6.3944  2.4938 -0.1563501E-01 3.688152  
1 1 1 1   -23 2  o 48.055  3.4789 22415.76   3206.77   22415.76   3206.77   0.0000     0.0000    48.055  3.4789 ?       ?      0.000000       3.478937  
1 1 1 1   -23 3  o 69.064  2.6737 46127.31   3559.36   50502.77   5051.34   41812.45   5016.24   72.229  3.6330 65.684  3.9730 6.544525       5.383656  
1 1 1 1   -23 4  o 35.462  2.2617 12192.32   1540.84   14039.90   2199.36   10411.35   2159.35   38.011  3.0209 32.652  3.4779 5.359924       4.606696  
1 1 1 1   -23 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -23 6  o 44.879  2.3361 19501.53   2017.74   22678.08   2882.15   16448.17   2825.71   48.363  3.1022 41.115  3.5948 7.247349       4.748324  
1 1 1 1   -23 7  o 11.436  2.5339 1312.91    544.901   1269.43    740.065   1364.38    805.272   11.331  3.2269 11.757  3.3719 -0.4258366     4.667151  
1 1 1 1   -23 8  o 8.9800  2.6497 789.665    491.000   391.872    781.076   1049.56    631.339   8.4151  3.2992 10.326  2.9930 -1.910536      4.454515  
1 1 1 1   -23 9  o 20.756  2.4500 4217.95    963.159   6799.11    1465.37   2254.69    1278.00   26.374  2.9262 15.075  4.2225 11.29854       5.137326  
1 1 1 1   -23 10 o 53.714  2.4415 27917.48   2526.07   33932.65   3611.13   22153.61   3534.89   59.195  3.1704 47.742  3.8670 11.45308       5.000511  
1 1 1 1   -23 11 o 43.213  2.3565 18085.38   1959.15   24597.59   2838.22   12158.34   2707.70   50.386  2.9294 35.252  4.0508 15.13395       4.999006  
1 1 1 1   -23 12 o 38.500  2.3587 14366.75   1745.35   20733.67   2561.54   8849.33    2384.55   46.248  2.8823 29.977  4.2370 16.27168       5.124427  
1 1 1 1   -23 13 o 42.396  2.3715 17410.36   1933.96   23281.79   2820.43   12199.82   2656.96   49.012  2.9941 35.323  3.9632 13.68840       4.966997  
1 1 1 1   -23 14 o 44.318  2.3795 19019.69   2029.09   23849.12   2949.47   14680.32   2795.82   49.601  3.0945 38.808  3.7782 10.79344       4.883739  
1 1 1 1   -23 15 o 40.529  2.1240 15904.82   1656.64   27569.37   2940.73   10482.11   2005.07   53.357  2.8644 32.791  3.2072 20.56548       4.300088  
1 1 1 1   -23 16 o 19.078  2.7355 3586.25    979.049   5839.42    1581.86   2187.21    1246.48   24.348  3.4615 14.852  4.1736 9.495697       5.422322  
1 1 1 1   -23 17 o 37.089  2.3867 13337.95   1700.46   19132.13   2512.53   8440.88    2309.85   44.415  2.9459 29.267  4.2075 15.14764       5.136244  
1 1 1 1   -23 18 o 21.593  2.6050 4567.66    1064.36   6079.69    1703.37   3599.15    1363.27   24.826  3.6627 18.964  3.8540 5.862494       5.316857  
1 1 1 1   -23 19 o 73.676  3.8673 52559.21   5483.36   52559.21   5483.36   0.0000     0.0000    73.676  3.8673 ?       ?      0.000000       3.867349  
1 1 1 1   -23 20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -23 21 o 28.738  2.2851 8025.30    1257.78   10132.32   1709.45   5538.08    1857.28   32.275  2.7694 23.591  4.2322 8.683878       5.057726  
1 1 1 1   -23 22 o 19.606  2.7171 3782.73    1001.18   4409.17    1423.20   3169.03    1408.67   21.070  3.6285 17.760  4.1775 3.309523       5.533311  
1 1 1 1   -23 23 o 7.8192  3.1973 197.949    766.179   733.759    1319.76   -74.4428   940.989   11.098  4.3063 7.9596  3.4152 3.138250       5.496173  
1 1 1 1   -23 24 o 49.826  2.4413 24030.22   2341.96   25903.60   3308.58   22148.98   3315.51   51.687  3.3324 47.756  3.6219 3.930378       4.921686  
1 1 1 1   -23 25 o 12.173  3.3958 1471.28    828.384   1986.55    1220.68   1031.42    1127.84   14.229  4.1724 11.303  4.0596 2.926497       5.821491  
1 1 1 1   -23 26 o 22.246  2.6547 4846.65    1118.01   5249.13    1607.71   4469.75    1555.78   23.020  3.7450 21.174  3.9499 1.845825       5.443097  
1 1 1 1   -23 27 o 26.596  2.8539 6908.80    1442.94   0.0000     0.0000    6908.80    1442.94   ?       ?      26.596  2.8539 0.000000       2.853909  
1 1 1 1   -22 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -22 1  o 61.187  2.5912 36215.61   3055.01   48741.49   4367.39   24214.18   4274.98   70.976  3.1945 49.875  4.4862 21.10051       5.507323  
1 1 1 1   -22 2  o 73.446  2.7485 52160.33   3891.55   58485.07   5524.84   45932.45   5482.37   77.738  3.6906 68.845  4.1426 8.892647       5.548160  
1 1 1 1   -22 3  o 58.005  2.5014 32548.54   2795.44   36873.03   3976.65   28323.94   3930.45   61.704  3.3497 54.027  3.7911 7.677376       5.058949  
1 1 1 1   -22 4  o 25.546  2.2318 6349.76    1090.02   7185.87    1557.91   5547.92    1525.64   27.111  3.0271 23.725  3.4291 3.386213       4.574101  
1 1 1 1   -22 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -22 6  o 58.694  2.4933 33324.67   2819.76   32275.09   4014.01   34347.23   3961.99   57.701  3.6204 59.541  3.4606 -1.840019      5.008300  
1 1 1 1   -22 7  o 34.776  2.2558 11726.95   1506.82   11916.21   2159.69   11547.43   2103.38   34.980  3.2336 34.433  3.1997 0.5470619      4.549065  
1 1 1 1   -22 8  o 34.857  2.2866 11782.98   1530.76   14942.15   2233.74   8985.68    2101.91   39.225  2.9708 30.284  3.6686 8.941072       4.720681  
1 1 1 1   -22 9  o 50.224  2.3945 24412.25   2315.78   31312.17   3324.13   17905.56   3228.02   56.864  3.0380 42.881  3.9421 13.98287       4.976878  
1 1 1 1   -22 10 o 19.179  2.6781 3620.67    964.921   4798.93    1608.31   2958.04    1206.10   21.961  3.9369 17.170  3.7432 4.790487       5.432349  
1 1 1 1   -22 11 o 103.369 3.2502 103278.30  6480.18   135631.00  9200.73   71432.16   9128.42   118.448 4.0281 85.831  5.5366 32.61701       6.846843  
1 1 1 1   -22 12 o 26.123  2.4419 6646.86    1217.64   10586.39   1862.38   3705.51    1609.23   32.979  2.9555 19.206  4.4291 13.77282       5.324587  
1 1 1 1   -22 13 o 61.304  2.5499 36352.28   3012.24   50035.12   4318.09   23382.36   4204.09   71.917  3.1165 49.003  4.4923 22.91328       5.467475  
1 1 1 1   -22 14 o 51.257  2.1259 25412.79   2099.85   31479.36   2774.12   17273.08   3213.35   57.041  2.5246 42.105  3.9998 14.93607       4.729848  
1 1 1 1   -22 15 o 32.287  2.3950 10121.51   1482.72   15865.25   2223.87   5525.00    1989.42   40.433  2.8666 23.522  4.5440 16.91110       5.372662  
1 1 1 1   -22 16 o 13.262  3.0056 1766.38    751.941   2167.18    1345.45   1584.33    906.770   14.875  4.3855 12.644  3.5621 2.230676       5.649930  
1 1 1 1   -22 17 o 31.980  3.5656 9997.92    2164.69   9997.92    2164.69   0.0000     0.0000    31.980  3.5656 ?       ?      0.000000       3.565627  
1 1 1 1   -22 18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -22 19 o 65.029  2.6131 40899.37   3274.93   51678.89   4679.60   30552.38   4584.75   73.082  3.3244 56.088  4.2646 16.99345       5.407278  
1 1 1 1   -22 20 o 39.667  2.0762 15234.88   1584.93   16069.88   2037.71   13956.11   2521.73   40.712  2.6054 37.857  3.4884 2.854656       4.354010  
1 1 1 1   -22 21 o 50.217  2.1567 24394.62   2086.68   25252.90   2724.66   23177.13   3245.13   51.064  2.7733 48.870  3.4608 2.194012       4.434913  
1 1 1 1   -22 22 o 45.417  2.1268 19961.58   1860.25   19817.10   2391.98   20182.70   2959.21   45.219  2.7522 45.593  3.3850 -0.3741608     4.362640  
1 1 1 1   -22 23 o 10.963  3.3976 1153.14    793.443   1232.69    1188.96   1089.27    1065.38   11.997  4.1812 11.313  3.9569 0.6848650      5.756654  
1 1 1 1   -22 24 o 31.470  2.0984 9605.66    1268.00   11020.52   2117.04   8814.13    1583.45   33.621  3.3031 30.087  2.7558 3.534597       4.301713  
1 1 1 1   -22 25 o 27.213  2.4985 7210.86    1298.40   8098.75    1863.00   6372.27    1810.54   28.758  3.4215 25.408  3.8069 3.349625       5.118473  
1 1 1 1   -22 26 o 17.187  2.7911 2925.80    894.665   3329.35    1394.93   2643.79    1166.09   18.210  4.0691 16.222  3.7907 1.987904       5.561271  
1 1 1 1   -22 27 o 16.121  3.0958 2594.43    928.760   2008.61    1350.63   3119.92    1279.21   14.431  4.4258 17.632  3.8637 -3.201344      5.875018  
1 1 1 1   -22 28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -21 0  o 27.502  3.1633 7400.00    1649.52   7400.00    1649.52   0.0000     0.0000    27.502  3.1633 ?       ?      0.000000       3.163284  
1 1 1 1   -21 1  o 47.662  2.3935 21990.55   2196.09   25731.46   3131.90   18372.04   3080.23   51.525  3.1627 43.462  3.7051 8.063065       4.871427  
1 1 1 1   -21 2  o 81.426  2.8691 64101.77   4504.63   69970.23   6398.31   58334.20   6343.07   85.035  3.9066 77.609  4.2483 7.426254       5.771457  
1 1 1 1   -21 3  o 16.295  2.3319 2616.26    712.967   2655.97    1017.63   2577.97    999.194   16.287  3.3474 16.042  3.3342 0.2444859      4.724574  
1 1 1 1   -21 4  o 62.859  2.5584 38216.46   3099.19   37552.77   4405.92   38866.47   4360.26   62.253  3.6812 63.343  3.5790 -1.089134      5.134204  
1 1 1 1   -21 5  o 32.363  3.1139 10206.73   1922.18   0.0000     0.0000    10206.73   1922.18   ?       ?      32.363  3.1139 0.000000       3.113930  
1 1 1 1   -21 6  o 23.298  3.4049 5352.48    1486.77   5352.48    1486.77   0.0000     0.0000    23.298  3.4049 ?       ?      0.000000       3.404921  
1 1 1 1   -21 7  o 116.082 3.4944 130234.70  7824.92   165213.80  11109.20  95793.07   11023.51  130.730 4.4065 99.435  5.7653 31.29562       7.256427  
1 1 1 1   -21 8  o 17.175  2.6066 2913.09    837.442   4849.19    1299.09   1536.47    1095.43   22.193  3.1168 12.709  4.0002 9.483913       5.071137  
1 1 1 1   -21 9  o 11.189  3.2017 1236.57    726.865   2981.04    1213.48   260.446    907.726   17.237  3.7521 8.5740  3.4899 8.662990       5.124189  
1 1 1 1   -21 10 o 19.771  2.5835 3838.91    962.870   5637.10    1537.91   2679.61    1234.84   23.919  3.4271 16.333  3.9570 7.586094       5.234802  
1 1 1 1   -21 11 o 29.042  2.3696 8198.44    1317.47   11169.70   2001.94   5928.53    1749.78   33.870  3.0947 24.486  3.8253 9.383917       4.920418  
1 1 1 1   -21 12 o 40.081  2.0243 15551.89   1561.83   24296.34   2835.59   11743.71   1871.27   50.075  2.9452 34.761  2.8115 15.31440       4.071703  
1 1 1 1   -21 13 o 93.314  3.0599 84170.63   5506.80   108378.50  7823.96   60405.18   7752.12   105.873 3.8329 78.927  5.1134 26.94614       6.390430  
1 1 1 1   -21 14 o 69.794  2.6720 47106.13   3594.91   66926.99   5137.10   28084.62   5032.45   83.192  3.2035 53.707  4.9061 29.48464       5.859368  
1 1 1 1   -21 15 o 31.444  3.5710 9670.50    2130.18   9670.50    2130.18   0.0000     0.0000    31.444  3.5710 ?       ?      0.000000       3.571039  
1 1 1 1   -21 16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -21 17 o 86.564  2.9477 72440.59   4920.59   95219.48   6985.17   50003.03   6932.64   99.236  3.6511 71.785  5.0326 27.45102       6.217532  
1 1 1 1   -21 18 o 46.250  2.3122 20706.16   2058.65   19602.41   2896.68   21832.58   2926.28   44.931  3.3627 47.442  3.2129 -2.511002      4.650867  
1 1 1 1   -21 19 o 79.398  2.7883 60947.46   4268.79   59317.94   6015.09   62600.93   6059.10   78.276  3.9923 80.422  3.9130 -2.146332      5.590135  
1 1 1 1   -21 20 o 43.329  2.2920 18179.37   1911.10   18116.45   2687.00   18243.78   2718.68   43.193  3.2450 43.343  3.2721 -0.1503525     4.608293  
1 1 1 1   -21 21 o 33.337  2.0492 10772.13   1312.94   12026.60   2208.03   10085.97   1632.99   35.138  3.2922 32.210  2.6486 2.927353       4.225346  
1 1 1 1   -21 22 o 21.921  2.6586 4708.16    1102.49   5282.67    1600.78   4189.75    1520.62   23.099  3.7143 20.479  3.9883 2.619743       5.450001  
1 1 1 1   -21 23 o 18.994  2.8600 3561.74    1016.57   4323.12    1480.99   2883.39    1397.91   20.832  3.8220 16.952  4.2722 3.879679       5.732334  
1 1 1 1   -21 24 o 18.992  2.8579 3560.79    1015.73   4018.49    1482.10   3155.43    1394.80   20.049  3.9683 17.722  4.1489 2.326874       5.741186  
1 1 1 1   -21 25 o 42.337  2.0988 17349.95   1710.68   18636.46   2196.46   15366.36   2727.36   43.855  2.6052 39.730  3.5935 4.124981       4.438461  
1 1 1 1   -21 26 o 23.447  2.6240 5374.92    1167.82   6659.77    1684.95   4187.15    1620.04   26.037  3.4346 20.445  4.2421 5.591623       5.458229  
1 1 1 1   -21 27 f 13.813  3.3022 1916.92    868.952   1111.34    1280.60   2604.34    1182.97   11.892  4.3185 16.101  3.8555 -4.208929      5.789130  
1 1 1 1   -21 28 o 35.246  2.4094 12051.91   1630.19   12378.08   2309.80   11728.19   2301.11   35.642  3.3967 34.677  3.4833 0.9655914      4.865269  
1 1 1 1   -20 0  o 38.775  3.2817 14621.65   2434.36   14621.65   2434.36   0.0000     0.0000    38.775  3.2817 ?       ?      0.000000       3.281713  
1 1 1 1   -20 1  o 53.652  2.4453 27853.29   2526.97   31165.90   3596.91   24624.90   3550.89   56.716  3.2982 50.366  3.6760 6.350601       4.938699  
1 1 1 1   -20 2  f 61.549  2.5447 36641.89   3018.24   39448.85   4296.87   33908.00   4240.57   63.821  3.4996 59.141  3.7319 4.680309       5.116078  
1 1 1 1   -20 3  f 131.235 3.8326 166443.80  9703.07   173829.70  13760.38  159139.41  13684.36  134.066 5.3253 128.258 5.5378 5.808289       7.682832  
1 1 1 1   -20 4  o 129.004 3.7851 160834.70  9419.76   160335.20  13369.35  161327.09  13274.26  128.746 5.3890 129.147 5.3337 -0.4006195     7.582222  
1 1 1 1   -20 5  o 33.013  2.2229 10571.62   1408.98   9104.67    1992.64   12038.47   1992.58   30.513  3.4415 35.185  2.9599 -4.671532      4.539225  
1 1 1 1   -20 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -20 7  o 76.758  2.7568 56964.45   4079.96   73818.26   5815.13   40624.72   5725.76   87.366  3.4534 64.699  4.6128 22.66760       5.762288  
1 1 1 1   -20 8  o 76.442  2.7590 56497.45   4066.37   79700.27   5806.16   34160.18   5696.83   90.790  3.3170 59.266  5.0247 31.52459       6.020800  
1 1 1 1   -20 9  o 92.361  3.0349 82459.81   5405.85   109312.60  7692.37   56257.97   7598.56   106.332 3.7519 76.152  5.1979 30.17999       6.410531  
1 1 1 1   -20 10 o 54.827  2.4662 29085.21   2604.61   42633.43   3759.36   16578.17   3612.02   66.382  2.9398 41.177  4.6219 25.20536       5.477635  
1 1 1 1   -20 11 o 38.088  2.3571 14061.69   1725.27   20569.67   2552.95   8591.01    2340.66   46.064  2.8842 29.529  4.2247 16.53516       5.115392  
1 1 1 1   -20 12 o 31.451  2.4287 9608.59    1463.75   16881.67   2216.76   3985.98    1949.08   41.721  2.7669 19.935  5.0561 21.78642       5.763642  
1 1 1 1   -20 13 o 135.699 5.5281 178104.20  14456.74  178104.20  14456.74  0.0000     0.0000    135.699 5.5281 ?       ?      0.000000       5.528073  
1 1 1 1   -20 14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -20 15 o 88.318  2.9137 75399.16   4962.73   93717.54   7098.30   57883.34   6941.06   98.446  3.7404 77.283  4.6725 21.16271       5.985184  
1 1 1 1   -20 16 f 82.324  2.7570 65514.24   4377.03   65808.17   6353.90   65248.78   6038.27   82.457  4.0020 82.114  3.8182 0.3432770      5.531253  
1 1 1 1   -20 17 f 42.390  2.2776 17400.77   1857.66   15430.43   2614.47   19409.76   2639.98   39.827  3.4326 44.729  3.0749 -4.901291      4.608480  
1 1 1 1   -20 18 o 60.376  2.4857 35258.15   2892.08   35244.62   4074.31   35271.90   4105.90   60.313  3.5132 60.335  3.5393 -0.2189255E-01 4.986898  
1 1 1 1   -20 19 o 53.165  2.3924 27347.83   2450.02   25743.01   3448.80   28982.87   3481.12   51.515  3.4871 54.686  3.3117 -3.170567      4.809117  
1 1 1 1   -20 20 o 27.954  1.8028 7576.84    968.068   8595.82    1714.54   7099.96    1172.92   29.682  3.0337 27.021  2.2686 2.660507       3.788146  
1 1 1 1   -20 21 o 17.513  2.8375 3037.67    926.892   5300.54    1457.52   1501.11    1201.04   23.190  3.3516 12.775  4.2044 10.41556       5.376806  
1 1 1 1   -20 22 o 15.196  3.2158 2314.63    914.247   3339.14    1349.82   1446.29    1242.69   18.245  3.9460 12.696  4.2792 5.548907       5.820836  
1 1 1 1   -20 23 o 54.909  2.2345 29161.55   2364.54   31309.75   3739.73   27730.76   3052.04   56.840  3.4227 53.508  2.9652 3.332424       4.528491  
1 1 1 1   -20 24 o 23.942  2.4378 5592.65    1111.47   4554.24    1514.24   6805.65    1636.60   21.398  3.8038 26.344  3.2883 -4.946390      5.028044  
1 1 1 1   -20 25 o 40.189  2.0962 15638.76   1621.29   19005.96   2693.09   13724.67   2030.47   44.252  3.1723 37.595  2.8171 6.656452       4.242614  
1 1 1 1   -20 26 o 15.309  3.2096 2348.51    918.549   2677.75    1351.74   2066.05    1252.03   16.351  4.2442 14.495  4.2187 1.855288       5.984258  
1 1 1 1   -20 27 o 6.7088  2.8927 -80.8656   681.499   330.191    1038.62   -391.6545  903.102   9.2455  3.7441 7.1701  3.2012 2.075456       4.926031  
1 1 1 1   -20 28 o 73.748  2.6075 52583.23   3707.81   50952.90   5488.90   53951.58   5028.57   72.535  3.9331 74.667  3.4970 -2.131699      5.262927  
1 1 1 1   -20 29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -19 0  o 37.004  2.2777 13272.31   1619.82   15315.69   2317.28   11319.83   2265.15   39.710  3.0449 34.060  3.4931 5.649315       4.633936  
1 1 1 1   -19 1  o 27.942  2.1967 7585.52    1175.83   9252.93    1672.98   5957.81    1652.94   30.825  2.8423 24.581  3.5877 6.243704       4.577149  
1 1 1 1   -19 2  o 66.295  2.6110 42503.98   3336.25   42526.32   4747.96   42482.20   4688.93   66.259  3.7255 66.227  3.6806 0.3197479E-01  5.237030  
1 1 1 1   -19 3  o 178.791 4.8660 308897.09  16785.84  337824.69  23789.84  280216.59  23688.02  186.928 6.6004 170.199 7.2232 16.72968       9.784681  
1 1 1 1   -19 4  o 110.140 3.3910 117246.40  7204.18   115679.90  10236.24  118783.80  10140.92  109.345 4.8596 110.810 4.7498 -1.464882      6.795296  
1 1 1 1   -19 5  o 64.303  2.5491 39989.89   3159.32   48304.11   4502.60   31926.72   4434.09   70.651  3.3092 57.360  4.0284 13.29071       5.213371  
1 1 1 1   -19 6  o 44.749  3.2353 19436.64   2777.02   0.0000     0.0000    19436.64   2777.02   ?       ?      44.749  3.2353 0.000000       3.235292  
1 1 1 1   -19 7  o 169.511 6.6053 277878.09  21581.73  277878.09  21581.73  0.0000     0.0000    169.511 6.6053 ?       ?      0.000000       6.605274  
1 1 1 1   -19 8  o 71.260  2.6726 49102.78   3671.46   61579.80   5253.31   37189.67   5133.22   79.785  3.4173 61.909  4.3205 17.87565       5.508662  
1 1 1 1   -19 9  o 143.713 4.0738 199590.91  11294.90  240043.70  16009.21  159498.00  15937.84  157.581 5.2680 128.360 6.4501 29.22047       8.327986  
1 1 1 1   -19 10 o 110.315 3.3773 117619.60  7186.67   153906.41  10202.45  81881.73   10124.98  126.179 4.1927 91.907  5.7330 34.27216       7.102513  
1 1 1 1   -19 11 o 41.848  3.4560 17025.81   2768.18   17025.81   2768.18   0.0000     0.0000    41.848  3.4560 ?       ?      0.000000       3.455986  
1 1 1 1   -19 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -19 13 o 48.403  3.3154 22728.52   3080.40   0.0000     0.0000    22728.52   3080.40   ?       ?      48.403  3.3154 0.000000       3.315416  
1 1 1 1   -19 14 o 8.3735  2.7718 641.450    521.743   -90.1841   735.254   1383.53    740.485   6.9616  3.0032 11.776  3.1814 -4.814258      4.375042  
1 1 1 1   -19 15 o 25.873  2.2443 6512.52    1110.31   6990.33    1565.61   6029.05    1574.85   26.728  3.0899 24.759  3.3820 1.969507       4.581022  
1 1 1 1   -19 16 o 51.935  3.3627 26153.69   3354.53   26153.69   3354.53   0.0000     0.0000    51.935  3.3627 ?       ?      0.000000       3.362671  
1 1 1 1   -19 17 o 142.760 4.0519 196951.59  11159.80  190116.70  15762.24  203821.50  15802.52  140.196 5.8345 145.177 5.6471 -4.981018      8.119834  
1 1 1 1   -19 18 o 106.486 3.2943 109597.90  6766.43   108688.70  9548.98   110514.80  9589.50   105.991 4.6766 106.881 4.6571 -0.8892593     6.599886  
1 1 1 1   -19 19 o 13.560  2.7074 1838.86    684.135   2845.45    962.910   812.783    972.182   16.906  3.0620 10.272  3.7577 6.633590       4.847314  
1 1 1 1   -19 20 o 24.865  1.8148 6001.79    865.452   5473.81    1495.60   6267.59    1061.17   23.569  3.3826 25.383  2.1860 -1.813852      4.027492  
1 1 1 1   -19 21 o 23.146  2.2861 5223.39    1008.55   5066.88    1418.47   5383.41    1434.27   22.664  3.3408 23.386  3.2646 -0.7217541     4.671047  
1 1 1 1   -19 22 o 65.515  2.2870 41495.93   2889.07   44434.12   4120.85   38655.74   4051.56   67.762  3.1577 63.184  3.3322 4.578629       4.590660  
1 1 1 1   -19 23 o 12.897  3.3997 1663.99    858.599   2441.18    1275.57   1020.16    1160.99   15.628  4.1551 11.356  4.1136 4.271461       5.846923  
1 1 1 1   -19 24 o 49.903  2.1350 24090.13   2052.83   24304.33   3315.06   23956.90   2614.42   50.051  3.4508 49.735  2.7325 0.3160667      4.401613  
1 1 1 1   -19 25 o 48.215  2.1679 22492.30   2013.38   21744.98   2591.56   23630.12   3197.73   47.369  2.8461 49.354  3.3753 -1.984379      4.415059  
1 1 1 1   -19 26 o 31.485  2.4411 9629.54    1472.71   11931.70   2103.58   7416.46    2062.48   35.011  3.1446 27.424  4.0130 7.586864       5.098334  
1 1 1 1   -19 27 o 31.796  2.1264 9805.83    1298.21   12297.15   2164.62   8406.34    1622.38   35.544  3.1873 29.363  2.8988 6.180956       4.308343  
1 1 1 1   -19 28 o 12.820  3.4133 1642.42    860.009   1820.21    1265.89   1490.02    1172.00   13.791  4.2943 12.692  4.1519 1.098109       5.973259  
1 1 1 1   -19 29 o 33.031  2.1540 10580.02   1366.53   10009.72   1757.94   11450.83   2172.28   32.069  2.8688 34.276  3.3234 -2.207115      4.390305  
1 1 1 1   -18 0  o 102.894 3.2597 102332.70  6469.23   119713.30  9201.19   85341.86   9097.43   111.262 4.2902 93.877  5.0365 17.38594       6.616034  
1 1 1 1   -18 1  o 94.946  3.1092 87140.46   5693.42   86650.13   8091.08   87621.37   8012.92   94.625  4.4400 95.158  4.3720 -0.5331421     6.231174  
1 1 1 1   -18 2  o 110.305 3.3985 117599.20  7230.86   120045.90  10268.23  115192.30  10184.25  111.397 4.7842 109.115 4.8451 2.282120       6.809029  
1 1 1 1   -18 3  o 31.172  2.2187 9430.00    1326.92   8777.91    1900.68   10049.98   1853.30   29.965  3.3413 32.119  3.0233 -2.154478      4.506066  
1 1 1 1   -18 4  o 19.701  2.2364 3796.17    835.860   5135.62    1183.61   2463.62    1180.56   22.900  2.7301 15.667  3.9136 7.232947       4.771738  
1 1 1 1   -18 5  o 167.343 4.6018 270610.00  14857.72  285964.00  21048.70  255362.59  20975.46  171.973 6.3487 162.484 6.6989 9.489120       9.229344  
1 1 1 1   -18 6  o 190.365 5.1109 350175.41  18772.37  415426.19  26589.77  285331.69  26506.71  207.312 6.6500 171.713 8.0154 35.59892       10.41484  
1 1 1 1   -18 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -18 8  o 148.052 4.1633 211823.09  11891.80  263491.81  16853.48  160592.80  16781.85  165.105 5.2925 128.785 6.7713 36.32063       8.594281  
1 1 1 1   -18 9  o 110.052 3.3713 117059.00  7156.79   130265.10  10149.08  103996.80  10093.60  116.060 4.5368 103.656 5.0575 12.40418       6.794187  
1 1 1 1   -18 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -18 11 o 28.462  3.1505 7918.25    1702.76   0.0000     0.0000    7918.25    1702.76   ?       ?      28.462  3.1505 0.000000       3.150475  
1 1 1 1   -18 12 o 89.865  2.9384 78063.31   5092.76   76885.63   7122.12   79295.53   7285.14   89.136  4.1488 90.524  4.1785 -1.387764      5.888299  
1 1 1 1   -18 13 o 74.565  2.6998 53757.07   3881.34   51367.32   5480.90   56161.07   5497.22   72.831  3.9111 76.172  3.7485 -3.340179      5.417374  
1 1 1 1   -18 14 o 81.960  2.7502 64936.34   4346.91   65100.20   5978.71   64752.58   6331.35   82.022  3.7846 81.791  4.0206 0.2310104      5.521664  
1 1 1 1   -18 15 o 129.784 3.7724 162781.91  9445.11   157444.80  13343.31  168141.70  13371.54  127.577 5.4282 131.854 5.2618 -4.276955      7.559873  
1 1 1 1   -18 16 o 112.213 3.4925 121704.20  7559.24   120593.00  10425.62  122935.90  10976.39  111.648 4.8468 112.721 5.0551 -1.072220      7.003283  
1 1 1 1   -18 17 o 100.780 3.1824 98169.99   6185.96   95545.88   8732.96   100812.60  8763.65   99.369  4.5629 102.081 4.4561 -2.712303      6.377890  
1 1 1 1   -18 18 o 118.985 3.5505 136826.59  8149.31   138175.20  11507.18  135469.59  11542.65  119.519 4.9965 118.338 5.0624 1.180763       7.112837  
1 1 1 1   -18 19 o 69.405  2.4925 46573.84   3335.39   53454.51   5022.05   41143.52   4461.47   74.321  3.5089 65.179  3.5579 9.141968       4.997096  
1 1 1 1   -18 20 o 52.530  2.3947 26700.77   2422.95   27672.48   3415.45   25716.31   3437.79   53.430  3.3266 51.489  3.4777 1.940666       4.812503  
1 1 1 1   -18 21 o 31.729  1.8011 9752.62    1099.14   9427.11    1328.64   10458.40   1956.41   31.167  2.2220 32.761  3.1302 -1.594641      3.838712  
1 1 1 1   -18 22 o 71.691  2.6949 49698.49   3724.42   57997.60   5283.61   41502.19   5250.78   77.420  3.5433 65.426  4.1775 11.99330       5.477795  
1 1 1 1   -18 23 o 53.726  2.2131 27919.79   2291.36   29922.60   3645.12   26611.33   2946.26   55.562  3.4135 52.415  2.9222 3.147015       4.493453  
1 1 1 1   -18 24 o 70.444  2.5481 47979.91   3460.85   47248.11   4659.58   48880.36   5168.67   69.865  3.4643 71.048  3.7806 -1.183334      5.127801  
1 1 1 1   -18 25 o 64.435  2.5988 40156.09   3227.24   38226.09   4551.56   42107.35   4576.57   62.806  3.7699 65.937  3.6078 -3.131416      5.218090  
1 1 1 1   -18 26 o 42.290  2.1175 17312.89   1723.90   17346.21   2210.01   17261.12   2755.04   42.297  2.7200 42.142  3.4144 0.1548119      4.365388  
1 1 1 1   -18 27 o 34.360  2.4021 11456.07   1583.96   10391.04   2251.68   12499.38   2228.61   32.602  3.6382 35.831  3.2562 -3.229073      4.882583  
1 1 1 1   -18 28 o 47.655  2.1679 21974.31   1989.91   21117.57   2552.43   23302.02   3177.47   46.679  2.8449 49.008  3.3779 -2.329575      4.416333  
1 1 1 1   -18 29 o 30.538  2.0868 9046.79    1223.27   7819.05    2007.75   9771.61    1542.66   28.205  3.7812 31.710  2.5403 -3.505215      4.555312  
1 1 1 1   -18 30 o 48.156  3.4884 22510.02   3222.24   0.0000     0.0000    22510.02   3222.24   ?       ?      48.156  3.4884 0.000000       3.488432  
1 1 1 1   -17 0  o 45.932  2.3440 20425.08   2072.40   17400.65   2955.67   23349.87   2906.57   42.293  3.6546 49.078  3.0822 -6.785179      4.780787  
1 1 1 1   -17 1  f 180.200 4.9215 313787.19  17110.99  299678.00  24247.78  327782.31  24149.72  176.023 7.1479 184.118 6.8035 -8.095001      9.868124  
1 1 1 1   -17 2  o 162.133 4.4984 254024.09  14071.28  261266.59  19956.51  246863.30  19843.55  164.370 6.2985 159.763 6.4448 4.607666       9.011425  
1 1 1 1   -17 3  o 128.314 3.7569 159119.20  9299.57   165207.80  13206.89  153131.50  13096.96  130.697 5.2431 125.815 5.4028 4.882195       7.528652  
1 1 1 1   -17 4  o 63.722  2.5471 39270.98   3128.21   35802.13   4458.83   42633.38   4389.88   60.771  3.8185 66.358  3.4373 -5.586624      5.137677  
1 1 1 1   -17 5  o 171.829 4.6976 285311.31  15573.79  303506.19  22063.04  267242.50  21986.50  177.172 6.4590 166.220 6.8640 10.95232       9.425179  
1 1 1 1   -17 6  o 69.906  2.6193 47254.25   3529.90   54963.20   5014.69   39683.04   4969.69   75.367  3.4545 63.979  4.0429 11.38788       5.317760  
1 1 1 1   -17 7  o 63.638  3.5844 39228.89   4387.29   0.0000     0.0000    39228.89   4387.29   ?       ?      63.638  3.5844 0.000000       3.584350  
1 1 1 1   -17 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -17 9  o 139.759 6.2802 188988.41  16907.19  0.0000     0.0000    188988.41  16907.19  ?       ?      139.759 6.2802 0.000000       6.280191  
1 1 1 1   -17 10 o 59.872  2.4676 34671.88   2847.03   33914.38   4024.98   35430.37   4027.62   59.158  3.5392 60.475  3.4631 -1.316788      4.951665  
1 1 1 1   -17 11 o 50.573  2.3476 24749.85   2286.62   24498.87   3230.06   25001.98   3237.50   50.259  3.3470 50.776  3.3198 -0.5174789     4.714119  
1 1 1 1   -17 12 o 32.690  2.2161 10366.08   1390.74   7769.48    1970.14   12945.18   1963.50   28.122  3.7187 36.507  2.8065 -8.385212      4.658911  
1 1 1 1   -17 13 o 144.570 4.0911 201979.00  11410.78  197136.59  16124.90  206836.41  16149.68  142.764 5.8610 146.245 5.7292 -3.481079      8.196064  
1 1 1 1   -17 14 o 73.013  3.8057 51615.13   5347.68   0.0000     0.0000    51615.13   5347.68   ?       ?      73.013  3.8057 0.000000       3.805732  
1 1 1 1   -17 15 f 102.285 3.2145 101122.70  6341.84   105936.40  8959.29   96288.70   8978.18   104.648 4.4433 99.750  4.6736 4.898468       6.448686  
1 1 1 1   -17 16 o 73.579  2.5577 52339.42   3628.85   53185.82   5407.72   51646.05   4894.51   74.119  3.7905 73.051  3.4794 1.068153       5.145304  
1 1 1 1   -17 17 o 97.028  3.1141 91000.29   5827.79   92304.16   8230.65   89689.35   8252.87   97.673  4.3745 96.274  4.4509 1.399712       6.240738  
1 1 1 1   -17 18 f 44.005  2.3220 18750.51   1966.31   20659.18   2787.25   16859.46   2774.36   46.148  3.1463 41.640  3.4819 4.507832       4.692851  
1 1 1 1   -17 19 o 123.298 3.7853 146934.00  9002.61   149257.30  13230.90  144931.09  12284.90  124.205 5.5298 122.402 5.2089 1.802788       7.596838  
1 1 1 1   -17 20 o 42.872  2.3035 17799.18   1900.15   18327.17   2681.77   17266.88   2692.69   43.447  3.2191 42.155  3.3347 1.291588       4.634912  
1 1 1 1   -17 21 o 34.188  2.2585 11335.19   1482.78   12308.59   2092.81   10354.02   2101.14   35.570  3.0768 32.570  3.3900 3.000362       4.578119  
1 1 1 1   -17 22 o 59.071  2.2121 33740.43   2519.00   32201.93   3957.16   34788.60   3266.25   57.638  3.5726 59.956  2.8289 -2.318493      4.556967  
1 1 1 1   -17 23 o 60.015  2.5405 34841.21   2937.78   34512.35   4152.57   35170.72   4156.74   59.675  3.6203 60.245  3.5890 -0.5704460     5.097807  
1 1 1 1   -17 24 o 55.454  2.4777 29753.40   2646.75   32656.52   3768.92   26928.57   3717.75   58.057  3.3761 52.681  3.6774 5.375988       4.992078  
1 1 1 1   -17 25 o 72.014  2.7092 50147.09   3761.08   49723.59   5303.00   50575.73   5335.08   71.657  3.8462 72.270  3.8363 -0.6136780     5.432319  
1 1 1 1   -17 26 o 57.333  2.5148 31801.15   2777.66   30408.92   3918.81   33206.79   3937.65   55.999  3.6434 58.538  3.4991 -2.538757      5.051525  
1 1 1 1   -17 27 f 14.781  3.2365 2192.45    898.225   1784.34    1318.45   2545.92    1227.03   13.761  4.3956 15.928  3.9962 -2.166613      5.940602  
1 1 1 1   -17 28 o 65.817  2.4645 41887.45   3126.97   46285.05   4748.65   38520.73   4154.96   69.142  3.5684 63.068  3.4242 6.074276       4.945556  
1 1 1 1   -17 29 o 29.881  2.0897 8664.05    1198.32   7612.70    1967.06   9284.47    1511.07   27.827  3.7562 30.903  2.5548 -3.076275      4.542691  
1 1 1 1   -17 30 o 50.560  2.2073 24730.57   2150.08   24530.27   2768.78   25034.82   3412.47   50.321  2.8609 50.798  3.4999 -0.4765472     4.520410  
1 1 1 1   -16 0  o 171.757 4.7268 285072.09  15663.70  283972.69  22201.16  286161.81  22102.79  171.358 6.7218 172.020 6.6659 -0.6624298     9.466620  
1 1 1 1   -16 1  o 120.480 3.6050 140288.50  8378.52   138058.91  11900.30  142480.09  11798.39  119.461 5.1705 121.368 5.0447 -1.906540      7.223804  
1 1 1 1   -16 2  o 192.899 5.1840 359560.31  19294.43  382910.31  27352.56  336434.59  27220.81  199.008 7.1285 186.506 7.5733 12.50192       10.40049  
1 1 1 1   -16 3  o 99.227  3.1508 95170.05   6030.16   108865.80  8578.21   81790.76   8478.52   106.098 4.1949 91.910  4.7933 14.18794       6.369630  
1 1 1 1   -16 4  o 45.843  2.2917 20344.08   2022.52   24029.33   2893.97   16825.61   2827.72   49.793  3.0237 41.592  3.5545 8.201832       4.666645  
1 1 1 1   -16 5  o 189.841 5.1061 348251.09  18703.08  372871.69  26485.86  323762.69  26414.60  196.383 6.9948 182.957 7.4918 13.42598       10.24956  
1 1 1 1   -16 6  o 122.794 5.1474 145853.59  12179.46  145853.59  12179.46  0.0000     0.0000    122.794 5.1474 ?       ?      0.000000       5.147367  
1 1 1 1   -16 7  o 118.451 5.0037 135722.80  11420.46  0.0000     0.0000    135722.80  11420.46  ?       ?      118.451 5.0037 0.000000       5.003732  
1 1 1 1   -16 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -16 9  o 45.026  2.2774 19626.12   1973.84   18866.09   2793.89   20383.47   2788.99   44.078  3.3062 45.836  3.1703 -1.757500      4.580595  
1 1 1 1   -16 10 o 188.036 5.0677 341663.59  18385.89  337524.09  25999.96  345804.19  26003.19  186.822 7.2199 189.107 7.1330 -2.284348      10.14921  
1 1 1 1   -16 11 o 81.802  2.8228 64691.79   4452.68   69667.32   6296.96   59716.02   6297.12   84.853  3.8527 78.530  4.1671 6.323158       5.675232  
1 1 1 1   -16 12 o 52.991  2.3874 27169.67   2436.91   32642.82   3453.41   21741.33   3439.25   58.060  3.0911 47.299  3.7971 10.76172       4.896145  
1 1 1 1   -16 13 o 28.594  2.2254 7942.74    1219.24   5520.31    1740.19   10278.52   1708.78   23.590  3.9600 32.510  2.7474 -8.920368      4.819691  
1 1 1 1   -16 14 o 31.013  1.9103 9322.53    1138.57   7574.59    1401.17   12720.01   1953.47   27.884  2.6332 36.185  2.8176 -8.301428      3.856509  
1 1 1 1   -16 15 o 136.633 4.0680 180425.09  10722.26  158521.59  15955.89  198460.50  14478.64  127.964 6.4777 143.267 5.2418 -15.30293      8.332881  
1 1 1 1   -16 16 o 65.124  3.6427 41081.13   4563.07   0.0000     0.0000    41081.13   4563.07   ?       ?      65.124  3.6427 0.000000       3.642658  
1 1 1 1   -16 17 o 94.115  3.0521 85619.93   5540.04   75503.29   7808.47   95874.15   7861.39   88.307  4.5945 99.560  4.0975 -11.25248      6.156175  
1 1 1 1   -16 18 o 85.812  2.8509 71183.25   4718.01   73104.28   6806.69   69406.79   6545.53   86.915  4.0664 84.686  4.0136 2.228966       5.713609  
1 1 1 1   -16 19 o 88.375  2.9581 75500.31   5041.55   78757.77   7118.26   72221.58   7141.46   90.219  4.0962 86.377  4.2946 3.842468       5.934844  
1 1 1 1   -16 20 o 31.678  2.2814 9739.97    1386.35   9696.34    1971.81   9782.62    1949.57   31.518  3.2878 31.665  3.2335 -0.1470222     4.611393  
1 1 1 1   -16 21 o 8.0537  2.9482 498.573    598.598   705.654    967.806   370.270    761.792   9.9565  3.7295 8.2761  3.2541 1.680424       4.949569  
1 1 1 1   -16 22 o 78.753  2.7885 59962.34   4234.31   61236.20   5967.20   58670.38   6009.46   79.540  3.8966 77.846  4.0109 1.694099       5.591974  
1 1 1 1   -16 23 o 35.525  1.8074 12217.39   1235.91   11861.33   2168.98   12388.58   1503.94   34.897  3.2560 35.752  2.1887 -0.8551331     3.923263  
1 1 1 1   -16 24 o 48.492  2.4309 22762.58   2269.26   22225.80   3214.76   23295.67   3203.71   47.848  3.5032 48.999  3.4068 -1.150921      4.886613  
1 1 1 1   -16 25 o 86.678  2.9423 72629.80   4918.07   73524.78   6911.90   71712.03   6999.33   87.163  4.1178 86.074  4.2236 1.088760       5.898720  
1 1 1 1   -16 26 o 39.686  2.4045 15264.09   1834.21   17460.83   2603.96   13100.74   2584.08   42.403  3.2036 36.647  3.7019 5.755569       4.895575  
1 1 1 1   -16 27 o 60.258  2.1518 35106.00   2500.01   32625.10   3558.54   37523.79   3512.99   58.039  3.1871 62.269  2.9295 -4.229900      4.328892  
1 1 1 1   -16 28 o 44.246  2.6178 18970.04   2226.92   0.0000     0.0000    18970.04   2226.92   ?       ?      44.246  2.6178 0.000000       2.617845  
1 1 1 1   -16 29 o 51.642  2.4692 25810.57   2455.41   26158.84   3455.69   25455.46   3489.51   51.933  3.4654 51.221  3.5496 0.7118874      4.960702  
1 1 1 1   -16 30 o 63.629  2.4071 39150.33   2952.54   43617.31   3905.48   33191.73   4510.65   67.141  3.0197 58.492  4.0176 8.649929       5.025883  
1 1 1 1   -15 0  o 157.145 4.3804 238636.20  13280.70  261651.00  18841.60  215911.70  18722.45  164.505 5.9405 149.392 6.5050 15.11287       8.809362  
1 1 1 1   -15 1  o 208.349 5.5405 419458.69  22273.20  447539.81  31563.83  391606.81  31434.70  215.152 7.6085 201.221 8.1058 13.93063       11.11726  
1 1 1 1   -15 2  o 118.004 3.5438 134581.70  8066.92   131987.50  11468.75  137122.00  11348.88  116.803 5.0966 119.064 4.9464 -2.260780      7.102274  
1 1 1 1   -15 3  f 19.310  2.1836 3646.65    800.029   4955.48    1136.58   2361.37    1126.31   22.496  2.6680 15.337  3.8176 7.158916       4.657549  
1 1 1 1   -15 4  f 126.916 5.2801 155805.00  12913.25  155805.00  12913.25  0.0000     0.0000    126.916 5.2801 ?       ?      0.000000       5.280075  
1 1 1 1   -15 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -15 6  o 136.995 3.9201 181370.30  10360.70  207045.91  14673.58  155843.50  14631.00  146.339 5.2004 126.900 5.9870 19.43872       7.930221  
1 1 1 1   -15 7  o 137.609 3.9399 182998.70  10459.64  163353.30  14801.56  202594.30  14782.79  129.932 5.9143 144.751 5.2971 -14.81998      7.939647  
1 1 1 1   -15 8  o 41.266  3.1761 16540.81   2511.67   0.0000     0.0000    16540.81   2511.67   ?       ?      41.266  3.1761 0.000000       3.176065  
1 1 1 1   -15 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -15 10 f 210.925 5.5989 429894.19  22786.27  443186.41  32225.52  416603.31  32223.79  214.094 7.8072 207.556 8.0545 6.538422       11.21724  
1 1 1 1   -15 11 f 215.963 6.1169 450718.31  25486.04  416055.31  39533.07  475370.00  33338.82  207.339 9.9016 221.742 7.7974 -14.40283      12.60324  
1 1 1 1   -15 12 o 175.618 5.0582 298054.50  17137.22  320886.19  22670.01  267609.81  26178.16  182.181 6.4536 166.275 8.1774 15.90628       10.41730  
1 1 1 1   -15 13 o 111.313 3.3895 119754.80  7277.93   115510.60  10289.66  124003.70  10295.44  109.264 4.8887 113.225 4.7188 -3.960617      6.794578  
1 1 1 1   -15 14 o 190.909 5.1358 352181.31  18917.76  338342.50  26745.52  366037.31  26762.00  187.041 7.4190 194.568 7.1343 -7.526733      10.29275  
1 1 1 1   -15 15 o 117.458 3.7483 133353.91  8491.60   138301.00  12017.70  128421.10  12000.19  119.564 5.2172 115.197 5.4092 4.367096       7.515231  
1 1 1 1   -15 16 o 104.957 3.2664 106473.80  6612.64   98892.07   9343.96   114080.60  9359.43   101.086 4.8001 108.602 4.4721 -7.515900      6.560552  
1 1 1 1   -15 17 o 23.305  1.9496 5281.33    869.446   6177.84    1536.65   4859.18    1054.46   25.085  3.2482 22.294  2.4917 2.791103       4.093810  
1 1 1 1   -15 18 o 151.701 4.2576 222391.80  12460.94  229391.30  17603.63  215362.41  17641.28  154.016 5.9295 149.217 6.1349 4.799423       8.532069  
1 1 1 1   -15 19 o 94.697  3.0765 86682.69   5618.78   103841.40  7959.78   69640.88   7932.60   103.625 3.9849 84.785  4.8651 18.84013       6.288793  
1 1 1 1   -15 20 o 44.476  2.3284 19153.26   1993.00   18834.72   2820.42   19470.93   2816.64   44.039  3.3412 44.785  3.2794 -0.7463875     4.681667  
1 1 1 1   -15 21 o 55.574  2.4479 29880.69   2620.80   33711.73   3699.97   26023.05   3712.79   58.997  3.2601 51.779  3.7381 7.218208       4.960029  
1 1 1 1   -15 22 o 48.616  1.8050 22854.12   1691.71   22215.59   2414.08   23470.27   2371.38   47.894  2.6200 49.238  2.5021 -1.343956      3.622794  
1 1 1 1   -15 23 o 25.512  2.3055 6335.94    1123.63   6173.82    1589.90   6497.71    1588.20   25.061  3.3704 25.734  3.2694 -0.6731853     4.695614  
1 1 1 1   -15 24 o 77.568  2.6911 58168.86   4025.16   59978.91   5518.17   56110.64   5884.33   78.729  3.6392 76.124  4.0169 2.605690       5.420244  
1 1 1 1   -15 25 o 90.153  3.0152 78568.12   5242.21   80759.77   7388.70   76346.65   7438.76   91.356  4.1992 88.813  4.3503 2.543846       6.046326  
1 1 1 1   -15 26 o 43.518  2.4026 18342.59   2011.36   18110.46   2843.43   18575.06   2845.57   43.171  3.4389 43.728  3.3962 -0.5570374     4.833272  
1 1 1 1   -15 27 o 57.292  2.0986 31736.80   2317.96   33505.95   3310.88   30036.05   3246.26   58.834  2.9231 55.690  3.0298 3.143311       4.210032  
1 1 1 1   -15 28 o 23.130  2.6199 5232.12    1149.69   5285.67    1644.17   5180.89    1608.23   23.091  3.8205 22.862  3.7741 0.2288189      5.370327  
1 1 1 1   -15 29 o 67.299  2.6612 43801.99   3451.89   48542.11   4853.20   38948.84   4910.73   70.813  3.5603 63.383  4.0328 7.430103       5.379481  
1 1 1 1   -15 30 o 33.940  2.1028 11165.45   1371.51   12490.75   1755.64   9090.19    2196.93   35.876  2.5506 30.444  3.8206 5.431944       4.593791  
1 1 1 1   -15 31 o 28.097  2.4881 7682.48    1336.13   7987.98    1887.22   7375.45    1891.94   28.549  3.4958 27.393  3.6684 1.155525       5.067361  
1 1 1 1   -14 0  o 136.566 3.9400 180236.80  10380.36  181101.70  14740.88  179386.00  14619.97  136.836 5.5900 136.186 5.5706 0.6500092      7.891737  
1 1 1 1   -14 1  o 211.765 5.6247 433324.50  22982.62  445096.31  32579.31  421663.31  32425.88  214.553 7.8762 208.814 8.0560 5.738846       11.26644  
1 1 1 1   -14 2  o 118.665 3.5541 136093.59  8135.72   131297.41  11561.22  140798.59  11450.86  116.494 5.1516 120.653 4.9248 -4.158813      7.126892  
1 1 1 1   -14 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -14 4  o 76.860  3.8607 57186.67   5712.13   0.0000     0.0000    57186.67   5712.13   ?       ?      76.860  3.8607 0.000000       3.860654  
1 1 1 1   -14 5  o 55.422  2.3934 29715.17   2555.68   25644.30   3628.97   33720.77   3599.76   51.403  3.6800 59.010  3.1704 -7.607002      4.857391  
1 1 1 1   -14 6  o 94.694  3.0539 86675.78   5577.46   84830.04   7901.56   88508.62   7873.94   93.627  4.3822 95.644  4.2737 -2.017738      6.121088  
1 1 1 1   -14 7  o 76.949  2.7270 57247.03   4046.04   56019.35   5731.03   58466.96   5712.94   76.067  3.9145 77.720  3.8179 -1.653107      5.468054  
1 1 1 1   -14 8  o 167.986 4.6060 272691.59  14928.44  305285.09  21124.43  240174.59  21099.60  177.702 6.1648 157.558 6.9514 20.14339       9.291258  
1 1 1 1   -14 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -14 10 o 145.287 5.8186 204149.91  16292.69  204149.91  16292.69  0.0000     0.0000    145.287 5.8186 ?       ?      0.000000       5.818561  
1 1 1 1   -14 11 o 71.380  3.7481 49334.15   5148.66   0.0000     0.0000    49334.15   5148.66   ?       ?      71.380  3.7481 0.000000       3.748117  
1 1 1 1   -14 12 o 65.555  3.6397 41623.84   4589.82   41623.84   4589.82   0.0000     0.0000    65.555  3.6397 ?       ?      0.000000       3.639749  
1 1 1 1   -14 13 o 272.772 7.0654 718934.38  37187.88  713789.31  52590.04  724080.12  52593.18  271.699 10.040 273.656 9.9683 -1.956848      14.14807  
1 1 1 1   -14 14 o 141.320 4.0235 193002.00  10969.81  186121.70  15510.34  199888.20  15516.97  138.714 5.8027 143.769 5.5994 -5.055222      8.063832  
1 1 1 1   -14 15 o 262.677 6.8251 666708.81  34593.32  658660.00  48913.71  674763.19  48930.96  260.993 9.7214 264.173 9.6070 -3.179718      13.66753  
1 1 1 1   -14 16 o 71.589  2.6659 49556.25   3679.22   46847.98   5203.09   52264.73   5203.30   69.545  3.8895 73.479  3.6785 -3.933372      5.353497  
1 1 1 1   -14 17 o 119.005 3.5541 136872.50  8159.11   136312.20  11528.93  137434.80  11548.54  118.707 5.0405 119.196 5.0282 -0.4891739     7.119637  
1 1 1 1   -14 18 o 169.976 5.3663 279258.81  17593.42  287036.91  24883.61  271484.31  24878.10  172.249 7.4984 167.499 7.7116 4.750275       10.75610  
1 1 1 1   -14 19 o 86.284  2.9214 71971.27   4861.01   68189.38   6860.94   75783.21   6888.15   83.927  4.2468 88.498  4.0410 -4.570900      5.862171  
1 1 1 1   -14 20 o 85.169  2.9028 70124.52   4767.47   69530.34   6727.10   70724.06   6757.44   84.757  4.1222 85.484  4.1053 -0.7269897     5.817698  
1 1 1 1   -14 21 o 48.823  2.0406 23057.14   1919.76   24300.55   3173.58   22339.56   2410.88   50.057  3.3013 48.028  2.6091 2.028767       4.207821  
1 1 1 1   -14 22 o 106.815 3.3121 110275.60  6824.04   109890.10  9625.61   110665.00  9675.88   106.576 4.6882 106.951 4.6961 -0.3754578     6.635651  
1 1 1 1   -14 23 o 69.065  2.6320 46126.21   3504.06   43566.19   4931.43   48736.80   4979.90   67.061  3.8236 70.951  3.6467 -3.889534      5.283777  
1 1 1 1   -14 24 o 54.392  2.1715 28612.64   2276.36   25838.28   2897.06   33089.55   3680.15   51.646  2.9165 58.447  3.2735 -6.800968      4.384223  
1 1 1 1   -14 25 o 28.328  2.4816 7808.35    1343.92   9476.18    1920.48   6207.84    1881.32   31.159  3.2387 25.040  4.0269 6.118704       5.167700  
1 1 1 1   -14 26 o 40.095  2.0922 15565.64   1614.42   18952.72   2681.19   13639.18   2022.06   44.190  3.1627 37.478  2.8143 6.712532       4.233541  
1 1 1 1   -14 27 o 15.763  3.0937 2482.95    908.112   3433.30    1362.78   1723.90    1217.92   18.505  3.9345 13.447  4.2159 5.058867       5.766683  
1 1 1 1   -14 28 o 35.531  2.0972 12233.03   1432.70   16035.33   2400.26   10128.54   1785.70   40.634  3.0817 32.257  2.8973 8.377041       4.229789  
1 1 1 1   -14 29 f 17.174  3.0080 2931.73    961.314   2813.71    1385.01   3041.43    1335.35   16.751  4.2694 17.400  4.0501 -0.6487274     5.884878  
1 1 1 1   -14 30 o 23.798  2.6077 5534.24    1178.86   6515.62    1673.59   4567.78    1660.81   25.747  3.4529 21.383  4.1717 4.364010       5.415308  
1 1 1 1   -14 31 o 35.806  2.0591 12420.93   1417.86   13816.57   1790.60   10074.94   2321.54   37.746  2.4700 32.074  3.8230 5.671638       4.551527  
1 1 1 1   -13 0  o 283.657 7.3408 777460.19  40179.10  767366.81  56896.37  787500.88  56747.58  281.710 10.476 285.392 10.313 -3.682800      14.70084  
1 1 1 1   -13 1  o 107.073 4.7343 110919.60  9765.40   110919.60  9765.40   0.0000     0.0000    107.073 4.7343 ?       ?      0.000000       4.734296  
1 1 1 1   -13 2  o 230.776 8.5869 514969.41  38202.99  0.0000     0.0000    514969.41  38202.99  ?       ?      230.776 8.5869 0.000000       8.586878  
1 1 1 1   -13 3  f 252.417 6.5625 615645.00  31963.15  676178.19  45245.79  555341.62  45159.76  264.476 8.8711 239.618 9.7795 24.85852       13.20359  
1 1 1 1   -13 4  o 304.911 7.8362 898322.81  46104.98  903056.31  65237.02  893599.38  65167.63  305.614 11.072 304.005 11.119 1.608246       15.69092  
1 1 1 1   -13 5  o 119.456 3.5491 137910.41  8178.59   135684.80  11589.32  140118.30  11543.36  118.431 5.0789 120.358 4.9770 -1.927078      7.110951  
1 1 1 1   -13 6  o 135.906 3.8985 178497.50  10221.44  170774.41  14475.39  186177.80  14435.28  132.867 5.6543 138.751 5.3975 -5.883423      7.816855  
1 1 1 1   -13 7  o 78.294  2.6432 59258.81   3990.90   56949.22   5445.23   61939.33   5866.22   76.708  3.6865 80.000  3.8079 -3.291939      5.300045  
1 1 1 1   -13 8  o 89.608  4.1957 77704.98   7240.57   77704.98   7240.57   0.0000     0.0000    89.608  4.1957 ?       ?      0.000000       4.195670  
1 1 1 1   -13 9  f 169.475 5.3401 277613.81  17455.92  286736.19  24692.17  268500.00  24680.63  172.161 7.4443 166.575 7.6929 5.586472       10.70504  
1 1 1 1   -13 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -13 11 o 209.443 6.0488 423929.19  24440.47  445140.59  37872.15  408790.69  31994.57  214.513 9.1630 205.597 8.0738 8.915985       12.21256  
1 1 1 1   -13 12 o 211.663 5.9830 432948.81  24431.78  464546.41  31999.19  388781.50  37832.21  219.208 7.5702 200.417 9.8043 18.79100       12.38678  
1 1 1 1   -13 13 o 131.275 3.8068 166544.30  9640.74   168424.50  13640.34  164667.70  13627.80  131.961 5.3636 130.476 5.4202 1.484818       7.625390  
1 1 1 1   -13 14 o 265.043 7.4928 678857.81  38313.90  681115.81  49742.31  675564.12  60077.15  265.411 9.7210 264.241 11.803 1.170105       15.29047  
1 1 1 1   -13 15 o 133.852 3.8651 173146.20  9980.61   171462.30  14112.09  174831.30  14117.33  133.142 5.5003 134.448 5.4484 -1.305954      7.741971  
1 1 1 1   -13 16 o 107.412 3.4412 111519.70  7129.01   115388.10  10090.87  107664.90  10073.05  109.210 4.7962 105.477 4.9590 3.732933       6.898902  
1 1 1 1   -13 17 o 133.289 3.8546 171692.50  9911.65   165984.91  14006.31  177417.91  14028.11  130.992 5.5492 135.443 5.3737 -4.451126      7.724699  
1 1 1 1   -13 18 o 77.025  2.7589 57361.70   4097.31   54854.45   5788.23   59879.80   5800.73   75.265  3.9965 78.655  3.8303 -3.389656      5.535653  
1 1 1 1   -13 19 o 133.427 4.0341 172062.00  10382.95  169417.30  15395.53  174268.41  14062.29  132.320 6.0407 134.231 5.4359 -1.910828      8.126423  
1 1 1 1   -13 20 o 61.267  3.5735 36368.69   4209.81   36368.69   4209.81   0.0000     0.0000    61.267  3.5735 ?       ?      0.000000       3.573513  
1 1 1 1   -13 21 o 136.652 4.0982 180476.30  10803.00  169760.30  16056.10  189340.00  14602.62  132.443 6.2955 139.925 5.4141 -7.482620      8.303316  
1 1 1 1   -13 22 o 74.186  2.7196 53214.39   3889.77   55603.74   5482.39   50792.38   5519.73   75.791  3.7573 72.419  3.9618 3.372597       5.460166  
1 1 1 1   -13 23 o 51.834  2.3973 25999.39   2393.25   23443.87   3363.78   28619.04   3405.73   49.144  3.5686 54.343  3.2601 -5.199234      4.833542  
1 1 1 1   -13 24 o 44.208  2.3197 18923.50   1973.56   18390.88   2771.78   19471.17   2810.68   43.515  3.3235 44.786  3.2723 -1.270821      4.664024  
1 1 1 1   -13 25 o 72.696  2.7206 51100.98   3812.79   58454.57   5389.84   43735.02   5394.37   77.722  3.6007 67.170  4.1792 10.55190       5.516387  
1 1 1 1   -13 26 o 45.656  2.0463 20168.19   1799.70   18377.66   2949.02   21230.79   2271.80   43.482  3.5425 46.822  2.5217 -3.340542      4.348398  
1 1 1 1   -13 27 o 35.186  1.8491 11987.63   1252.10   14258.41   1824.74   9967.09    1721.26   38.347  2.4772 32.005  2.8135 6.342365       3.748645  
1 1 1 1   -13 28 o 44.550  2.0546 19204.98   1762.94   18510.20   2891.64   19616.00   2224.08   43.646  3.4588 44.999  2.5700 -1.352333      4.309115  
1 1 1 1   -13 29 o 38.162  2.0290 14102.50   1490.00   14060.34   2472.36   14126.54   1867.19   38.007  3.4044 38.164  2.5480 -0.1569252     4.252311  
1 1 1 1   -13 30 f 33.843  2.0079 11098.29   1306.44   9044.33    2150.44   12299.83   1644.76   30.375  3.7451 35.609  2.4058 -5.234173      4.451314  
1 1 1 1   -13 31 o 11.086  4.0070 977.513    1100.82   977.513    1100.82   0.0000     0.0000    11.086  4.0070 ?       ?      0.000000       4.006958  
1 1 1 1   -12 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -12 1  o 91.595  3.0119 81097.76   5320.54   81746.98   7585.38   80468.98   7464.81   91.910  4.2853 91.189  4.2505 0.7212219      6.035785  
1 1 1 1   -12 2  f 115.837 3.4872 129684.70  7792.11   121120.60  11065.32  138109.09  10974.66  111.880 5.1350 119.499 4.7650 -7.619637      7.005283  
1 1 1 1   -12 3  o 191.488 5.1552 354322.31  19046.72  336379.50  26981.57  372144.81  26890.94  186.493 7.5069 196.187 7.1092 -9.694077      10.33903  
1 1 1 1   -12 4  o 49.157  2.3012 23384.46   2178.55   19807.79   3104.51   26854.51   3057.88   45.149  3.5901 52.650  3.0201 -7.500500      4.691435  
1 1 1 1   -12 5  o 52.189  2.3386 26353.21   2351.09   21877.04   3345.49   30721.06   3304.76   47.456  3.6791 56.323  3.0497 -8.866344      4.778714  
1 1 1 1   -12 6  o 223.796 8.3436 484291.59  35997.57  0.0000     0.0000    484291.59  35997.57  ?       ?      223.796 8.3436 0.000000       8.343583  
1 1 1 1   -12 7  o 222.760 5.8739 479487.41  25247.22  472064.81  35735.46  486884.81  35674.55  220.947 8.3902 224.399 8.2461 -3.451660      11.76406  
1 1 1 1   -12 8  o 87.608  2.9184 74194.02   4930.78   67643.05   6996.79   80657.27   6949.79   83.584  4.3495 91.309  3.9505 -7.725204      5.875798  
1 1 1 1   -12 9  f 63.126  3.5313 38598.48   4287.80   0.0000     0.0000    38598.48   4287.80   ?       ?      63.126  3.5313 0.000000       3.531283  
1 1 1 1   -12 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -12 11 o 109.522 4.7592 116043.70  10042.11  116043.70  10042.11  0.0000     0.0000    109.522 4.7592 ?       ?      0.000000       4.759177  
1 1 1 1   -12 12 o 344.928 15.322 1151100.00 101810.10 1151100.00 101810.10 0.0000     0.0000    344.928 15.322 ?       ?      0.000000       15.32208  
1 1 1 1   -12 13 o 97.628  3.1286 92127.94   5891.12   78039.41   8361.58   106014.30  8301.37   89.769  4.8411 104.700 4.1136 -14.93115      6.352748  
1 1 1 1   -12 14 o 58.968  3.4987 33694.05   3966.36   0.0000     0.0000    33694.05   3966.36   ?       ?      58.968  3.4987 0.000000       3.498692  
1 1 1 1   -12 15 o 137.320 4.0913 182242.30  10837.83  199831.20  14634.19  160877.80  16128.56  143.760 5.2801 128.913 6.4994 14.84726       8.373825  
1 1 1 1   -12 16 o 82.619  2.8506 65989.32   4541.50   57565.35   6420.58   74424.21   6424.74   77.090  4.3301 87.710  3.8020 -10.62035      5.762349  
1 1 1 1   -12 17 o 13.386  2.7608 1794.37    689.991   1135.64    992.121   2411.46    960.249   11.285  3.8234 15.508  3.3072 -4.223053      5.055345  
1 1 1 1   -12 18 o 79.096  3.9601 60562.01   6029.90   60562.01   6029.90   0.0000     0.0000    79.096  3.9601 ?       ?      0.000000       3.960112  
1 1 1 1   -12 19 o 15.921  2.4046 2502.79    716.314   1734.15    1153.35   2985.47    913.956   13.393  4.0865 17.361  2.8229 -3.967686      4.966695  
1 1 1 1   -12 20 o 136.818 3.9357 180901.80  10388.27  181442.50  14664.83  180357.00  14717.77  136.966 5.5557 136.553 5.5928 0.4125214      7.883208  
1 1 1 1   -12 21 o 71.386  2.5636 49270.61   3528.44   39436.16   4733.41   61569.38   5293.35   63.790  3.8604 79.777  3.4439 -15.98695      5.173265  
1 1 1 1   -12 22 o 106.365 3.3066 109349.60  6784.02   112775.80  9564.60   105881.00  9623.78   107.973 4.5975 104.606 4.7765 3.366814       6.629570  
1 1 1 1   -12 23 o 98.654  3.1669 94076.20   6025.76   88245.05   8534.29   99873.09   8509.18   95.484  4.6420 101.608 4.3465 -6.123421      6.359256  
1 1 1 1   -12 24 o 50.285  2.3845 24470.89   2309.04   25893.62   3241.53   23005.31   3289.98   51.681  3.2645 48.683  3.5232 2.997822       4.803060  
1 1 1 1   -12 25 o 27.586  2.2600 7397.50    1193.48   7812.44    1666.70   6960.81    1709.80   28.274  3.1033 26.633  3.4018 1.641329       4.604627  
1 1 1 1   -12 26 o 82.852  2.8807 66363.44   4602.27   60423.87   6469.10   72450.27   6548.81   78.990  4.2564 86.531  3.9291 -7.540741      5.792683  
1 1 1 1   -12 27 o 91.352  3.0230 80670.51   5325.90   80263.96   7448.94   81095.72   7617.82   91.073  4.2469 91.541  4.3213 -0.4682159     6.058861  
1 1 1 1   -12 28 o 53.574  2.4860 27773.77   2565.06   29454.19   3602.25   26045.30   3653.39   55.125  3.4003 51.805  3.6755 3.319717       5.007141  
1 1 1 1   -12 29 o 68.767  2.6663 45730.93   3534.23   41248.12   4955.97   50369.70   5041.44   65.239  3.9522 72.133  3.6307 -6.894310      5.366687  
1 1 1 1   -12 30 o 31.015  3.1905 9386.49    1883.72   9386.49    1883.72   0.0000     0.0000    31.015  3.1905 ?       ?      0.000000       3.190456  
1 1 1 1   -12 31 f 30.237  2.2715 8878.27    1316.72   9833.76    1833.68   7861.11    1891.93   31.769  3.0253 28.313  3.5371 3.455914       4.654363  
1 1 1 1   -11 0  o 200.387 5.3792 388015.91  20798.17  367491.09  29494.20  408316.31  29332.59  194.927 7.8510 205.502 7.4031 -10.57558      10.79093  
1 1 1 1   -11 1  o 298.620 7.6989 861640.62  44362.68  839380.69  62815.83  883790.88  62661.07  294.628 11.060 302.344 10.749 -7.715607      15.42237  
1 1 1 1   -11 2  o 204.334 5.4241 403446.09  21385.28  438443.69  30307.47  368743.09  30179.65  212.959 7.3804 195.252 8.0207 17.70695       10.89966  
1 1 1 1   -11 3  o 238.288 6.2339 548658.62  28662.85  561350.12  40589.99  536034.88  40481.01  240.953 8.7373 235.443 8.9191 5.509933       12.48564  
1 1 1 1   -11 4  f 168.114 4.6148 273109.19  14968.53  256246.59  21209.60  289842.41  21128.04  162.763 6.7623 173.137 6.3295 -10.37485      9.262372  
1 1 1 1   -11 5  o 208.531 5.5380 420189.81  22282.81  416928.41  31550.10  423435.69  31475.33  207.643 7.8821 209.263 7.8021 -1.619461      11.09052  
1 1 1 1   -11 6  f 303.534 7.8150 890229.69  45772.56  825167.38  64769.39  955142.81  64695.03  292.102 11.504 314.329 10.673 -22.22665      15.69266  
1 1 1 1   -11 7  o 216.938 5.7387 454753.41  24021.33  443578.69  34007.86  465880.09  33934.83  214.173 8.2375 219.507 8.0186 -5.333786      11.49584  
1 1 1 1   -11 8  o 333.460 8.5309 1074413.00 54892.60  1046730.00 77667.13  1102044.00 77592.65  329.016 12.245 337.621 11.919 -8.604828      17.08796  
1 1 1 1   -11 9  o 191.352 5.4932 353853.81  20278.67  334855.31  31231.01  367702.31  26664.14  186.017 8.7179 195.012 7.0919 -8.995117      11.23819  
1 1 1 1   -11 10 o 197.376 7.4908 376714.09  28501.09  376714.09  28501.09  0.0000     0.0000    197.376 7.4908 ?       ?      0.000000       7.490783  
1 1 1 1   -11 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -11 12 o 246.641 6.4426 587793.62  30660.99  579693.31  43382.75  595877.81  43339.64  244.846 9.1911 248.250 9.0551 -3.404144      12.90235  
1 1 1 1   -11 13 o 87.236  2.8708 73563.27   4829.81   67772.27   6965.05   78927.13   6703.25   83.666  4.3254 90.327  3.8515 -6.661720      5.791661  
1 1 1 1   -11 14 o 64.008  2.5434 39624.03   3137.78   44190.23   4448.01   35100.75   4427.06   67.563  3.4201 60.170  3.8297 7.392731       5.134583  
1 1 1 1   -11 15 o 43.864  2.0313 18618.21   1716.02   15099.09   2145.76   24862.55   2858.29   39.442  2.8360 50.658  2.9342 -11.21601      4.080746  
1 1 1 1   -11 16 o 158.772 4.4119 243601.70  13514.80  237371.09  19105.88  249841.41  19119.77  156.661 6.3281 160.736 6.1709 -4.075073      8.838805  
1 1 1 1   -11 17 o 41.321  3.2789 16590.61   2595.10   16590.61   2595.10   0.0000     0.0000    41.321  3.2789 ?       ?      0.000000       3.278909  
1 1 1 1   -11 18 o 85.303  2.8493 70342.06   4687.24   65381.27   6488.59   75755.95   6778.42   82.184  4.1012 88.485  3.9769 -6.301239      5.712705  
1 1 1 1   -11 19 o 85.525  2.9123 70711.11   4803.21   74698.16   6780.01   66693.91   6805.59   87.863  4.0063 82.999  4.2601 4.863785       5.847962  
1 1 1 1   -11 20 o 44.298  2.3408 19001.25   1995.44   19532.15   2818.59   18467.79   2825.39   44.856  3.2763 43.602  3.3818 1.254040       4.708607  
1 1 1 1   -11 21 o 126.655 3.7166 155031.30  9080.89   148413.20  12810.66  161715.30  12874.22  123.859 5.3684 129.309 5.1658 -5.449814      7.450180  
1 1 1 1   -11 22 o 150.001 4.2268 217436.91  12232.21  225918.30  17262.14  208882.80  17336.01  152.847 5.8589 146.952 6.1220 5.895218       8.473821  
1 1 1 1   -11 23 o 46.476  2.3424 20910.51   2095.65   19942.18   2941.65   21908.44   2986.26   45.319  3.3856 47.520  3.2740 -2.201363      4.709715  
1 1 1 1   -11 24 o 124.364 3.7687 149481.50  9041.00   130210.50  13243.56  166301.30  12372.62  115.973 5.9329 131.143 4.8938 -15.17058      7.690811  
1 1 1 1   -11 25 o 63.417  2.5492 38896.75   3115.73   37961.96   4365.73   39867.11   4448.04   62.596  3.6270 64.154  3.6047 -1.557892      5.113574  
1 1 1 1   -11 26 o 68.266  2.6503 45067.50   3487.47   39562.91   4897.52   50729.95   4967.25   63.885  3.9895 72.395  3.5638 -8.509678      5.349503  
1 1 1 1   -11 27 o 89.571  3.0088 77558.38   5197.21   78822.40   7302.00   76260.59   7398.90   90.252  4.2010 88.763  4.3293 1.488144       6.032481  
1 1 1 1   -11 28 o 66.712  2.6441 43041.09   3399.70   44909.49   4769.21   41110.82   4847.53   68.100  3.6395 65.135  3.8712 2.965721       5.313403  
1 1 1 1   -11 29 o 37.594  2.2519 13695.94   1627.44   13695.94   1627.44   0.0000     0.0000    37.594  2.2519 ?       ?      0.000000       2.251917  
1 1 1 1   -11 30 o 49.085  2.3816 23319.02   2250.84   22493.00   3139.03   24193.19   3229.24   48.144  3.3980 49.941  3.3679 -1.797180      4.784221  
1 1 1 1   -11 31 o 64.929  2.5919 40772.63   3243.55   40861.63   4528.85   40678.90   4647.59   64.951  3.6249 64.799  3.7297 0.1517944      5.201029  
1 1 1 1   -10 0  o 79.145  2.7923 60560.44   4261.23   51916.73   6105.61   68769.14   5949.99   73.197  4.3387 84.312  3.6630 -11.11481      5.678193  
1 1 1 1   -10 1  o 208.098 5.5381 418451.09  22237.00  410296.41  31527.05  426524.41  31369.27  205.981 7.9404 210.028 7.7472 -4.047119      11.09361  
1 1 1 1   -10 2  o 266.026 6.8905 683813.19  35370.12  705054.19  50084.15  662679.31  49957.89  270.045 9.6190 261.783 9.8996 8.261902       13.80312  
1 1 1 1   -10 3  o 278.684 7.1967 750435.81  38699.99  765776.81  54778.91  735149.31  54681.32  281.431 10.095 275.731 10.287 5.699860       14.41299  
1 1 1 1   -10 4  o 225.216 5.9248 490117.50  25746.92  499506.09  36452.66  480771.00  36370.77  227.290 8.3187 222.975 8.4616 4.314423       11.86589  
1 1 1 1   -10 5  o 317.770 8.1563 975688.38  50012.46  921617.81  70768.10  1029638.00 70688.57  308.712 11.892 326.351 11.233 -17.63916      16.35849  
1 1 1 1   -10 6  o 270.419 7.0011 706585.12  36531.48  716631.88  51702.12  696568.31  51624.60  272.248 9.8499 268.400 9.9770 3.847870       14.02003  
1 1 1 1   -10 7  o 257.975 6.7132 643056.12  33417.21  621836.69  47298.39  664205.00  47219.86  253.584 9.6759 262.105 9.3436 -8.520752      13.45089  
1 1 1 1   -10 8  o 104.555 4.6118 105763.90  9289.09   105763.90  9289.09   0.0000     0.0000    104.555 4.6118 ?       ?      0.000000       4.611756  
1 1 1 1   -10 9  o 143.988 4.0773 200355.50  11326.52  191417.50  16051.94  209218.59  15984.51  140.672 5.9219 147.089 5.6376 -6.417816      8.176287  
1 1 1 1   -10 10 f 113.752 4.8492 125171.60  10628.24  0.0000     0.0000    125171.60  10628.24  ?       ?      113.752 4.8492 0.000000       4.849203  
1 1 1 1   -10 11 o 316.021 11.474 965614.81  69908.66  0.0000     0.0000    965614.81  69908.66  ?       ?      316.021 11.474 0.000000       11.47378  
1 1 1 1   -10 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -10 13 o 177.235 5.1301 303571.19  17540.56  287425.69  26829.40  315624.09  23180.83  172.340 8.0836 180.672 6.6551 -8.332108      10.47068  
1 1 1 1   -10 14 f 168.654 4.6313 274865.09  15070.11  272511.69  21320.59  277214.91  21304.12  167.864 6.5895 169.311 6.5277 -1.446991      9.275421  
1 1 1 1   -10 15 o 264.120 9.7176 674512.31  49482.35  674512.31  49482.35  0.0000     0.0000    264.120 9.7176 ?       ?      0.000000       9.717630  
1 1 1 1   -10 16 o 163.169 5.1524 257340.30  16215.45  272610.91  22936.49  242081.30  22927.72  167.874 7.0907 158.157 7.5282 9.717163       10.34177  
1 1 1 1   -10 17 o 110.872 3.3935 118808.90  7257.40   126428.60  10252.89  111157.50  10274.16  114.331 4.6533 107.177 4.9774 7.153847       6.813792  
1 1 1 1   -10 18 o 236.242 6.8409 539359.38  31177.41  593326.62  48609.39  501642.81  40636.98  247.674 10.184 227.740 9.2589 19.93413       13.76410  
1 1 1 1   -10 19 o 109.162 3.3585 115174.80  7071.77   113205.80  9980.23   117160.20  10021.90  108.171 4.7894 110.050 4.7265 -1.879402      6.728926  
1 1 1 1   -10 20 o 112.834 3.4348 123050.10  7475.99   122837.70  10543.37  123264.80  10602.18  112.684 4.8563 112.880 4.8750 -0.1952667     6.881103  
1 1 1 1   -10 21 o 141.446 4.2070 193359.91  11479.27  177032.59  17117.96  206702.59  15474.46  135.243 6.5737 146.207 5.4902 -10.96378      8.564834  
1 1 1 1   -10 22 o 67.676  2.6159 44291.71   3412.50   44206.84   4801.34   44378.35   4851.05   67.561  3.6940 67.691  3.7252 -0.1296158     5.246211  
1 1 1 1   -10 23 o 41.816  2.3015 16935.26   1851.42   14683.62   2595.45   19268.02   2641.78   38.839  3.4978 44.563  3.0888 -5.724850      4.666368  
1 1 1 1   -10 24 o 66.673  2.4071 42980.46   3094.33   42539.39   4068.60   43585.62   4765.71   66.297  3.1871 67.083  3.6928 -0.7862549     4.877979  
1 1 1 1   -10 25 o 84.571  2.8329 69139.76   4620.34   63829.12   6349.38   75116.86   6736.03   81.202  4.0618 88.111  3.9688 -6.908676      5.678873  
1 1 1 1   -10 26 f 24.449  2.2860 5822.42    1066.84   6274.12    1483.81   5339.03    1534.97   25.301  3.1015 23.251  3.5292 2.050028       4.698357  
1 1 1 1   -10 27 f 61.930  2.5787 37098.87   3077.44   40138.17   4318.51   33962.97   4386.61   64.379  3.4865 59.181  3.8592 5.197922       5.200819  
1 1 1 1   -10 28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -10 29 o 102.831 3.2461 102207.00  6438.33   101114.80  9038.78   103332.00  9173.06   102.228 4.5901 103.344 4.6078 -1.116158      6.503870  
1 1 1 1   -10 30 o 63.203  2.3240 38624.02   2831.80   38950.48   4363.33   38386.45   3722.19   63.411  3.5776 62.976  3.0698 0.4354630      4.714064  
1 1 1 1   -10 31 o 39.816  2.3030 15358.91   1763.28   15550.31   2450.88   15153.55   2538.74   40.002  3.1992 39.472  3.3624 0.5304871      4.641191  
1 1 1 1   -9  0  o 103.998 3.2366 104536.70  6492.51   107830.20  9272.19   101368.70  9094.00   105.576 4.5584 102.356 4.6124 3.220596       6.484871  
1 1 1 1   -9  1  o 207.835 5.5268 417390.09  22163.31  415570.41  31410.70  419194.41  31277.03  207.305 7.8600 208.211 7.7922 -0.9058075     11.06789  
1 1 1 1   -9  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -9  3  o 144.567 4.0793 201967.80  11377.58  208759.20  16124.18  195233.30  16056.70  146.926 5.6934 142.072 5.8648 4.853882       8.173804  
1 1 1 1   -9  4  o 106.243 3.2740 109097.60  6709.44   104293.90  9515.06   113848.30  9462.33   103.818 4.7584 108.489 4.5262 -4.670700      6.567312  
1 1 1 1   -9  5  o 158.395 6.2077 242632.30  18952.27  0.0000     0.0000    242632.30  18952.27  ?       ?      158.395 6.2077 0.000000       6.207718  
1 1 1 1   -9  6  o 228.430 6.0134 504204.81  26504.68  480792.19  37519.32  527527.81  37447.35  222.970 8.7301 233.587 8.3145 -10.61668      12.05594  
1 1 1 1   -9  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -9  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -9  9  o 201.161 5.3796 391018.50  20880.14  359618.41  29563.58  422272.09  29494.51  192.820 7.9563 208.992 7.3190 -16.17244      10.81065  
1 1 1 1   -9  10 o 248.666 6.5069 597488.31  31221.07  520944.91  44185.68  673807.50  44120.92  232.061 9.8820 264.018 8.6650 -31.95720      13.14292  
1 1 1 1   -9  11 o 191.996 5.1584 356202.50  19109.29  358162.59  27055.63  354251.41  26993.72  192.455 7.2927 191.399 7.3164 1.056122       10.33014  
1 1 1 1   -9  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -9  13 o 119.757 5.0565 138730.59  11668.18  138730.59  11668.18  0.0000     0.0000    119.757 5.0565 ?       ?      0.000000       5.056527  
1 1 1 1   -9  14 o 124.504 3.8395 149823.80  9220.80   174899.20  13581.98  128385.40  12558.44  134.482 5.2396 115.168 5.6638 19.31373       7.715710  
1 1 1 1   -9  15 o 144.892 4.1053 202879.41  11475.81  216724.41  16229.22  189034.30  16229.28  149.709 5.6233 139.787 6.0259 9.921814       8.242173  
1 1 1 1   -9  16 o 139.642 4.1905 188460.59  11288.00  187454.20  16836.16  189282.41  15214.08  139.189 6.2795 139.895 5.6429 -0.7056122     8.442472  
1 1 1 1   -9  17 o 83.718  2.8741 67756.05   4639.85   65937.46   6551.44   69586.13   6572.10   82.532  4.1234 84.796  4.0248 -2.263023      5.762089  
1 1 1 1   -9  18 o 220.358 6.4042 469272.00  27224.50  513930.69  42273.02  437622.91  35587.02  230.506 9.5167 212.710 8.6813 17.79576       12.88150  
1 1 1 1   -9  19 o 102.435 3.2276 101421.00  6377.06   103884.50  8995.99   98932.72   9041.25   103.625 4.5060 101.114 4.6424 2.510811       6.469657  
1 1 1 1   -9  20 f 186.414 5.0432 335794.31  18138.91  339663.81  25612.85  331900.91  25691.93  187.419 7.0892 185.258 7.1948 2.161224       10.10056  
1 1 1 1   -9  21 f 74.463  3.8801 53684.96   5560.51   0.0000     0.0000    53684.96   5560.51   ?       ?      74.463  3.8801 0.000000       3.880148  
1 1 1 1   -9  22 o 117.373 3.5319 133147.50  7996.68   140235.50  11268.73  125957.20  11349.74  120.414 4.8558 114.095 5.1644 6.318642       7.088680  
1 1 1 1   -9  23 o 39.512  2.2867 15125.25   1737.45   14590.15   2435.28   15679.99   2479.57   38.732  3.2867 40.168  3.2235 -1.435707      4.603635  
1 1 1 1   -9  24 o 46.743  2.3371 21149.95   2103.03   19195.38   2938.96   23200.98   3010.61   44.452  3.4505 48.913  3.2048 -4.460590      4.709206  
1 1 1 1   -9  25 o 42.755  1.8680 17684.71   1538.68   16355.62   2610.51   18392.27   1904.71   41.022  3.3236 43.584  2.2708 -2.562580      4.025294  
1 1 1 1   -9  26 o 71.212  2.5357 49029.97   3481.73   56803.29   5223.74   42816.19   4670.42   76.617  3.5400 66.489  3.6513 10.12769       5.085621  
1 1 1 1   -9  27 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -9  28 o 75.747  2.6286 55469.30   3839.39   55606.92   5164.74   55299.32   5740.18   75.804  3.5377 75.573  3.9467 0.2306519      5.300199  
1 1 1 1   -9  29 o 66.155  2.6011 42325.51   3316.69   40760.77   4632.98   43970.44   4750.22   64.865  3.7140 67.381  3.6642 -2.516258      5.217296  
1 1 1 1   -9  30 o 58.798  2.5021 33443.06   2834.62   34397.56   3952.53   32432.24   4067.46   59.585  3.4496 57.839  3.6602 1.746067       5.029603  
1 1 1 1   -9  31 o 43.786  2.3299 18564.90   1963.08   17726.28   2726.40   19467.74   2828.87   42.716  3.3313 44.780  3.2942 -2.064030      4.684990  
1 1 1 1   -8  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -8  1  o 137.644 3.9235 183091.41  10418.87  205018.00  14782.86  161449.30  14686.61  145.617 5.2654 129.171 5.9030 16.44606       7.910149  
1 1 1 1   -8  2  o 118.700 3.5285 136171.20  8079.56   141241.50  11458.05  131156.91  11394.66  120.843 4.9200 116.435 5.0797 4.408226       7.071761  
1 1 1 1   -8  3  o 237.821 6.2228 546507.19  28555.40  569418.38  40410.04  523656.31  40356.88  242.684 8.6360 232.701 8.9972 9.982620       12.47116  
1 1 1 1   -8  4  o 189.489 5.1021 346964.00  18653.98  325975.91  26405.69  367872.91  26355.82  183.584 7.4635 195.060 7.0078 -11.47658      10.23782  
1 1 1 1   -8  5  o 122.409 3.7376 144821.70  8825.24   149487.00  12974.54  140804.70  12039.41  124.305 5.4177 120.645 5.1794 3.660446       7.495193  
1 1 1 1   -8  6  o 246.218 6.4291 585783.12  30544.03  583879.62  43227.69  587681.12  43163.94  245.732 9.1248 246.534 9.0815 -0.8013153     12.87386  
1 1 1 1   -8  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -8  8  o 79.114  2.7691 60511.17   4224.19   53813.86   5998.58   67099.41   5949.53   74.536  4.1841 83.278  3.7086 -8.742149      5.591121  
1 1 1 1   -8  9  o 112.448 3.4072 122209.60  7390.60   115419.10  10481.70  128923.30  10422.33  109.216 4.9826 115.454 4.6841 -6.237602      6.838704  
1 1 1 1   -8  10 o 161.833 4.7212 253106.30  14739.68  235114.80  22372.62  266904.91  19592.97  155.863 7.4542 166.144 6.1169 -10.28050      9.642701  
1 1 1 1   -8  11 o 133.237 3.9959 171569.30  10270.26  159042.00  15258.93  181944.59  13886.57  128.189 6.1819 137.168 5.2519 -8.978409      8.111651  
1 1 1 1   -8  12 o 135.335 5.5041 177147.59  14355.44  0.0000     0.0000    177147.59  14355.44  ?       ?      135.335 5.5041 0.000000       5.504085  
1 1 1 1   -8  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -8  14 o 145.276 4.3217 203972.59  12111.33  198661.70  18161.95  208225.59  16252.66  143.285 6.5810 146.735 5.7465 -3.450592      8.736814  
1 1 1 1   -8  15 o 76.552  2.7438 56659.85   4049.90   49602.37   5726.58   63721.47   5728.26   71.551  4.1622 81.152  3.6645 -9.600929      5.545517  
1 1 1 1   -8  16 o 44.408  3.2849 19146.91   2797.21   0.0000     0.0000    19146.91   2797.21   ?       ?      44.408  3.2849 0.000000       3.284859  
1 1 1 1   -8  17 o 142.951 4.0643 197480.70  11208.87  191961.00  15830.92  203029.50  15872.65  140.875 5.8315 144.893 5.6835 -4.017197      8.143029  
1 1 1 1   -8  18 o 47.530  2.3537 21867.13   2153.74   24982.00   3040.99   18732.26   3050.73   50.769  3.1166 43.895  3.6313 6.873890       4.785351  
1 1 1 1   -8  19 o 90.540  2.9698 79240.79   5185.71   74649.20   7239.27   84080.03   7431.93   87.821  4.2813 93.222  4.1384 -5.401360      5.954532  
1 1 1 1   -8  20 o 127.432 3.8756 156949.41  9526.59   158023.70  12945.62  155680.41  14069.75  127.819 5.2556 126.844 5.7587 0.9746857      7.796401  
1 1 1 1   -8  21 f 178.080 5.1525 306474.69  17701.47  322293.19  23385.01  285248.91  27088.69  182.574 6.6435 171.679 8.1940 10.89444       10.54880  
1 1 1 1   -8  22 o 66.481  3.6529 42805.74   4671.87   42805.74   4671.87   0.0000     0.0000    66.481  3.6529 ?       ?      0.000000       3.652888  
1 1 1 1   -8  23 o 64.627  3.6722 40460.07   4564.33   0.0000     0.0000    40460.07   4564.33   ?       ?      64.627  3.6722 0.000000       3.672183  
1 1 1 1   -8  24 o 55.183  2.4355 29461.33   2589.16   29922.50   3619.74   28978.19   3704.99   55.564  3.3894 54.668  3.5282 0.8958740      4.892463  
1 1 1 1   -8  25 o 66.575  2.5979 42863.03   3333.76   46599.39   4673.97   38993.70   4756.41   69.381  3.4996 63.427  3.9019 5.953236       5.241421  
1 1 1 1   -8  26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -8  27 o 36.263  2.2742 12747.35   1584.58   17128.33   2234.51   8315.61    2247.42   42.026  2.7686 29.057  4.1205 12.96906       4.964214  
1 1 1 1   -8  28 o 44.898  2.3266 19517.60   2010.49   18681.47   2803.67   20402.68   2884.57   43.858  3.3351 45.850  3.2794 -1.991127      4.677333  
1 1 1 1   -8  29 o 12.366  2.5502 1531.48    588.807   1563.31    892.082   1506.92    783.787   12.558  3.5315 12.277  3.2539 0.2809877      4.802026  
1 1 1 1   -8  30 o 48.085  2.3759 22381.02   2199.50   24963.88   3060.54   19622.12   3163.12   50.749  3.1381 44.929  3.6777 5.820393       4.834596  
1 1 1 1   -8  31 o 63.978  2.5741 39587.47   3173.92   37744.48   4421.09   41547.51   4559.32   62.412  3.6844 65.495  3.6187 -3.082912      5.164253  
1 1 1 1   -7  0  o 154.736 4.3322 231378.50  12933.10  217145.20  18361.57  245392.59  18219.60  149.825 6.3604 159.305 5.9325 -9.480194      8.697669  
1 1 1 1   -7  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -7  2  f 109.699 3.3392 116307.00  7065.85   131833.30  10016.33  100926.90  9969.06   116.761 4.4502 102.110 5.0713 14.65084       6.746992  
1 1 1 1   -7  3  o 93.616  3.0272 84714.27   5465.80   78403.60   7744.46   90977.39   7715.23   89.998  4.4698 96.978  4.1290 -6.980019      6.085026  
1 1 1 1   -7  4  f 110.807 4.7635 118777.60  10169.68  0.0000     0.0000    118777.60  10169.68  ?       ?      110.807 4.7635 0.000000       4.763506  
1 1 1 1   -7  5  o 136.129 3.9011 179084.80  10245.24  184309.30  14510.73  173891.50  14467.27  138.050 5.4536 134.079 5.5995 3.970535       7.816407  
1 1 1 1   -7  6  o 73.612  2.6673 52391.75   3785.54   52419.45   5373.69   52364.47   5333.64   73.582  3.7944 73.544  3.7679 0.3733826E-01  5.347357  
1 1 1 1   -7  7  o 81.316  3.9874 64001.55   6242.58   64001.55   6242.58   0.0000     0.0000    81.316  3.9874 ?       ?      0.000000       3.987373  
1 1 1 1   -7  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -7  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -7  10 o 123.574 3.6335 147581.50  8661.86   155788.59  12274.98  139441.70  12224.60  126.920 5.0179 120.054 5.2856 6.865799       7.288115  
1 1 1 1   -7  11 o 58.443  3.4442 33095.07   3870.08   0.0000     0.0000    33095.07   3870.08   ?       ?      58.443  3.4442 0.000000       3.444226  
1 1 1 1   -7  12 o 216.036 5.7154 450979.59  23824.23  472829.00  33714.94  429188.19  33670.20  221.144 7.9071 210.663 8.2923 10.48099       11.45798  
1 1 1 1   -7  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -7  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -7  15 o 83.853  2.8719 67974.21   4643.74   72568.38   6564.00   63370.93   6570.50   86.602  3.9350 80.901  4.2200 5.700371       5.770038  
1 1 1 1   -7  16 o 198.655 5.3185 381336.09  20385.65  369914.41  28810.69  392788.00  28848.69  195.578 7.6426 201.551 7.4243 -5.973206      10.65501  
1 1 1 1   -7  17 o 39.685  3.2387 15308.55   2460.56   15308.55   2460.56   0.0000     0.0000    39.685  3.2387 ?       ?      0.000000       3.238679  
1 1 1 1   -7  18 o 95.096  4.3552 87504.51   7977.01   87504.51   7977.01   0.0000     0.0000    95.096  4.3552 ?       ?      0.000000       4.355164  
1 1 1 1   -7  19 o 92.618  3.0389 82919.01   5428.21   83129.13   7642.26   82705.05   7711.49   92.686  4.2811 92.446  4.3314 0.2395706      6.090041  
1 1 1 1   -7  20 o 120.831 3.6896 141110.20  8599.49   126676.30  12554.85  153867.00  11802.97  114.396 5.7009 126.140 4.8542 -11.74410      7.487582  
1 1 1 1   -7  21 o 153.097 4.2847 226503.30  12655.71  218630.70  17847.34  234465.70  17948.83  150.346 6.1599 155.711 5.9799 -5.365295      8.585078  
1 1 1 1   -7  22 o 31.060  2.2613 9364.95    1347.12   8561.65    1887.60   10198.78   1923.14   29.586  3.3632 32.350  3.1168 -2.763151      4.585413  
1 1 1 1   -7  23 o 81.661  2.8375 64469.07   4468.11   62876.39   6267.75   66114.79   6371.25   80.593  4.0399 82.650  4.0036 -2.056236      5.687653  
1 1 1 1   -7  24 o 101.620 4.5202 99911.49   8848.65   99911.49   8848.65   0.0000     0.0000    101.620 4.5202 ?       ?      0.000000       4.520192  
1 1 1 1   -7  25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -7  26 o 31.762  2.1924 9787.50    1336.53   11347.61   1858.87   8117.83    1923.04   34.163  2.8433 28.779  3.5342 5.384020       4.535934  
1 1 1 1   -7  27 o 31.806  2.1985 9815.09    1342.09   11641.52   1866.55   7860.13    1931.10   34.608  2.8171 28.301  3.6157 6.306347       4.583603  
1 1 1 1   -7  28 o 43.798  2.3092 18574.31   1946.29   15563.73   2706.31   21799.43   2801.08   39.991  3.5407 47.414  3.0756 -7.423557      4.690026  
1 1 1 1   -7  29 o 13.983  2.6232 1949.90    682.365   1756.68    953.479   2152.76    976.969   13.277  3.6199 14.639  3.5028 -1.361377      5.037129  
1 1 1 1   -7  30 o 36.179  1.8244 12671.49   1270.62   13722.95   2221.11   12159.99   1549.15   37.572  3.0883 35.414  2.2772 2.158104       3.837124  
1 1 1 1   -7  31 o 95.725  3.1178 88575.63   5756.07   88798.24   8053.28   88343.11   8230.23   95.797  4.3645 95.546  4.4728 0.2513351      6.249367  
1 1 1 1   -6  0  o 55.196  2.4069 29474.52   2559.53   21254.33   3658.00   37359.45   3582.63   46.737  4.0941 62.129  2.9947 -15.39196      5.072437  
1 1 1 1   -6  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -6  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -6  3  o 209.466 7.8743 424266.59  31796.62  0.0000     0.0000    424266.59  31796.62  ?       ?      209.466 7.8743 0.000000       7.874306  
1 1 1 1   -6  4  o 65.504  2.5313 41493.96   3196.09   40609.56   4531.55   42369.36   4508.46   64.748  3.6386 66.146  3.5423 -1.397614      5.078118  
1 1 1 1   -6  5  o 106.151 3.2763 108908.70  6708.31   108730.60  9504.45   109085.60  9469.62   106.013 4.6537 106.187 4.6289 -0.1743088     6.563800  
1 1 1 1   -6  6  o 131.201 3.7982 166354.91  9613.64   166285.09  13614.18  166424.41  13577.38  131.117 5.3880 131.173 5.3711 -0.5567932E-01 7.607821  
1 1 1 1   -6  7  o 165.774 6.4659 265761.50  20660.38  265761.50  20660.38  0.0000     0.0000    165.774 6.4659 ?       ?      0.000000       6.465858  
1 1 1 1   -6  8  o 154.815 4.3161 231614.41  12891.75  224800.70  18253.01  238396.41  18210.44  152.454 6.2126 157.012 6.0168 -4.557526      8.648620  
1 1 1 1   -6  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -6  10 o 60.861  2.4673 35824.93   2893.90   35773.36   4108.85   35875.70   4076.53   60.765  3.5164 60.854  3.4833 -0.8906174E-01 4.949564  
1 1 1 1   -6  11 o 101.323 4.5889 99335.21   8956.11   99335.21   8956.11   0.0000     0.0000    101.323 4.5889 ?       ?      0.000000       4.588934  
1 1 1 1   -6  12 o 294.500 7.5893 838026.31  43127.25  809187.81  61008.08  866832.62  60974.22  289.277 10.940 299.432 10.561 -10.15439      15.20593  
1 1 1 1   -6  13 o 194.672 7.3964 366463.91  27756.38  0.0000     0.0000    366463.91  27756.38  ?       ?      194.672 7.3964 0.000000       7.396416  
1 1 1 1   -6  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -6  15 o 56.672  3.4703 31129.13   3779.89   0.0000     0.0000    31129.13   3779.89   ?       ?      56.672  3.4703 0.000000       3.470291  
1 1 1 1   -6  16 o 206.486 7.7869 412284.50  30995.97  412284.50  30995.97  0.0000     0.0000    206.486 7.7869 ?       ?      0.000000       7.786897  
1 1 1 1   -6  17 o 226.398 5.9728 495275.91  26091.51  509487.19  36863.98  481010.59  36934.06  229.552 8.3294 223.026 8.5912 6.526001       11.96609  
1 1 1 1   -6  18 o 97.292  3.1207 91496.02   5855.96   79257.52   8268.40   103812.90  8294.82   90.474  4.7489 103.604 4.1541 -13.13028      6.309426  
1 1 1 1   -6  19 o 28.869  2.2740 8097.72    1257.58   9428.98    1779.04   6768.10    1777.94   31.105  2.9988 26.229  3.6052 4.875296       4.689379  
1 1 1 1   -6  20 o 230.849 6.1030 514942.81  27184.50  580062.81  38390.95  449457.09  38498.64  244.962 8.1265 215.548 9.2702 29.41454       12.32786  
1 1 1 1   -6  21 o 81.676  3.9964 64569.23   6284.47   64569.23   6284.47   0.0000     0.0000    81.676  3.9964 ?       ?      0.000000       3.996370  
1 1 1 1   -6  22 o 43.651  2.3055 18450.15   1936.61   18031.97   2703.11   18891.15   2775.90   43.090  3.2728 44.109  3.2822 -1.019695      4.635116  
1 1 1 1   -6  23 o 55.649  3.3917 30014.33   3627.80   30014.33   3627.80   0.0000     0.0000    55.649  3.3917 ?       ?      0.000000       3.391732  
1 1 1 1   -6  24 o 15.453  3.3765 2396.04    979.382   0.0000     0.0000    2396.04    979.382   ?       ?      15.453  3.3765 0.000000       3.376464  
1 1 1 1   -6  25 o 46.520  3.3383 21004.69   2979.25   0.0000     0.0000    21004.69   2979.25   ?       ?      46.520  3.3383 0.000000       3.338349  
1 1 1 1   -6  26 o 57.029  3.5130 31523.85   3850.27   0.0000     0.0000    31523.85   3850.27   ?       ?      57.029  3.5130 0.000000       3.512992  
1 1 1 1   -6  27 o 61.398  3.6194 36527.30   4272.62   0.0000     0.0000    36527.30   4272.62   ?       ?      61.398  3.6194 0.000000       3.619424  
1 1 1 1   -6  28 o 31.915  1.6913 9863.22    1038.74   10726.03   1244.00   7876.35    1887.76   33.272  1.9445 28.342  3.5249 4.929871       4.025654  
1 1 1 1   -6  29 o 113.084 3.4408 123595.20  7505.53   115842.90  10527.90  131607.70  10703.12  109.416 4.9955 116.648 4.7612 -7.232033      6.900988  
1 1 1 1   -6  30 o 57.629  2.4825 32128.35   2756.34   31556.37   3832.74   32741.05   3966.82   57.060  3.4949 58.122  3.5510 -1.061741      4.982392  
1 1 1 1   -5  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -5  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -5  2  o 173.111 6.6934 289799.00  22334.78  289799.00  22334.78  0.0000     0.0000    173.111 6.6934 ?       ?      0.000000       6.693402  
1 1 1 1   -5  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -5  4  o 209.049 7.8685 422580.00  31709.77  422580.00  31709.77  0.0000     0.0000    209.049 7.8685 ?       ?      0.000000       7.868502  
1 1 1 1   -5  5  o 237.757 8.8263 546592.69  40456.30  546592.69  40456.30  0.0000     0.0000    237.757 8.8263 ?       ?      0.000000       8.826287  
1 1 1 1   -5  6  o 66.061  2.5442 42202.46   3239.84   43399.85   4592.91   41016.55   4570.83   66.947  3.5653 65.072  3.6519 1.874313       5.103683  
1 1 1 1   -5  7  o 94.720  3.0417 86722.29   5556.79   81168.09   7835.31   92342.70   7881.87   91.576  4.4437 97.702  4.1870 -6.125816      6.105521  
1 1 1 1   -5  8  o 203.225 5.4196 399082.09  21251.40  394496.50  30071.10  403657.31  30036.97  201.978 7.7235 204.317 7.6258 -2.338730      10.85384  
1 1 1 1   -5  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -5  10 o 108.980 4.7170 114896.00  9903.94   0.0000     0.0000    114896.00  9903.94   ?       ?      108.980 4.7170 0.000000       4.716957  
1 1 1 1   -5  11 o 282.185 10.327 769925.88  56185.18  769925.88  56185.18  0.0000     0.0000    282.185 10.327 ?       ?      0.000000       10.32741  
1 1 1 1   -5  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -5  13 o 282.290 7.2918 769979.38  39718.93  849803.69  56176.62  690186.88  56165.49  296.498 9.8244 267.129 10.910 29.36826       14.68165  
1 1 1 1   -5  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -5  15 o 132.660 5.4330 170218.20  13889.53  170218.20  13889.53  0.0000     0.0000    132.660 5.4330 ?       ?      0.000000       5.432987  
1 1 1 1   -5  16 o 267.866 9.8523 693780.62  50879.63  0.0000     0.0000    693780.62  50879.63  ?       ?      267.866 9.8523 0.000000       9.852289  
1 1 1 1   -5  17 o 126.915 3.7177 155668.41  9102.32   151991.59  12835.33  159388.30  12910.24  125.349 5.3143 128.372 5.2184 -3.023102      7.448065  
1 1 1 1   -5  18 f 47.718  3.3016 22092.52   3023.78   22092.52   3023.78   0.0000     0.0000    47.718  3.3016 ?       ?      0.000000       3.301570  
1 1 1 1   -5  19 o 118.499 3.5532 135712.09  8122.12   145754.00  11438.97  125501.70  11534.45  122.765 4.8343 113.884 5.2587 8.880890       7.143134  
1 1 1 1   -5  20 o 133.951 3.8623 173402.30  9980.85   163430.09  14059.51  183533.70  14171.26  129.975 5.6144 137.763 5.3366 -7.787476      7.746062  
1 1 1 1   -5  21 o 52.144  2.3897 26309.76   2400.08   26247.30   3353.77   26375.33   3436.18   52.028  3.3557 52.151  3.4309 -0.1223793     4.799131  
1 1 1 1   -5  22 o 123.680 5.5662 148006.00  13260.84  148006.00  13260.84  0.0000     0.0000    123.680 5.5662 ?       ?      0.000000       5.566155  
1 1 1 1   -5  23 o 57.647  3.5202 32208.13   3900.24   0.0000     0.0000    32208.13   3900.24   ?       ?      57.647  3.5202 0.000000       3.520157  
1 1 1 1   -5  24 o 74.433  2.7139 53567.74   3894.51   56787.72   5448.40   50203.73   5568.93   76.599  3.6940 71.993  4.0214 4.605736       5.460548  
1 1 1 1   -5  25 o 72.677  2.6862 51072.55   3763.79   53610.96   5262.52   48414.41   5385.20   74.422  3.6729 70.698  3.9601 3.723534       5.401155  
1 1 1 1   -5  26 o 69.408  2.6243 46584.29   3511.38   42483.05   4903.34   50901.51   5030.80   66.218  3.8509 72.515  3.6036 -6.297523      5.274065  
1 1 1 1   -5  27 o 28.126  3.1855 7736.60    1699.85   0.0000     0.0000    7736.60    1699.85   ?       ?      28.126  3.1855 0.000000       3.185497  
1 1 1 1   -5  28 o 35.658  1.6896 12304.98   1160.17   12218.63   1366.26   12528.21   2196.72   35.516  2.0000 35.877  3.2042 -0.3612938     3.777150  
1 1 1 1   -5  29 o 60.569  2.5208 35485.94   2942.21   36090.32   4094.68   34840.80   4230.48   61.036  3.4883 59.956  3.6713 1.080338       5.064238  
1 1 1 1   -5  30 o 21.212  2.3220 4396.85    935.669   3856.60    1292.77   4991.21    1355.96   19.687  3.5300 22.509  3.2102 -2.822506      4.771397  
1 1 1 1   -4  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -4  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -4  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -4  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -4  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -4  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -4  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -4  7  f 134.139 3.8629 173887.30  9996.37   167834.80  14145.07  179926.00  14128.94  131.720 5.5732 136.399 5.3743 -4.678375      7.742321  
1 1 1 1   -4  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -4  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -4  10 o 106.802 3.2903 110247.60  6778.43   109677.20  9599.37   110814.90  9572.99   106.473 4.6799 107.026 4.6426 -0.5535355     6.592050  
1 1 1 1   -4  11 o 132.654 3.8316 170059.41  9805.54   157933.91  13877.13  182150.09  13857.15  127.766 5.6380 137.246 5.2377 -9.479713      7.695513  
1 1 1 1   -4  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -4  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -4  14 o 69.399  2.6261 46572.09   3513.22   51538.63   4961.42   41577.37   4975.48   72.972  3.5311 65.500  3.9518 7.472656       5.299531  
1 1 1 1   -4  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -4  16 o 60.058  3.5063 34947.59   4049.10   34947.59   4049.10   0.0000     0.0000    60.058  3.5063 ?       ?      0.000000       3.506323  
1 1 1 1   -4  17 o 165.060 4.5590 263277.91  14518.55  276767.50  20485.76  249665.00  20579.22  169.184 6.2808 160.660 6.6471 8.523788       9.145091  
1 1 1 1   -4  18 o 110.735 3.3894 118515.10  7239.81   123964.70  10190.01  112960.30  10287.96  113.209 4.6709 108.046 4.9436 5.162621       6.801195  
1 1 1 1   -4  19 o 127.719 3.7375 157646.41  9208.76   160449.00  12968.15  154795.70  13078.86  128.799 5.2244 126.500 5.3658 2.299133       7.489125  
1 1 1 1   -4  20 o 177.186 4.8354 303374.69  16530.55  317556.31  23316.49  289043.19  23439.46  181.224 6.6736 172.871 7.0356 8.353226       9.697276  
1 1 1 1   -4  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -4  22 o 74.419  3.8757 53621.95   5550.96   0.0000     0.0000    53621.95   5550.96   ?       ?      74.419  3.8757 0.000000       3.875736  
1 1 1 1   -4  23 o 120.175 3.6822 139584.30  8535.78   147962.80  11659.89  129908.80  12529.83  123.691 4.8909 115.854 5.6170 7.837128       7.447869  
1 1 1 1   -4  24 o 41.038  2.2491 16310.76   1775.64   17514.49   2470.21   15023.82   2554.17   42.481  3.0309 39.298  3.3989 3.183018       4.553962  
1 1 1 1   -4  25 o 50.800  2.3687 24972.94   2317.46   29526.37   3228.91   20135.48   3328.09   55.214  3.0399 45.504  3.8224 9.709347       4.883848  
1 1 1 1   -4  26 o 51.193  3.4222 25419.36   3363.93   0.0000     0.0000    25419.36   3363.93   ?       ?      51.193  3.4222 0.000000       3.422190  
1 1 1 1   -4  27 f 56.691  3.5278 31153.07   3843.19   0.0000     0.0000    31153.07   3843.19   ?       ?      56.691  3.5278 0.000000       3.527834  
1 1 1 1   -4  28 o 34.337  2.2000 11431.69   1451.20   9753.42    2008.11   13266.31   2099.56   31.606  3.3405 36.947  2.9675 -5.341187      4.468160  
1 1 1 1   -4  29 f 70.014  2.6602 47402.22   3590.31   47330.30   5001.61   47478.68   5156.88   69.913  3.7178 70.017  3.8284 -0.1038589     5.336518  
1 1 1 1   -4  30 o 23.888  2.2829 5560.63    1040.40   5671.15    1435.28   5438.27    1510.27   24.027  3.1705 23.484  3.4313 0.5423527      4.671819  
1 1 1 1   -3  0  o 97.647  3.1377 92165.52   5909.35   99775.52   8365.13   84584.72   8349.06   101.561 4.2745 93.479  4.6393 8.082672       6.308317  
1 1 1 1   -3  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -3  2  o 66.079  3.5947 42286.81   4569.98   0.0000     0.0000    42286.81   4569.98   ?       ?      66.079  3.5947 0.000000       3.594700  
1 1 1 1   -3  3  o 86.932  2.9044 73053.43   4869.09   79617.41   6873.96   66443.54   6897.96   90.719  3.9329 82.839  4.3268 7.879601       5.847116  
1 1 1 1   -3  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -3  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -3  6  o 92.605  3.0122 82895.45   5379.86   83778.48   7610.70   82013.55   7605.85   93.050  4.2465 92.060  4.2898 0.9894104      6.036156  
1 1 1 1   -3  7  o 65.936  2.5425 42043.16   3231.44   41054.42   4570.84   43031.13   4569.05   65.103  3.6501 66.661  3.5621 -1.558456      5.100197  
1 1 1 1   -3  8  f 175.167 4.7728 296499.91  16130.66  291948.00  22817.50  301047.59  22806.89  173.748 6.8134 176.443 6.7054 -2.695190      9.559502  
1 1 1 1   -3  9  o 25.593  2.0877 6366.70    1022.91   6542.67    1447.51   6191.16    1445.71   25.862  2.9509 25.138  3.0396 0.7241077      4.236376  
1 1 1 1   -3  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -3  11 o 205.010 5.4601 406122.41  21598.22  395323.41  30549.29  416914.69  30539.70  202.186 7.8387 207.650 7.6286 -5.463867      10.93803  
1 1 1 1   -3  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -3  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -3  14 o 191.229 7.2797 353618.81  26834.96  353618.81  26834.96  0.0000     0.0000    191.229 7.2797 ?       ?      0.000000       7.279671  
1 1 1 1   -3  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -3  16 o 58.524  3.4662 33188.82   3900.04   33188.82   3900.04   0.0000     0.0000    58.524  3.4662 ?       ?      0.000000       3.466197  
1 1 1 1   -3  17 o 157.662 4.4048 240212.20  13398.55  267862.50  18891.78  212227.80  19005.56  166.450 5.8863 148.102 6.6620 18.34784       8.889895  
1 1 1 1   -3  18 o 96.750  3.1091 90478.62   5801.70   93913.11   8154.12   86957.30   8256.53   98.526  4.2958 94.789  4.5234 3.736717       6.238163  
1 1 1 1   -3  19 o 79.069  2.7868 60443.77   4248.81   66010.70   5965.99   54714.42   6052.40   82.596  3.7500 75.159  4.1864 7.437668       5.620321  
1 1 1 1   -3  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -3  21 o 158.930 4.3993 244086.80  13489.63  225906.70  19003.17  262553.00  19152.14  152.819 6.4535 164.785 6.0284 -11.96605      8.831174  
1 1 1 1   -3  22 o 36.616  2.2004 12992.74   1548.77   11521.41   2150.30   14578.84   2232.60   34.387  3.2776 38.740  3.0077 -4.353146      4.448507  
1 1 1 1   -3  23 o 29.638  2.1614 8527.00    1228.60   9143.19    1705.90   7862.92    1770.94   30.633  2.9189 28.345  3.2966 2.287836       4.403120  
1 1 1 1   -3  24 o 31.346  2.1655 9532.94    1302.82   8640.83    1807.62   10497.32   1879.42   29.743  3.1971 32.835  2.9968 -3.092157      4.382082  
1 1 1 1   -3  25 o 53.589  2.3884 27784.73   2465.58   25187.04   3430.15   30561.61   3546.47   50.952  3.5073 56.163  3.2841 -5.210464      4.804880  
1 1 1 1   -3  26 o 65.882  2.5698 41975.83   3263.40   38909.81   4549.79   45224.55   4683.39   63.369  3.7343 68.344  3.5607 -4.974720      5.159818  
1 1 1 1   -3  27 o 87.363  2.9410 73781.80   4954.87   71799.38   6927.85   75857.77   7089.42   86.129  4.1775 88.536  4.1579 -2.407227      5.894030  
1 1 1 1   -3  28 o 50.965  2.3759 25135.25   2331.98   26416.95   3237.55   23753.28   3361.80   52.205  3.2270 49.471  3.5422 2.734066       4.791752  
1 1 1 1   -3  29 o 61.766  2.5395 36900.37   3022.78   39704.07   4211.84   33922.38   4340.79   64.032  3.4184 59.148  3.8206 4.884514       5.126605  
1 1 1 1   -2  0  o 69.541  3.7558 46832.32   5025.26   0.0000     0.0000    46832.32   5025.26   ?       ?      69.541  3.7558 0.000000       3.755804  
1 1 1 1   -2  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -2  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -2  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -2  4  o 60.422  2.4540 35310.91   2857.52   36180.89   4025.91   34427.62   4056.56   61.117  3.4246 59.606  3.5400 1.510700       4.925406  
1 1 1 1   -2  5  o 140.618 5.6633 191243.20  15348.02  191243.20  15348.02  0.0000     0.0000    140.618 5.6633 ?       ?      0.000000       5.663317  
1 1 1 1   -2  6  o 137.039 5.5556 181636.91  14672.60  181636.91  14672.60  0.0000     0.0000    137.039 5.5556 ?       ?      0.000000       5.555627  
1 1 1 1   -2  7  o 150.850 4.2258 219901.59  12298.70  217589.30  17387.91  222216.59  17398.07  149.993 6.0149 151.584 5.9548 -1.591415      8.463939  
1 1 1 1   -2  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -2  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -2  10 o 237.686 8.8183 546266.81  40407.71  0.0000     0.0000    546266.81  40407.71  ?       ?      237.686 8.8183 0.000000       8.818290  
1 1 1 1   -2  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -2  12 o 162.898 6.3716 256623.91  20005.82  0.0000     0.0000    256623.91  20005.82  ?       ?      162.898 6.3716 0.000000       6.371598  
1 1 1 1   -2  13 o 104.115 3.2440 104772.10  6514.62   113333.00  9187.60   96115.70   9238.75   108.248 4.4041 99.653  4.8148 8.594666       6.525249  
1 1 1 1   -2  14 f 200.953 5.3611 390210.91  20786.87  371924.31  29352.80  408608.31  29441.54  196.104 7.7659 205.575 7.4281 -9.470734      10.74641  
1 1 1 1   -2  15 o 176.719 6.8315 302006.41  23270.83  0.0000     0.0000    302006.41  23270.83  ?       ?      176.719 6.8315 0.000000       6.831514  
1 1 1 1   -2  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -2  17 o 75.497  2.7172 55108.69   3955.25   54819.67   5547.13   55407.60   5641.21   75.250  3.8297 75.651  3.8741 -0.4012146     5.447510  
1 1 1 1   -2  18 o 219.706 8.2095 466757.91  34771.43  466757.91  34771.43  0.0000     0.0000    219.706 8.2095 ?       ?      0.000000       8.209455  
1 1 1 1   -2  19 o 195.153 7.4346 368281.31  27968.22  0.0000     0.0000    368281.31  27968.22  ?       ?      195.153 7.4346 0.000000       7.434555  
1 1 1 1   -2  20 o 155.419 4.3240 233423.91  12965.79  220731.50  18264.28  246318.59  18409.36  151.063 6.2742 159.604 5.9832 -8.541031      8.669775  
1 1 1 1   -2  21 o 111.281 3.3944 119686.30  7286.24   120779.50  10235.40  118563.20  10374.61  111.739 4.7541 110.702 4.8646 1.036613       6.801871  
1 1 1 1   -2  22 o 112.391 3.4268 122086.80  7429.13   129950.40  10435.61  114006.30  10578.62  115.914 4.6713 108.541 5.0606 7.373352       6.887038  
1 1 1 1   -2  23 o 68.643  2.6046 45563.70   3446.55   42969.88   4814.30   48290.66   4936.31   66.603  3.7582 70.625  3.6314 -4.022278      5.225996  
1 1 1 1   -2  24 o 103.718 3.2555 103976.50  6512.66   109422.20  9132.80   98341.98   9289.78   106.358 4.4562 100.805 4.7856 5.553734       6.539099  
1 1 1 1   -2  25 o 31.678  2.1823 9735.90    1326.92   11993.68   1840.45   7291.85    1914.86   35.137  2.7337 27.225  3.7407 7.911730       4.633184  
1 1 1 1   -2  26 o 77.837  2.7614 58576.01   4144.38   52682.89   5786.46   64783.03   5938.57   73.752  4.0785 81.822  3.7683 -8.070442      5.552917  
1 1 1 1   -2  27 o 34.417  2.2029 11484.44   1456.48   12031.86   2015.11   10885.64   2107.55   35.172  2.9952 33.412  3.3096 1.759686       4.463699  
1 1 1 1   -2  28 o 45.485  2.3066 20028.84   2019.50   18834.75   2797.54   21328.24   2918.29   44.041  3.3135 46.886  3.2430 -2.845089      4.636403  
1 1 1 1   -2  29 f 30.994  2.2182 9323.35    1318.96   11177.72   1831.85   7327.14    1900.63   33.906  2.8232 27.298  3.7005 6.608263       4.654471  
1 1 1 1   -1  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -1  1  o 16.268  3.0199 2637.74    913.820   0.0000     0.0000    2637.74    913.820   ?       ?      16.268  3.0199 0.000000       3.019897  
1 1 1 1   -1  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -1  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -1  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -1  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -1  6  o 77.694  2.7338 58360.26   4095.57   55572.77   5778.12   61174.71   5806.01   75.760  3.9631 79.505  3.7924 -3.745049      5.485246  
1 1 1 1   -1  7  o 103.267 3.2182 103073.60  6410.23   108016.00  9051.69   98101.16   9079.23   105.672 4.4454 100.686 4.6821 4.986290       6.456297  
1 1 1 1   -1  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -1  9  o 112.376 3.3975 122051.50  7364.95   116215.70  10410.21  127899.40  10421.01  109.596 4.9312 114.993 4.7025 -5.397385      6.813931  
1 1 1 1   -1  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -1  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -1  12 o 156.228 4.3434 235858.59  13091.78  232966.41  18485.50  238769.09  18543.78  155.204 6.1797 157.130 6.1227 -1.926285      8.699186  
1 1 1 1   -1  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -1  14 o 83.099  2.8370 66756.53   4546.17   63503.32   6385.58   70100.27   6473.82   80.992  4.0958 85.112  3.9493 -4.120117      5.689713  
1 1 1 1   -1  15 o 81.286  2.8025 63877.73   4392.78   59001.34   6165.63   68904.74   6260.12   78.061  4.1044 84.386  3.8515 -6.325928      5.628457  
1 1 1 1   -1  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   -1  17 o 25.565  2.9904 6397.24    1448.53   6397.24    1448.53   0.0000     0.0000    25.565  2.9904 ?       ?      0.000000       2.990373  
1 1 1 1   -1  18 o 134.578 5.5157 175175.80  14304.78  0.0000     0.0000    175175.80  14304.78  ?       ?      134.578 5.5157 0.000000       5.515690  
1 1 1 1   -1  19 o 131.827 3.8144 167946.00  9700.78   164209.50  13651.78  171757.00  13787.18  130.293 5.4374 133.262 5.3682 -2.968567      7.640902  
1 1 1 1   -1  20 o 24.841  2.1463 6002.94    1019.55   6322.00    1411.73   5655.11    1473.99   25.419  2.9293 23.979  3.2679 1.439842       4.388602  
1 1 1 1   -1  21 o 144.540 4.1035 201893.80  11442.77  209147.30  16107.89  194504.41  16258.19  147.063 5.6823 141.802 5.9501 5.260437       8.227549  
1 1 1 1   -1  22 o 37.239  2.2088 13437.44   1581.32   16493.85   2199.48   10167.28   2275.08   41.236  2.7781 32.235  3.7229 9.001240       4.645258  
1 1 1 1   -1  23 o 89.038  2.9702 76636.18   5100.19   80844.69   7141.56   72255.55   7286.14   91.411  4.0555 86.393  4.3814 5.018196       5.970232  
1 1 1 1   -1  24 o 51.629  2.3633 25792.47   2350.13   25456.38   3270.39   26151.36   3379.46   51.237  3.3230 51.931  3.3882 -0.6933899     4.745771  
1 1 1 1   -1  25 o 32.901  2.1926 10499.05   1385.20   11378.13   1926.61   9558.31    1993.03   34.200  2.9457 31.283  3.3511 2.916998       4.461668  
1 1 1 1   -1  26 o 57.550  2.4501 32038.41   2716.77   30561.02   3777.86   33620.73   3909.71   56.149  3.5014 58.906  3.4519 -2.757069      4.916882  
1 1 1 1   -1  27 o 35.636  2.2224 12309.93   1521.86   15002.86   2107.18   9373.70    2200.31   39.318  2.7933 30.929  3.7609 8.388887       4.684752  
1 1 1 1   -1  28 o 8.4980  2.4420 712.504    421.987   1163.08    578.973   201.890    616.339   10.772  2.7682 7.1401  2.8868 3.632101       3.999623  
1 1 1 1   -1  29 o 60.763  2.5326 35713.93   2965.36   37608.35   4125.21   33688.34   4265.63   62.313  3.4413 58.946  3.7668 3.367245       5.102131  
1 1 1 1   0   0  o ?       ?      -23.4100   4.4292    0.0000     0.0000    -23.4100   4.4292    ?       ?      ?       ?      0.000000       ?         
1 1 1 1   0   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   0   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   0   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   0   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   0   5  o 29.681  2.0839 8548.66    1186.91   8813.48    1665.79   8275.58    1691.59   30.072  2.9045 29.115  3.0538 0.9562225      4.214478  
1 1 1 1   0   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   0   7  o 135.055 3.8769 176269.50  10101.36  181854.30  14262.82  170649.09  14308.24  137.128 5.3963 132.821 5.5906 4.306625       7.770172  
1 1 1 1   0   8  o 66.727  2.5433 43055.63   3271.42   41025.43   4612.62   45110.42   4640.48   65.078  3.6852 68.259  3.5323 -3.181076      5.104696  
1 1 1 1   0   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   0   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   0   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   0   12 o 144.188 4.0758 200912.50  11337.88  197114.70  15989.34  204753.30  16079.42  142.758 5.8118 145.505 5.7334 -2.747375      8.163874  
1 1 1 1   0   13 o 45.233  2.2667 19806.41   1973.74   23856.38   2756.38   15544.49   2827.58   49.621  2.8888 39.951  3.7072 9.670345       4.699832  
1 1 1 1   0   14 o 132.049 3.8206 168512.41  9732.79   173645.70  13709.41  163296.20  13819.74  133.996 5.3083 129.926 5.5203 4.069824       7.658481  
1 1 1 1   0   15 o 30.516  2.1482 9036.58    1257.89   9033.73    1733.87   9039.74    1827.69   30.441  2.9879 30.434  3.1554 0.6677628E-02  4.345569  
1 1 1 1   0   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   0   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   0   18 o 122.850 3.6273 145856.70  8596.32   147131.59  12093.90  144554.80  12221.17  123.334 5.0885 122.243 5.1886 1.090866       7.267292  
1 1 1 1   0   19 o 124.699 3.6731 150279.30  8835.84   156018.70  12427.57  144412.30  12565.10  127.011 5.0768 122.177 5.3382 4.834534       7.366868  
1 1 1 1   0   20 o 187.827 5.0836 340903.81  18423.04  361217.59  25978.40  320351.50  26130.49  193.287 6.9710 181.991 7.4505 11.29585       10.20317  
1 1 1 1   0   21 o 87.924  2.9423 74731.34   4989.02   78035.50   6992.06   71304.42   7120.77   89.806  4.0419 85.825  4.3100 3.981781       5.908717  
1 1 1 1   0   22 o 88.800  2.9658 76227.30   5079.03   81951.75   7116.33   70283.77   7251.23   92.038  4.0133 85.201  4.4221 6.837158       5.971737  
1 1 1 1   0   23 o 97.097  3.1150 91128.74   5833.46   89923.52   8176.69   92378.02   8324.83   96.402  4.4036 97.710  4.4232 -1.308632      6.241514  
1 1 1 1   0   24 o 62.841  2.5325 38193.26   3067.15   42333.02   4274.35   33799.05   4403.75   66.127  3.3580 59.036  3.8842 7.091595       5.134504  
1 1 1 1   0   25 o 40.247  2.2506 15690.27   1742.33   18579.02   2418.15   12571.38   2512.63   43.770  2.8767 35.894  3.6766 7.875629       4.668267  
1 1 1 1   0   26 o 28.227  2.1950 7740.13    1187.17   10351.65   1651.82   4949.94    1707.39   32.635  2.6435 22.287  4.1185 10.34786       4.893908  
1 1 1 1   0   27 o 24.052  2.1755 5631.86    999.602   6435.74    1382.07   4750.05    1447.51   25.660  2.8362 21.901  3.5434 3.759605       4.538651  
1 1 1 1   0   28 o 32.017  2.2346 9946.72    1373.03   10101.01   1896.21   9776.67    1990.75   32.195  3.0875 31.647  3.3059 0.5479908      4.523505  
1 1 1 1   1   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   1   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   1   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   1   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   1   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   1   5  f 57.444  2.4077 31918.62   2665.05   32239.16   3751.38   31592.00   3786.76   57.683  3.3824 57.095  3.4504 0.5879631      4.831779  
1 1 1 1   1   6  o 127.732 3.7198 157677.30  9166.14   160307.09  12935.35  155025.09  12990.60  128.742 5.2135 126.595 5.3254 2.146935       7.452538  
1 1 1 1   1   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   1   8  o 159.587 4.4153 246108.70  13594.59  261354.09  19207.55  230805.70  19243.82  164.407 6.0599 154.470 6.4652 9.937164       8.861197  
1 1 1 1   1   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   1   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   1   11 o 73.070  2.6604 51624.06   3747.89   57134.63   5265.84   45966.81   5335.47   76.840  3.5582 68.878  4.0287 7.961494       5.375057  
1 1 1 1   1   12 o 241.586 6.3079 563949.31  29404.78  538885.38  41527.73  589151.12  41641.78  236.061 9.1265 246.854 8.7487 -10.79350      12.64252  
1 1 1 1   1   13 o 279.976 10.259 757921.12  55374.00  0.0000     0.0000    757921.12  55374.00  ?       ?      279.976 10.259 0.000000       10.25865  
1 1 1 1   1   14 o 117.211 4.9389 132895.09  11154.57  132895.09  11154.57  0.0000     0.0000    117.211 4.9389 ?       ?      0.000000       4.938875  
1 1 1 1   1   15 f 176.343 6.8171 300723.00  23172.31  0.0000     0.0000    300723.00  23172.31  ?       ?      176.343 6.8171 0.000000       6.817092  
1 1 1 1   1   16 o 52.553  2.3589 26721.62   2387.91   26783.81   3335.35   26656.22   3420.27   52.563  3.3024 52.431  3.3961 0.1318283      4.737041  
1 1 1 1   1   17 o 127.085 5.2885 156221.00  12951.20  0.0000     0.0000    156221.00  12951.20  ?       ?      127.085 5.2885 0.000000       5.288544  
1 1 1 1   1   18 o 23.623  2.9919 5475.05    1334.40   5475.05    1334.40   0.0000     0.0000    23.623  2.9919 ?       ?      0.000000       2.991903  
1 1 1 1   1   19 o 64.253  2.5301 39925.91   3133.29   39492.30   4377.67   40381.38   4486.61   63.853  3.5642 64.567  3.6125 -0.7142830     5.074821  
1 1 1 1   1   20 o 132.547 3.8352 169785.41  9806.86   168436.00  13796.91  171163.30  13942.20  131.963 5.4254 133.028 5.4385 -1.065338      7.681882  
1 1 1 1   1   21 o 109.518 3.3550 115924.20  7087.40   113414.60  9952.96   118505.80  10094.74  108.271 4.7717 110.681 4.7337 -2.409691      6.721386  
1 1 1 1   1   22 o 14.035  2.2586 1950.22    591.396   2487.53    819.015   1364.85    854.857   15.818  2.7826 11.813  3.4990 4.004651       4.470598  
1 1 1 1   1   23 o 41.431  2.2497 16623.46   1793.26   18767.99   2493.85   14327.38   2580.46   43.988  2.9528 38.358  3.5227 5.629513       4.596583  
1 1 1 1   1   24 o 49.845  2.3583 24044.27   2263.71   28017.85   3146.60   19781.48   3259.11   53.780  3.0420 45.104  3.7762 8.676624       4.849102  
1 1 1 1   1   25 f 44.477  2.2885 19152.31   1959.07   18276.53   2722.34   20092.99   2821.39   43.382  3.2735 45.502  3.2318 -2.119473      4.600023  
1 1 1 1   1   26 o 42.340  2.2808 17360.42   1858.05   15718.65   2579.98   19129.49   2678.13   40.207  3.3531 44.398  3.1438 -4.191135      4.596408  
1 1 1 1   1   27 o 86.766  2.9557 72777.79   4945.42   77231.27   6918.92   68125.95   7071.34   89.342  4.0204 83.881  4.3804 5.461090       5.945693  
1 1 1 1   1   28 o 55.554  2.4636 29859.70   2636.58   32789.40   3668.38   26729.10   3792.08   58.181  3.2781 52.478  3.7668 5.702763       4.993470  
1 1 1 1   2   0  o 89.648  3.0208 77690.74   5222.42   0.0000     0.0000    77690.74   5222.42   ?       ?      89.648  3.0208 0.000000       3.020819  
1 1 1 1   2   1  o 109.711 4.8089 116448.60  10164.14  0.0000     0.0000    116448.60  10164.14  ?       ?      109.711 4.8089 0.000000       4.808914  
1 1 1 1   2   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   2   3  o 84.245  2.8772 68610.98   4674.20   66412.79   6641.33   70768.59   6579.73   82.828  4.1653 85.516  3.9952 -2.687843      5.771552  
1 1 1 1   2   4  o 133.761 5.4764 173055.59  14116.85  173055.59  14116.85  0.0000     0.0000    133.761 5.4764 ?       ?      0.000000       5.476438  
1 1 1 1   2   5  o 14.663  2.0556 2116.66    566.119   1908.17    798.780   2327.08    802.458   13.786  3.0782 15.281  2.8231 -1.495309      4.176719  
1 1 1 1   2   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   2   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   2   8  o 158.524 4.3895 242841.70  13425.29  244225.59  18972.50  241453.91  18999.97  158.915 6.1939 158.008 6.2388 0.9074707      8.791249  
1 1 1 1   2   9  o 184.222 4.9804 327942.91  17702.70  351582.50  25009.55  304205.41  25061.31  190.694 6.8020 177.342 7.3333 13.35185       10.00220  
1 1 1 1   2   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   2   11 o 229.111 6.0284 507216.50  26650.11  518656.19  37639.60  495716.69  37738.48  231.607 8.4292 226.413 8.6468 5.194901       12.07552  
1 1 1 1   2   12 o 247.145 6.4345 590198.69  30685.19  549271.81  43339.37  631337.88  43451.66  238.316 9.4354 255.548 8.8177 -17.23187      12.91425  
1 1 1 1   2   13 o 63.549  3.5248 39115.29   4308.89   39115.29   4308.89   0.0000     0.0000    63.549  3.5248 ?       ?      0.000000       3.524794  
1 1 1 1   2   14 o 34.343  3.1260 11483.28   2050.61   0.0000     0.0000    11483.28   2050.61   ?       ?      34.343  3.1260 0.000000       3.126036  
1 1 1 1   2   15 o 57.687  2.4205 32189.68   2690.55   29274.28   3762.15   35241.83   3849.38   54.945  3.5647 60.322  3.3171 -5.376339      4.869351  
1 1 1 1   2   16 o 82.292  2.8223 65466.69   4478.61   60508.77   6280.86   70595.06   6387.92   79.053  4.1284 85.416  3.8826 -6.363052      5.667312  
1 1 1 1   2   17 o 83.888  2.8585 68029.92   4624.20   66746.13   6487.56   69355.76   6592.94   83.042  4.0576 84.654  4.0445 -1.612236      5.729057  
1 1 1 1   2   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   2   19 o 69.546  2.6151 46768.81   3506.08   45871.26   4904.77   47706.68   5013.72   68.824  3.7038 70.191  3.7119 -1.366898      5.243689  
1 1 1 1   2   20 o 97.286  3.1138 91484.61   5842.65   90253.23   8201.15   92753.70   8325.78   96.578  4.4087 97.909  4.4146 -1.331200      6.239014  
1 1 1 1   2   21 o 96.721  3.1081 90425.43   5798.14   90519.84   8134.99   90327.94   8266.20   96.723  4.3663 96.617  4.4421 0.1062393      6.228737  
1 1 1 1   2   22 o 16.364  2.1841 2631.54    673.006   2093.22    932.499   3216.79    972.297   14.434  3.4014 18.026  2.8906 -3.592061      4.463717  
1 1 1 1   2   23 o 17.361  2.2311 2958.24    730.752   2036.47    1011.66   3963.88    1056.69   14.253  3.6574 20.067  2.8030 -5.813696      4.607986  
1 1 1 1   2   24 f 36.518  2.2167 12924.45   1555.91   12549.76   2169.18   13321.50   2232.98   35.912  3.1599 37.009  3.1543 -1.096493      4.464810  
1 1 1 1   2   25 o 79.871  2.8126 61676.00   4331.63   57847.66   6065.60   65660.33   6187.94   77.293  4.0780 82.369  3.9011 -5.076378      5.643444  
1 1 1 1   2   26 o 70.177  2.6625 47623.01   3601.84   46096.46   5031.98   49226.93   5157.91   68.989  3.7914 71.302  3.7591 -2.312637      5.339070  
1 1 1 1   2   27 o 66.248  2.6119 42443.85   3335.09   44238.38   4657.30   40555.06   4778.06   67.591  3.5807 64.693  3.8417 2.898224       5.251664  
1 1 1 1   3   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   3   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   3   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   3   3  o 114.355 3.4811 126390.70  7678.88   124074.40  10943.93  128636.90  10777.16  113.244 5.0166 115.319 4.8500 -2.074486      6.977749  
1 1 1 1   3   4  o 81.189  2.8280 63727.23   4427.34   60414.54   6289.69   66980.57   6233.09   78.991  4.1375 83.196  3.8903 -4.204895      5.679188  
1 1 1 1   3   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   3   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   3   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   3   8  o 196.962 5.2714 374867.00  20033.01  380027.91  28315.98  369695.19  28345.96  198.246 7.4090 195.524 7.5209 2.721725       10.55737  
1 1 1 1   3   9  o 89.308  2.9467 77100.36   5075.28   74432.09   7153.24   79805.15   7202.06   87.695  4.2363 90.818  4.1171 -3.122696      5.907320  
1 1 1 1   3   10 o 117.779 3.5192 134066.50  7995.56   145280.59  11277.88  122734.10  11337.20  122.567 4.7737 112.620 5.2269 9.947395       7.078766  
1 1 1 1   3   11 o 230.443 6.0403 513127.50  26858.24  467615.50  37941.02  558842.88  38025.71  219.880 8.9537 240.432 8.2015 -20.55260      12.14221  
1 1 1 1   3   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   3   13 o 122.776 3.6150 145681.70  8562.10   137040.00  12067.37  154442.50  12150.33  119.014 5.2633 126.370 4.9885 -7.355995      7.251704  
1 1 1 1   3   14 o 120.515 3.5680 140367.00  8294.99   131063.70  11685.43  149816.41  11776.88  116.387 5.2121 124.464 4.9092 -8.076080      7.160037  
1 1 1 1   3   15 o 176.668 4.8041 301604.69  16375.61  291790.41  23104.09  311512.09  23213.52  173.697 6.9013 179.488 6.7088 -5.790268      9.624729  
1 1 1 1   3   16 o 102.314 3.2042 101179.50  6323.29   97129.09   8893.13   105321.10  8992.65   100.188 4.6087 104.342 4.4731 -4.153969      6.422486  
1 1 1 1   3   17 o 102.016 3.2036 100591.80  6303.71   98221.52   8858.93   103022.80  8971.72   100.753 4.5648 103.193 4.5128 -2.440331      6.418942  
1 1 1 1   3   18 o 23.743  3.0868 5535.27    1381.93   0.0000     0.0000    5535.27    1381.93   ?       ?      23.743  3.0868 0.000000       3.086831  
1 1 1 1   3   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   3   20 o 39.619  2.2224 15204.13   1693.61   14276.50   2358.88   16191.06   2433.10   38.316  3.2175 40.830  3.1090 -2.513832      4.474179  
1 1 1 1   3   21 o 41.919  2.2533 17016.27   1817.42   18648.15   2537.02   15296.10   2604.76   43.842  3.0148 39.652  3.4354 4.190189       4.570612  
1 1 1 1   3   22 o 29.353  2.1639 8364.80    1218.03   9393.08    1691.13   7256.38    1755.79   31.059  2.8513 27.200  3.4179 3.858999       4.450998  
1 1 1 1   3   23 o 64.504  2.5650 40239.54   3188.91   44033.29   4464.63   36288.31   4556.35   67.441  3.4393 61.181  3.8763 6.260830       5.182080  
1 1 1 1   3   24 o 22.100  2.2126 4763.57    931.682   5314.01    1263.83   4108.36    1378.87   23.283  2.8715 20.318  3.6481 2.964523       4.642654  
1 1 1 1   3   25 o 61.931  2.5347 37096.88   3025.11   34874.23   4228.06   39428.06   4330.06   59.985  3.6673 63.803  3.5279 -3.817879      5.088765  
1 1 1 1   3   26 o 66.195  2.6081 42376.58   3327.58   39253.27   4651.06   45651.69   4762.75   63.645  3.8014 68.664  3.6043 -5.019241      5.238451  
1 1 1 1   3   27 o 15.239  2.4230 2297.98    689.236   1457.54    968.124   3161.74    981.467   12.277  3.7436 17.860  2.9484 -5.582874      4.765241  
1 1 1 1   4   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   4   1  o 61.312  2.5168 36360.30   2973.75   0.0000     0.0000    36360.30   2973.75   ?       ?      61.312  2.5168 0.000000       2.516813  
1 1 1 1   4   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   4   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   4   4  o 116.380 3.5396 130904.50  7946.18   114327.60  11329.70  146953.09  11147.70  108.677 5.4153 123.275 4.6911 -14.59815      7.164613  
1 1 1 1   4   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   4   6  o 60.681  2.4698 35613.82   2888.23   35252.48   4120.15   35962.95   4049.90   60.317  3.5528 60.930  3.4560 -0.6124382     4.956396  
1 1 1 1   4   7  o 163.002 4.5058 256755.30  14170.35  254281.20  20066.05  259216.50  20013.85  162.150 6.4206 163.722 6.3419 -1.571533      9.024587  
1 1 1 1   4   8  o 270.215 9.9209 705996.81  51683.33  0.0000     0.0000    705996.81  51683.33  ?       ?      270.215 9.9209 0.000000       9.920869  
1 1 1 1   4   9  o 208.668 5.5498 420743.09  22344.69  453483.09  31594.73  387980.59  31605.59  216.579 7.5655 200.282 8.1886 16.29651       11.14851  
1 1 1 1   4   10 o 96.816  4.3809 90694.48   8169.83   90694.48   8169.83   0.0000     0.0000    96.816  4.3809 ?       ?      0.000000       4.380905  
1 1 1 1   4   11 o 285.060 10.428 785696.00  57308.61  0.0000     0.0000    785696.00  57308.61  ?       ?      285.060 10.428 0.000000       10.42763  
1 1 1 1   4   12 o 110.052 3.3591 117057.80  7130.87   113870.70  10056.54  120280.70  10112.85  108.487 4.8120 111.509 4.7066 -3.021988      6.731066  
1 1 1 1   4   13 o 154.725 4.3156 231345.50  12882.72  229533.91  18184.29  233170.80  18253.76  154.057 6.1242 155.275 6.0991 -1.218582      8.643223  
1 1 1 1   4   14 o 168.548 4.6312 274518.69  15060.23  285591.69  21261.24  263368.09  21335.71  171.858 6.4173 165.015 6.7090 6.843353       9.284019  
1 1 1 1   4   15 o 92.726  3.0249 83111.45   5409.48   81061.76   7611.83   85202.94   7689.06   91.522  4.3188 93.839  4.2540 -2.316696      6.062013  
1 1 1 1   4   16 o 136.881 3.9251 181067.91  10365.24  171959.00  14617.44  190280.30  14700.25  133.327 5.6902 140.272 5.4368 -6.945236      7.870016  
1 1 1 1   4   17 o 148.299 4.1810 212529.70  11962.27  211614.70  16873.41  213454.20  16961.33  147.920 5.9187 148.562 5.9237 -0.6423340     8.373843  
1 1 1 1   4   18 o 104.116 3.2546 104775.00  6535.93   103108.10  9201.18   106472.70  9285.80   103.231 4.6271 104.907 4.5945 -1.675568      6.520714  
1 1 1 1   4   19 o 166.744 6.5270 268883.41  20977.41  0.0000     0.0000    268883.41  20977.41  ?       ?      166.744 6.5270 0.000000       6.526980  
1 1 1 1   4   20 o 75.132  3.8380 54649.23   5550.37   54649.23   5550.37   0.0000     0.0000    75.132  3.8380 ?       ?      0.000000       3.838019  
1 1 1 1   4   21 o 60.058  2.4964 34889.27   2889.11   40105.36   4053.46   29503.27   4118.95   64.364  3.2718 55.139  3.8932 9.225140       5.085392  
1 1 1 1   4   22 o 83.762  2.8919 67827.75   4671.02   74477.34   6562.98   61001.71   6649.50   87.738  3.8829 79.363  4.3552 8.374893       5.834820  
1 1 1 1   4   23 o 57.315  2.4663 31778.70   2723.49   33283.80   3811.36   30208.32   3893.14   58.613  3.3814 55.814  3.6315 2.798771       4.962065  
1 1 1 1   4   24 o 68.104  2.6398 44853.13   3465.37   49907.07   4854.08   39599.95   4948.84   71.806  3.5110 63.912  4.0300 7.893818       5.344915  
1 1 1 1   4   25 o 28.776  2.2211 8043.38    1224.76   7879.11    1713.26   8215.06    1751.53   28.388  3.1796 28.994  3.1802 -0.6062450     4.497095  
1 1 1 1   4   26 o 45.698  2.3530 20217.83   2069.54   18716.43   2880.65   21819.39   2975.19   43.893  3.4255 47.423  3.2686 -3.530575      4.734685  
1 1 1 1   5   0  o 130.048 3.7808 163445.50  9485.28   176842.30  13485.94  150330.00  13343.60  135.231 5.1734 124.650 5.5571 10.58095       7.592440  
1 1 1 1   5   1  o 95.296  3.0897 87781.88   5678.62   0.0000     0.0000    87781.88   5678.62   ?       ?      95.296  3.0897 0.000000       3.089675  
1 1 1 1   5   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   5   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   5   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   5   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   5   6  o 170.629 4.7398 281344.81  15603.38  227393.30  22157.07  334423.19  21977.06  153.274 7.5082 186.000 6.1266 -32.72598      9.690657  
1 1 1 1   5   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   5   8  o 128.339 3.7536 159179.41  9293.17   154533.59  13175.87  163778.41  13109.42  126.390 5.4106 130.130 5.2271 -3.739868      7.523068  
1 1 1 1   5   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   5   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   5   11 o 147.489 4.1635 210216.09  11847.14  210738.30  16760.61  209694.70  16748.18  147.614 5.8912 147.247 5.9016 0.3669586      8.338837  
1 1 1 1   5   12 o 91.617  3.0105 81136.47   5319.25   72094.97   7518.00   90199.95   7527.13   86.289  4.5273 96.566  4.0452 -10.27657      6.071247  
1 1 1 1   5   13 o 62.339  2.5092 37585.43   3014.67   33010.40   4254.36   42199.50   4272.48   58.346  3.7963 66.022  3.3619 -7.676819      5.070959  
1 1 1 1   5   14 o 356.634 9.0996 1228934.00 62620.84  1277212.00 88544.98  1180626.00 88573.51  363.471 12.634 349.421 13.149 14.04984       18.23484  
1 1 1 1   5   15 o 105.018 3.2740 106597.70  6631.89   102817.70  9359.84   110408.60  9398.09   103.081 4.7142 106.833 4.5657 -3.751526      6.562732  
1 1 1 1   5   16 o 88.354  2.9564 75463.60   5037.43   70691.18   7100.44   80299.91   7147.80   85.453  4.3165 91.101  4.0730 -5.647781      5.934818  
1 1 1 1   5   17 o 61.141  2.5059 36157.21   2952.64   35859.16   4154.23   36461.48   4197.44   60.836  3.5513 61.346  3.5582 -0.5101204     5.027227  
1 1 1 1   5   18 o 52.023  2.3812 26188.20   2385.99   25371.03   3350.09   27029.45   3399.06   51.145  3.4112 52.801  3.3506 -1.656219      4.781559  
1 1 1 1   5   19 f 81.541  2.8465 64280.29   4475.58   67051.66   6301.21   61458.71   6358.02   83.238  3.9310 79.672  4.1465 3.566124       5.713702  
1 1 1 1   5   20 o 45.218  3.2985 19848.51   2860.61   0.0000     0.0000    19848.51   2860.61   ?       ?      45.218  3.2985 0.000000       3.298484  
1 1 1 1   5   21 o 64.548  3.6215 40358.29   4496.29   40358.29   4496.29   0.0000     0.0000    64.548  3.6215 ?       ?      0.000000       3.621475  
1 1 1 1   5   22 o 64.991  2.5779 40849.35   3229.07   37432.69   4533.55   44367.46   4600.37   62.147  3.7955 67.693  3.5312 -5.546200      5.184135  
1 1 1 1   5   23 o 34.398  2.2456 11473.85   1483.56   13874.10   2072.66   8952.20    2124.43   37.797  2.8607 30.221  3.7183 7.576687       4.691449  
1 1 1 1   5   24 o 71.899  2.7112 49988.29   3757.81   54710.28   5273.40   45116.74   5356.26   75.184  3.6428 68.233  4.0835 6.951286       5.472153  
1 1 1 1   5   25 o 34.537  2.2712 11567.27   1506.44   11913.86   2096.44   11197.26   2166.13   34.986  3.1361 33.887  3.3539 1.098038       4.591680  
1 1 1 1   6   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   6   1  o 82.634  3.9822 66088.41   6336.32   0.0000     0.0000    66088.41   6336.32   ?       ?      82.634  3.9822 0.000000       3.982249  
1 1 1 1   6   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   6   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   6   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   6   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   6   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   6   7  o 144.621 5.8898 202293.09  16415.46  202293.09  16415.46  0.0000     0.0000    144.621 5.8898 ?       ?      0.000000       5.889821  
1 1 1 1   6   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   6   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   6   10 o 110.572 3.3958 118168.00  7242.82   114076.20  10274.14  122210.40  10211.93  108.581 4.9123 112.402 4.7149 -3.820641      6.808908  
1 1 1 1   6   11 o 26.113  2.1252 6628.12    1062.50   8171.71    1507.36   5103.88    1497.89   28.963  2.7270 22.722  3.5278 6.240345       4.458934  
1 1 1 1   6   12 o 182.896 4.9693 323242.69  17536.01  297943.91  24811.01  348495.19  24788.33  175.505 7.3364 189.855 6.7716 -14.35068      9.983881  
1 1 1 1   6   13 o 185.446 5.0239 332316.81  17975.83  348853.81  25427.01  315793.69  25416.32  189.947 6.9433 180.696 7.2984 9.251053       10.07355  
1 1 1 1   6   14 o 59.316  2.4792 34032.81   2833.72   38044.68   4005.87   30014.43   4009.11   62.681  3.3211 55.626  3.7540 7.055264       5.012180  
1 1 1 1   6   15 o 148.311 4.1924 212564.41  11995.83  211808.91  16960.19  213320.80  16969.13  147.986 5.9465 148.515 5.9283 -0.5287781     8.396811  
1 1 1 1   6   16 o 102.798 3.2424 102141.80  6428.96   105534.00  9082.29   98735.20   9101.57   104.446 4.5134 101.011 4.6784 3.434349       6.500605  
1 1 1 1   6   17 o 147.568 4.1797 210441.91  11899.62  214802.30  16814.49  206066.80  16842.75  149.034 5.8535 145.962 5.9878 3.072083       8.373591  
1 1 1 1   6   18 o 97.483  3.1421 91855.89   5907.63   86469.15   8337.23   97287.91   8372.18   94.519  4.5811 100.282 4.3332 -5.762894      6.305783  
1 1 1 1   6   19 o 96.256  3.1220 89560.23   5795.85   85367.76   8174.93   93797.41   8218.39   93.917  4.5205 98.464  4.3326 -4.546478      6.261483  
1 1 1 1   6   20 o 49.353  2.3714 23573.84   2253.59   23663.45   3163.14   23481.48   3211.52   49.391  3.3357 49.196  3.4012 0.1956215      4.763979  
1 1 1 1   6   21 o 21.388  3.2547 4518.23    1302.02   0.0000     0.0000    4518.23    1302.02   ?       ?      21.388  3.2547 0.000000       3.254709  
1 1 1 1   6   22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   6   23 o 45.147  3.3177 19787.74   2872.47   19787.74   2872.47   0.0000     0.0000    45.147  3.3177 ?       ?      0.000000       3.317730  
1 1 1 1   6   24 o 52.678  2.4507 26853.37   2486.34   26642.90   3486.85   27071.09   3546.34   52.414  3.4642 52.833  3.4954 -0.4192619     4.921206  
1 1 1 1   6   25 o 95.325  3.1450 87838.41   5781.70   92297.97   8142.40   83303.23   8211.15   97.672  4.3275 92.768  4.5976 4.904022       6.313854  
1 1 1 1   7   0  o 132.129 3.8237 168718.09  9746.68   174274.70  13869.35  163296.30  13699.98  134.237 5.3608 129.928 5.4722 4.308517       7.660474  
1 1 1 1   7   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   7   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   7   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   7   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   7   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   7   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   7   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   7   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   7   9  o 39.279  3.3036 15003.32   2482.79   15003.32   2482.79   0.0000     0.0000    39.279  3.3036 ?       ?      0.000000       3.303597  
1 1 1 1   7   10 o 159.726 4.4868 246542.30  13826.48  219904.80  19633.60  272750.00  19474.55  150.758 6.7608 167.959 6.0136 -17.20111      9.048274  
1 1 1 1   7   11 o 85.271  2.9234 70293.53   4807.02   76724.97   6843.57   64030.04   6753.63   89.050  3.9896 81.317  4.3160 7.732864       5.877470  
1 1 1 1   7   12 o 104.473 3.2855 105496.80  6620.50   111380.50  9402.55   99711.52   9323.55   107.304 4.5476 101.507 4.7695 5.797279       6.590093  
1 1 1 1   7   13 o 42.977  2.2897 17885.24   1893.48   20628.17   2692.76   15202.49   2663.06   46.120  3.0402 39.522  3.5261 6.598240       4.655813  
1 1 1 1   7   14 o 115.803 3.5177 129610.70  7857.98   124831.90  11135.66  134350.50  11090.20  113.587 5.0894 117.855 4.8832 -4.268082      7.053171  
1 1 1 1   7   15 o 37.073  2.2449 13319.96   1599.68   13312.01   2263.28   13327.89   2261.30   36.992  3.1996 37.014  3.1947 -0.2265549E-01 4.521424  
1 1 1 1   7   16 o 100.307 3.2108 97254.76   6211.77   98003.59   8790.50   96507.88   8779.04   100.642 4.5344 99.868  4.5639 0.7738647      6.433521  
1 1 1 1   7   17 o 122.668 3.6625 145428.41  8666.64   146371.41  12256.96  144485.59  12256.01  123.011 5.1710 122.213 5.2047 0.7978210      7.336799  
1 1 1 1   7   18 o 62.860  2.5683 38218.51   3111.30   38584.00   4394.27   37851.09   4405.83   63.109  3.6207 62.502  3.6662 0.6069069      5.152720  
1 1 1 1   7   19 o 49.824  2.3943 24026.32   2297.05   24677.92   3240.20   23367.99   3256.89   50.443  3.3450 49.072  3.4588 1.370979       4.811740  
1 1 1 1   7   20 o 79.003  2.8422 60345.97   4329.33   63135.54   6112.84   57538.54   6132.39   80.765  3.9309 77.082  4.1346 3.682549       5.705039  
1 1 1 1   7   21 o 85.532  2.9596 70725.36   4881.24   71436.13   6888.98   70008.72   6917.35   85.911  4.1646 85.043  4.2250 0.8676682      5.932513  
1 1 1 1   7   22 o 38.491  2.3262 14358.23   1721.07   11965.34   2406.76   16862.48   2462.12   35.016  3.6108 41.675  3.0809 -6.659206      4.746579  
1 1 1 1   7   23 o 65.491  3.7474 41551.34   4719.79   0.0000     0.0000    41551.34   4719.79   ?       ?      65.491  3.7474 0.000000       3.747373  
1 1 1 1   7   24 o 85.912  4.2202 71441.52   6980.40   71441.52   6980.40   0.0000     0.0000    85.912  4.2202 ?       ?      0.000000       4.220164  
1 1 1 1   8   0  o 99.104  3.1452 94932.93   6011.91   107124.70  8565.35   83094.59   8440.27   105.244 4.2228 92.645  4.7331 12.59892       6.343078  
1 1 1 1   8   1  o 97.143  3.1356 91216.54   5874.80   96711.67   8405.67   85969.05   8214.08   99.983  4.3638 94.248  4.5262 5.735298       6.287185  
1 1 1 1   8   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   8   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   8   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   8   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   8   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   8   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   8   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   8   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   8   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   8   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   8   12 o 72.935  3.9485 51516.69   5540.94   51516.69   5540.94   0.0000     0.0000    72.935  3.9485 ?       ?      0.000000       3.948546  
1 1 1 1   8   13 o 28.981  2.2323 8158.13    1239.75   7020.73    1775.30   9240.78    1732.04   26.734  3.5244 30.794  2.9484 -4.060810      4.595033  
1 1 1 1   8   14 o 133.316 3.9036 171765.00  10039.40  181820.41  14246.61  161846.09  14149.60  137.115 5.3907 129.340 5.6786 7.775284       7.829803  
1 1 1 1   8   15 o 94.499  3.1264 86324.16   5697.72   90043.17   8089.56   82662.98   8026.40   96.468  4.3534 92.414  4.5109 4.053856       6.269043  
1 1 1 1   8   16 o 69.608  2.6938 46856.11   3614.44   49530.33   5131.67   44223.34   5091.73   71.523  3.7281 67.561  3.9193 3.962097       5.409196  
1 1 1 1   8   17 o 98.252  3.1967 93313.48   6057.47   99134.72   8588.38   87551.07   8544.89   101.228 4.4037 95.106  4.6666 6.122246       6.416342  
1 1 1 1   8   18 o 79.341  2.8600 60863.47   4375.09   62514.41   6199.63   59225.59   6175.05   80.362  4.0074 78.209  4.1027 2.152786       5.735101  
1 1 1 1   8   19 o 109.193 3.4185 115242.20  7199.79   118768.80  10193.13  111730.90  10170.98  110.802 4.7747 107.457 4.9142 3.345627       6.851811  
1 1 1 1   8   20 o 119.587 3.6318 138219.20  8377.86   137226.91  11856.43  139208.59  11839.74  119.100 5.1671 119.960 5.1224 -0.8604355     7.275868  
1 1 1 1   8   21 o 83.774  2.9580 67850.70   4778.06   63972.31   6759.34   71724.18   6755.07   81.280  4.3217 86.089  4.0746 -4.808990      5.939671  
1 1 1 1   8   22 o 89.368  3.0650 77210.84   5281.95   70334.37   7467.69   84095.11   7471.92   85.225  4.5538 93.230  4.1605 -8.004951      6.168188  
1 1 1 1   8   23 o 68.775  2.7313 45745.40   3620.51   40576.56   5115.01   50935.15   5125.34   64.694  4.1154 72.536  3.6707 -7.842468      5.514614  
1 1 1 1   9   0  o 150.528 4.2473 218966.91  12334.61  207768.20  17502.87  230015.59  17385.26  146.555 6.1981 154.229 5.8475 -7.673965      8.521158  
1 1 1 1   9   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   9   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   9   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   9   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   9   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   9   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   9   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   9   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   9   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   9   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   9   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   9   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   9   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   9   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   9   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   9   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   9   17 o 77.058  2.8613 57415.83   4250.71   48641.85   6003.35   66237.10   6019.51   70.838  4.4102 82.737  3.7773 -11.89898      5.806696  
1 1 1 1   9   18 o 30.353  2.3114 8947.65    1344.70   8921.47    1887.90   8974.60    1915.80   30.218  3.2880 30.304  3.3282 -0.8652115E-01 4.678510  
1 1 1 1   9   19 o 64.497  2.6727 40236.29   3321.85   41447.16   4695.26   39022.78   4700.36   65.410  3.7325 63.454  3.8538 1.955509       5.365016  
1 1 1 1   9   20 f 28.597  2.3163 7948.59    1268.31   8655.64    1782.85   7224.14    1804.66   29.774  3.1483 27.124  3.5287 2.649742       4.729001  
1 1 1 1   9   21 o 47.531  3.4902 21932.54   3181.43   21932.54   3181.43   0.0000     0.0000    47.531  3.4902 ?       ?      0.000000       3.490237  
1 1 1 1   9   22 o 67.082  3.8502 43595.26   4966.94   43595.26   4966.94   0.0000     0.0000    67.082  3.8502 ?       ?      0.000000       3.850186  
1 1 1 1   9   23 o 50.048  2.4234 24243.07   2335.28   24243.07   2335.28   0.0000     0.0000    50.048  2.4234 ?       ?      0.000000       2.423352  
1 1 1 1   10  0  o 137.152 3.9437 181786.91  10434.80  194555.30  14812.51  169208.00  14702.18  141.842 5.4174 132.251 5.7703 9.591507       7.914876  
1 1 1 1   10  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   10  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  1  o 79.253  3.9606 60801.98   6042.64   0.0000     0.0000    60801.98   6042.64   ?       ?      79.253  3.9606 0.000000       3.960574  
1 1 1 1   11  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   11  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   12  0  o 99.262  3.1763 95237.30   6081.03   94975.23   8655.88   95492.72   8544.94   99.072  4.5361 99.345  4.4652 -0.2733231     6.365112  
1 1 1 1   12  1  o 117.596 3.5785 133654.80  8117.38   121502.80  11558.02  145482.80  11402.97  112.046 5.3569 122.651 4.8235 -10.60452      7.208549  
1 1 1 1   12  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   12  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   12  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   12  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   12  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   12  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   12  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   12  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   12  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   12  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   12  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   12  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   12  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   12  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   12  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   12  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   12  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   12  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   12  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   13  0  o 11.950  2.2805 1425.31    507.114   1393.79    720.390   1456.27    713.987   11.804  3.1152 12.050  3.0623 -0.2454748     4.368300  
1 1 1 1   13  1  f 17.255  3.1416 2964.86    1008.32   0.0000     0.0000    2964.86    1008.32   ?       ?      17.255  3.1416 0.000000       3.141628  
1 1 1 1   13  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   13  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   13  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   13  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   13  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   13  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   13  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   13  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   13  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   13  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   13  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   13  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   13  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   13  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   13  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   13  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   13  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   13  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   14  0  o 71.787  2.7061 49832.44   3744.93   42551.86   5334.87   56905.34   5258.22   66.251  4.1912 76.685  3.5603 -10.43381      5.499228  
1 1 1 1   14  1  f 87.033  4.2034 73312.76   7044.17   0.0000     0.0000    73312.76   7044.17   ?       ?      87.033  4.2034 0.000000       4.203415  
1 1 1 1   14  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   14  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   14  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   14  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   14  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   14  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   14  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   14  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   14  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   14  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   14  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   14  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   14  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   14  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   14  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   14  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   14  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   15  0  o 123.492 3.6919 147389.91  8794.92   145532.91  12489.11  149216.70  12387.30  122.653 5.2850 124.203 5.1757 -1.550079      7.397215  
1 1 1 1   15  1  o 144.772 5.8593 202712.30  16347.84  0.0000     0.0000    202712.30  16347.84  ?       ?      144.772 5.8593 0.000000       5.859280  
1 1 1 1   15  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   15  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   15  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   15  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   15  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   15  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   15  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   15  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   15  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   15  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   15  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   15  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   15  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   15  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   15  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   15  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   16  0  o 48.526  2.4006 22793.10   2242.73   19748.38   3204.74   25715.40   3139.66   45.071  3.7148 51.508  3.1717 -6.437183      4.884610  
1 1 1 1   16  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   16  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   16  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   16  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   16  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   16  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   16  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   16  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   16  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   16  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   16  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   16  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   16  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   16  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   16  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   16  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   17  0  o 84.567  4.1453 69221.63   6749.39   0.0000     0.0000    69221.63   6749.39   ?       ?      84.567  4.1453 0.000000       4.145343  
1 1 1 1   17  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   17  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   17  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   17  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   17  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   17  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   17  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   17  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   17  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   17  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   17  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   17  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   17  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   17  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   17  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   18  0  o 65.461  3.7081 41509.74   4668.53   0.0000     0.0000    41509.74   4668.53   ?       ?      65.461  3.7081 0.000000       3.708091  
1 1 1 1   18  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   18  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   18  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   18  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   18  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   18  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   18  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   18  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   18  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   18  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   18  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   18  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   18  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   19  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   19  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   19  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   19  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   19  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   19  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   19  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   19  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   19  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   19  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   19  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   19  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   19  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   20  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   20  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   20  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   20  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   20  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   20  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   20  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   20  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   20  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   20  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   20  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   21  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   21  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   21  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   21  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   21  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   21  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   21  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   21  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   21  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   21  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   22  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   22  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   22  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   22  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   22  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   22  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   22  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   22  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   23  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   23  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   23  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   23  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   23  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   23  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   24  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   24  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   24  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   24  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   25  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 1   25  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -28 5  o 5.2238  2.1614 64.842     355.580   452.359    661.924   -92.3459   421.573   8.1330  3.0761 5.1505  2.2475 2.982527       3.809687  
1 1 1 2   -28 6  o 25.863  2.3477 6511.87    1159.83   9128.57    1712.45   4294.23    1576.48   30.607  2.9330 20.728  4.0836 9.878866       5.027734  
1 1 1 2   -28 7  o 11.372  2.8786 1297.29    632.663   1862.15    1026.46   951.234    803.415   13.680  3.7664 10.264  3.4406 3.415824       5.101328  
1 1 1 2   -28 8  o 7.3728  2.6992 417.764    501.739   882.074    915.672   218.543    599.797   10.320  3.6633 7.1117  2.8575 3.208664       4.645995  
1 1 1 2   -28 9  o 15.418  2.5892 2358.12    743.641   2700.74    1130.24   2096.57    987.491   16.401  3.6611 14.450  3.5618 1.951481       5.107868  
1 1 1 2   -28 10 o 30.600  2.5142 9102.67    1472.70   7807.81    2106.75   10340.07   2059.48   28.157  3.9857 32.555  3.3223 -4.397913      5.188777  
1 1 1 2   -28 11 o 28.012  2.5576 7639.84    1368.33   7291.37    1975.98   7960.90    1896.67   27.207  3.8697 28.497  3.5213 -1.289587      5.232008  
1 1 1 2   -28 12 o 44.456  2.4284 19140.15   2076.94   14720.28   2910.38   23727.00   2964.85   38.846  3.9337 49.472  3.1191 -10.62638      5.020214  
1 1 1 2   -28 13 o 12.994  2.6067 1688.79    631.323   1574.73    904.477   1797.17    881.613   12.608  3.5596 13.386  3.4033 -0.7779608     4.924719  
1 1 1 2   -28 14 o 14.783  2.4661 2167.15    679.248   2430.51    946.831   1887.89    974.992   15.575  3.2529 13.738  3.6235 1.837213       4.869425  
1 1 1 2   -28 15 o 15.212  2.8412 2307.13    803.968   3234.77    1287.49   1714.21    1029.32   17.962  3.8287 13.194  3.8208 4.767243       5.409058  
1 1 1 2   -28 16 o 11.499  3.1201 1318.45    710.349   2236.35    1155.65   761.042    900.568   14.952  3.9455 9.9110  3.6181 5.041395       5.353243  
1 1 1 2   -28 17 o 11.214  3.0475 1253.66    677.073   865.893    1116.92   1478.94    851.330   10.830  4.0163 12.220  3.4545 -1.390076      5.297593  
1 1 1 2   -28 18 o 27.104  2.3930 7148.92    1239.74   8173.23    1837.36   6292.82    1679.74   28.900  3.3543 25.283  3.5368 3.616230       4.874457  
1 1 1 2   -27 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -27 2  o 7.4084  2.5028 491.123    425.104   206.940    555.549   892.586    660.309   6.8589  2.7521 9.7345  3.1108 -2.875563      4.153494  
1 1 1 2   -27 3  o 15.809  2.6939 2481.09    793.030   2781.66    1227.49   2265.76    1038.96   16.640  3.8899 15.018  3.6240 1.621290       5.316493  
1 1 1 2   -27 4  o 19.587  3.2952 3806.32    1202.28   0.0000     0.0000    3806.32    1202.28   ?       ?      19.587  3.2952 0.000000       3.295206  
1 1 1 2   -27 5  o 33.814  2.3158 11092.36   1503.15   15259.60   2186.58   7358.44    2069.78   39.649  2.8752 27.310  4.0467 12.33912       4.964078  
1 1 1 2   -27 6  o 10.804  2.7607 1170.30    578.074   1543.57    963.337   960.255    722.642   12.559  3.7130 10.121  3.2564 2.437758       4.938643  
1 1 1 2   -27 7  o 8.7153  2.7666 718.690    522.961   631.595    794.935   785.143    694.379   9.1848  3.3915 9.4055  3.1985 -0.2206802     4.661876  
1 1 1 2   -27 8  o 18.638  2.5682 3417.87    899.884   4467.09    1256.97   2314.70    1288.88   21.278  3.1542 15.260  4.2280 6.018701       5.274918  
1 1 1 2   -27 9  o 22.668  2.7919 5036.96    1196.40   3615.39    1671.78   6529.37    1712.92   18.972  4.6090 25.763  3.5359 -6.791040      5.809103  
1 1 1 2   -27 10 o 20.387  2.8190 4089.85    1080.23   3422.36    1574.65   4683.23    1484.67   18.458  4.4663 21.725  3.6692 -3.266636      5.780204  
1 1 1 2   -27 11 o 12.378  2.8176 1538.84    658.362   1557.02    1066.98   1527.67    836.611   12.733  3.9389 12.387  3.3964 0.3459482      5.200973  
1 1 1 2   -27 12 o 15.664  2.4120 2424.76    706.297   2151.61    991.296   2706.41    1006.59   14.636  3.5451 16.451  3.2835 -1.815056      4.832105  
1 1 1 2   -27 13 o 40.909  2.2891 16210.68   1801.29   12996.72   2550.93   19406.95   2543.89   36.504  3.6682 44.733  2.9614 -8.229561      4.714383  
1 1 1 2   -27 14 o 18.848  2.4606 3488.63    874.269   3112.08    1299.56   3799.94    1181.64   17.606  3.9225 19.579  3.2383 -1.972162      5.086523  
1 1 1 2   -27 15 o 20.275  2.5197 4030.52    965.372   3852.75    1503.02   4155.35    1259.52   19.609  4.1010 20.487  3.2952 -0.8775806     5.260896  
1 1 1 2   -27 16 o 11.946  3.0579 1430.58    708.367   1723.32    1149.46   1251.33    899.465   13.355  4.0805 11.481  3.6263 1.873821       5.458954  
1 1 1 2   -27 17 o 7.1651  2.7531 324.577    535.581   -204.7200  966.829   558.911    643.306   7.8135  3.4067 8.4308  3.0609 -0.6173439     4.579836  
1 1 1 2   -27 18 o 22.413  2.4283 4907.39    1034.29   3480.69    1561.17   6023.48    1380.81   18.613  4.4110 24.803  2.9399 -6.189280      5.300891  
1 1 1 2   -27 19 o 9.6959  3.1199 881.159    663.322   493.620    1243.11   1035.43    784.312   10.327  4.1258 10.520  3.3932 -0.1934662     5.341932  
1 1 1 2   -27 20 o 6.2942  2.6483 36.912     547.170   358.357    995.854   -102.0958  654.879   9.1528  3.6805 6.5174  2.8230 2.635439       4.638457  
1 1 1 2   -27 21 o 12.153  3.1248 1480.36    737.464   1761.79    1199.18   1309.20    935.220   13.534  4.1739 11.734  3.6965 1.799061       5.575447  
1 1 1 2   -26 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -26 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -26 2  o 6.7862  2.4614 363.020    415.871   303.874    600.253   417.618    576.713   7.3859  2.8932 7.6755  2.8781 -0.2895975     4.080972  
1 1 1 2   -26 3  o 9.1444  2.9066 790.520    577.087   764.478    1066.12   801.313    686.329   10.416  3.9116 9.4445  3.1801 0.9714174      5.041244  
1 1 1 2   -26 4  f 16.059  3.2774 2581.58    982.007   0.0000     0.0000    2581.58    982.007   ?       ?      16.059  3.2774 0.000000       3.277424  
1 1 1 2   -26 5  o 32.100  2.3056 10000.82   1419.76   13560.54   2070.15   6839.55    1950.85   37.363  2.8915 26.321  3.9605 11.04184       4.903664  
1 1 1 2   -26 6  o 25.926  2.3247 6542.79    1151.65   9144.44    1712.90   4396.58    1555.76   30.634  2.9311 20.991  3.9834 9.642307       4.945548  
1 1 1 2   -26 7  f 17.360  2.8311 2985.51    916.452   2292.01    1270.53   3737.69    1323.19   15.181  4.1945 19.354  3.6744 -4.173347      5.576307  
1 1 1 2   -26 8  o 31.255  2.3872 9487.83    1430.04   9020.50    2024.07   9953.59    2020.69   30.361  3.5170 31.934  3.3252 -1.572208      4.840080  
1 1 1 2   -26 9  o 32.549  2.3550 10283.74   1470.31   13781.70   2209.72   7504.69    1969.60   37.655  3.0652 27.620  3.7925 10.03436       4.876356  
1 1 1 2   -26 10 o 66.392  2.6191 42628.80   3351.56   36184.12   4791.84   48801.05   4689.46   61.079  4.0859 71.008  3.4298 -9.929565      5.334627  
1 1 1 2   -26 11 o 12.359  2.5741 1530.25    594.412   1108.06    825.457   1984.95    856.662   10.857  3.4791 14.057  3.2243 -3.200740      4.743425  
1 1 1 2   -26 12 o 35.208  2.2420 12018.18   1516.50   9772.73    2148.17   14249.02   2141.17   31.611  3.5819 38.303  2.9165 -6.692390      4.619084  
1 1 1 2   -26 13 o 8.2247  2.8937 569.823    570.348   533.271    848.108   600.001    770.633   9.0717  3.4698 9.0043  3.3367 0.6739807E-01  4.813839  
1 1 1 2   -26 14 o 10.962  3.0128 1195.94    657.435   1168.47    1129.91   1210.00    808.357   11.687  4.0758 11.193  3.4223 0.4945431      5.322086  
1 1 1 2   -26 15 o 22.868  2.4294 5106.38    1056.46   5002.33    1616.20   5184.02    1396.01   22.442  3.8688 22.944  3.2407 -0.5019970     5.046747  
1 1 1 2   -26 16 o 6.9545  2.7236 269.872    531.854   169.065    1017.68   307.750    623.825   8.8008  3.6504 7.5037  2.9465 1.297138       4.691181  
1 1 1 2   -26 17 f 11.377  3.1108 1289.23    702.968   1866.98    1146.87   941.556    889.689   13.794  4.0442 10.439  3.6181 3.354908       5.426429  
1 1 1 2   -26 18 o 19.841  2.5823 3865.52    966.010   4698.88    1471.60   3234.51    1280.53   21.768  3.6283 17.962  3.8097 3.805248       5.260999  
1 1 1 2   -26 19 o 13.142  3.0389 1734.94    755.863   1724.19    1233.98   1741.40    956.257   13.470  4.2465 13.226  3.6329 0.2432814      5.588426  
1 1 1 2   -26 20 f 19.712  2.6521 3819.82    984.029   5058.16    1516.41   2919.03    1293.32   22.609  3.5931 17.045  3.9984 5.563414       5.375614  
1 1 1 2   -26 21 o 19.642  2.6493 3792.80    979.320   4777.10    1507.11   3073.45    1288.40   21.944  3.6869 17.496  3.9115 4.447977       5.375222  
1 1 1 2   -26 22 o 19.071  2.6913 3581.58    963.715   5553.08    1467.39   2086.25    1277.96   23.756  3.2864 14.578  4.2677 9.177477       5.386440  
1 1 1 2   -26 23 o 40.080  2.3898 15566.70   1841.34   20599.24   2668.35   10991.61   2544.18   46.089  3.0144 33.500  4.0123 12.58956       5.018502  
1 1 1 2   -25 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -25 1  o 4.3710  1.8348 22.031     261.663   49.038     329.068   -24.4072   431.507   4.9828  2.0720 5.4199  2.3188 -0.4371829     3.109690  
1 1 1 2   -25 2  o 25.421  2.3652 6294.23    1147.85   7708.81    1686.86   5074.44    1566.42   28.077  3.1661 22.629  3.7130 5.447954       4.879663  
1 1 1 2   -25 3  o 43.351  2.4068 18202.85   2007.08   26180.50   2928.37   11135.04   2756.33   51.988  2.9286 33.681  4.3383 18.30722       5.234220  
1 1 1 2   -25 4  o 39.445  3.2400 15125.63   2446.39   0.0000     0.0000    15125.63   2446.39   ?       ?      39.445  3.2400 0.000000       3.239968  
1 1 1 2   -25 5  o 10.662  2.6926 1140.50    554.471   1422.44    824.588   907.821    749.114   11.990  3.4034 9.9860  3.3218 2.004026       4.755764  
1 1 1 2   -25 6  o 12.129  3.0734 1475.63    720.660   1590.32    1005.09   1354.28    1033.86   12.762  3.7975 12.045  3.8967 0.7168550      5.441088  
1 1 1 2   -25 7  o 34.340  2.3111 11438.05   1523.71   15033.42   2252.30   8403.90    2069.05   39.344  2.9866 29.263  3.7471 10.08156       4.791696  
1 1 1 2   -25 8  f 50.239  2.4080 24427.22   2329.45   32468.82   3359.60   16981.48   3232.74   57.909  3.0145 41.739  4.0618 16.17004       5.058205  
1 1 1 2   -25 9  o 45.209  2.3470 19788.72   2042.07   15803.86   2941.07   23498.02   2837.56   40.274  3.8273 49.239  2.9982 -8.964886      4.861852  
1 1 1 2   -25 10 o 22.295  2.2638 4849.35    961.231   3629.94    1375.51   6013.20    1343.81   19.044  3.8721 24.790  2.8592 -5.746159      4.813306  
1 1 1 2   -25 11 o 16.044  2.3867 2540.17    717.041   1928.74    1002.78   3179.88    1025.70   13.889  3.6802 17.894  3.0793 -4.004766      4.798487  
1 1 1 2   -25 12 o 24.513  2.4137 5858.24    1127.80   7373.61    1726.21   4729.65    1489.71   27.433  3.3262 21.836  3.6622 5.597267       4.947237  
1 1 1 2   -25 13 o 10.538  3.0890 1089.60    669.127   1961.03    1142.48   634.616    825.529   14.083  4.0090 9.2947  3.4517 4.788032       5.290214  
1 1 1 2   -25 14 o 50.819  2.4202 24993.96   2368.44   32903.07   3414.75   17661.83   3287.83   58.294  3.0437 42.576  4.0473 15.71848       5.064079  
1 1 1 2   -25 15 f 12.576  3.0580 1588.62    735.420   2755.83    1234.68   946.806    915.553   16.562  3.9213 10.520  3.6689 6.041666       5.370025  
1 1 1 2   -25 16 o 10.096  2.8658 1008.61    584.675   1701.25    1154.67   769.785    678.023   13.295  4.0949 9.3057  3.1607 3.989016       5.172849  
1 1 1 2   -25 17 o 53.470  2.4603 27665.19   2533.71   33804.63   3655.26   21987.05   3515.25   59.081  3.2158 47.562  3.8603 11.51898       5.024203  
1 1 1 2   -25 18 o 19.808  2.6213 3854.93    978.171   5211.83    1424.26   2643.46    1345.76   22.998  3.3012 16.249  4.2433 6.749037       5.376195  
1 1 1 2   -25 19 o 7.2448  2.9342 202.408    637.947   196.326    1062.61   205.836    797.702   9.0359  3.7374 7.9778  3.2623 1.058115       4.960912  
1 1 1 2   -25 20 o 36.450  1.9789 12866.59   1387.78   13852.21   2416.06   12381.28   1695.36   37.727  3.3509 35.723  2.4727 2.004326       4.164476  
1 1 1 2   -25 21 o 25.244  2.4739 6212.29    1190.59   6985.16    1775.67   5581.02    1604.78   26.663  3.5355 23.772  3.6088 2.891117       5.052025  
1 1 1 2   -25 22 o 16.783  2.8782 2797.04    899.308   2286.41    1419.22   3139.64    1162.49   15.278  4.5041 17.720  3.5211 -2.442037      5.717032  
1 1 1 2   -25 23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -25 24 o 13.221  4.1209 1672.17    1165.40   0.0000     0.0000    1672.17    1165.40   ?       ?      13.221  4.1209 0.000000       4.120875  
1 1 1 2   -24 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -24 1  o 43.511  3.3528 18389.22   2795.56   18389.22   2795.56   0.0000     0.0000    43.511  3.3528 ?       ?      0.000000       3.352766  
1 1 1 2   -24 2  o 16.007  2.6208 2538.87    782.169   3711.83    1237.75   1759.07    1009.21   19.316  3.4444 13.325  3.7594 5.991083       5.098697  
1 1 1 2   -24 3  o 59.533  2.5450 34285.54   2919.31   43405.14   4201.36   25771.99   4059.35   66.966  3.2584 51.498  4.1159 15.46831       5.249560  
1 1 1 2   -24 4  o 6.9173  2.6812 287.135    511.165   0.0000     0.0000    287.135    511.165   ?       ?      6.9173  2.6812 0.000000       2.681178  
1 1 1 2   -24 5  o 35.165  2.2835 11990.64   1542.34   14959.21   2240.68   9317.62    2126.21   39.247  2.9785 30.850  3.6387 8.397188       4.702318  
1 1 1 2   -24 6  o 15.473  2.5397 2372.40    732.584   3346.84    1095.32   1583.67    985.432   18.351  3.2074 12.718  3.7541 5.632643       4.937730  
1 1 1 2   -24 7  o 44.647  2.3481 19301.48   2017.48   23238.51   2916.23   15687.57   2794.00   48.959  3.1002 40.142  3.6438 8.817585       4.784194  
1 1 1 2   -24 8  o 33.183  2.2471 10681.19   1431.55   8234.93    2069.48   12925.81   1982.36   28.957  3.7917 36.477  2.8363 -7.520580      4.735178  
1 1 1 2   -24 9  o 23.494  2.2322 5377.88    1000.65   4621.34    1435.56   6092.82    1395.55   21.592  3.5672 24.945  2.9541 -3.353413      4.631610  
1 1 1 2   -24 10 o 22.169  2.2300 4793.69    941.778   3679.37    1331.21   5910.24    1332.54   19.193  3.7259 24.574  2.8613 -5.381233      4.697774  
1 1 1 2   -24 11 o 48.697  2.3873 22953.74   2238.34   29150.26   3241.54   17306.44   3094.55   54.858  3.0720 42.161  3.8429 12.69753       4.919825  
1 1 1 2   -24 12 o 24.177  2.4013 5699.69    1106.35   8579.58    1690.15   3540.55    1463.45   29.657  2.9918 18.781  4.1459 10.87603       5.112655  
1 1 1 2   -24 13 o 54.162  2.4478 28384.12   2553.70   37287.97   3678.27   20098.92   3548.18   62.066  3.0784 45.440  4.0870 16.62575       5.116594  
1 1 1 2   -24 14 o 42.457  2.0862 17447.78   1705.29   28467.93   3008.21   12229.56   2070.03   54.221  2.8832 35.457  3.0527 18.76368       4.199068  
1 1 1 2   -24 15 o 62.823  2.5739 38173.63   3116.11   54210.35   4472.84   23049.61   4343.69   74.863  3.1005 48.633  4.6827 26.23067       5.616106  
1 1 1 2   -24 16 o 38.821  2.3676 14606.46   1766.61   19001.33   2614.06   10911.79   2396.80   44.253  3.0779 33.403  3.7820 10.85038       4.876158  
1 1 1 2   -24 17 o 21.063  2.6649 4352.31    1059.78   7472.83    1706.82   2394.43    1351.96   27.627  3.2619 15.532  4.3402 12.09547       5.429300  
1 1 1 2   -24 18 o 8.6876  2.8220 702.228    541.902   983.912    861.937   518.112    696.849   10.510  3.5638 8.4815  3.1671 2.028262       4.767700  
1 1 1 2   -24 19 o 11.482  3.3235 1298.24    778.964   2100.65    1230.13   761.100    1006.47   14.580  4.1629 10.228  3.8088 4.352221       5.642444  
1 1 1 2   -24 20 o 22.988  3.8889 5243.90    1664.94   5243.90    1664.94   0.0000     0.0000    22.988  3.8889 ?       ?      0.000000       3.888931  
1 1 1 2   -24 21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -24 22 o 48.497  3.4349 22824.53   3196.23   0.0000     0.0000    22824.53   3196.23   ?       ?      48.497  3.4349 0.000000       3.434891  
1 1 1 2   -24 23 o 16.797  2.9956 2806.84    936.091   3085.43    1357.80   2554.48    1292.29   17.525  4.0873 15.971  4.1520 1.554155       5.826231  
1 1 1 2   -24 24 o 16.484  2.9309 2702.81    898.834   2206.22    1349.67   3098.60    1204.91   14.990  4.3851 17.587  3.6666 -2.596570      5.716045  
1 1 1 2   -24 25 o 19.314  2.8047 3677.36    1015.58   3439.27    1469.97   3894.78    1404.73   18.505  4.2087 19.748  3.8214 -1.243256      5.684746  
1 1 1 2   -24 26 o 20.340  2.5587 4058.16    982.901   4950.79    1531.51   3433.00    1281.68   22.350  3.6758 18.526  3.7118 3.824192       5.223888  
1 1 1 2   -23 0  o 21.842  3.1990 4704.47    1309.38   4704.47    1309.38   0.0000     0.0000    21.842  3.1990 ?       ?      0.000000       3.199033  
1 1 1 2   -23 1  f 58.987  2.5450 33660.05   2892.33   42643.77   4122.46   24950.70   4059.02   66.377  3.2256 50.660  4.1862 15.71688       5.284769  
1 1 1 2   -23 2  o 34.915  2.3271 11823.65   1560.16   17574.30   2297.86   6905.42    2125.05   42.569  2.8108 26.400  4.3172 16.16932       5.151609  
1 1 1 2   -23 3  o 22.041  2.2425 4739.68    941.263   4413.33    1350.06   5048.37    1313.01   21.108  3.4294 22.658  3.0804 -1.549255      4.609788  
1 1 1 2   -23 4  o 33.284  2.2671 10746.62   1448.54   12600.67   2109.85   9093.42    1992.29   35.994  3.0643 30.494  3.4432 5.499979       4.609325  
1 1 1 2   -23 5  o 57.072  3.5627 31574.37   3907.15   31574.37   3907.15   0.0000     0.0000    57.072  3.5627 ?       ?      0.000000       3.562700  
1 1 1 2   -23 6  o 31.367  2.2787 9550.83    1370.93   16370.54   2002.32   3532.85    1880.95   41.097  2.5352 18.813  5.0653 22.28328       5.664309  
1 1 1 2   -23 7  o 17.416  2.3649 2982.79    774.881   2551.03    1148.74   3343.28    1049.65   15.935  3.7887 18.360  3.0685 -2.425187      4.875439  
1 1 1 2   -23 8  o 23.918  2.2321 5572.11    1019.14   4567.91    1435.79   6591.81    1446.84   21.460  3.5912 25.962  2.9372 -4.501976      4.639376  
1 1 1 2   -23 9  o 41.091  3.2507 16405.91   2558.56   16405.91   2558.56   0.0000     0.0000    41.091  3.2507 ?       ?      0.000000       3.250656  
1 1 1 2   -23 10 o 10.829  2.9944 1166.11    647.238   2611.89    1114.65   430.654    794.994   16.126  3.6628 8.5806  3.3387 7.545827       4.956130  
1 1 1 2   -23 11 o 88.184  2.9544 75174.48   5024.27   97949.23   7164.23   53132.73   7047.99   100.649 3.6920 74.013  4.9595 26.63576       6.182900  
1 1 1 2   -23 12 o 42.513  2.3311 17504.11   1906.49   21780.15   2776.37   13688.68   2622.58   47.395  3.0495 37.472  3.6711 9.923115       4.772436  
1 1 1 2   -23 13 o 36.661  2.3491 13031.10   1654.39   20937.53   2445.20   6356.31    2246.69   46.485  2.7359 25.241  4.7841 21.24437       5.511182  
1 1 1 2   -23 14 o 48.506  2.0948 22761.56   1957.68   29557.70   2601.79   13892.57   2972.20   55.273  2.4435 37.703  4.1506 17.56979       4.816412  
1 1 1 2   -23 15 o 36.282  2.3642 12764.74   1647.49   17678.21   2455.31   8740.86    2221.95   42.683  2.9978 29.826  3.9548 12.85609       4.962585  
1 1 1 2   -23 16 o 49.960  2.4292 24158.57   2336.74   32250.18   3393.46   16861.81   3222.48   57.711  3.0557 41.590  4.0639 16.12096       5.084513  
1 1 1 2   -23 17 o 16.993  2.8454 2864.32    900.815   4346.46    1525.73   2071.19    1116.11   20.875  3.9287 14.412  3.9111 6.463258       5.543552  
1 1 1 2   -23 18 o 59.726  3.6333 34572.75   4170.95   34572.75   4170.95   0.0000     0.0000    59.726  3.6333 ?       ?      0.000000       3.633283  
1 1 1 2   -23 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -23 20 f 50.454  2.4375 24637.42   2367.95   25649.63   3369.22   23649.40   3328.71   51.427  3.4117 49.364  3.5147 2.062298       4.898242  
1 1 1 2   -23 21 o 18.400  2.6773 3337.78    923.474   3245.68    1421.89   3404.97    1214.48   17.974  4.1761 18.470  3.5336 -0.4952469     5.470469  
1 1 1 2   -23 22 o 33.282  2.3911 10750.93   1526.59   11403.33   2178.02   10120.91   2140.32   34.202  3.3399 32.185  3.4997 2.016964       4.837694  
1 1 1 2   -23 23 f 20.394  2.7288 4087.63    1047.78   4259.73    1517.35   3930.77    1448.61   20.659  3.9471 19.830  3.9218 0.8293247      5.564134  
1 1 1 2   -23 24 o 14.928  3.1793 2234.24    888.451   1946.55    1299.12   2487.02    1217.74   14.195  4.3382 15.747  3.9979 -1.551959      5.899397  
1 1 1 2   -23 25 o 37.142  2.3919 13376.14   1706.57   14999.79   2425.31   11783.84   2401.78   39.281  3.2255 34.744  3.6331 4.536896       4.858331  
1 1 1 2   -23 26 o 33.158  2.4060 10672.07   1530.21   10900.94   2176.58   10448.40   2151.72   33.425  3.4201 32.712  3.4583 0.7125854      4.863795  
1 1 1 2   -23 27 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -22 0  o 16.210  2.2978 2587.83    699.174   2158.78    989.847   3015.03    987.720   14.660  3.5373 17.417  3.0475 -2.757132      4.668996  
1 1 1 2   -22 1  o 74.568  2.7535 53764.27   3958.40   65746.44   5647.45   42192.61   5549.87   82.439  3.5556 65.957  4.3819 16.48182       5.642973  
1 1 1 2   -22 2  o 102.821 3.2578 102187.90  6460.84   115709.20  9209.68   89085.13   9066.02   109.380 4.3687 95.926  4.9102 13.45441       6.572337  
1 1 1 2   -22 3  o 16.257  2.3320 2604.06    711.211   3025.64    1012.78   2193.90    998.975   17.438  3.1221 14.778  3.5458 2.659914       4.724372  
1 1 1 2   -22 4  o 89.376  2.9850 77219.17   5145.07   91407.27   7351.46   63597.34   7203.27   97.216  3.9237 81.024  4.6227 16.19180       6.063390  
1 1 1 2   -22 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -22 6  o 94.729  3.0665 86740.95   5602.56   111296.70  8000.74   63114.33   7847.92   107.290 3.8677 80.688  5.0618 26.60158       6.370331  
1 1 1 2   -22 7  o 69.906  3.7908 47326.75   5098.54   47326.75   5098.54   0.0000     0.0000    69.906  3.7908 ?       ?      0.000000       3.790776  
1 1 1 2   -22 8  o 38.834  2.2400 14610.78   1672.82   13525.81   2394.29   15645.47   2338.16   37.275  3.3621 40.138  3.0390 -2.862358      4.532041  
1 1 1 2   -22 9  o 68.203  2.6178 44982.82   3441.56   62182.96   4941.68   28783.09   4795.81   80.185  3.1976 54.402  4.6080 25.78237       5.608818  
1 1 1 2   -22 10 o 56.620  2.4627 31014.67   2686.44   39763.17   3872.83   22901.15   3729.63   64.094  3.1383 48.534  4.0150 15.56029       5.096033  
1 1 1 2   -22 11 o 119.269 3.5474 137479.00  8161.81   187370.41  11593.25  88450.93   11492.50  139.233 4.3168 95.503  6.2657 43.72956       7.608797  
1 1 1 2   -22 12 o 27.865  2.3574 7551.40    1256.72   9588.33    1917.22   6016.87    1664.07   31.348  3.2123 24.704  3.5932 6.643131       4.819747  
1 1 1 2   -22 13 o 56.926  2.4964 31351.29   2737.78   44643.48   3956.66   19141.06   3792.21   67.928  3.0237 44.295  4.4952 23.63272       5.417566  
1 1 1 2   -22 14 o 26.533  1.9935 6836.28    1014.02   13694.62   2093.93   4735.15    1158.98   37.547  2.9104 21.968  2.7951 15.57920       4.035248  
1 1 1 2   -22 15 o 21.503  1.9807 4502.60    813.269   9245.75    1620.92   2906.89    940.170   30.821  2.7522 17.107  2.9524 13.71389       4.036252  
1 1 1 2   -22 16 o 50.552  3.5054 24794.91   3401.04   24794.91   3401.04   0.0000     0.0000    50.552  3.5054 ?       ?      0.000000       3.505424  
1 1 1 2   -22 17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -22 18 o 13.203  3.2901 1749.84    835.853   3884.07    1453.04   694.340    1021.85   19.705  3.9559 10.094  3.8211 9.610443       5.499975  
1 1 1 2   -22 19 o 27.077  2.2374 7127.60    1159.52   6545.04    1636.06   7715.54    1643.59   25.817  3.3611 28.099  3.0792 -2.281561      4.558326  
1 1 1 2   -22 20 o 44.448  2.3833 19131.28   2038.30   19993.12   2896.35   18285.62   2869.03   45.381  3.3279 43.379  3.4532 2.001801       4.795792  
1 1 1 2   -22 21 o 17.069  3.0056 2896.64    954.574   4627.64    1399.18   1389.40    1305.62   21.621  3.4682 12.666  4.3833 8.954716       5.589455  
1 1 1 2   -22 22 o 35.934  2.3795 12523.05   1642.00   13644.82   2342.06   11438.66   2302.72   37.448  3.2712 34.236  3.5335 3.212093       4.815231  
1 1 1 2   -22 23 o 21.498  2.4308 4519.87    991.530   4801.27    1567.73   4332.27    1280.07   21.980  3.8325 20.931  3.2739 1.049238       5.040506  
1 1 1 2   -22 24 o 49.438  2.4340 23657.28   2316.70   24947.43   3281.55   22375.35   3271.09   50.717  3.3695 48.006  3.5535 2.711029       4.896999  
1 1 1 2   -22 25 o 10.355  3.5910 925.553    876.455   619.349    1318.49   1167.99    1173.19   10.841  4.2754 11.785  4.1499 -0.9438410     5.958275  
1 1 1 2   -22 26 o 37.775  2.3882 13833.74   1733.32   14417.22   2460.03   13258.48   2442.64   38.496  3.3421 36.892  3.4691 1.603264       4.817122  
1 1 1 2   -22 27 o 34.400  2.0498 11466.89   1355.58   10923.92   2239.01   11781.09   1703.23   33.450  3.5186 34.836  2.5493 -1.386089      4.345079  
1 1 1 2   -21 0  o 17.461  2.2263 2991.79    733.681   3795.33    1051.96   2230.74    1023.77   19.620  2.8605 14.902  3.5984 4.717796       4.596849  
1 1 1 2   -21 1  o 77.034  2.8065 57377.64   4168.26   58191.55   5967.34   56602.13   5824.87   77.527  3.9992 76.460  3.9582 1.066826       5.626805  
1 1 1 2   -21 2  o 36.622  2.2659 12999.69   1594.71   9549.86    2286.93   16264.80   2224.86   31.209  3.8778 40.944  2.8312 -9.735201      4.801381  
1 1 1 2   -21 3  o 83.770  2.8886 67840.31   4666.07   74757.34   6665.77   61194.38   6533.84   87.901  3.9367 79.493  4.2718 8.407471       5.809090  
1 1 1 2   -21 4  f 73.980  2.7135 52918.74   3870.27   57782.93   5530.93   48251.81   5417.62   77.268  3.7175 70.577  3.9911 6.690598       5.454181  
1 1 1 2   -21 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -21 6  o 26.659  2.1825 6908.68    1113.84   7970.09    1589.10   5883.59    1561.67   28.581  2.9200 24.450  3.3991 4.130703       4.481109  
1 1 1 2   -21 7  o 17.703  2.2570 3075.34    754.124   2237.81    1080.39   3871.12    1053.11   14.933  3.7516 19.823  2.8313 -4.889228      4.700058  
1 1 1 2   -21 8  o 37.000  2.2883 13269.92   1627.11   17335.31   2398.26   9802.63    2214.83   42.267  2.9567 31.647  3.6932 10.62024       4.730966  
1 1 1 2   -21 9  o 8.3502  2.8438 617.679    548.936   1237.28    1017.18   363.081    652.034   11.651  3.8706 7.8024  3.0271 3.848190       4.913738  
1 1 1 2   -21 10 o 89.558  2.9802 77533.70   5147.28   86266.91   7320.94   68996.15   7238.47   94.434  4.0235 84.413  4.4560 10.02122       6.003749  
1 1 1 2   -21 11 o 67.848  2.6270 44517.04   3435.61   48253.79   4904.84   40917.70   4813.81   70.599  3.6094 64.982  3.8532 5.617004       5.279684  
1 1 1 2   -21 12 o 29.216  2.4801 8301.58    1386.12   10495.11   2012.31   6321.14    1912.08   32.811  3.2171 25.269  4.0554 7.541821       5.176453  
1 1 1 2   -21 13 o 66.172  2.6212 42347.62   3343.08   46271.46   4756.04   38515.51   4700.12   69.132  3.5745 63.037  3.8796 6.094444       5.275294  
1 1 1 2   -21 14 o 35.742  3.5107 12454.30   2392.02   12454.30   2392.02   0.0000     0.0000    35.742  3.5107 ?       ?      0.000000       3.510703  
1 1 1 2   -21 15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -21 16 o 29.113  2.3873 8239.33    1330.43   9057.14    2030.31   7623.90    1761.26   30.423  3.5205 27.900  3.3347 2.523029       4.849148  
1 1 1 2   -21 17 o 52.132  2.0320 26282.24   2041.84   23705.42   3329.63   27835.30   2584.92   49.423  3.5113 53.632  2.5026 -4.209042      4.311902  
1 1 1 2   -21 18 o 36.512  2.2399 12921.52   1571.80   11590.28   2218.12   14264.20   2227.64   34.481  3.3742 38.315  3.0354 -3.833851      4.538550  
1 1 1 2   -21 19 o 28.820  2.2327 8068.27    1232.97   8112.25    1741.73   8024.09    1745.64   28.809  3.1835 28.648  3.2104 0.1618958      4.521262  
1 1 1 2   -21 20 o 62.611  2.5633 37916.57   3092.85   48811.23   4409.19   27363.36   4339.55   71.025  3.2229 53.062  4.2708 17.96346       5.350447  
1 1 1 2   -21 21 o 52.602  2.4534 26776.14   2485.44   27271.95   3525.62   26286.29   3504.36   53.032  3.4614 52.057  3.5062 0.9743042      4.926942  
1 1 1 2   -21 22 o 50.255  2.4365 24444.42   2357.61   26112.12   3344.08   22796.34   3324.35   51.894  3.3548 48.457  3.5776 3.437294       4.904506  
1 1 1 2   -21 23 o 26.767  2.2626 6967.54    1158.64   6807.46    1535.24   7179.36    1766.03   26.374  3.0717 27.047  3.4601 -0.6737480     4.626850  
1 1 1 2   -21 24 o 13.408  3.3782 1803.64    874.199   1660.38    1330.00   1912.61    1159.97   13.438  4.4244 13.947  4.0611 -0.5097761     6.005675  
1 1 1 2   -21 25 o 74.300  2.7452 53379.35   3932.35   52335.34   5551.46   54430.72   5570.96   73.516  3.9244 74.980  3.8603 -1.464699      5.504786  
1 1 1 2   -21 26 o 17.684  2.8206 3094.96    930.933   3512.87    1417.33   2777.86    1234.59   18.714  4.0402 16.628  3.9106 2.085682       5.622829  
1 1 1 2   -21 27 o 13.444  3.3871 1813.44    878.866   1451.17    1330.68   2093.73    1170.48   12.879  4.4266 14.516  4.0318 -1.636908      5.987483  
1 1 1 2   -21 28 o 18.675  2.8791 3446.69    1005.05   3121.66    1448.16   3748.71    1395.99   17.630  4.2939 19.360  3.8691 -1.730907      5.779922  
1 1 1 2   -20 0  o 99.638  3.1990 95961.21   6147.62   105643.10  8744.59   86500.05   8644.36   104.507 4.3422 94.528  4.7505 9.979149       6.435973  
1 1 1 2   -20 1  o 25.162  2.2213 6161.09    1068.32   6320.20    1535.12   6011.67    1487.67   25.383  3.2028 24.748  3.1866 0.6352291      4.518041  
1 1 1 2   -20 2  o 39.405  2.2622 15042.88   1714.30   14988.33   2458.11   15094.54   2392.01   39.262  3.2716 39.410  3.1695 -0.1481590     4.555146  
1 1 1 2   -20 3  o 80.502  2.8310 62653.51   4394.39   63316.21   6280.30   62017.82   6150.94   80.876  4.0337 80.042  3.9918 0.8335114      5.674954  
1 1 1 2   -20 4  o 53.817  2.4129 28022.43   2501.37   29872.20   3586.05   26269.60   3490.82   55.519  3.3604 52.042  3.4936 3.477177       4.847376  
1 1 1 2   -20 5  o 65.266  3.6021 41256.32   4522.52   0.0000     0.0000    41256.32   4522.52   ?       ?      65.266  3.6021 0.000000       3.602077  
1 1 1 2   -20 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -20 7  o 60.246  2.5181 35108.85   2923.29   37104.00   4204.32   33241.53   4067.41   61.888  3.5324 58.562  3.6140 3.325775       5.053625  
1 1 1 2   -20 8  o 143.489 4.0804 198969.91  11295.52  202001.91  16028.61  195978.70  15920.51  144.522 5.7544 142.346 5.8036 2.176437       8.172802  
1 1 1 2   -20 9  o 108.206 3.3386 113166.20  6968.35   121233.60  9888.17   105207.10  9821.62   111.956 4.5831 104.267 4.8913 7.689568       6.702909  
1 1 1 2   -20 10 o 123.180 3.6491 146642.91  8671.07   144578.59  12293.19  148686.80  12232.52  122.252 5.2189 123.984 5.1198 -1.731995      7.310915  
1 1 1 2   -20 11 o 76.688  2.7764 56861.98   4105.08   58255.45   5835.31   55496.66   5776.06   77.574  3.9077 75.707  3.9644 1.866844       5.566545  
1 1 1 2   -20 12 o 73.433  3.8880 52215.68   5494.06   52215.68   5494.06   0.0000     0.0000    73.433  3.8880 ?       ?      0.000000       3.887954  
1 1 1 2   -20 13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -20 14 o 21.084  3.3265 4397.59    1309.64   0.0000     0.0000    4397.59    1309.64   ?       ?      21.084  3.3265 0.000000       3.326489  
1 1 1 2   -20 15 o 58.874  2.4681 33527.75   2799.99   36055.03   3956.72   30992.60   3962.87   61.013  3.3711 56.536  3.6490 4.476654       4.967902  
1 1 1 2   -20 16 o 48.755  2.3443 23005.64   2200.79   26193.71   3108.99   19803.60   3115.79   51.990  3.1107 45.143  3.6038 6.847103       4.760675  
1 1 1 2   -20 17 o 75.141  2.7178 54590.82   3937.45   52999.81   5558.41   56193.31   5578.44   73.983  3.9042 76.191  3.8033 -2.207466      5.450435  
1 1 1 2   -20 18 o 75.624  2.6111 55288.43   3807.70   53522.44   5157.25   57404.74   5645.63   74.363  3.6018 77.009  3.8079 -2.645996      5.241509  
1 1 1 2   -20 19 o 17.646  2.1142 3049.84    706.166   2886.14    896.384   3317.63    1146.49   17.063  2.8185 18.245  3.3782 -1.181877      4.399555  
1 1 1 2   -20 20 f 61.996  2.1142 37156.39   2527.54   38097.75   3579.00   36219.75   3569.99   62.743  2.9621 61.170  3.0315 1.572914       4.238340  
1 1 1 2   -20 21 o 24.965  2.3560 6071.51    1122.44   5785.03    1522.25   6412.85    1661.62   24.249  3.3392 25.538  3.4578 -1.289602      4.806921  
1 1 1 2   -20 22 o 81.375  2.7108 64012.75   4254.18   66131.08   6042.70   61931.03   5990.28   82.670  3.7950 79.991  3.8894 2.678528       5.434105  
1 1 1 2   -20 23 o 82.277  2.8710 65446.72   4554.95   67172.03   6435.55   63714.84   6447.80   83.309  4.0118 81.126  4.1291 2.183159       5.757099  
1 1 1 2   -20 24 f 21.699  2.6787 4615.78    1098.73   5284.58    1592.88   4008.75    1517.54   23.106  3.6940 20.014  4.0652 3.092600       5.492820  
1 1 1 2   -20 25 o 46.219  2.4178 20683.81   2150.62   22400.55   3051.76   18990.12   3031.21   48.051  3.3089 44.202  3.5816 3.848869       4.876108  
1 1 1 2   -20 26 o 40.992  2.3909 16280.60   1884.53   16165.29   2672.25   16394.69   2658.05   40.772  3.4254 41.066  3.3815 -0.2939529     4.813328  
1 1 1 2   -20 27 o 18.101  2.8106 3238.78    950.623   4680.94    1456.13   2167.58    1254.96   21.730  3.5955 14.800  4.1979 6.929922       5.527191  
1 1 1 2   -20 28 o 70.618  2.5632 48216.88   3489.77   48960.25   4700.28   47303.71   5209.46   71.124  3.4321 69.885  3.8751 1.239578       5.176485  
1 1 1 2   -20 29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -19 0  o 62.031  2.5584 37218.22   3058.31   38247.29   4387.74   36245.88   4265.09   62.831  3.6315 61.160  3.6273 1.671413       5.132783  
1 1 1 2   -19 1  o 88.465  2.9835 75655.06   5089.92   76278.99   7275.43   75056.94   7123.44   88.778  4.2559 88.065  4.2006 0.7130051      5.979780  
1 1 1 2   -19 2  o 85.320  2.9101 70373.13   4787.91   76311.31   6846.77   64690.31   6697.94   88.808  4.0024 81.739  4.2577 7.069000       5.843588  
1 1 1 2   -19 3  o 82.530  2.8467 65847.46   4530.33   76569.28   6480.27   55598.13   6335.88   88.968  3.7802 75.756  4.3490 13.21261       5.762295  
1 1 1 2   -19 4  o 80.960  2.8200 63367.46   4402.30   70150.38   6295.40   56876.44   6158.45   85.148  3.8383 76.634  4.1770 8.513863       5.672721  
1 1 1 2   -19 5  o 119.864 3.5884 138857.09  8297.29   130519.50  11810.47  146982.59  11659.26  116.142 5.2794 123.279 4.9071 -7.137001      7.207723  
1 1 1 2   -19 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -19 7  o 149.408 4.2055 215720.70  12122.32  224587.09  17194.72  206959.00  17092.85  152.396 5.8533 146.275 6.0640 6.120819       8.428113  
1 1 1 2   -19 8  o 41.719  2.3545 16859.82   1889.25   17099.91   2699.96   16629.49   2644.51   41.948  3.3610 41.365  3.3388 0.5829811      4.737479  
1 1 1 2   -19 9  o 98.768  3.1609 94292.24   6021.43   97028.02   8553.60   91604.56   8478.08   100.144 4.4338 97.295  4.5245 2.848869       6.334771  
1 1 1 2   -19 10 o 92.221  3.0323 82210.81   5393.19   95775.92   7677.63   68996.91   7577.59   99.512  4.0032 84.402  4.6671 15.11053       6.148747  
1 1 1 2   -19 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -19 12 o 62.967  3.5750 38407.94   4329.38   0.0000     0.0000    38407.94   4329.38   ?       ?      62.967  3.5750 0.000000       3.574970  
1 1 1 2   -19 13 o 107.895 3.3229 112515.90  6915.58   106453.20  9782.06   118573.80  9778.14   104.886 4.8424 110.719 4.5829 -5.833237      6.667213  
1 1 1 2   -19 14 o 69.366  2.4902 46521.89   3330.54   54991.14   5030.39   39911.77   4444.10   75.386  3.4645 64.190  3.5994 11.19536       4.995862  
1 1 1 2   -19 15 o 52.046  2.3812 26210.56   2387.02   29119.48   3373.95   23295.40   3377.56   54.822  3.2007 48.986  3.5953 5.836147       4.813646  
1 1 1 2   -19 16 o 63.855  2.5385 39434.36   3124.13   34337.13   4410.91   44565.34   4425.49   59.507  3.8590 67.851  3.3881 -8.343891      5.135257  
1 1 1 2   -19 17 o 100.373 3.1754 97379.03   6147.42   92854.59   8683.05   101925.90  8704.51   97.954  4.6029 102.646 4.4013 -4.692192      6.368565  
1 1 1 2   -19 18 o 77.211  2.7559 57638.02   4102.81   59130.75   5787.67   56130.17   5816.93   78.159  3.8462 76.139  3.9697 2.020180       5.527342  
1 1 1 2   -19 19 o 49.033  2.3515 23268.97   2220.20   21823.43   3128.40   24735.84   3151.40   47.416  3.4398 50.509  3.2480 -3.093170      4.730935  
1 1 1 2   -19 20 o 80.344  2.8099 62407.73   4353.20   60867.59   6139.89   63964.51   6172.95   79.293  4.0227 81.294  3.9437 -2.001114      5.633353  
1 1 1 2   -19 21 o 32.558  2.2379 10283.96   1398.58   10137.18   1972.09   10432.48   1983.73   32.242  3.2098 32.715  3.1799 -0.4737587     4.518242  
1 1 1 2   -19 22 o 81.154  2.8502 63673.20   4460.10   62956.65   6303.29   64391.67   6311.77   80.644  4.0604 81.562  4.0195 -0.9182434     5.713415  
1 1 1 2   -19 23 o 20.606  2.5320 4161.87    986.438   4433.77    1563.96   3982.24    1271.18   21.082  3.9874 20.029  3.4083 1.052124       5.245561  
1 1 1 2   -19 24 o 51.134  2.1990 25294.70   2166.44   24964.13   2806.98   25781.72   3407.09   50.765  2.8749 51.557  3.4416 -0.7925148     4.484368  
1 1 1 2   -19 25 o 17.467  2.9582 3027.89    962.309   2069.42    1405.54   3873.59    1320.28   14.664  4.5181 19.722  3.5991 -5.057603      5.776409  
1 1 1 2   -19 26 o 35.758  2.0711 12388.10   1424.11   13917.83   2379.32   11534.15   1777.71   37.822  3.2901 34.456  2.6929 3.365929       4.251669  
1 1 1 2   -19 27 o 44.692  2.4164 19342.93   2077.82   21528.64   2942.73   17169.78   2934.25   47.106  3.2548 42.009  3.6531 5.096359       4.892704  
1 1 1 2   -19 28 o 27.255  2.5030 7233.57    1302.76   8666.30    1861.96   5859.58    1823.40   29.777  3.2928 24.312  4.0243 5.464954       5.199760  
1 1 1 2   -19 29 o 41.498  2.4016 16684.59   1916.50   16086.03   2706.71   17286.37   2713.98   40.667  3.4799 42.177  3.3597 -1.510437      4.837046  
1 1 1 2   -18 0  o 64.824  2.5872 40640.40   3232.33   43754.68   4654.48   37739.41   4492.26   67.219  3.5986 62.405  3.7447 4.814137       5.193562  
1 1 1 2   -18 1  o 161.240 4.4757 251233.30  13923.40  259511.91  19786.47  243113.30  19596.24  163.818 6.2658 158.544 6.4134 5.274017       8.966206  
1 1 1 2   -18 2  o 56.904  2.4549 31324.89   2691.44   30692.89   3872.41   31915.48   3743.41   56.265  3.5824 57.391  3.3926 -1.125645      4.933908  
1 1 1 2   -18 3  o 109.343 3.3638 115556.60  7094.74   117743.80  10116.56  113439.80  9952.40   110.323 4.7595 108.283 4.7709 2.039459       6.739035  
1 1 1 2   -18 4  o 96.172  3.1167 89403.38   5780.92   82884.13   8246.25   95703.45   8106.44   92.532  4.6293 99.465  4.2298 -6.933083      6.270707  
1 1 1 2   -18 5  o 147.631 4.1838 210621.70  11916.35  195754.80  16925.03  225235.70  16780.43  142.248 6.1757 152.622 5.7032 -10.37308      8.406348  
1 1 1 2   -18 6  o 65.654  3.6671 41752.27   4631.10   0.0000     0.0000    41752.27   4631.10   ?       ?      65.654  3.6671 0.000000       3.667078  
1 1 1 2   -18 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -18 8  o 177.193 4.8239 303400.59  16491.96  315480.09  23362.63  291402.31  23283.87  180.629 6.7090 173.579 6.9600 7.049469       9.667100  
1 1 1 2   -18 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -18 10 o 73.682  3.8379 52565.77   5442.36   0.0000     0.0000    52565.77   5442.36   ?       ?      73.682  3.8379 0.000000       3.837900  
1 1 1 2   -18 11 o 84.072  2.8660 68329.64   4646.39   71668.52   6582.77   65014.59   6559.26   86.060  3.9715 81.950  4.1581 4.110542       5.750007  
1 1 1 2   -18 12 o 148.225 4.1741 212317.70  11936.50  201633.41  16887.35  222985.41  16874.20  144.377 6.0702 151.854 5.7644 -7.476852      8.371155  
1 1 1 2   -18 13 o 88.092  2.9409 75017.11   4996.19   78830.55   7068.00   71208.68   7063.35   90.263  4.0651 85.768  4.2779 4.494164       5.901310  
1 1 1 2   -18 14 o 46.618  2.3221 21037.24   2083.97   17711.28   2944.90   24373.47   2949.45   42.676  3.6070 50.148  3.0601 -7.472225      4.730154  
1 1 1 2   -18 15 o 220.738 6.9409 470958.50  29551.71  480712.09  41794.47  461207.00  41790.39  222.910 9.7321 218.323 9.9378 4.587219       13.90947  
1 1 1 2   -18 16 o 15.119  2.6502 2272.32    745.645   2541.63    1057.21   2005.74    1051.82   15.912  3.5325 14.168  3.7760 1.744267       5.170781  
1 1 1 2   -18 17 o 64.189  2.5431 39847.38   3146.20   43317.72   4452.61   36387.02   4446.19   66.889  3.4587 61.270  3.7759 5.618420       5.120546  
1 1 1 2   -18 18 o 85.178  2.8948 70139.02   4754.93   74262.72   6710.88   65981.70   6738.17   87.607  3.9769 82.554  4.2406 5.052650       5.813665  
1 1 1 2   -18 19 o 64.927  2.3754 40759.11   2973.42   44332.41   4556.34   38108.52   3924.22   67.668  3.4985 62.738  3.2500 4.929867       4.775116  
1 1 1 2   -18 20 o 50.458  2.3725 24638.47   2305.38   26068.11   3246.63   23184.50   3274.14   51.856  3.2584 48.876  3.4918 2.980267       4.775933  
1 1 1 2   -18 21 o 7.8225  2.8041 496.253    537.828   415.137    735.682   589.375    788.243   8.3043  3.2172 9.0308  3.3692 -0.7264967     4.658474  
1 1 1 2   -18 22 o 59.299  2.2770 34004.71   2602.74   38718.43   3444.74   27733.63   3973.25   63.260  2.8268 53.452  3.8753 9.807369       4.796796  
1 1 1 2   -18 23 o 19.926  2.7927 3908.74    1045.20   4210.46    1531.05   3645.40    1430.35   20.529  4.0057 19.072  4.0108 1.456947       5.668499  
1 1 1 2   -18 24 o 60.473  2.3217 35364.45   2706.42   35687.63   4205.27   35135.95   3536.05   60.687  3.6044 60.245  3.0492 0.4418907      4.721129  
1 1 1 2   -18 25 o 64.107  2.4292 39740.58   3002.02   37501.97   3984.83   42678.62   4565.08   62.231  3.3278 66.386  3.5739 -4.155006      4.883350  
1 1 1 2   -18 26 o 51.250  2.4517 25420.33   2419.51   25169.78   3424.84   25669.96   3418.58   50.935  3.5031 51.444  3.4611 -0.5088196     4.924525  
1 1 1 2   -18 27 o 23.048  2.4541 5187.61    1075.57   6792.65    1467.88   3326.82    1580.51   26.360  2.9331 18.204  4.5173 8.156326       5.385986  
1 1 1 2   -18 28 o 59.936  2.5531 34750.69   2948.39   36201.63   4158.01   33283.40   4181.39   61.128  3.5373 58.593  3.7144 2.535084       5.129283  
1 1 1 2   -18 29 o 47.550  1.9278 21868.46   1766.61   22784.70   2532.25   20999.66   2465.81   48.500  2.7144 46.553  2.7550 1.947170       3.867577  
1 1 1 2   -18 30 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -17 0  o 28.360  3.2396 7867.79    1742.54   7867.79    1742.54   0.0000     0.0000    28.360  3.2396 ?       ?      0.000000       3.239611  
1 1 1 2   -17 1  o 27.058  2.1701 7115.03    1124.49   6777.64    1629.55   7421.75    1553.71   26.290  3.2808 27.565  2.9652 -1.275002      4.422255  
1 1 1 2   -17 2  o 149.636 4.1965 216377.59  12115.00  236833.30  17226.27  196358.09  17041.62  156.507 5.7090 142.466 6.2089 14.04021       8.434590  
1 1 1 2   -17 3  o 129.172 3.7656 161252.50  9383.53   168604.59  13355.54  154085.09  13186.70  132.036 5.2481 126.206 5.4230 5.829948       7.546668  
1 1 1 2   -17 4  o 88.046  2.9495 74938.48   5008.09   76054.20   7151.72   73864.95   7015.28   88.650  4.1892 87.363  4.1701 1.287209       5.910947  
1 1 1 2   -17 5  o 135.393 3.8907 177155.00  10162.50  189471.91  14438.60  165063.00  14306.22  139.977 5.3511 130.621 5.6849 9.355286       7.807171  
1 1 1 2   -17 6  o 97.456  3.1121 91802.79   5849.74   106176.20  8333.87   77843.31   8213.00   104.780 4.1266 89.660  4.7603 15.11952       6.299909  
1 1 1 2   -17 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -17 8  o 74.805  3.8410 54175.82   5530.37   0.0000     0.0000    54175.82   5530.37   ?       ?      74.805  3.8410 0.000000       3.841050  
1 1 1 2   -17 9  o 87.839  2.9410 74586.27   4981.99   86694.21   7102.46   62858.44   6990.09   94.673  3.8929 80.557  4.5112 14.11671       5.958666  
1 1 1 2   -17 10 o 114.830 3.5448 127445.90  7851.52   121351.20  11437.40  132877.91  10797.64  111.979 5.3039 117.210 4.7802 -5.231575      7.140169  
1 1 1 2   -17 11 o 47.859  2.3194 22169.08   2137.39   18835.71   3032.56   25459.53   3012.98   44.019  3.5986 51.257  3.0577 -7.237637      4.722246  
1 1 1 2   -17 12 o 37.809  1.7886 13834.66   1302.30   14268.41   2309.42   13632.42   1576.94   38.311  3.1492 37.510  2.1864 0.8009186      3.833717  
1 1 1 2   -17 13 o 97.693  3.1192 92250.15   5877.28   82689.03   8312.67   101806.90  8310.78   92.421  4.6725 102.595 4.2035 -10.17380      6.285043  
1 1 1 2   -17 14 o 121.208 3.5930 141986.00  8401.25   145114.91  11878.35  138854.09  11883.97  122.487 5.0323 119.806 5.1483 2.680901       7.199239  
1 1 1 2   -17 15 o 34.176  1.8165 11310.37   1194.62   12802.24   2065.38   10560.35   1464.44   36.290  2.9730 32.989  2.3133 3.300915       3.766982  
1 1 1 2   -17 16 o 137.777 4.1019 183458.09  10902.11  163475.50  16237.44  199860.50  14711.12  129.953 6.4905 143.770 5.3076 -13.81711      8.384324  
1 1 1 2   -17 17 o 45.506  1.9220 20031.46   1685.27   18224.89   2829.10   21025.10   2098.15   43.310  3.4099 46.604  2.3387 -3.293728      4.134851  
1 1 1 2   -17 18 o 135.860 3.9046 178378.91  10234.09  164335.41  14453.66  192498.41  14492.78  130.329 5.7568 141.093 5.3284 -10.76315      7.844264  
1 1 1 2   -17 19 o 24.403  1.8936 5784.70    885.404   5509.25    1086.01   6330.73    1529.04   23.765  2.3990 25.406  3.1862 -1.640959      3.988423  
1 1 1 2   -17 20 o 32.318  1.7847 10115.83   1109.57   10314.63   1344.54   9691.43    1964.58   32.613  2.1467 31.511  3.2761 1.101994       3.916810  
1 1 1 2   -17 21 o 45.343  2.3208 19904.94   2025.52   19818.21   2849.56   19993.50   2879.71   45.184  3.2881 45.383  3.3084 -0.1989555     4.664463  
1 1 1 2   -17 22 f 59.281  2.4862 33993.66   2839.96   35700.15   3999.14   32257.54   4033.70   60.708  3.4250 57.684  3.6395 3.024197       4.997625  
1 1 1 2   -17 23 o 52.352  1.9858 26502.36   2004.04   25751.20   2880.69   27206.87   2789.78   51.560  2.9048 53.011  2.7343 -1.450829      3.989276  
1 1 1 2   -17 24 o 21.712  2.6782 4620.99    1099.19   3802.07    1601.69   5350.02    1511.23   19.459  4.3694 23.284  3.4663 -3.825502      5.577349  
1 1 1 2   -17 25 o 44.579  2.4101 19245.78   2067.17   18302.81   2937.09   20171.41   2909.94   43.393  3.5354 45.584  3.3285 -2.190845      4.855716  
1 1 1 2   -17 26 o 21.967  2.6846 4729.04    1115.24   5613.01    1615.14   3923.53    1541.79   23.840  3.6219 19.786  4.1668 4.053932       5.520967  
1 1 1 2   -17 27 o 44.380  2.1014 19061.38   1795.96   21316.42   2958.32   17745.16   2260.12   46.870  3.2892 42.780  2.7502 4.089142       4.287472  
1 1 1 2   -17 28 o 82.995  2.8239 66589.41   4519.50   69403.67   6548.45   64029.63   6245.38   84.684  4.0155 81.333  3.9883 3.351013       5.659594  
1 1 1 2   -17 29 o 33.979  2.0967 11190.78   1369.18   12364.38   1754.97   9365.38    2188.71   35.692  2.5631 30.918  3.7417 4.774149       4.535397  
1 1 1 2   -17 30 o 29.021  2.4624 8191.17    1367.08   8086.13    1937.20   8295.38    1929.50   28.717  3.5699 29.100  3.5038 -0.3827877     5.002048  
1 1 1 2   -16 0  o 79.760  2.8204 61505.69   4337.60   58694.20   6226.32   64156.89   6046.22   77.854  4.1562 81.421  3.8562 -3.566994      5.669578  
1 1 1 2   -16 1  o 65.656  2.5736 41688.05   3256.85   42470.48   4681.42   40954.15   4533.90   66.218  3.6752 65.024  3.6248 1.193726       5.162019  
1 1 1 2   -16 2  o 163.730 4.5126 259052.20  14255.24  275919.00  20252.61  242490.59  20068.55  168.926 6.2187 158.334 6.5775 10.59251       9.051795  
1 1 1 2   -16 3  o 139.328 3.9884 187599.30  10720.71  188521.50  15249.31  186698.09  15074.93  139.612 5.6676 138.936 5.6301 0.6763916      7.988707  
1 1 1 2   -16 4  f 133.363 3.8419 171881.20  9884.60   186429.41  14061.40  157669.41  13897.92  138.850 5.2533 127.658 5.6513 11.19208       7.715890  
1 1 1 2   -16 5  o 175.820 6.8110 298941.00  23082.73  298941.00  23082.73  0.0000     0.0000    175.820 6.8110 ?       ?      0.000000       6.811025  
1 1 1 2   -16 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -16 7  o 95.017  4.3170 87356.82   7900.96   0.0000     0.0000    87356.82   7900.96   ?       ?      95.017  4.3170 0.000000       4.317036  
1 1 1 2   -16 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -16 9  o 130.489 3.7807 164554.70  9517.33   169768.50  13493.74  159393.41  13425.60  132.490 5.2843 128.365 5.4280 4.124908       7.575437  
1 1 1 2   -16 10 f 121.746 3.6006 143248.70  8456.27   136809.50  11984.66  149632.91  11933.46  118.915 5.2314 124.384 4.9779 -5.468987      7.221341  
1 1 1 2   -16 11 o 112.039 3.4664 121327.10  7491.21   107005.90  10874.98  134259.00  10334.04  105.133 5.3741 117.828 4.5500 -12.69540      7.041526  
1 1 1 2   -16 12 o 76.172  2.7208 56097.16   3995.98   59515.58   5662.84   52706.80   5639.56   78.419  3.7501 73.774  3.9730 4.644447       5.463332  
1 1 1 2   -16 13 o 54.157  2.1186 28364.38   2211.54   27022.82   2822.74   30496.80   3558.80   52.828  2.7765 56.102  3.2993 -3.273628      4.312113  
1 1 1 2   -16 14 o 73.201  2.6779 51810.27   3779.25   46679.02   5344.32   56942.83   5345.00   69.413  4.0038 76.707  3.6183 -7.294540      5.396522  
1 1 1 2   -16 15 o 91.400  2.9768 80752.28   5247.50   80780.16   7478.69   80725.26   7364.80   91.366  4.2502 91.338  4.1864 0.2816772E-01  5.965696  
1 1 1 2   -16 16 o 90.769  2.9930 79643.30   5239.36   81050.50   7401.22   78229.74   7417.95   91.521  4.1987 89.907  4.2846 1.614151       5.998892  
1 1 1 2   -16 17 o 105.846 3.2833 108284.00  6703.31   104240.70  9465.45   112352.20  9494.44   103.793 4.7347 107.771 4.5722 -3.977745      6.581965  
1 1 1 2   -16 18 o 55.761  2.4353 30081.26   2616.21   28861.37   3688.01   31317.00   3711.88   54.558  3.5191 56.848  3.3965 -2.290344      4.890817  
1 1 1 2   -16 19 o 34.291  2.2570 11403.24   1486.34   11747.71   2094.40   11053.71   2109.69   34.737  3.1565 33.674  3.2858 1.062763       4.556320  
1 1 1 2   -16 20 o 66.917  2.5927 43303.98   3344.27   40259.32   4711.38   46395.93   4747.84   64.458  3.8017 69.225  3.5634 -4.767021      5.210604  
1 1 1 2   -16 21 o 65.192  2.2023 41085.47   2768.72   40772.85   3914.66   41398.38   3916.47   64.905  3.1323 65.404  3.1096 -0.4982300     4.413764  
1 1 1 2   -16 22 o 104.964 3.2734 106488.90  6627.27   104184.10  9343.82   108822.10  9401.19   103.767 4.6747 106.060 4.6008 -2.292412      6.558981  
1 1 1 2   -16 23 o 60.495  2.5435 35400.27   2964.94   41443.55   4222.60   29523.21   4164.13   65.427  3.3531 55.154  3.9353 10.27301       5.170075  
1 1 1 2   -16 24 o 90.975  3.0050 80005.04   5272.35   70047.84   7394.24   90303.33   7519.81   85.052  4.5179 96.621  4.0389 -11.56908      6.060062  
1 1 1 2   -16 25 o 71.551  2.7062 49505.85   3732.71   51744.29   5271.42   47254.75   5286.32   73.107  3.7462 69.845  3.9350 3.262596       5.433072  
1 1 1 2   -16 26 o 69.001  2.3694 46028.34   3152.66   43948.41   4484.29   48061.16   4433.22   67.375  3.4579 70.474  3.2662 -3.099129      4.756611  
1 1 1 2   -16 27 o 80.268  2.7583 62286.61   4269.41   65481.23   6229.70   59457.29   5862.72   82.255  3.9331 78.374  3.8856 3.881500       5.528745  
1 1 1 2   -16 28 o 53.313  2.4810 27504.97   2547.40   28849.40   3591.08   26143.21   3614.15   54.552  3.4259 51.906  3.6283 2.645954       4.990129  
1 1 1 2   -16 29 o 28.924  2.1756 8123.66    1206.30   9354.11    1565.65   6326.17    1892.34   31.012  2.6392 25.286  4.0088 5.726501       4.799531  
1 1 1 2   -16 30 o 21.264  2.7044 4436.46    1085.48   4411.02    1546.48   4461.17    1523.96   21.031  3.9528 21.163  3.8713 -0.1328201     5.532782  
1 1 1 2   -15 0  o 31.177  2.1692 9431.13    1297.91   10325.85   1874.85   8607.73    1798.57   32.562  3.0157 29.686  3.1870 2.875488       4.387672  
1 1 1 2   -15 1  o 165.195 4.5843 263710.19  14611.02  243444.70  20765.30  283581.59  20562.41  158.636 6.7938 171.258 6.2275 -12.62230      9.216175  
1 1 1 2   -15 2  o 265.467 6.8784 680943.62  35234.10  705268.31  49936.16  656827.38  49721.62  270.087 9.5890 260.623 9.8967 9.463989       13.78019  
1 1 1 2   -15 3  o 168.710 6.5976 275260.81  21454.58  275260.81  21454.58  0.0000     0.0000    168.710 6.5976 ?       ?      0.000000       6.597629  
1 1 1 2   -15 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -15 5  o 84.000  4.0102 68288.23   6486.67   0.0000     0.0000    68288.23   6486.67   ?       ?      84.000  4.0102 0.000000       4.010234  
1 1 1 2   -15 6  o 56.772  2.4042 31177.47   2629.93   31821.68   3759.90   30560.37   3679.97   57.305  3.4129 56.154  3.4095 1.151073       4.824145  
1 1 1 2   -15 7  o 209.849 5.5418 425515.69  22439.12  488930.19  31789.31  362543.00  31678.40  224.902 7.3289 193.581 8.4943 31.32111       11.21903  
1 1 1 2   -15 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -15 9  o 89.371  4.2024 77295.30   7232.81   77295.30   7232.81   0.0000     0.0000    89.371  4.2024 ?       ?      0.000000       4.202408  
1 1 1 2   -15 10 o 95.272  3.0635 87736.64   5629.27   86743.30   7987.31   88716.98   7934.92   94.679  4.3802 95.756  4.3019 -1.076889      6.139411  
1 1 1 2   -15 11 o 83.061  2.8382 66695.79   4546.05   64101.73   6447.23   69260.84   6411.09   81.373  4.1160 84.601  3.9348 -3.227890      5.694196  
1 1 1 2   -15 12 o 84.483  2.8654 68997.98   4668.31   65968.15   6615.85   72002.56   6588.21   82.550  4.1634 86.261  3.9654 -3.711510      5.749600  
1 1 1 2   -15 13 o 74.750  2.5650 54018.02   3697.28   52842.33   5498.93   54988.04   4994.82   73.875  3.8678 75.385  3.4400 -1.509727      5.176239  
1 1 1 2   -15 14 o 61.160  2.4842 36178.20   2927.98   31269.77   4132.82   41124.71   4148.81   56.780  3.7907 65.177  3.3069 -8.396652      5.030384  
1 1 1 2   -15 15 o 153.605 4.2907 228008.59  12715.54  236279.00  17980.61  219734.80  17984.36  156.314 5.9673 150.724 6.1917 5.589142       8.599136  
1 1 1 2   -15 16 o 85.241  2.8910 70241.78   4752.20   73178.90   6714.79   67294.43   6726.48   86.963  4.0090 83.376  4.1909 3.586380       5.799687  
1 1 1 2   -15 17 o 205.304 5.4698 407287.69  21667.46  396404.59  30626.69  418193.19  30658.16  202.462 7.8478 207.967 7.6465 -5.505417      10.95706  
1 1 1 2   -15 18 o 50.698  2.3774 24873.51   2321.19   24046.17   3272.66   25711.04   3292.76   49.785  3.4247 51.494  3.3290 -1.708797      4.776068  
1 1 1 2   -15 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -15 20 o 32.693  2.2572 10369.95   1416.38   10269.34   1993.36   10472.54   2012.90   32.452  3.2232 32.775  3.2218 -0.3227654     4.557313  
1 1 1 2   -15 21 o 49.927  2.3708 24123.53   2279.32   22986.99   3207.40   25283.10   3239.74   48.670  3.4345 51.063  3.3030 -2.393127      4.765011  
1 1 1 2   -15 22 o 57.831  2.1944 32340.76   2446.30   33438.87   3144.58   30657.45   3893.32   58.782  2.7779 56.231  3.6042 2.550343       4.550488  
1 1 1 2   -15 23 f 67.608  2.6094 44202.66   3400.57   43373.44   4785.46   45048.49   4833.17   66.918  3.7176 68.204  3.6831 -1.285713      5.233104  
1 1 1 2   -15 24 o 104.615 3.3828 105788.50  6825.48   110850.30  9669.50   100761.80  9635.95   107.041 4.6890 102.035 4.9045 5.007004       6.785291  
1 1 1 2   -15 25 o 83.990  2.8497 68195.88   4615.56   75759.46   6679.55   61284.27   6385.18   88.490  3.9183 79.557  4.1705 8.932732       5.722425  
1 1 1 2   -15 26 o 139.880 4.4491 189125.00  12003.42  192025.91  16982.08  186228.59  16968.71  140.881 6.2574 138.730 6.3504 2.151367       8.915335  
1 1 1 2   -15 27 o 85.917  2.9458 71362.90   4880.65   74872.36   6879.06   67805.66   6925.73   87.963  4.0604 83.688  4.2997 4.275200       5.913903  
1 1 1 2   -15 28 o 35.866  2.3901 12476.08   1646.06   11677.57   2325.06   13278.48   2330.72   34.596  3.5294 36.936  3.3023 -2.339436      4.833373  
1 1 1 2   -15 29 o 32.474  2.0936 10225.29   1305.98   11390.84   1668.65   8382.55    2098.13   34.252  2.5407 29.217  3.8091 5.035038       4.578681  
1 1 1 2   -15 30 o 32.819  2.4135 10456.37   1518.96   10068.96   2141.26   10848.80   2155.08   32.100  3.5113 33.347  3.3937 -1.246407      4.883230  
1 1 1 2   -14 0  f 44.640  2.2905 19292.51   1967.99   14823.60   2848.34   23374.60   2722.27   38.993  3.8319 49.116  2.8826 -10.12297      4.795086  
1 1 1 2   -14 1  f 179.866 4.8531 312618.00  16842.32  343085.69  23936.60  282743.50  23702.41  188.380 6.5897 170.967 7.1949 17.41347       9.756551  
1 1 1 2   -14 2  o 219.566 8.2523 466169.69  34929.71  466169.69  34929.71  0.0000     0.0000    219.566 8.2523 ?       ?      0.000000       8.252267  
1 1 1 2   -14 3  o 117.321 4.9358 133142.80  11158.15  0.0000     0.0000    133142.80  11158.15  ?       ?      117.321 4.9358 0.000000       4.935817  
1 1 1 2   -14 4  o 119.037 3.5408 136944.80  8130.79   138705.30  11573.34  135229.09  11425.42  119.747 5.0156 118.235 5.0152 1.512718       7.092844  
1 1 1 2   -14 5  o 54.906  2.3779 29164.16   2515.47   29263.69   3599.18   29069.13   3517.06   54.945  3.4087 54.766  3.3413 0.1795120      4.773184  
1 1 1 2   -14 6  o 78.662  2.7530 59821.61   4175.65   61966.70   5950.96   57741.18   5860.60   80.015  3.8625 77.229  3.9425 2.786934       5.519269  
1 1 1 2   -14 7  o 143.868 4.0739 200021.50  11307.37  192547.59  16037.09  207410.20  15945.38  141.088 5.8988 146.451 5.6484 -5.363052      8.167058  
1 1 1 2   -14 8  o 123.059 3.6188 146351.80  8590.74   152650.59  12189.30  140135.30  12109.38  125.632 5.0342 120.355 5.2223 5.276833       7.253643  
1 1 1 2   -14 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -14 10 o 135.210 4.0220 176686.30  10490.54  148869.91  15625.71  199512.30  14154.82  123.993 6.5487 143.652 5.1104 -19.65811      8.306726  
1 1 1 2   -14 11 f 183.812 4.9696 326487.50  17624.82  315126.09  24948.62  337806.41  24901.96  180.509 7.1710 186.912 6.9106 -6.402664      9.958912  
1 1 1 2   -14 12 f 214.244 5.6725 443529.81  23449.23  448801.19  33181.22  438270.59  33143.24  215.441 7.9889 212.892 8.0760 2.549332       11.35974  
1 1 1 2   -14 13 o 198.050 5.6532 379056.09  21599.94  398087.31  28370.80  352813.09  33315.34  202.914 7.2515 190.934 9.0609 11.97974       11.60536  
1 1 1 2   -14 14 o 65.988  2.5593 42109.58   3255.29   42164.10   4610.65   42055.38   4596.75   65.980  3.6324 65.895  3.6261 0.8502960E-01  5.132579  
1 1 1 2   -14 15 o 110.497 3.3705 118005.80  7184.01   107100.60  10160.34  128908.40  10159.12  105.197 5.0157 115.452 4.5654 -10.25509      6.782333  
1 1 1 2   -14 16 o 75.831  2.6140 55592.25   3822.32   59769.14   5658.65   52087.10   5183.69   78.586  3.7392 73.354  3.6709 5.232719       5.239964  
1 1 1 2   -14 17 o 114.355 3.4536 126387.40  7618.19   120620.80  10761.50  132180.41  10786.06  111.654 5.0035 116.901 4.7878 -5.247047      6.925137  
1 1 1 2   -14 18 o 75.288  2.7234 54805.15   3953.26   51539.11   5575.78   58106.51   5605.84   72.950  3.9728 77.482  3.7576 -4.532242      5.468276  
1 1 1 2   -14 19 o 153.377 4.2898 227331.91  12694.04  218540.91  17926.67  236172.91  17977.61  150.314 6.1887 156.278 5.9676 -5.964584      8.597264  
1 1 1 2   -14 20 o 103.563 3.2727 103667.70  6537.30   90217.84   9338.97   116590.30  9154.07   96.529  5.0270 109.798 4.3255 -13.26894      6.631831  
1 1 1 2   -14 21 o 33.829  2.2605 11099.80   1468.35   10482.62   2064.91   11731.11   2088.41   32.782  3.3068 34.713  3.1495 -1.930672      4.566652  
1 1 1 2   -14 22 o 69.705  2.4428 46974.55   3283.27   42805.94   4953.08   50241.95   4385.11   66.468  3.8754 72.064  3.1586 -5.595306      4.999543  
1 1 1 2   -14 23 o 45.588  1.9271 20103.94   1692.84   18912.91   2844.48   20757.13   2106.50   44.129  3.3631 46.304  2.3635 -2.175259      4.110498  
1 1 1 2   -14 24 o 66.655  2.4560 42958.66   3156.09   49328.29   4848.43   38274.92   4157.58   71.387  3.5278 62.865  3.4376 8.521900       4.925685  
1 1 1 2   -14 25 o 79.279  2.8310 60766.75   4327.43   66516.16   6103.43   54954.79   6136.54   82.909  3.8222 75.321  4.2357 7.587982       5.705315  
1 1 1 2   -14 26 o 52.725  2.2024 26890.27   2237.65   28640.73   2896.17   24297.72   3524.61   54.392  2.7662 50.028  3.6737 4.363304       4.598734  
1 1 1 2   -14 27 o 68.726  2.6664 45676.56   3532.26   45962.50   4974.81   45385.84   5016.18   68.890  3.7535 68.452  3.8095 0.4379120      5.347992  
1 1 1 2   -14 28 o 58.440  2.5383 33039.71   2857.84   36142.29   4021.90   29875.59   4061.59   61.084  3.4231 55.493  3.8131 5.591301       5.124168  
1 1 1 2   -14 29 o 13.996  3.3187 1968.09    883.320   1873.74    1297.27   2049.65    1206.11   13.984  4.3460 14.407  4.1249 -0.4225912     5.991899  
1 1 1 2   -14 30 o 116.902 3.5423 132082.80  7987.90   134161.59  11245.00  129965.30  11348.90  117.769 4.9553 115.904 5.0826 1.865265       7.098435  
1 1 1 2   -14 31 o 14.339  3.2447 2064.85    877.456   2217.33    1254.23   1918.68    1228.01   14.948  4.1816 14.034  4.2028 0.9140720      5.928686  
1 1 1 2   -13 0  o 306.127 11.172 906108.19  65939.42  906108.19  65939.42  0.0000     0.0000    306.127 11.172 ?       ?      0.000000       11.17232  
1 1 1 2   -13 1  o 98.618  4.3957 94096.05   8350.56   0.0000     0.0000    94096.05   8350.56   ?       ?      98.618  4.3957 0.000000       4.395659  
1 1 1 2   -13 2  o 159.817 4.3896 246817.09  13535.14  284240.81  19250.95  210232.00  19034.05  171.472 5.8218 147.401 6.7041 24.07085       8.879097  
1 1 1 2   -13 3  o 249.661 6.5072 602275.81  31347.46  613603.00  44423.97  591041.81  44240.60  251.917 9.1464 247.231 9.2824 4.685944       13.03150  
1 1 1 2   -13 4  o 60.030  2.4624 34854.70   2848.59   29952.16   4072.20   39552.36   3986.20   55.564  3.8182 63.919  3.2398 -8.355171      5.007480  
1 1 1 2   -13 5  o 124.136 3.6449 148925.59  8728.62   152366.50  12396.24  145541.91  12292.68  125.511 5.1250 122.660 5.2012 2.851067       7.301872  
1 1 1 2   -13 6  o 100.795 3.1774 98198.65   6177.23   87383.20   8775.40   108821.70  8696.98   95.008  4.7983 106.074 4.2541 -11.06581      6.412571  
1 1 1 2   -13 7  o 157.560 4.3764 239899.30  13303.58  231935.30  18852.92  247798.00  18775.52  154.854 6.3174 160.079 6.0844 -5.225433      8.770956  
1 1 1 2   -13 8  o 42.681  3.1913 17688.44   2611.43   17688.44   2611.43   0.0000     0.0000    42.681  3.1913 ?       ?      0.000000       3.191314  
1 1 1 2   -13 9  o 279.112 10.210 753249.88  54940.15  0.0000     0.0000    753249.88  54940.15  ?       ?      279.112 10.210 0.000000       10.20971  
1 1 1 2   -13 10 o 62.880  3.5680 38301.45   4314.99   38301.45   4314.99   0.0000     0.0000    62.880  3.5680 ?       ?      0.000000       3.568014  
1 1 1 2   -13 11 o 269.039 6.9691 699392.12  36178.71  715244.38  51186.82  683567.38  51142.05  271.987 9.7608 265.880 9.9778 6.107117       13.95813  
1 1 1 2   -13 12 o 128.112 3.8495 158624.59  9513.32   135426.09  14068.13  178171.80  12913.63  118.266 6.1810 135.748 4.9341 -17.48206      7.908854  
1 1 1 2   -13 13 o 182.847 5.2418 323097.31  18490.70  345518.69  24399.73  292849.69  28340.00  189.044 6.6939 173.944 8.4619 15.10051       10.78939  
1 1 1 2   -13 14 o 113.960 3.4392 125515.90  7560.40   116248.60  10702.36  134747.41  10681.70  109.605 5.0699 118.037 4.6953 -8.431770      6.910089  
1 1 1 2   -13 15 o 42.788  2.2791 17728.23   1876.43   14891.82   2664.17   20520.38   2643.30   39.109  3.5666 46.002  2.9916 -6.893074      4.655147  
1 1 1 2   -13 16 o 149.525 4.2007 216056.80  12118.21  212761.80  17135.61  219353.41  17139.85  148.318 5.9948 150.605 5.9045 -2.287277      8.414282  
1 1 1 2   -13 17 o 96.825  3.1118 90620.55   5811.23   85447.71   8225.13   95776.25   8211.51   93.960  4.5463 99.501  4.2834 -5.541008      6.246307  
1 1 1 2   -13 18 o 181.384 4.9177 317920.50  17210.37  302299.81  24318.33  333594.91  24360.00  176.793 7.1373 185.746 6.8024 -8.952560      9.859689  
1 1 1 2   -13 19 o 80.927  3.9913 63393.52   6218.65   63393.52   6218.65   0.0000     0.0000    80.927  3.9913 ?       ?      0.000000       3.991292  
1 1 1 2   -13 20 o 97.068  3.1185 91075.14   5838.23   88530.10   8231.43   93651.43   8281.81   95.647  4.4686 98.385  4.3697 -2.737938      6.250036  
1 1 1 2   -13 21 f 32.270  1.8372 10088.14   1140.23   11107.38   1995.49   9594.02    1389.39   33.775  3.0937 31.437  2.3046 2.338045       3.857685  
1 1 1 2   -13 22 o 45.512  2.3292 20053.59   2040.39   19976.74   2866.11   20132.55   2905.39   45.365  3.2939 45.540  3.3265 -0.1751328     4.681383  
1 1 1 2   -13 23 o 129.924 3.7872 163136.00  9492.28   159143.59  13383.63  167177.00  13464.98  128.265 5.4152 131.472 5.3142 -3.207260      7.587166  
1 1 1 2   -13 24 o 73.407  2.7012 52103.57   3822.84   49069.25   5374.48   55210.87   5438.73   71.178  3.9251 75.523  3.7406 -4.345238      5.422003  
1 1 1 2   -13 25 o 85.666  2.9390 70945.13   4855.01   76606.88   6844.13   65210.38   6888.12   88.981  3.9930 82.063  4.3620 6.918266       5.913653  
1 1 1 2   -13 26 o 105.062 3.3343 106690.20  6756.67   97950.12   9674.35   115013.10  9440.67   100.593 4.9956 109.045 4.4926 -8.451950      6.718576  
1 1 1 2   -13 27 o 61.166  2.5646 36189.87   3022.74   36282.77   4255.29   36095.25   4294.59   61.192  3.6170 61.030  3.6606 0.1614838      5.146096  
1 1 1 2   -13 28 o 43.763  2.4096 18549.76   2028.67   21135.93   2856.90   15919.40   2881.19   46.677  3.1885 40.432  3.7320 6.245052       4.908610  
1 1 1 2   -13 29 o 24.721  2.5425 5963.61    1196.57   5729.47    1694.95   6196.23    1689.46   24.070  3.7699 25.078  3.5908 -1.007359      5.206368  
1 1 1 2   -13 30 o 56.472  2.0674 30834.83   2250.84   37308.26   3285.02   25106.28   3090.25   62.098  2.7460 50.893  3.1598 11.20537       4.186263  
1 1 1 2   -13 31 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -12 0  o 125.493 5.1831 152326.50  12534.39  0.0000     0.0000    152326.50  12534.39  ?       ?      125.493 5.1831 0.000000       5.183125  
1 1 1 2   -12 1  o 111.690 3.3882 120566.30  7299.77   129318.20  10414.19  112113.00  10235.01  115.631 4.6732 107.640 4.9368 7.991829       6.797857  
1 1 1 2   -12 2  o 181.553 4.9333 318512.19  17280.78  310125.19  24532.36  326772.31  24346.12  179.072 7.1080 183.831 6.8698 -4.759796      9.885231  
1 1 1 2   -12 3  o 237.367 6.2250 544423.88  28511.05  541109.12  40395.34  547714.38  40246.49  236.558 8.8579 238.003 8.7712 -1.444672      12.46582  
1 1 1 2   -12 4  o 209.418 5.5682 423773.00  22499.41  414620.31  31874.36  432862.31  31763.87  207.063 7.9859 211.583 7.7869 -4.520111      11.15394  
1 1 1 2   -12 5  o 265.321 6.8803 680196.19  35224.39  693923.62  49860.50  666518.88  49769.25  267.901 9.6530 262.544 9.8333 5.357025       13.77947  
1 1 1 2   -12 6  o 226.816 5.9712 497106.00  26132.84  493158.00  36995.38  501037.81  36919.56  225.832 8.4978 227.635 8.4127 -1.802734      11.95769  
1 1 1 2   -12 7  o 373.756 9.5056 1349762.00 68556.23  1351364.00 96984.70  1348161.00 96921.65  373.857 13.455 373.413 13.462 0.4440918      19.03313  
1 1 1 2   -12 8  o 110.568 3.4255 118160.80  7305.58   103912.70  10582.09  131135.59  10098.20  103.601 5.3067 116.449 4.4988 -12.84787      6.957031  
1 1 1 2   -12 9  o 262.859 6.8184 667630.38  34583.32  703765.31  48931.47  631564.12  48884.96  269.805 9.4053 255.553 9.9241 14.25183       13.67286  
1 1 1 2   -12 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -12 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -12 12 o 118.822 3.5365 136452.09  8106.17   134801.80  11480.84  138092.70  11446.95  118.046 5.0477 119.484 4.9716 -1.438011      7.084976  
1 1 1 2   -12 13 o 86.337  2.9005 72058.04   4829.26   68736.90   6844.61   75350.23   6814.70   84.266  4.2194 88.246  4.0092 -3.980141      5.820406  
1 1 1 2   -12 14 o 87.373  2.8719 73794.73   4839.40   71945.31   6968.30   75517.79   6726.01   86.216  4.1978 88.347  3.9522 -2.130898      5.765496  
1 1 1 2   -12 15 o 60.662  2.2796 35582.92   2665.87   40365.88   4176.21   32293.58   3463.29   64.568  3.3607 57.747  3.1171 6.821770       4.583713  
1 1 1 2   -12 16 o 204.253 5.8024 403168.19  22864.55  429755.69  29987.33  366245.69  35338.28  210.836 7.3762 194.525 9.4349 16.31093       11.97603  
1 1 1 2   -12 17 o 40.557  2.2751 15933.00   1774.82   13850.57   2514.37   18000.92   2505.60   37.712  3.4920 43.070  3.0317 -5.357891      4.624483  
1 1 1 2   -12 18 o 57.439  2.2017 31904.38   2437.78   30989.29   3137.72   33297.87   3872.01   56.577  2.8812 58.622  3.4352 -2.044987      4.483504  
1 1 1 2   -12 19 f 52.813  2.4021 26988.24   2443.50   25638.56   3438.98   28364.40   3472.53   51.410  3.4843 54.095  3.3403 -2.684940      4.826796  
1 1 1 2   -12 20 o 130.900 3.8051 165593.91  9608.97   162329.70  13556.42  168889.91  13622.09  129.544 5.4308 132.144 5.3489 -2.599533      7.622615  
1 1 1 2   -12 21 f 35.087  2.2654 11937.07   1526.86   11240.89   2141.29   12657.19   2177.80   33.959  3.3069 36.067  3.1585 -2.108295      4.572943  
1 1 1 2   -12 22 f 64.575  2.5647 40328.59   3192.04   40543.27   4486.60   40108.53   4542.37   64.697  3.6051 64.345  3.6707 0.3525925      5.144982  
1 1 1 2   -12 23 o 153.792 4.3037 228564.50  12769.76  221713.50  18013.50  235485.41  18105.17  151.403 6.1737 156.048 6.0191 -4.645035      8.622272  
1 1 1 2   -12 24 o 26.730  1.7732 6929.80    910.211   7356.14    1098.22   5994.37    1626.72   27.522  2.0816 24.668  3.5139 2.854284       4.084203  
1 1 1 2   -12 25 o 20.669  2.5379 4187.46    991.801   3624.52    1521.57   4603.34    1307.81   19.000  4.2530 21.596  3.2353 -2.595970      5.343718  
1 1 1 2   -12 26 o 140.115 4.2233 189743.09  11414.89  181943.59  15355.53  199376.70  17065.77  137.145 5.8109 143.561 6.1698 -6.416367      8.475451  
1 1 1 2   -12 27 o 48.479  1.9137 22729.63   1788.13   25022.29   2554.52   20527.07   2503.82   50.838  2.6106 46.020  2.8310 4.818737       3.850955  
1 1 1 2   -12 28 o 62.323  2.3274 37557.48   2796.32   34439.19   4305.86   39831.82   3677.30   59.602  3.7600 64.158  2.9760 -4.555202      4.795215  
1 1 1 2   -12 29 o 60.364  2.3103 35236.84   2688.28   38461.57   4222.99   33039.69   3485.81   63.016  3.4836 58.413  3.1012 4.603378       4.664010  
1 1 1 2   -12 30 o 15.746  3.6187 2490.54    1077.30   0.0000     0.0000    2490.54    1077.30   ?       ?      15.746  3.6187 0.000000       3.618698  
1 1 1 2   -12 31 o 41.781  2.3174 16907.89   1862.54   17112.13   2599.89   16692.55   2669.54   41.973  3.2323 41.441  3.3645 0.5313721      4.665582  
1 1 1 2   -11 0  o 170.402 4.6561 280589.50  15307.96  298488.31  21753.77  263032.41  21545.18  175.701 6.4219 164.907 6.7797 10.79427       9.338345  
1 1 1 2   -11 1  o 228.260 6.0277 503455.31  26547.72  482323.69  37637.38  524378.88  37451.62  223.325 8.7437 232.887 8.3406 -9.561798      12.08376  
1 1 1 2   -11 2  o 270.436 7.0307 706679.12  36687.93  674775.38  51968.54  738377.62  51801.01  264.153 10.206 276.357 9.7211 -12.20410      14.09504  
1 1 1 2   -11 3  o 129.097 3.7625 161065.70  9370.43   154102.59  13305.02  167918.50  13199.19  126.211 5.4717 131.769 5.1971 -5.557503      7.546447  
1 1 1 2   -11 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -11 5  o 147.759 4.1562 210985.09  11848.06  215681.41  16789.08  206325.91  16722.51  149.340 5.8325 146.055 5.9410 3.284256       8.325515  
1 1 1 2   -11 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -11 7  o 237.649 6.2218 545717.38  28530.48  564351.88  40370.44  527123.88  40325.98  241.599 8.6665 233.473 8.9604 8.126312       12.46578  
1 1 1 2   -11 8  o 194.587 7.3929 366145.31  27731.13  366145.31  27731.13  0.0000     0.0000    194.587 7.3929 ?       ?      0.000000       7.392899  
1 1 1 2   -11 9  o 285.405 7.3647 787064.69  40558.43  786927.12  57373.14  787202.12  57343.42  285.284 10.431 285.334 10.424 -0.5017090E-01 14.74678  
1 1 1 2   -11 10 o 220.040 8.2257 468178.59  34892.97  0.0000     0.0000    468178.59  34892.97  ?       ?      220.040 8.2257 0.000000       8.225660  
1 1 1 2   -11 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -11 12 o 283.921 7.3293 778901.50  40153.59  777744.00  56800.97  780057.81  56770.55  283.614 10.388 284.037 10.367 -0.4229126     14.67594  
1 1 1 2   -11 13 o 113.291 3.4911 124051.80  7628.98   104094.90  11093.44  141959.00  10508.32  103.679 5.5608 121.166 4.4986 -17.48743      7.152604  
1 1 1 2   -11 14 o 78.326  3.9063 59387.33   5890.13   0.0000     0.0000    59387.33   5890.13   ?       ?      78.326  3.9063 0.000000       3.906253  
1 1 1 2   -11 15 o 102.133 3.2429 100825.20  6388.17   107617.00  9145.20   94353.29   8927.21   105.474 4.5000 98.739  4.6951 6.735161       6.503407  
1 1 1 2   -11 16 o 94.377  3.0560 86096.09   5562.47   82740.61   7866.35   89451.88   7866.70   92.462  4.4181 96.155  4.2468 -3.692757      6.128235  
1 1 1 2   -11 17 f 83.451  2.8588 67324.47   4600.48   65153.95   6500.10   69502.98   6512.06   82.040  4.1158 84.746  3.9901 -2.706535      5.732460  
1 1 1 2   -11 18 o 159.493 4.6575 245839.50  14330.31  225229.00  21676.00  261842.09  19099.82  152.547 7.3796 164.562 6.0201 -12.01460      9.523680  
1 1 1 2   -11 19 o 44.171  2.3134 18891.75   1966.55   18115.00   2765.79   19685.96   2796.71   43.184  3.3424 45.036  3.2372 -1.852005      4.653055  
1 1 1 2   -11 20 o 33.116  2.2648 10638.99   1439.72   10572.90   2020.85   10707.11   2051.66   32.933  3.2184 33.141  3.2473 -0.2075424     4.571974  
1 1 1 2   -11 21 o 21.765  2.3682 4628.35    979.401   4025.19    1372.87   5253.45    1397.63   20.103  3.6714 23.103  3.2199 -2.999327      4.883319  
1 1 1 2   -11 22 o 33.929  2.2618 11165.55   1473.57   13119.02   2065.66   9141.33    2102.73   36.743  2.9355 30.553  3.6349 6.189486       4.672202  
1 1 1 2   -11 23 o 64.348  2.5684 40046.23   3185.35   45432.06   4471.52   34497.18   4538.78   68.509  3.3902 59.640  3.9632 8.869755       5.215399  
1 1 1 2   -11 24 o 58.468  2.1997 33056.23   2479.34   34643.27   3182.16   30604.48   3955.20   59.834  2.7613 56.179  3.6656 3.655437       4.589296  
1 1 1 2   -11 25 o 57.691  2.1898 32184.62   2435.30   32001.13   3847.17   32307.31   3145.79   57.463  3.4831 57.774  2.8281 -0.3110466     4.486668  
1 1 1 2   -11 26 o 112.799 3.5222 122978.50  7663.37   124139.20  10565.45  121690.00  11132.01  113.281 4.8406 112.142 5.1539 1.139069       7.070683  
1 1 1 2   -11 27 o 76.486  2.7848 56563.74   4106.51   57702.55   5771.31   55395.93   5844.34   77.206  3.8832 75.636  4.0155 1.569756       5.586009  
1 1 1 2   -11 28 o 92.881  4.2962 83480.22   7685.35   83480.22   7685.35   0.0000     0.0000    92.881  4.2962 ?       ?      0.000000       4.296194  
1 1 1 2   -11 29 o 34.210  3.2890 11405.12   2146.21   0.0000     0.0000    11405.12   2146.21   ?       ?      34.210  3.2890 0.000000       3.289031  
1 1 1 2   -11 30 o 59.485  2.5081 34228.87   2874.77   32702.05   4019.86   35827.11   4112.81   58.084  3.6014 60.811  3.5171 -2.727100      5.033875  
1 1 1 2   -11 31 o 23.783  2.3085 5513.17    1046.95   6034.97    1462.94   4965.36    1498.95   24.804  3.1231 22.397  3.5865 2.407494       4.755714  
1 1 1 2   -10 0  o 145.426 4.1303 204377.09  11587.97  195199.80  16473.88  213365.20  16303.17  142.053 6.0187 148.540 5.6938 -6.486877      8.285176  
1 1 1 2   -10 1  o 37.016  2.1788 13276.26   1550.62   14392.07   2227.33   12226.86   2160.03   38.488  3.0208 35.441  3.1900 3.047310       4.393324  
1 1 1 2   -10 2  o 140.925 4.0095 191924.00  10900.96  201580.41  15479.76  182424.30  15353.57  144.378 5.5622 137.326 5.8024 7.051987       8.037748  
1 1 1 2   -10 3  o 181.292 4.9097 317596.81  17173.71  330424.50  24332.31  304863.59  24242.53  184.859 6.8275 177.545 7.0846 7.314270       9.838984  
1 1 1 2   -10 4  o 187.495 5.0531 339699.50  18280.21  347398.59  25888.88  332043.91  25815.51  189.544 7.0850 185.297 7.2280 4.247665       10.12129  
1 1 1 2   -10 5  o 264.924 6.8794 678162.19  35167.05  658912.62  49762.38  697367.50  49705.11  261.037 9.8891 268.568 9.5988 -7.530365      13.78152  
1 1 1 2   -10 6  o 93.642  3.0316 84760.30   5475.16   83396.70   7759.90   86112.12   7726.32   92.833  4.3404 94.339  4.2518 -1.506516      6.075898  
1 1 1 2   -10 7  o 109.191 3.3381 115233.00  7030.73   110774.10  9955.02   119670.30  9930.94   106.998 4.8301 111.229 4.6334 -4.230309      6.693125  
1 1 1 2   -10 8  o 234.428 6.1509 531030.12  27822.77  509264.59  39356.23  552775.88  39338.46  229.480 8.8974 239.110 8.5327 -9.629883      12.32761  
1 1 1 2   -10 9  o 341.213 12.340 1125687.00 81180.90  0.0000     0.0000    1125687.00 81180.90  ?       ?      341.213 12.340 0.000000       12.33999  
1 1 1 2   -10 10 o 235.415 6.1693 535507.88  28023.74  590125.31  39642.43  480950.41  39620.69  247.074 8.3200 222.987 9.2204 24.08662       12.41930  
1 1 1 2   -10 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -10 12 o 124.605 5.1901 150184.09  12462.00  150184.09  12462.00  0.0000     0.0000    124.605 5.1901 ?       ?      0.000000       5.190083  
1 1 1 2   -10 13 o 83.906  4.0640 68140.91   6565.73   68140.91   6565.73   0.0000     0.0000    83.906  4.0640 ?       ?      0.000000       4.063982  
1 1 1 2   -10 14 o 100.388 4.4968 97506.46   8695.81   97506.46   8695.81   0.0000     0.0000    100.388 4.4968 ?       ?      0.000000       4.496788  
1 1 1 2   -10 15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -10 16 o 100.270 3.1701 97178.99   6130.83   105245.20  8669.20   89108.68   8671.42   104.311 4.3128 95.949  4.6940 8.361923       6.374423  
1 1 1 2   -10 17 o 161.008 4.4560 250510.70  13842.26  241194.91  19562.76  259851.70  19589.10  157.915 6.4281 163.928 6.1989 -6.012314      8.930135  
1 1 1 2   -10 18 o 104.543 3.3010 105638.60  6656.17   100291.40  9529.93   110731.80  9300.74   101.798 4.8616 106.992 4.5114 -5.194275      6.632353  
1 1 1 2   -10 19 o 74.832  2.7192 54142.96   3923.18   54491.25   5522.86   53788.21   5573.91   75.024  3.8245 74.534  3.8858 0.4899826      5.452132  
1 1 1 2   -10 20 o 56.907  2.2012 31316.56   2414.53   30036.80   3094.75   33307.47   3859.99   55.699  2.8869 58.632  3.4239 -2.932980      4.478540  
1 1 1 2   -10 21 o 80.718  2.8208 62989.96   4390.47   58409.96   6172.56   67679.94   6246.22   77.666  4.1302 83.630  3.8780 -5.964409      5.665450  
1 1 1 2   -10 22 o 25.330  1.8213 6227.56    885.018   6551.89    1074.53   5543.49    1560.53   25.959  2.1631 23.703  3.5154 2.255116       4.127572  
1 1 1 2   -10 23 o 83.264  2.7910 67019.61   4481.57   69741.49   6494.33   64545.05   6192.24   84.893  3.9723 81.663  3.9380 3.229431       5.593445  
1 1 1 2   -10 24 o 65.109  2.3638 40988.05   2967.31   42084.45   4545.03   40173.56   3917.40   65.920  3.5836 64.424  3.1582 1.496246       4.776700  
1 1 1 2   -10 25 o 65.715  2.5887 41764.11   3278.94   45093.23   4599.92   38325.08   4675.24   68.247  3.5018 62.881  3.8687 5.365936       5.218149  
1 1 1 2   -10 26 o 111.889 3.5202 121004.70  7597.06   124892.50  10989.92  117446.50  10513.65  113.617 5.0210 110.175 4.9540 3.442719       7.053567  
1 1 1 2   -10 27 o 28.835  3.5021 8147.08    1910.28   8147.08    1910.28   0.0000     0.0000    28.835  3.5021 ?       ?      0.000000       3.502096  
1 1 1 2   -10 28 o 76.963  3.9705 57348.08   5881.50   0.0000     0.0000    57348.08   5881.50   ?       ?      76.963  3.9705 0.000000       3.970515  
1 1 1 2   -10 29 o 29.846  2.2665 8650.91    1296.59   9337.84    1806.20   7920.58    1862.39   30.946  3.0623 28.430  3.4634 2.515848       4.623115  
1 1 1 2   -10 30 o 72.152  2.4931 50328.55   3468.66   44664.20   5188.54   54905.71   4664.10   67.895  3.9745 75.338  3.2131 -7.443153      5.110827  
1 1 1 2   -10 31 o 13.995  2.6604 1954.48    692.774   1731.38    969.470   2187.27    990.326   13.201  3.6703 14.755  3.5240 -1.553909      5.088168  
1 1 1 2   -9  0  o 279.074 10.246 753051.12  55125.92  753051.12  55125.92  0.0000     0.0000    279.074 10.246 ?       ?      0.000000       10.24576  
1 1 1 2   -9  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -9  2  o 48.644  2.3078 22899.87   2161.77   23263.76   3086.50   22549.47   3028.74   48.974  3.2823 48.214  3.2722 0.7604485      4.634782  
1 1 1 2   -9  3  o 267.468 6.9391 691249.00  35812.71  691405.62  50680.05  691092.69  50613.68  267.407 9.8305 267.347 9.8198 0.6021118E-01  13.89481  
1 1 1 2   -9  4  o 194.465 5.2145 365421.00  19565.68  375856.50  27692.99  355019.91  27647.17  197.158 7.2857 191.600 7.4862 5.558334       10.44630  
1 1 1 2   -9  5  o 94.348  3.0465 86042.50   5543.54   86005.55   7854.94   86079.18   7824.66   94.277  4.3258 94.318  4.3071 -0.4128265E-01 6.104400  
1 1 1 2   -9  6  f 238.044 6.2347 547533.31  28637.10  552609.62  40511.98  542463.50  40485.98  239.065 8.7898 236.854 8.8667 2.210678       12.48512  
1 1 1 2   -9  7  o 170.144 6.5991 279953.00  21642.36  279953.00  21642.36  0.0000     0.0000    170.144 6.5991 ?       ?      0.000000       6.599072  
1 1 1 2   -9  8  o 355.154 12.822 1219550.00 87802.05  1219550.00 87802.05  0.0000     0.0000    355.154 12.822 ?       ?      0.000000       12.82246  
1 1 1 2   -9  9  o 262.437 6.8154 665492.69  34512.78  658401.12  48810.26  672583.12  48806.62  260.943 9.7027 263.746 9.5982 -2.803070      13.64798  
1 1 1 2   -9  10 o 184.292 7.0531 328435.19  25056.10  0.0000     0.0000    328435.19  25056.10  ?       ?      184.292 7.0531 0.000000       7.053082  
1 1 1 2   -9  11 o 158.307 6.2246 242364.80  18992.90  242364.80  18992.90  0.0000     0.0000    158.307 6.2246 ?       ?      0.000000       6.224571  
1 1 1 2   -9  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -9  13 o 193.629 5.1947 362285.81  19407.43  389042.31  27453.64  335558.19  27438.88  200.598 7.0979 186.260 7.6444 14.33856       10.43151  
1 1 1 2   -9  14 o 268.858 6.9696 698455.00  36157.44  681254.81  51136.89  715651.81  51131.79  265.428 9.9939 272.065 9.7475 -6.636536      13.96031  
1 1 1 2   -9  15 o 172.157 5.0349 286430.00  16721.50  289764.00  25520.57  283922.00  22134.74  173.061 7.6549 171.344 6.7022 1.716980       10.17430  
1 1 1 2   -9  16 o 177.250 5.1373 303624.81  17566.96  312580.50  23215.55  291627.59  26870.04  179.796 6.6978 173.600 8.0365 6.196030       10.46164  
1 1 1 2   -9  17 o 197.286 5.7215 376145.41  21775.74  363232.69  28591.20  393982.41  33603.52  193.800 7.6543 201.809 8.6421 -8.008926      11.54445  
1 1 1 2   -9  18 o 119.507 3.6741 138036.59  8469.47   134628.91  12369.82  141044.00  11620.53  117.952 5.4450 120.755 4.9938 -2.802895      7.388234  
1 1 1 2   -9  19 o 159.517 4.4278 245893.50  13627.08  243174.09  19233.83  248634.41  19309.58  158.569 6.2934 160.344 6.2478 -1.774918      8.867965  
1 1 1 2   -9  20 o 133.419 3.8569 172026.50  9927.13   165952.80  13995.43  178176.50  14083.15  130.980 5.5455 135.732 5.3833 -4.752960      7.728643  
1 1 1 2   -9  21 o 41.180  2.2929 16425.76   1816.28   14978.80   2542.49   17933.74   2595.55   39.240  3.3882 42.981  3.1488 -3.740982      4.625517  
1 1 1 2   -9  22 o 81.264  3.9914 63921.26   6244.86   63921.26   6244.86   0.0000     0.0000    81.264  3.9914 ?       ?      0.000000       3.991389  
1 1 1 2   -9  23 o 70.964  2.6572 48694.85   3635.16   42793.27   5098.88   54795.01   5183.95   66.452  3.9916 75.245  3.5776 -8.793808      5.360250  
1 1 1 2   -9  24 o 38.526  2.2717 14382.21   1682.73   13540.70   2351.29   15265.73   2409.25   37.302  3.2979 39.634  3.1741 -2.332432      4.577255  
1 1 1 2   -9  25 o 30.115  2.2503 8806.28    1299.31   8759.24    1812.51   8856.02    1863.55   29.950  3.1823 30.109  3.2567 -0.1589184     4.553395  
1 1 1 2   -9  26 o 21.276  3.1269 4464.69    1246.50   4464.69    1246.50   0.0000     0.0000    21.276  3.1269 ?       ?      0.000000       3.126876  
1 1 1 2   -9  27 o 62.585  3.0291 37910.13   3650.28   0.0000     0.0000    37910.13   3650.28   ?       ?      62.585  3.0291 0.000000       3.029135  
1 1 1 2   -9  28 f 51.214  2.0533 25366.90   2026.65   26195.50   2537.83   23908.30   3367.14   52.023  2.5336 49.634  3.5360 2.389904       4.349988  
1 1 1 2   -9  29 o 41.107  1.8500 16349.43   1464.87   17138.81   1781.54   14701.81   2573.85   42.072  2.2003 38.866  3.4655 3.206757       4.104973  
1 1 1 2   -9  30 o 67.622  2.6339 44221.84   3433.10   48290.59   4800.95   39964.11   4911.18   70.630  3.5309 64.210  3.9801 6.420059       5.320584  
1 1 1 2   -8  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -8  1  o 190.130 5.1200 349312.09  18782.35  354482.81  26633.77  344196.69  26491.32  191.465 7.2159 188.660 7.2847 2.804977       10.25359  
1 1 1 2   -8  2  o 220.920 5.8344 471599.50  24870.47  481075.50  35220.82  462175.69  35123.68  223.056 8.1902 218.619 8.3345 4.436935       11.68514  
1 1 1 2   -8  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -8  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -8  5  o 104.124 3.2384 104790.10  6504.03   103349.40  9205.39   106226.30  9190.81   103.352 4.6237 104.787 4.5526 -1.434540      6.488815  
1 1 1 2   -8  6  o 276.456 10.129 738984.69  53987.64  738984.69  53987.64  0.0000     0.0000    276.456 10.129 ?       ?      0.000000       10.12915  
1 1 1 2   -8  7  o 304.823 11.094 898398.12  65198.52  0.0000     0.0000    898398.12  65198.52  ?       ?      304.823 11.094 0.000000       11.09394  
1 1 1 2   -8  8  o 223.319 8.3391 482231.00  35901.50  0.0000     0.0000    482231.00  35901.50  ?       ?      223.319 8.3391 0.000000       8.339141  
1 1 1 2   -8  9  o 101.296 3.1800 99178.09   6213.08   95850.03   8784.26   102509.70  8788.99   99.526  4.5825 102.939 4.4315 -3.413200      6.374757  
1 1 1 2   -8  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -8  11 o 126.931 3.7067 155707.09  9076.49   144805.91  12833.20  166618.09  12838.98  122.339 5.4454 131.261 5.0744 -8.922806      7.443245  
1 1 1 2   -8  12 o 78.029  3.9047 58939.00   5865.27   0.0000     0.0000    58939.00   5865.27   ?       ?      78.029  3.9047 0.000000       3.904651  
1 1 1 2   -8  13 o 21.430  3.4979 4549.94    1397.74   4549.94    1397.74   0.0000     0.0000    21.430  3.4979 ?       ?      0.000000       3.497856  
1 1 1 2   -8  14 o 150.803 4.4408 219783.00  12918.92  204577.70  19458.00  231769.70  17276.21  145.390 6.9502 154.819 5.7884 -9.429626      9.044904  
1 1 1 2   -8  15 o 90.276  2.9750 78779.71   5179.58   71933.22   7323.11   85633.37   7326.95   86.198  4.4139 94.085  4.0419 -7.887375      5.984910  
1 1 1 2   -8  16 o 353.372 9.0144 1206551.00 61467.12  1248305.00 86914.53  1164772.00 86940.74  359.332 12.544 347.069 12.994 12.26270       18.06088  
1 1 1 2   -8  17 o 119.820 3.8082 138771.00  8800.98   132005.80  12442.19  145545.50  12450.74  116.791 5.5321 122.659 5.2684 -5.867821      7.639424  
1 1 1 2   -8  18 o 148.648 4.1862 213531.09  12005.27  214883.70  16945.41  212168.20  17010.79  149.060 5.8982 148.112 5.9593 0.9487762      8.384603  
1 1 1 2   -8  19 o 63.682  3.6344 39286.51   4451.17   0.0000     0.0000    39286.51   4451.17   ?       ?      63.682  3.6344 0.000000       3.634422  
1 1 1 2   -8  20 o 97.645  3.1337 92160.91   5901.62   95186.07   8303.35   89072.55   8389.63   99.191  4.3452 95.937  4.5411 3.253616       6.285080  
1 1 1 2   -8  21 o 50.133  3.3403 24376.59   3215.55   24376.59   3215.55   0.0000     0.0000    50.133  3.3403 ?       ?      0.000000       3.340294  
1 1 1 2   -8  22 o 90.320  2.9971 78858.35   5220.50   81802.31   7327.17   75823.12   7439.91   91.948  4.1369 88.506  4.3662 3.442230       6.014823  
1 1 1 2   -8  23 o 107.840 3.3305 112401.50  6927.87   108249.70  9745.38   116643.30  9850.44   105.772 4.7833 109.810 4.6556 -4.037735      6.674872  
1 1 1 2   -8  24 o 119.300 3.5617 137552.20  8196.80   130021.70  11537.11  145227.91  11647.72  115.925 5.1663 122.539 4.9320 -6.613808      7.142547  
1 1 1 2   -8  25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -8  26 o 32.615  1.6364 10297.30   1027.44   10338.73   1203.49   10185.95   1973.06   32.665  1.9162 32.321  3.2031 0.3448563      3.732547  
1 1 1 2   -8  27 o 55.027  2.4406 29296.23   2587.13   32881.43   3625.06   25574.59   3693.40   58.265  3.2343 51.327  3.7520 6.937778       4.953610  
1 1 1 2   -8  28 o 52.398  2.4129 26567.45   2435.14   27487.35   3397.49   25595.61   3492.08   53.251  3.3202 51.363  3.5422 1.887280       4.855002  
1 1 1 2   -8  29 o 21.766  1.8866 4609.05    785.211   5942.32    1386.77   3979.89    952.629   24.628  2.9760 20.147  2.5021 4.480980       3.888059  
1 1 1 2   -8  30 o 26.762  2.2706 6965.35    1162.43   7692.41    1618.22   6190.20    1670.89   28.061  3.0343 25.071  3.5503 2.990637       4.670248  
1 1 1 2   -7  0  o 78.267  2.7648 59223.55   4172.45   65938.55   5951.89   52734.52   5850.88   82.551  3.7431 73.785  4.1224 8.765816       5.568226  
1 1 1 2   -7  1  o 105.186 3.2788 106938.90  6652.20   97989.88   9463.30   115680.40  9352.94   100.619 4.8846 109.364 4.4376 -8.744705      6.599398  
1 1 1 2   -7  2  o 106.385 3.2924 109389.20  6756.21   105034.00  9599.71   113663.70  9510.38   104.186 4.7839 108.400 4.5531 -4.214119      6.604271  
1 1 1 2   -7  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -7  4  o 122.312 3.6116 144583.80  8521.69   153423.41  12057.81  135762.59  12045.17  125.953 4.9669 118.457 5.2786 7.496330       7.247967  
1 1 1 2   -7  5  o 100.250 3.1761 97140.73   6141.33   85409.62   8730.92   108629.10  8640.10   93.925  4.8296 105.981 4.2299 -12.05611      6.420084  
1 1 1 2   -7  6  o 152.312 4.2585 224184.70  12514.00  224639.41  17692.15  223729.41  17702.79  152.407 6.0229 152.097 6.0389 0.3101501      8.528946  
1 1 1 2   -7  7  o 74.075  3.7980 53122.76   5415.01   0.0000     0.0000    53122.76   5415.01   ?       ?      74.075  3.7980 0.000000       3.797966  
1 1 1 2   -7  8  o 191.079 7.2768 353065.81  26803.20  0.0000     0.0000    353065.81  26803.20  ?       ?      191.079 7.2768 0.000000       7.276761  
1 1 1 2   -7  9  o 253.583 6.6037 621345.19  32312.33  610714.19  45688.45  631983.62  45704.63  251.312 9.4305 255.663 9.2722 -4.350601      13.22527  
1 1 1 2   -7  10 o 197.695 7.4953 377932.09  28564.40  0.0000     0.0000    377932.09  28564.40  ?       ?      197.695 7.4953 0.000000       7.495275  
1 1 1 2   -7  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -7  12 o 206.142 7.7729 410913.59  30888.62  0.0000     0.0000    410913.59  30888.62  ?       ?      206.142 7.7729 0.000000       7.772853  
1 1 1 2   -7  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -7  14 o 177.515 4.8274 304503.91  16533.94  316712.19  23375.88  292281.81  23389.16  180.982 6.6997 173.841 6.9810 7.141342       9.675743  
1 1 1 2   -7  15 o 146.163 4.1257 206451.20  11634.01  215501.70  16444.02  197380.91  16461.94  149.282 5.7144 142.847 5.9805 6.434616       8.271739  
1 1 1 2   -7  16 o 82.208  2.6746 65325.81   4240.58   65487.10   5995.82   65164.39   5998.35   82.266  3.7841 82.062  3.7952 0.2038879      5.359417  
1 1 1 2   -7  17 f 135.986 3.9041 178710.00  10242.29  171422.00  14458.24  186051.80  14511.48  133.120 5.6367 138.703 5.4280 -5.582306      7.825289  
1 1 1 2   -7  18 o 169.172 4.6382 276556.91  15139.13  265883.31  21368.05  287314.69  21452.13  165.803 6.6870 172.375 6.4556 -6.572021      9.294669  
1 1 1 2   -7  19 o 131.097 3.8050 166094.00  9623.26   160986.09  13562.81  171272.50  13656.35  129.005 5.4563 133.075 5.3246 -4.070145      7.623784  
1 1 1 2   -7  20 o 106.814 3.3616 110278.30  6925.81   105390.30  9923.81   114919.70  9670.27   104.355 4.9382 108.996 4.6045 -4.640564      6.751793  
1 1 1 2   -7  21 o 112.664 3.4303 122679.40  7454.88   125179.00  10491.53  120130.40  10594.80  113.758 4.7863 111.430 4.9356 2.328270       6.875233  
1 1 1 2   -7  22 o 37.383  2.2668 13543.80   1628.84   14669.98   2274.77   12358.83   2333.39   38.858  3.0559 35.610  3.4356 3.247192       4.598018  
1 1 1 2   -7  23 o 90.846  4.2315 79864.97   7403.50   79864.97   7403.50   0.0000     0.0000    90.846  4.2315 ?       ?      0.000000       4.231503  
1 1 1 2   -7  24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -7  25 o 45.941  2.3025 20430.78   2036.31   18857.74   2840.38   22094.25   2920.87   44.064  3.3632 47.728  3.1872 -3.664078      4.633506  
1 1 1 2   -7  26 o 52.249  2.3881 26415.21   2403.25   28737.93   3353.96   23964.27   3445.29   54.460  3.2031 49.686  3.6153 4.773865       4.830134  
1 1 1 2   -7  27 o 15.534  2.3099 2381.21    671.918   1687.46    929.986   3138.86    971.868   13.022  3.5849 17.796  2.9297 -4.773873      4.629779  
1 1 1 2   -7  28 o 75.727  2.7561 55446.54   4023.97   59640.67   5632.02   51072.79   5751.37   78.502  3.7256 72.610  4.1184 5.892212       5.553474  
1 1 1 2   -7  29 o 24.811  3.2101 6043.66    1502.14   6043.66    1502.14   0.0000     0.0000    24.811  3.2101 ?       ?      0.000000       3.210101  
1 1 1 2   -7  30 o 78.293  2.8020 59264.75   4229.84   60344.87   5913.43   58133.13   6052.79   78.958  3.8900 77.485  4.0591 1.472717       5.622146  
1 1 1 2   -6  0  o 170.045 6.6106 279628.91  21667.36  0.0000     0.0000    279628.91  21667.36  ?       ?      170.045 6.6106 0.000000       6.610605  
1 1 1 2   -6  1  o 143.085 4.0740 197851.30  11246.12  187480.70  15946.26  208113.70  15862.89  139.214 5.9449 146.701 5.6094 -7.487076      8.173630  
1 1 1 2   -6  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -6  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -6  4  o 97.063  3.0999 91064.40   5803.23   85920.06   8211.97   96196.30   8202.04   94.221  4.5263 99.720  4.2689 -5.499062      6.221810  
1 1 1 2   -6  5  o 18.875  2.0715 3481.51    742.688   2902.09    1048.59   4064.77    1052.06   17.046  3.3046 20.333  2.7497 -3.286665      4.298974  
1 1 1 2   -6  6  f 57.094  2.4094 31532.09   2650.66   32473.22   3740.06   30582.32   3757.20   57.894  3.3596 56.170  3.4807 1.724075       4.837596  
1 1 1 2   -6  7  o 246.430 9.1110 587193.12  43285.37  587193.12  43285.37  0.0000     0.0000    246.430 9.1110 ?       ?      0.000000       9.110994  
1 1 1 2   -6  8  o 58.719  2.4318 33350.83   2751.65   35224.34   3883.46   31461.90   3899.42   60.305  3.3477 56.970  3.5621 3.335125       4.888283  
1 1 1 2   -6  9  o 223.865 8.3546 484591.81  36055.98  484591.81  36055.98  0.0000     0.0000    223.865 8.3546 ?       ?      0.000000       8.354573  
1 1 1 2   -6  10 o 155.367 6.1234 233449.09  18337.00  233449.09  18337.00  0.0000     0.0000    155.367 6.1234 ?       ?      0.000000       6.123373  
1 1 1 2   -6  11 o 154.796 4.3101 231556.09  12872.22  211765.59  18189.55  251409.91  18218.62  147.953 6.3810 161.252 5.8601 -13.29869      8.663603  
1 1 1 2   -6  12 o 256.232 6.6663 634396.12  32959.62  621545.62  46596.58  647263.50  46627.31  253.530 9.5339 258.736 9.3469 -5.206116      13.35137  
1 1 1 2   -6  13 o 207.363 7.8144 415794.81  31237.63  0.0000     0.0000    415794.81  31237.63  ?       ?      207.363 7.8144 0.000000       7.814381  
1 1 1 2   -6  14 o 77.050  3.8783 57470.79   5752.34   57470.79   5752.34   0.0000     0.0000    77.050  3.8783 ?       ?      0.000000       3.878279  
1 1 1 2   -6  15 o 233.811 8.6947 528600.88  39191.58  0.0000     0.0000    528600.88  39191.58  ?       ?      233.811 8.6947 0.000000       8.694733  
1 1 1 2   -6  16 o 110.080 3.3636 117117.90  7142.32   125759.40  10083.91  108418.50  10117.70  114.030 4.5885 105.846 4.9635 8.183868       6.759473  
1 1 1 2   -6  17 o 139.448 4.1829 187938.80  11251.91  186627.59  16775.11  189011.20  15170.78  138.882 6.2706 139.795 5.6309 -0.9131165     8.427787  
1 1 1 2   -6  18 o 33.944  1.7778 11155.89   1161.31   12291.31   2063.61   10629.65   1404.88   35.549  3.0349 33.105  2.2101 2.443558       3.754355  
1 1 1 2   -6  19 o 72.760  2.6836 51188.88   3764.45   52241.87   5282.55   50102.39   5365.90   73.460  3.7359 71.928  3.8772 1.531387       5.384214  
1 1 1 2   -6  20 o 89.380  2.9766 77226.12   5130.81   79038.77   7207.12   75363.36   7306.01   90.378  4.1402 88.240  4.3003 2.138542       5.969390  
1 1 1 2   -6  21 o 79.811  3.9457 61657.99   6062.82   61657.99   6062.82   0.0000     0.0000    79.811  3.9457 ?       ?      0.000000       3.945743  
1 1 1 2   -6  22 o 64.926  2.5630 40767.04   3207.27   42594.54   4502.29   38884.16   4570.00   66.323  3.5278 63.347  3.7524 2.975933       5.150345  
1 1 1 2   -6  23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -6  24 o 36.443  3.1005 12917.30   2161.41   12917.30   2161.41   0.0000     0.0000    36.443  3.1005 ?       ?      0.000000       3.100461  
1 1 1 2   -6  25 o 161.065 4.4619 250690.30  13865.33  241891.41  19536.32  259620.50  19681.54  158.144 6.4100 163.854 6.2311 -5.709122      8.939536  
1 1 1 2   -6  26 o 53.119  2.3942 27300.66   2449.71   26799.51   3415.93   27831.30   3515.03   52.573  3.3824 53.578  3.4149 -1.004532      4.806468  
1 1 1 2   -6  27 o 24.759  1.4935 5940.75    710.769   4325.29    1354.29   6554.87    835.011   20.885  3.4802 26.001  1.6718 -5.116207      3.860950  
1 1 1 2   -6  28 o 34.046  2.2546 11241.79   1474.06   12996.46   2052.73   9373.58    2118.09   36.570  2.9311 30.947  3.6119 5.622944       4.651545  
1 1 1 2   -6  29 o 27.605  2.2470 7407.27    1187.59   6744.95    1650.22   8118.80    1710.42   26.219  3.3345 28.828  3.1220 -2.609329      4.567895  
1 1 1 2   -6  30 o 81.287  2.8542 63881.43   4473.58   66843.05   6262.32   60795.03   6392.90   83.109  3.9127 79.237  4.1927 3.872070       5.734787  
1 1 1 2   -5  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -5  1  o 55.980  2.4159 30316.35   2605.67   35976.38   3699.22   24742.69   3670.89   60.958  3.1530 50.478  3.7934 10.47988       4.932717  
1 1 1 2   -5  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -5  3  o 151.941 4.2504 223093.20  12459.72  233428.41  17638.75  212800.20  17602.72  155.369 5.8892 148.324 6.1586 7.045059       8.521263  
1 1 1 2   -5  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -5  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -5  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -5  7  o 138.197 3.9449 184565.09  10517.65  168650.09  14854.08  200566.59  14894.42  132.029 5.8401 144.022 5.3644 -11.99295      7.929974  
1 1 1 2   -5  8  o 208.257 5.5313 419088.69  22226.43  397525.91  31411.80  440709.59  31454.07  202.741 8.0386 213.500 7.6410 -10.75920      11.09074  
1 1 1 2   -5  9  o 115.569 3.4694 129084.10  7734.62   134150.30  10920.92  123985.30  10955.97  117.770 4.8118 113.203 5.0240 4.566757       6.956579  
1 1 1 2   -5  10 o 62.138  3.5382 37404.41   4228.31   0.0000     0.0000    37404.41   4228.31   ?       ?      62.138  3.5382 0.000000       3.538155  
1 1 1 2   -5  11 o 104.628 3.2485 105806.00  6555.91   111459.60  9253.80   100109.00  9289.22   107.345 4.4736 101.710 4.7422 5.634689       6.519364  
1 1 1 2   -5  12 o 220.705 8.2477 471010.91  35092.03  471010.91  35092.03  0.0000     0.0000    220.705 8.2477 ?       ?      0.000000       8.247663  
1 1 1 2   -5  13 o 32.637  1.7363 10314.63   1090.42   9995.39    1317.15   11010.01   1943.97   32.103  2.1367 33.631  3.0254 -1.528725      3.703824  
1 1 1 2   -5  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -5  15 o 38.165  3.1535 14160.43   2303.54   14160.43   2303.54   0.0000     0.0000    38.165  3.1535 ?       ?      0.000000       3.153524  
1 1 1 2   -5  16 o 123.233 3.6341 146768.09  8639.27   150588.00  12190.34  142913.70  12245.38  124.778 5.0694 121.545 5.2291 3.233231       7.282971  
1 1 1 2   -5  17 o 82.375  2.7814 65596.92   4418.46   77729.09   6409.23   54608.75   6099.56   89.644  3.7102 75.084  4.2236 14.56018       5.621732  
1 1 1 2   -5  18 o 248.705 6.4936 597673.19  31161.98  597863.19  44014.01  597482.31  44125.58  248.660 9.1813 248.579 9.2076 0.8029175E-01  13.00291  
1 1 1 2   -5  19 o 107.759 3.3243 112232.10  6909.71   111076.70  9718.43   113413.20  9826.07   107.150 4.7080 108.273 4.7105 -1.123131      6.659892  
1 1 1 2   -5  20 o 64.460  2.5556 40184.34   3175.06   40575.05   4446.58   39777.91   4535.15   64.725  3.5712 64.078  3.6803 0.6470795      5.128181  
1 1 1 2   -5  21 o 144.703 5.7918 202512.00  16152.61  202512.00  16152.61  0.0000     0.0000    144.703 5.7918 ?       ?      0.000000       5.791798  
1 1 1 2   -5  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -5  23 o 78.301  2.7752 59276.47   4189.95   61397.49   5873.50   57078.65   5978.87   79.648  3.8297 76.778  4.0466 2.870216       5.571519  
1 1 1 2   -5  24 o 50.573  2.3592 24750.41   2297.83   27565.33   3206.58   21779.09   3294.45   53.338  3.1267 47.353  3.6302 5.985001       4.791089  
1 1 1 2   -5  25 o 40.853  2.2584 16164.92   1774.82   19024.87   2470.57   13114.94   2551.33   44.292  2.9043 36.673  3.6509 7.619804       4.665170  
1 1 1 2   -5  26 o 106.937 3.3018 110527.50  6810.60   97768.80   9558.40   123684.90  9706.60   100.502 4.9398 113.090 4.4531 -12.58708      6.650732  
1 1 1 2   -5  27 o 28.081  2.1741 7659.73    1169.85   7875.08    1623.71   7427.28    1686.93   28.399  3.0061 27.545  3.2326 0.8541546      4.414378  
1 1 1 2   -5  28 o 66.374  2.6102 42605.39   3339.28   49390.24   4669.82   35505.80   4776.91   71.438  3.3946 60.499  4.1130 10.93925       5.332901  
1 1 1 2   -5  29 o 69.394  2.6502 46567.43   3545.09   46201.96   4949.06   46952.57   5080.57   69.072  3.7239 69.628  3.7926 -0.5567322     5.315223  
1 1 1 2   -5  30 o 16.075  2.5161 2555.31    755.497   3073.13    1048.54   1996.23    1089.51   17.566  3.2092 14.157  3.8734 3.408619       5.030129  
1 1 1 2   -4  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -4  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -4  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -4  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -4  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -4  5  o 53.637  2.3577 27833.70   2436.23   26843.33   3440.56   28829.59   3450.14   52.615  3.4043 54.542  3.2908 -1.926712      4.734823  
1 1 1 2   -4  6  o 148.682 4.1805 213628.91  11991.79  216174.20  16937.46  211070.50  16980.52  149.509 5.8776 147.727 5.9642 1.781662       8.373656  
1 1 1 2   -4  7  o 52.643  2.3468 26812.71   2379.84   26983.04   3348.62   26638.87   3382.83   52.759  3.3031 52.416  3.3595 0.3424568      4.711358  
1 1 1 2   -4  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -4  9  o 68.441  3.6767 45360.94   4841.81   0.0000     0.0000    45360.94   4841.81   ?       ?      68.441  3.6767 0.000000       3.676715  
1 1 1 2   -4  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -4  11 o 78.840  2.7620 60093.33   4198.83   64350.85   5917.75   55776.91   5958.55   81.548  3.7678 75.893  4.0805 5.655365       5.553970  
1 1 1 2   -4  12 o 100.973 3.1703 98545.00   6174.31   89234.38   8708.14   107957.50  8755.64   96.016  4.7106 105.649 4.3003 -9.633270      6.378300  
1 1 1 2   -4  13 o 26.673  1.6378 6895.48    839.564   8867.84    1603.02   6149.95    985.545   30.177  2.7820 25.154  2.0465 5.022894       3.453602  
1 1 1 2   -4  14 o 210.191 7.9094 427211.50  32048.97  0.0000     0.0000    427211.50  32048.97  ?       ?      210.191 7.9094 0.000000       7.909436  
1 1 1 2   -4  15 o 232.792 8.6497 524006.31  38818.87  524006.31  38818.87  0.0000     0.0000    232.792 8.6497 ?       ?      0.000000       8.649683  
1 1 1 2   -4  16 o 79.320  2.5833 60816.54   3951.96   59584.94   5584.15   62052.35   5593.69   78.467  3.6954 80.082  3.6263 -1.614868      5.177447  
1 1 1 2   -4  17 o 79.208  2.7866 60655.66   4255.98   66624.71   5981.34   54534.46   6057.09   82.981  3.7421 75.034  4.1967 7.946739       5.622774  
1 1 1 2   -4  18 o 247.851 6.4726 593577.12  30954.92  591657.81  43715.89  595507.19  43838.09  247.365 9.1669 248.169 9.1626 -0.8046722     12.96096  
1 1 1 2   -4  19 o 112.608 3.4232 122557.70  7435.70   123173.30  10459.12  121928.70  10573.15  112.840 4.8106 112.264 4.8885 0.5759506      6.858516  
1 1 1 2   -4  20 o 126.555 5.2325 154917.59  12760.81  154917.59  12760.81  0.0000     0.0000    126.555 5.2325 ?       ?      0.000000       5.232468  
1 1 1 2   -4  21 o 110.090 4.8056 117253.60  10192.43  0.0000     0.0000    117253.60  10192.43  ?       ?      110.090 4.8056 0.000000       4.805579  
1 1 1 2   -4  22 o 69.032  2.6184 46081.22   3484.39   48763.03   4879.06   43289.80   4977.78   70.974  3.5711 66.844  3.8726 4.129074       5.267845  
1 1 1 2   -4  23 o 68.617  3.7428 45598.86   4940.93   0.0000     0.0000    45598.86   4940.93   ?       ?      68.617  3.7428 0.000000       3.742781  
1 1 1 2   -4  24 o 57.180  2.4382 31628.28   2686.27   29586.29   3748.63   33783.73   3851.37   55.241  3.5324 59.053  3.3914 -3.811863      4.896843  
1 1 1 2   -4  25 o 29.551  2.1663 8477.33    1227.70   7552.94    1702.39   9479.07    1772.18   27.780  3.2335 31.190  2.9783 -3.409462      4.396115  
1 1 1 2   -4  26 o 57.568  2.4524 32058.81   2720.28   32152.81   3793.29   31959.29   3903.17   57.603  3.4254 57.422  3.5369 0.1809883      4.923717  
1 1 1 2   -4  27 o 20.173  2.1942 3976.08    841.069   3930.66    1165.26   4025.48    1215.21   19.936  3.1296 20.166  3.2293 -0.2301846     4.496963  
1 1 1 2   -4  28 o 15.637  2.2972 2411.58    673.062   2291.68    932.239   2542.13    972.761   15.113  3.2878 15.934  3.2708 -0.8208628     4.637652  
1 1 1 2   -4  29 o 20.734  2.3257 4203.43    915.241   4437.29    1271.41   3951.90    1318.57   21.199  3.2056 19.931  3.5562 1.267870       4.787758  
1 1 1 2   -3  0  o 72.610  2.7182 50979.57   3804.90   49892.17   5396.85   52054.25   5365.16   71.775  3.9082 73.324  3.8018 -1.548798      5.452353  
1 1 1 2   -3  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -3  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -3  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -3  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -3  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -3  6  o 129.292 5.3350 161688.20  13292.35  0.0000     0.0000    161688.20  13292.35  ?       ?      129.292 5.3350 0.000000       5.335021  
1 1 1 2   -3  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -3  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -3  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -3  10 o 221.527 5.8454 474191.50  24985.69  472880.31  35302.33  475507.69  35367.96  221.142 8.2808 221.757 8.2730 -0.6146545     11.70531  
1 1 1 2   -3  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -3  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -3  13 f 78.747  2.7526 59950.65   4179.58   50519.80   5888.97   69522.84   5932.93   72.208  4.2417 84.775  3.6323 -12.56698      5.584434  
1 1 1 2   -3  14 o 249.939 6.5198 603619.81  31443.37  616904.62  44438.50  590299.88  44496.84  252.596 9.1247 247.074 9.3424 5.522171       13.05907  
1 1 1 2   -3  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -3  16 f 132.290 3.8210 169129.50  9751.75   162188.50  13749.46  176155.20  13833.03  129.484 5.5110 134.962 5.3177 -5.477509      7.658322  
1 1 1 2   -3  17 o 71.673  2.6555 49670.77   3669.30   50855.25   5148.17   48447.79   5231.18   72.478  3.6902 70.729  3.8442 1.749092       5.328753  
1 1 1 2   -3  18 o 157.410 4.3867 239441.00  13322.21  249471.80  18781.82  229283.91  18899.63  160.621 6.0658 153.963 6.3701 6.657944       8.796145  
1 1 1 2   -3  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -3  20 o 115.888 3.5733 129805.00  7987.56   136212.59  10961.39  122550.30  11663.51  118.674 4.7926 112.528 5.3827 6.145683       7.207135  
1 1 1 2   -3  21 o 21.301  2.1654 4426.48    878.413   3695.50    1218.58   5217.16    1267.38   19.279  3.3970 23.062  2.9104 -3.782614      4.473253  
1 1 1 2   -3  22 o 125.612 3.6946 152488.70  8952.74   156167.00  12599.98  148738.30  12723.09  127.069 5.1452 123.997 5.3256 3.071793       7.405028  
1 1 1 2   -3  23 o 82.050  2.8413 65084.92   4495.42   67958.34   6299.36   62102.95   6417.24   83.801  3.9031 80.089  4.1633 3.712830       5.706806  
1 1 1 2   -3  24 o 66.468  2.5852 42725.08   3312.10   46609.70   4628.49   38648.27   4741.61   69.390  3.4649 63.144  3.9075 6.245651       5.222409  
1 1 1 2   -3  25 o 44.167  2.2762 18886.68   1934.96   17154.04   2691.94   20738.83   2783.23   42.016  3.3452 46.238  3.1354 -4.222023      4.584909  
1 1 1 2   -3  26 o 18.105  2.2170 3212.58    759.003   3893.77    1051.06   2470.24    1097.22   19.884  2.8158 15.680  3.6859 4.203297       4.638399  
1 1 1 2   -3  27 o 73.386  2.7043 52073.28   3826.08   53313.90   5347.40   50771.94   5476.69   74.211  3.7433 72.406  3.9314 1.805344       5.428435  
1 1 1 2   -3  28 o 70.340  2.6598 47844.35   3606.57   49478.51   5038.50   46127.25   5164.78   71.489  3.6617 69.006  3.8913 2.482620       5.343240  
1 1 1 2   -3  29 o 68.504  2.6462 45381.58   3494.22   50490.69   4886.59   40035.84   4998.47   72.226  3.5139 64.264  4.0481 7.962280       5.360490  
1 1 1 2   -2  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -2  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -2  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -2  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -2  4  o 118.903 3.5446 136638.50  8130.30   136544.41  11496.72  136732.70  11499.25  118.809 5.0220 118.891 5.0196 -0.8213043E-01 7.100466  
1 1 1 2   -2  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -2  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -2  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -2  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -2  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -2  10 o 179.846 6.9003 312781.91  23921.68  312781.91  23921.68  0.0000     0.0000    179.846 6.9003 ?       ?      0.000000       6.900283  
1 1 1 2   -2  11 o 206.255 7.7819 411362.81  30941.24  0.0000     0.0000    411362.81  30941.24  ?       ?      206.255 7.7819 0.000000       7.781867  
1 1 1 2   -2  12 o 180.949 4.8958 316394.19  17092.66  295364.31  24141.07  337534.50  24204.41  174.749 7.1686 186.844 6.7188 -12.09503      9.825065  
1 1 1 2   -2  13 o 76.177  2.7134 56104.29   3985.45   59572.44   5613.90   52580.27   5658.93   78.458  3.7156 73.684  3.9917 4.773491       5.453382  
1 1 1 2   -2  14 o 133.005 3.8310 170961.50  9830.17   162228.59  13872.34  179769.41  13931.76  129.498 5.5599 136.342 5.3012 -6.843826      7.682157  
1 1 1 2   -2  15 o 203.876 7.7070 401930.69  30289.75  0.0000     0.0000    401930.69  30289.75  ?       ?      203.876 7.7070 0.000000       7.706958  
1 1 1 2   -2  16 o 69.014  3.6688 46121.59   4872.29   46121.59   4872.29   0.0000     0.0000    69.014  3.6688 ?       ?      0.000000       3.668826  
1 1 1 2   -2  17 o 45.883  2.2897 20379.25   2022.49   21567.29   2837.65   19152.62   2883.37   47.156  3.1337 44.407  3.3877 2.749172       4.614843  
1 1 1 2   -2  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -2  19 o 67.477  2.5832 44029.60   3359.99   43155.02   4702.27   44941.98   4802.82   66.752  3.6617 68.124  3.6641 -1.371956      5.180119  
1 1 1 2   -2  20 o 72.142  2.6571 50323.33   3695.65   46914.44   5177.15   53865.22   5277.17   69.596  3.8671 74.598  3.6744 -5.002220      5.334374  
1 1 1 2   -2  21 o 111.684 3.3973 120554.00  7318.86   115834.50  10291.38  125383.40  10410.51  109.418 4.8826 113.853 4.7452 -4.435074      6.808566  
1 1 1 2   -2  22 o 86.996  2.9269 73162.60   4910.35   75221.73   6885.90   71032.13   7004.17   88.168  4.0549 85.663  4.2471 2.505165       5.871959  
1 1 1 2   -2  23 f 66.899  2.5762 43279.18   3322.14   38935.39   4642.27   47838.87   4756.23   63.385  3.8100 70.299  3.5145 -6.913494      5.183391  
1 1 1 2   -2  24 o 73.677  2.7057 52486.14   3843.24   59000.70   5378.01   45687.13   5494.18   78.086  3.5758 68.659  4.1631 9.426689       5.487973  
1 1 1 2   -2  25 o 75.199  2.7229 54675.20   3947.84   53660.61   5522.79   55735.36   5645.41   74.447  3.8545 75.876  3.8654 -1.428802      5.458778  
1 1 1 2   -2  26 o 32.232  2.1939 10078.16   1357.51   12490.31   1886.71   7489.01    1954.71   35.861  2.7452 27.594  3.7662 8.266356       4.660526  
1 1 1 2   -2  27 o 44.464  2.2954 19141.09   1964.33   18523.06   2733.11   19801.44   2825.14   43.676  3.2639 45.167  3.2608 -1.490387      4.613639  
1 1 1 2   -2  28 o 61.859  2.5317 37011.53   3018.06   38556.94   4212.23   35381.19   4326.43   63.095  3.4703 60.417  3.7261 2.677685       5.091825  
1 1 1 2   -2  29 o 12.422  2.6223 1546.60    609.281   1900.22    818.769   1107.81    912.070   13.754  3.1503 11.027  3.6652 2.727290       4.833054  
1 1 1 2   -1  0  o 100.691 4.5678 98101.26   8859.20   0.0000     0.0000    98101.26   8859.20   ?       ?      100.691 4.5678 0.000000       4.567793  
1 1 1 2   -1  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -1  2  o 112.797 4.8802 123085.50  10605.62  123085.50  10605.62  0.0000     0.0000    112.797 4.8802 ?       ?      0.000000       4.880200  
1 1 1 2   -1  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -1  4  o 70.826  2.6370 48504.58   3600.64   47012.63   5095.40   49992.64   5088.74   69.673  3.8013 71.860  3.6791 -2.186996      5.290180  
1 1 1 2   -1  5  o 65.812  2.5429 41884.50   3225.88   41137.68   4559.37   42633.11   4564.79   65.170  3.6371 66.350  3.5756 -1.180908      5.100379  
1 1 1 2   -1  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -1  7  o 11.874  2.1460 1403.62    474.001   1375.67    663.405   1432.77    677.494   11.708  2.9388 11.946  2.9536 -0.2373743     4.166583  
1 1 1 2   -1  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -1  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -1  10 o 232.572 8.6575 523016.50  38816.77  0.0000     0.0000    523016.50  38816.77  ?       ?      232.572 8.6575 0.000000       8.657475  
1 1 1 2   -1  11 o 149.730 4.2027 216648.80  12140.50  223632.41  17137.86  209613.80  17200.85  152.071 5.8464 147.212 6.0633 4.859543       8.422833  
1 1 1 2   -1  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -1  13 o 130.135 3.7756 163665.50  9478.83   172764.41  13378.70  154494.41  13431.63  133.660 5.1929 126.370 5.5170 7.289742       7.576531  
1 1 1 2   -1  14 o 61.134  2.4692 36147.22   2909.25   37877.75   4091.58   34377.72   4137.39   62.539  3.4005 59.558  3.6141 2.980980       4.962427  
1 1 1 2   -1  15 o 133.079 3.8449 171150.50  9871.24   178608.80  13918.70  163602.91  14001.75  135.900 5.3136 130.045 5.5882 5.854706       7.711168  
1 1 1 2   -1  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   -1  17 o 24.315  3.1039 5801.78    1424.33   0.0000     0.0000    5801.78    1424.33   ?       ?      24.315  3.1039 0.000000       3.103896  
1 1 1 2   -1  18 o 177.469 4.8332 304346.41  16549.32  306932.59  23338.13  301730.69  23470.99  178.158 6.7956 176.636 6.8938 1.522186       9.680093  
1 1 1 2   -1  19 o 52.622  2.3664 26792.73   2398.72   27683.05   3353.52   25860.00   3432.48   53.444  3.2647 51.635  3.4622 1.809380       4.758734  
1 1 1 2   -1  20 o 207.816 5.5306 417316.81  22176.80  416482.91  31296.71  418157.81  31429.18  207.535 7.8227 207.951 7.8401 -0.4168091     11.07526  
1 1 1 2   -1  21 o 140.241 4.0078 190066.59  10843.29  195461.80  15269.80  184578.80  15400.49  142.167 5.5725 138.137 5.7857 4.029495       8.032867  
1 1 1 2   -1  22 o 118.068 3.5322 134726.59  8044.90   132070.50  11310.89  137446.09  11444.72  116.843 5.0244 119.203 4.9825 -2.360252      7.075980  
1 1 1 2   -1  23 o 87.728  2.9464 74399.10   4984.78   78372.39   6989.91   70287.26   7110.73   90.001  4.0318 85.207  4.3355 4.793449       5.920462  
1 1 1 2   -1  24 o 37.508  2.2089 13631.93   1592.99   11968.71   2217.18   15406.60   2290.25   35.050  3.3149 39.831  2.9994 -4.781242      4.470439  
1 1 1 2   -1  25 o 87.887  2.9573 74669.05   5012.23   78260.51   7027.10   70949.57   7151.27   89.935  4.0564 85.609  4.3396 4.326622       5.940247  
1 1 1 2   -1  26 o 59.729  2.4874 34508.73   2862.94   33304.61   3997.78   35776.34   4101.85   58.622  3.5479 60.768  3.5102 -2.146282      4.990862  
1 1 1 2   -1  27 o 16.934  2.2476 2817.55    716.883   2829.22    994.007   2804.90    1034.88   16.842  3.1724 16.750  3.3166 0.9171867E-01  4.589555  
1 1 1 2   -1  28 o 13.023  2.5843 1695.54    626.983   1681.13    843.023   1713.37    937.927   12.953  3.3464 13.118  3.5959 -0.1644192     4.912096  
1 1 1 2   0   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   0   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   0   2  o 74.226  2.7352 53272.69   3914.08   50966.55   5547.46   55558.80   5523.31   72.542  3.9750 75.759  3.7872 -3.216690      5.490278  
1 1 1 2   0   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   0   4  o 77.365  2.7539 57868.46   4108.06   57974.46   5813.63   57762.75   5805.71   77.387  3.9026 77.245  3.9045 0.1418915      5.520466  
1 1 1 2   0   5  o 90.077  2.9740 78433.09   5166.44   80303.57   7314.13   76570.42   7298.80   91.099  4.1684 88.947  4.2614 2.151649       5.961162  
1 1 1 2   0   6  o 164.210 6.4117 260772.59  20293.97  260772.59  20293.97  0.0000     0.0000    164.210 6.4117 ?       ?      0.000000       6.411688  
1 1 1 2   0   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   0   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   0   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   0   10 o 267.251 9.8230 690596.19  50612.13  0.0000     0.0000    690596.19  50612.13  ?       ?      267.251 9.8230 0.000000       9.823029  
1 1 1 2   0   11 f 98.482  3.1267 93745.25   5939.10   101072.70  8373.20   86326.27   8425.36   102.221 4.2508 94.439  4.6338 7.782814       6.288182  
1 1 1 2   0   12 o 174.138 4.7506 293028.69  15961.21  308830.09  22545.83  277152.09  22599.39  178.718 6.5434 169.276 6.9277 9.442169       9.529366  
1 1 1 2   0   13 o 261.528 6.8001 660888.62  34315.86  693860.88  48499.09  627832.19  48560.87  267.898 9.3887 254.798 9.8875 13.10071       13.63490  
1 1 1 2   0   14 o 213.720 5.6574 441361.41  23329.67  423058.50  32952.79  459754.31  33033.63  209.155 8.1739 218.063 7.8570 -8.907318      11.33778  
1 1 1 2   0   15 f 50.740  3.2770 24963.84   3193.94   24963.84   3193.94   0.0000     0.0000    50.740  3.2770 ?       ?      0.000000       3.276975  
1 1 1 2   0   16 o 165.360 6.4703 264439.59  20622.72  0.0000     0.0000    264439.59  20622.72  ?       ?      165.360 6.4703 0.000000       6.470296  
1 1 1 2   0   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   0   18 o 51.831  2.3545 25993.84   2350.57   27869.87   3288.13   24033.14   3361.51   53.629  3.1892 49.765  3.5204 3.864468       4.750213  
1 1 1 2   0   19 o 66.430  2.5675 42675.89   3287.70   43147.36   4609.33   42187.62   4690.77   66.750  3.5889 65.995  3.6952 0.7545776      5.151167  
1 1 1 2   0   20 o 69.633  2.6197 46886.60   3516.66   47192.36   4926.97   46569.07   5020.96   69.813  3.6672 69.344  3.7634 0.4689865      5.254673  
1 1 1 2   0   21 o 94.088  3.0628 85571.38   5557.77   91395.01   7804.68   79580.05   7916.25   97.199  4.1675 90.669  4.5354 6.530014       6.159326  
1 1 1 2   0   22 o 42.090  2.2459 17155.29   1818.98   15425.80   2537.70   18982.81   2608.63   39.830  3.3296 44.232  3.0730 -4.401680      4.530893  
1 1 1 2   0   23 o 46.284  2.3062 20736.78   2054.86   23711.18   2870.78   17611.73   2942.58   49.462  3.0198 42.554  3.6148 6.907711       4.710196  
1 1 1 2   0   24 o 79.963  2.8048 61817.47   4324.63   58001.23   6061.74   65773.34   6171.64   77.396  4.0698 82.441  3.8873 -5.044807      5.628062  
1 1 1 2   0   25 o 102.578 3.2476 101705.70  6425.32   112992.00  9026.37   90112.23   9148.40   108.088 4.3330 96.478  4.9264 11.60983       6.560814  
1 1 1 2   0   26 o 73.207  2.7012 51819.62   3812.40   49771.54   5337.48   53952.84   5447.29   71.690  3.8695 74.653  3.7908 -2.963081      5.416943  
1 1 1 2   0   27 o 56.479  2.4709 30860.57   2688.52   30653.88   3738.04   31082.07   3869.65   56.237  3.4586 56.624  3.5567 -0.3868217     4.961001  
1 1 1 2   0   28 o 59.575  2.5110 34331.74   2882.49   33047.10   4017.23   35695.02   4138.38   58.392  3.5796 60.697  3.5459 -2.304707      5.038588  
1 1 1 2   1   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   1   1  o 70.473  2.6783 48025.20   3638.44   41655.33   5148.40   54380.87   5142.66   65.553  4.0871 74.961  3.5626 -9.407585      5.421871  
1 1 1 2   1   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   1   3  o 25.619  2.1266 6381.45    1042.71   5024.97    1476.98   7729.25    1472.25   22.545  3.5062 28.159  2.7420 -5.613890      4.451021  
1 1 1 2   1   4  o 16.147  2.0880 2559.70    635.880   2360.95    902.068   2756.01    896.497   15.356  3.1476 16.655  2.8921 -1.298491      4.274547  
1 1 1 2   1   5  o 39.551  2.2024 15151.30   1675.57   14433.58   2377.30   15859.81   2362.00   38.528  3.2246 40.413  3.0489 -1.885048      4.437827  
1 1 1 2   1   6  o 94.520  3.0635 86357.91   5584.69   87255.33   7896.63   85459.90   7899.25   94.962  4.3172 93.975  4.3645 0.9862976      6.138948  
1 1 1 2   1   7  o 115.298 3.4750 128480.40  7728.77   131489.59  10912.71  125451.80  10947.62  116.592 4.8572 113.873 4.9903 2.718819       6.963847  
1 1 1 2   1   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   1   9  o 161.374 4.4592 251651.20  13883.67  240228.59  19607.72  263136.31  19661.35  157.597 6.4561 164.963 6.1825 -7.365540      8.938952  
1 1 1 2   1   10 o 86.848  2.9040 72912.31   4863.79   71171.54   6858.67   74673.30   6898.36   85.752  4.1539 87.845  4.0774 -2.092651      5.820710  
1 1 1 2   1   11 o 204.093 5.4323 402497.81  21392.34  378351.19  30232.99  426709.59  30273.74  197.788 7.9311 210.083 7.4737 -12.29588      10.89767  
1 1 1 2   1   12 o 185.370 5.0044 332043.59  17898.71  336470.41  25291.05  327601.59  25334.20  186.537 7.0332 184.055 7.1409 2.482513       10.02290  
1 1 1 2   1   13 o 112.620 3.4039 122582.50  7394.80   111876.10  10426.18  133419.91  10489.76  107.521 5.0351 117.455 4.6336 -9.934364      6.842698  
1 1 1 2   1   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   1   15 o 45.801  2.2764 20305.84   2007.24   17194.16   2798.85   23601.08   2880.23   42.054  3.4772 49.345  3.0371 -7.290844      4.616849  
1 1 1 2   1   16 o 116.990 3.5029 132277.30  7905.22   125988.50  11121.64  138699.09  11238.62  114.114 5.0592 119.751 4.8698 -5.636665      7.022139  
1 1 1 2   1   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   1   18 o 73.145  3.7635 51798.43   5298.44   51798.43   5298.44   0.0000     0.0000    73.145  3.7635 ?       ?      0.000000       3.763543  
1 1 1 2   1   19 o 53.471  3.4116 27720.24   3504.52   0.0000     0.0000    27720.24   3504.52   ?       ?      53.471  3.4116 0.000000       3.411563  
1 1 1 2   1   20 o 22.126  2.1571 4772.21    910.044   4094.67    1256.13   5520.70    1320.26   20.331  3.3133 23.729  2.9441 -3.398699      4.432375  
1 1 1 2   1   21 o 47.441  2.3094 21783.84   2109.45   22151.61   2951.72   21399.96   3015.73   47.788  3.2171 46.958  3.3474 0.8306198      4.642738  
1 1 1 2   1   22 o 88.969  2.9643 76517.23   5086.02   72523.57   7143.22   80623.54   7243.27   86.558  4.2866 91.283  4.1194 -4.724747      5.945103  
1 1 1 2   1   23 o 57.561  2.4497 32050.71   2716.87   28755.84   3799.73   35497.27   3886.21   54.450  3.6343 60.540  3.3369 -6.089504      4.933837  
1 1 1 2   1   24 o 65.425  2.5811 41396.98   3254.89   47558.54   4562.46   35010.85   4644.86   70.099  3.3802 60.080  4.0265 10.01894       5.257236  
1 1 1 2   1   25 o 23.430  2.1806 5346.90    975.372   4220.06    1347.22   6588.15    1413.96   20.619  3.5089 25.963  2.8678 -5.343788      4.531747  
1 1 1 2   1   26 o 82.540  2.8717 65864.70   4570.62   64605.18   6404.17   67172.28   6525.19   81.695  4.0720 83.306  4.0682 -1.611420      5.755990  
1 1 1 2   1   27 o 82.609  2.8769 65974.92   4582.62   64567.21   6418.21   67438.91   6545.26   81.670  4.0822 83.472  4.0726 -1.801346      5.766343  
1 1 1 2   2   0  o 96.267  3.1332 89580.96   5817.16   85754.51   8233.98   93393.91   8219.45   94.129  4.5430 98.251  4.3426 -4.121704      6.284665  
1 1 1 2   2   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   2   2  o 76.135  2.7834 56046.76   4085.58   49909.44   5770.98   62213.57   5784.83   71.772  4.1817 80.181  3.7462 -8.408485      5.614313  
1 1 1 2   2   3  o 54.103  2.4321 28321.53   2534.68   24491.03   3606.52   32060.20   3563.02   50.223  3.7454 57.531  3.2197 -7.308681      4.939100  
1 1 1 2   2   4  o 95.198  3.0956 87601.33   5683.66   89918.55   8066.93   85317.16   8009.21   96.402  4.3442 93.894  4.4295 2.508095       6.204217  
1 1 1 2   2   5  f 67.804  2.5961 44457.97   3393.22   45921.09   4823.11   43024.05   4774.74   68.865  3.6395 66.647  3.7245 2.218620       5.207506  
1 1 1 2   2   6  o 176.499 4.8148 301029.50  16396.34  316551.41  23192.40  285519.69  23183.46  180.938 6.6485 171.814 7.0017 9.124054       9.655378  
1 1 1 2   2   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   2   8  o 157.957 4.3929 241109.50  13387.37  253284.20  18932.41  228934.41  18932.79  161.845 6.0680 153.844 6.3863 8.000504       8.809399  
1 1 1 2   2   9  o 78.096  2.7551 58965.22   4148.69   64648.09   5864.45   53271.96   5869.81   81.739  3.7249 74.162  4.1145 7.576538       5.550130  
1 1 1 2   2   10 o 244.133 6.3817 575902.38  30062.13  565683.88  42512.14  586122.81  42516.39  241.868 9.1176 246.211 8.9566 -4.342728      12.78094  
1 1 1 2   2   11 o 82.588  2.8275 65939.26   4503.01   61211.27   6366.25   70673.10   6370.19   79.510  4.1605 85.464  3.8696 -5.953796      5.681874  
1 1 1 2   2   12 o 225.418 8.4088 491339.91  36541.75  491339.91  36541.75  0.0000     0.0000    225.418 8.4088 ?       ?      0.000000       8.408767  
1 1 1 2   2   13 o 42.486  3.2426 17531.64   2640.47   0.0000     0.0000    17531.64   2640.47   ?       ?      42.486  3.2426 0.000000       3.242611  
1 1 1 2   2   14 o 122.106 3.6154 144097.00  8516.12   149590.80  12009.24  138539.80  12078.28  124.366 5.0104 119.666 5.2391 4.699387       7.249324  
1 1 1 2   2   15 o 124.343 3.6584 149423.30  8775.41   143852.70  12370.83  155065.70  12450.16  121.942 5.2655 126.621 5.1019 -4.678627      7.331750  
1 1 1 2   2   16 o 162.585 4.4931 255442.30  14094.13  250656.91  19895.96  260262.50  19968.46  160.989 6.4122 164.053 6.3145 -3.064270      8.999453  
1 1 1 2   2   17 o 158.843 4.4099 243821.00  13514.60  237317.30  19074.72  250376.59  19150.57  156.643 6.3184 160.908 6.1742 -4.264679      8.834212  
1 1 1 2   2   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   2   19 o 16.036  2.1927 2529.46    661.318   1542.64    922.237   3573.98    948.819   12.513  3.6146 19.056  2.6498 -6.543609      4.481803  
1 1 1 2   2   20 o 36.032  2.1911 12582.82   1517.47   12640.12   2126.68   12523.40   2165.92   36.049  3.0844 35.874  3.1585 0.1744957      4.414699  
1 1 1 2   2   21 o 73.560  2.7004 52319.90   3829.67   55283.36   5379.84   49275.48   5452.83   75.575  3.6973 71.325  3.9744 4.249916       5.428223  
1 1 1 2   2   22 o 38.670  2.2336 14487.64   1660.97   15941.33   2332.02   12990.92   2366.28   40.520  3.0014 36.522  3.3938 3.998573       4.530559  
1 1 1 2   2   23 o 77.716  2.7737 58394.77   4156.26   54392.40   5838.00   62508.32   5918.52   74.944  4.0487 80.367  3.8243 -5.423103      5.569304  
1 1 1 2   2   24 o 71.582  2.6842 49547.59   3704.15   55627.91   5197.45   43271.51   5280.45   75.817  3.5596 66.816  4.1122 9.001350       5.438834  
1 1 1 2   2   25 o 90.302  3.0172 78827.30   5254.40   82136.25   7379.65   75424.91   7483.12   92.135  4.1582 88.271  4.4036 3.864281       6.056571  
1 1 1 2   2   26 o 54.924  2.4571 29187.04   2599.67   30751.54   3628.94   27537.79   3725.95   56.333  3.3508 53.278  3.6432 3.055019       4.949798  
1 1 1 2   2   27 o 57.252  2.4908 31710.42   2747.33   33648.17   3840.12   29678.69   3932.15   58.934  3.3883 55.316  3.7022 3.617622       5.018641  
1 1 1 2   3   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   3   1  o 144.363 5.8437 201568.50  16258.25  0.0000     0.0000    201568.50  16258.25  ?       ?      144.363 5.8437 0.000000       5.843683  
1 1 1 2   3   2  o 48.540  2.3657 22804.73   2210.96   24928.20   3137.90   20711.13   3115.76   50.707  3.2210 46.179  3.5203 4.528469       4.771482  
1 1 1 2   3   3  o 127.269 3.7708 156540.30  9257.74   132711.00  13126.54  180123.50  13058.57  117.089 5.8233 136.489 4.9624 -19.40000      7.650881  
1 1 1 2   3   4  o 75.132  2.7530 54579.55   3987.79   49181.20   5685.54   59806.82   5594.73   71.247  4.1501 78.613  3.6955 -7.366730      5.556992  
1 1 1 2   3   5  o 117.520 3.5461 133481.30  8039.01   124720.70  11429.72  142058.00  11308.99  113.530 5.2271 121.196 4.8415 -7.665840      7.124837  
1 1 1 2   3   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   3   7  o 109.333 3.3635 115534.10  7093.47   105149.80  10047.67  125852.60  10015.77  104.233 5.0061 114.074 4.5556 -9.840881      6.768660  
1 1 1 2   3   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   3   9  o 168.323 4.6218 273787.81  15009.79  285875.50  21249.89  261751.91  21204.28  171.944 6.4106 164.508 6.6883 7.436188       9.264407  
1 1 1 2   3   10 o 26.792  2.1312 6974.88    1093.61   7767.11    1529.52   6146.28    1564.25   28.218  2.8455 25.010  3.3205 3.207964       4.372970  
1 1 1 2   3   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   3   12 o 99.029  4.4645 94886.91   8516.14   0.0000     0.0000    94886.91   8516.14   ?       ?      99.029  4.4645 0.000000       4.464460  
1 1 1 2   3   13 o 97.882  3.1285 92607.54   5906.24   95884.09   8342.55   89315.01   8362.86   99.554  4.3497 96.069  4.5202 3.485374       6.273162  
1 1 1 2   3   14 o 96.573  3.1037 90148.00   5780.90   88636.52   8157.87   91672.57   8193.11   95.707  4.4257 97.338  4.3696 -1.631287      6.219363  
1 1 1 2   3   15 o 119.975 3.5737 139113.41  8271.02   141300.20  11682.58  136915.80  11711.44  120.864 5.0160 118.967 5.1094 1.897202       7.160011  
1 1 1 2   3   16 o 83.185  2.8565 66895.98   4582.06   66592.59   6466.30   67201.96   6493.81   82.946  4.0490 83.326  4.0475 -0.3796158     5.725100  
1 1 1 2   3   17 o 102.886 3.2308 102315.60  6411.53   104173.80  9046.58   100440.40  9088.09   103.769 4.5252 101.884 4.6310 1.884796       6.474805  
1 1 1 2   3   18 o 93.702  4.3396 84962.21   7831.47   0.0000     0.0000    84962.21   7831.47   ?       ?      93.702  4.3396 0.000000       4.339572  
1 1 1 2   3   19 o 39.152  3.1438 14896.65   2357.05   14896.65   2357.05   0.0000     0.0000    39.152  3.1438 ?       ?      0.000000       3.143792  
1 1 1 2   3   20 o 91.991  3.0314 81802.47   5378.05   89429.52   7578.93   74066.66   7632.78   96.150  4.0909 87.464  4.5343 8.685806       6.107016  
1 1 1 2   3   21 o 34.034  2.1929 11230.96   1433.64   11879.31   2017.41   10569.53   2037.67   34.945  3.0190 32.925  3.2468 2.019611       4.433528  
1 1 1 2   3   22 o 37.531  2.2340 13649.70   1611.87   15666.26   2260.10   11562.27   2299.48   40.172  2.9334 34.425  3.5077 5.747040       4.572634  
1 1 1 2   3   23 f 7.4536  2.2773 536.792    358.015   472.471    499.569   604.706    513.331   7.5866  2.7045 8.1911  2.7502 -0.6044927     3.857208  
1 1 1 2   3   24 o 14.494  2.3797 2081.93    643.022   1814.74    885.491   2380.02    935.292   13.450  3.4060 15.410  3.2455 -1.959842      4.704676  
1 1 1 2   3   25 o 41.940  2.3077 17036.11   1861.89   20323.76   2591.70   13529.60   2676.57   45.783  2.9469 37.241  3.7736 8.541737       4.787901  
1 1 1 2   3   26 o 14.239  2.4362 2013.12    645.858   1484.06    886.669   2611.11    942.662   12.272  3.5439 16.169  3.1320 -3.897081      4.729533  
1 1 1 2   4   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   4   1  o 150.935 4.3071 220156.20  12541.89  0.0000     0.0000    220156.20  12541.89  ?       ?      150.935 4.3071 0.000000       4.307138  
1 1 1 2   4   2  o 44.240  2.3071 18950.14   1964.27   21194.14   2785.69   16731.07   2770.17   46.747  3.1032 41.479  3.4905 5.267803       4.670534  
1 1 1 2   4   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   4   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   4   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   4   6  o 102.141 3.2539 100840.80  6410.20   91104.11   9137.88   110274.60  8994.61   97.010  4.8933 106.776 4.3712 -9.765953      6.561373  
1 1 1 2   4   7  o 108.618 3.3552 114028.60  7029.51   113647.90  9995.29   114401.10  9888.05   108.382 4.7872 108.744 4.7196 -0.3621826     6.722521  
1 1 1 2   4   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   4   9  o 252.717 9.3468 617536.31  45538.55  617536.31  45538.55  0.0000     0.0000    252.717 9.3468 ?       ?      0.000000       9.346820  
1 1 1 2   4   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   4   11 o 112.217 3.4209 121707.80  7404.86   104910.30  10485.91  138416.80  10458.27  104.103 5.2325 119.642 4.5345 -15.53923      6.923960  
1 1 1 2   4   12 o 78.154  2.7702 59053.74   4174.56   49024.25   5911.62   69029.85   5895.87   71.122  4.3244 84.473  3.6225 -13.35127      5.641213  
1 1 1 2   4   13 o 110.707 3.3872 118456.60  7233.37   110199.60  10237.14  126689.10  10221.93  106.713 4.9812 114.450 4.6343 -7.736473      6.803616  
1 1 1 2   4   14 o 94.771  3.0720 86817.53   5615.06   90046.81   7946.25   83596.95   7935.54   96.474  4.2757 92.940  4.4340 3.533745       6.159716  
1 1 1 2   4   15 o 14.317  2.2997 2029.17    614.301   2251.55    829.696   1759.35    913.902   15.008  2.9679 13.265  3.5126 1.743221       4.598554  
1 1 1 2   4   16 o 133.098 3.8564 171200.30  9902.00   175525.59  13998.42  166868.70  14008.67  134.717 5.3914 131.342 5.5353 3.375565       7.727028  
1 1 1 2   4   17 o 196.398 5.2737 372724.81  19984.16  378543.50  28254.29  366899.81  28269.45  197.858 7.4074 194.782 7.5293 3.075760       10.56225  
1 1 1 2   4   18 o 87.666  2.9466 74293.56   4981.48   70719.84   7030.05   77897.59   7059.80   85.473  4.2725 89.725  4.0850 -4.251823      5.911100  
1 1 1 2   4   19 f 44.940  3.2715 19604.75   2819.83   0.0000     0.0000    19604.75   2819.83   ?       ?      44.940  3.2715 0.000000       3.271480  
1 1 1 2   4   20 o 92.336  4.2952 82505.53   7638.20   82505.53   7638.20   0.0000     0.0000    92.336  4.2952 ?       ?      0.000000       4.295170  
1 1 1 2   4   21 o 35.582  2.2089 12272.55   1510.38   14832.55   2123.14   9649.57    2149.09   39.091  2.8316 31.406  3.6089 7.684999       4.587164  
1 1 1 2   4   22 o 126.967 3.7389 155796.59  9157.79   152589.70  12917.51  159037.00  12984.90  125.595 5.3379 128.229 5.2547 -2.634033      7.490299  
1 1 1 2   4   23 o 103.544 3.2687 103629.70  6528.17   102738.40  9197.24   104534.60  9267.62   103.045 4.6335 103.944 4.6284 -0.8989029     6.549160  
1 1 1 2   4   24 f 53.021  2.4259 27201.75   2477.41   24684.73   3480.61   29786.38   3527.03   50.433  3.5973 55.442  3.3092 -5.009010      4.887865  
1 1 1 2   4   25 o 53.931  2.4523 28143.16   2547.48   27837.11   3575.80   28458.59   3630.16   53.580  3.4745 54.176  3.4882 -0.5964088     4.923376  
1 1 1 2   4   26 o 31.459  2.2733 9606.07    1371.82   11052.78   1924.71   8112.32    1955.75   33.700  2.9883 28.761  3.5998 4.939589       4.678473  
1 1 1 2   5   0  o 59.061  2.4828 33741.33   2825.57   0.0000     0.0000    33741.33   2825.57   ?       ?      59.061  2.4828 0.000000       2.482836  
1 1 1 2   5   1  o 133.753 3.8948 172893.30  10049.76  0.0000     0.0000    172893.30  10049.76  ?       ?      133.753 3.8948 0.000000       3.894785  
1 1 1 2   5   2  o 188.208 5.0883 342289.91  18477.64  0.0000     0.0000    342289.91  18477.64  ?       ?      188.208 5.0883 0.000000       5.088349  
1 1 1 2   5   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   5   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   5   5  o 82.199  4.0242 65399.63   6368.73   0.0000     0.0000    65399.63   6368.73   ?       ?      82.199  4.0242 0.000000       4.024179  
1 1 1 2   5   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   5   7  o 189.453 7.2993 347092.59  26656.31  347092.59  26656.31  0.0000     0.0000    189.453 7.2993 ?       ?      0.000000       7.299328  
1 1 1 2   5   8  o 129.085 5.4019 161181.00  13436.70  161181.00  13436.70  0.0000     0.0000    129.085 5.4019 ?       ?      0.000000       5.401903  
1 1 1 2   5   9  o 319.034 11.583 984112.31  71244.30  0.0000     0.0000    984112.31  71244.30  ?       ?      319.034 11.583 0.000000       11.58258  
1 1 1 2   5   10 o 197.839 5.2986 378210.00  20225.93  398369.81  28669.97  358235.19  28538.05  202.984 7.3257 192.459 7.6937 10.52478       10.62349  
1 1 1 2   5   11 o 111.417 3.3983 119979.40  7303.53   133337.20  10376.00  106862.10  10282.13  117.421 4.5845 105.076 5.0820 12.34454       6.844317  
1 1 1 2   5   12 o 95.173  3.0898 87555.65   5671.53   81443.44   8059.76   93550.95   7982.32   91.726  4.5642 98.339  4.2129 -6.613342      6.211338  
1 1 1 2   5   13 o 12.233  2.3176 1492.98    527.468   1694.51    727.241   1269.29    766.186   12.989  2.9647 11.358  3.2986 1.630637       4.435164  
1 1 1 2   5   14 o 54.023  2.4053 28237.35   2503.13   24309.67   3548.00   32129.66   3531.99   50.039  3.6976 57.596  3.1878 -7.556732      4.882106  
1 1 1 2   5   15 o 191.298 5.1554 353618.09  19028.38  366271.00  26930.18  341002.69  26890.25  194.628 7.1771 187.776 7.4299 6.852783       10.33025  
1 1 1 2   5   16 o 168.855 4.6488 275523.81  15145.03  271462.00  21428.89  279577.50  21407.75  167.538 6.6361 170.032 6.5316 -2.493774      9.311284  
1 1 1 2   5   17 o 78.878  2.7975 60153.35   4254.64   58924.50   6018.49   61380.95   6015.44   78.015  4.0081 79.633  3.9236 -1.617950      5.608903  
1 1 1 2   5   18 o 30.605  2.1814 9090.24    1280.86   9895.09    1796.02   8257.18    1827.21   31.875  2.9511 29.054  3.3158 2.821436       4.438854  
1 1 1 2   5   19 o 60.073  2.5029 34906.66   2897.39   33004.97   4091.21   36820.14   4103.88   58.350  3.6489 61.654  3.4606 -3.303596      5.028921  
1 1 1 2   5   20 o 32.482  3.1429 10283.02   1946.88   0.0000     0.0000    10283.02   1946.88   ?       ?      32.482  3.1429 0.000000       3.142860  
1 1 1 2   5   21 o 36.118  3.1738 12693.54   2191.26   12693.54   2191.26   0.0000     0.0000    36.118  3.1738 ?       ?      0.000000       3.173778  
1 1 1 2   5   22 o 66.867  2.6254 43240.12   3383.71   45078.90   4778.89   41391.46   4791.70   68.229  3.6400 65.361  3.8127 2.868217       5.271268  
1 1 1 2   5   23 f 57.202  2.4948 31655.67   2749.41   35537.43   3879.16   27737.33   3897.40   60.574  3.3288 53.461  3.7997 7.113136       5.051608  
1 1 1 2   5   24 o 24.406  2.2621 5800.95    1054.05   4682.23    1486.82   6931.26    1494.50   21.722  3.6753 26.629  2.9559 -4.907001      4.716484  
1 1 1 2   5   25 o 26.632  2.2675 6898.52    1155.17   8664.15    1642.93   5172.21    1624.54   29.815  2.8895 22.836  3.8184 6.978781       4.788463  
1 1 1 2   6   0  f 174.252 6.7493 293633.91  22669.49  0.0000     0.0000    293633.91  22669.49  ?       ?      174.252 6.7493 0.000000       6.749261  
1 1 1 2   6   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   6   2  o 131.646 3.8476 167487.80  9771.38   0.0000     0.0000    167487.80  9771.38   ?       ?      131.646 3.8476 0.000000       3.847567  
1 1 1 2   6   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   6   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   6   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   6   6  o 60.505  3.6243 35476.60   4215.48   35476.60   4215.48   0.0000     0.0000    60.505  3.6243 ?       ?      0.000000       3.624260  
1 1 1 2   6   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   6   8  o 57.201  2.4743 31653.51   2726.83   25645.92   3928.73   37237.79   3787.78   51.381  3.9906 62.019  3.1730 -10.63786      5.098323  
1 1 1 2   6   9  o 149.174 4.2145 215046.80  12129.28  222364.30  17293.71  207962.00  17016.43  151.636 5.9169 146.631 6.0220 5.004837       8.442340  
1 1 1 2   6   10 o 103.115 3.2624 102772.40  6488.55   101613.40  9292.27   103875.40  9064.37   102.475 4.7080 103.619 4.5407 -1.144165      6.540895  
1 1 1 2   6   11 o 95.216  3.0996 87636.29   5692.14   89958.92   8133.17   85406.41   7969.13   96.422  4.3792 93.944  4.4048 2.477821       6.211202  
1 1 1 2   6   12 o 227.990 6.0136 502266.00  26454.80  509965.19  37497.24  494635.91  37328.80  229.655 8.4691 226.168 8.5618 3.486252       12.04290  
1 1 1 2   6   13 o 158.488 4.4306 242734.80  13547.74  232797.59  19223.50  252540.50  19095.92  155.137 6.4303 161.605 6.1298 -6.467041      8.883837  
1 1 1 2   6   14 o 49.422  2.3621 23639.25   2248.01   24550.64   3207.46   22759.31   3151.62   50.314  3.3195 48.430  3.3911 1.883598       4.745391  
1 1 1 2   6   15 o 61.549  2.5264 36641.07   2996.55   39245.64   4270.30   34114.42   4205.95   63.657  3.4869 59.324  3.6894 4.332802       5.076478  
1 1 1 2   6   16 o 36.415  2.2336 12852.78   1563.24   12995.03   2223.18   12713.67   2198.54   36.547  3.1816 36.146  3.1820 0.4008751      4.499712  
1 1 1 2   6   17 o 59.249  2.5039 33957.83   2858.63   34126.55   4059.59   33791.88   4026.04   59.343  3.5586 59.051  3.5467 0.2920303      5.024281  
1 1 1 2   6   18 o 59.351  2.5063 34074.15   2866.24   35560.43   4070.24   32612.10   4036.93   60.585  3.4936 58.002  3.6220 2.582478       5.032318  
1 1 1 2   6   19 o 30.740  2.2070 9171.29    1301.49   11496.37   1844.75   6867.12    1836.44   34.391  2.8018 26.411  3.7020 7.980007       4.642759  
1 1 1 2   6   20 o 15.836  2.3727 2475.47    703.331   3080.42    942.346   1714.67    1056.78   17.635  2.8652 13.223  3.8836 4.412009       4.826138  
1 1 1 2   6   21 o 34.734  3.2068 11748.75   2126.79   0.0000     0.0000    11748.75   2126.79   ?       ?      34.734  3.2068 0.000000       3.206793  
1 1 1 2   6   22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   6   23 o 22.375  2.2857 4884.59    973.782   6007.52    1383.42   3781.81    1370.94   24.768  2.9501 19.457  3.7847 5.310495       4.798672  
1 1 1 2   6   24 o 55.861  2.5081 30192.07   2698.81   31420.58   3816.39   28963.17   3817.00   56.937  3.4875 54.647  3.6375 2.290337       5.039303  
1 1 1 2   7   0  o 129.626 3.8013 162389.80  9505.76   162516.00  13567.95  162268.09  13321.79  129.619 5.4323 129.523 5.3372 0.9515381E-01  7.615481  
1 1 1 2   7   1  o 188.054 5.1012 341730.81  18509.19  0.0000     0.0000    341730.81  18509.19  ?       ?      188.054 5.1012 0.000000       5.101248  
1 1 1 2   7   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   7   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   7   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   7   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   7   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   7   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   7   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   7   9  o 175.763 4.8162 298526.19  16332.50  301570.09  23227.78  295549.41  22969.65  176.592 6.8238 174.818 6.8167 1.774063       9.645268  
1 1 1 2   7   10 o 153.718 4.3225 228346.50  12819.16  230852.41  18240.79  225901.09  18019.32  154.499 6.1256 152.831 6.1175 1.668152       8.657201  
1 1 1 2   7   11 o 213.658 5.6747 441106.19  23394.05  459052.19  33212.85  423435.69  32956.99  217.894 7.9059 209.249 8.1713 8.645325       11.36984  
1 1 1 2   7   12 o 96.799  3.1559 90573.60   5891.74   91103.45   8446.33   90071.47   8222.54   97.028  4.5200 96.480  4.4248 0.5478973      6.325296  
1 1 1 2   7   13 o 79.642  2.8566 61325.26   4386.49   56571.27   6299.31   65800.46   6111.82   76.422  4.2854 82.460  3.8486 -6.038124      5.759858  
1 1 1 2   7   14 o 165.638 4.5916 265127.31  14673.42  273548.31  20858.85  256877.70  20645.51  168.190 6.4337 162.971 6.5732 5.218781       9.197822  
1 1 1 2   7   15 o 75.497  2.7735 55111.84   4036.92   55479.41   5779.97   54761.76   5640.72   75.696  3.9678 75.207  3.8970 0.4888229      5.561456  
1 1 1 2   7   16 o 97.021  3.1604 90990.16   5913.75   91715.47   8429.98   90287.36   8298.18   97.355  4.4959 96.594  4.4604 0.7609253      6.333097  
1 1 1 2   7   17 o 15.316  2.2926 2315.29    657.275   1926.64    939.471   2687.91    919.892   13.859  3.5077 16.427  3.0107 -2.568044      4.622540  
1 1 1 2   7   18 o 18.644  2.2505 3405.30    793.943   3441.88    1118.94   3368.22    1126.71   18.612  3.2300 18.399  3.2918 0.2135792      4.611865  
1 1 1 2   7   19 o 49.992  2.4248 24188.82   2334.04   25438.94   3322.01   22970.08   3280.04   51.216  3.3775 48.646  3.5151 2.569820       4.874775  
1 1 1 2   7   20 o 51.248  2.4494 25417.79   2417.19   27420.84   3433.48   23449.52   3403.55   53.183  3.3601 49.147  3.6112 4.036205       4.932639  
1 1 1 2   7   21 o 16.545  2.3977 2698.25    743.794   4178.92    1054.89   1234.34    1048.90   20.626  2.7141 11.705  3.9313 8.920982       4.777188  
1 1 1 2   7   22 o 61.828  2.6021 36977.52   3100.02   39963.40   4408.44   34056.71   4360.13   64.234  3.5678 59.265  3.8301 4.968876       5.234373  
1 1 1 2   7   23 o 11.713  3.4028 1349.70    815.232   0.0000     0.0000    1349.70    815.232   ?       ?      11.713  3.4028 0.000000       3.402833  
1 1 1 2   7   24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   8   0  o 283.483 10.364 777021.00  56644.64  0.0000     0.0000    777021.00  56644.64  ?       ?      283.483 10.364 0.000000       10.36417  
1 1 1 2   8   1  o 250.112 9.2340 604866.62  44525.25  0.0000     0.0000    604866.62  44525.25  ?       ?      250.112 9.2340 0.000000       9.233975  
1 1 1 2   8   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   8   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   8   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   8   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   8   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   8   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   8   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   8   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   8   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   8   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   8   12 o 166.162 6.5097 267009.69  20848.69  0.0000     0.0000    267009.69  20848.69  ?       ?      166.162 6.5097 0.000000       6.509678  
1 1 1 2   8   13 o 236.144 6.2361 538835.38  28414.64  523871.09  40274.36  553666.62  40094.98  232.750 8.9769 239.298 8.6905 -6.547531      12.49434  
1 1 1 2   8   14 o 195.535 5.2842 369457.19  19935.66  368300.81  28274.63  370600.31  28112.62  195.155 7.5162 195.767 7.4495 -0.6116943     10.58246  
1 1 1 2   8   15 o 65.350  2.6312 41304.11   3313.92   40640.32   4743.98   41936.73   4631.23   64.763  3.8098 65.800  3.6589 -1.036942      5.282298  
1 1 1 2   8   16 o 44.354  2.3598 19050.25   2014.11   19139.09   2891.58   18966.53   2807.08   44.391  3.3988 44.195  3.3130 0.1952248      4.746359  
1 1 1 2   8   17 o 98.772  3.2201 94302.88   6134.17   95311.14   8745.93   93326.66   8605.83   99.246  4.5755 98.206  4.5500 1.039673       6.452678  
1 1 1 2   8   18 o 41.956  2.3571 17050.86   1902.12   19995.36   2728.26   14265.92   2653.31   45.398  3.1311 38.265  3.6341 7.132889       4.796893  
1 1 1 2   8   19 o 45.311  2.4030 19880.19   2095.22   20856.11   3001.06   18952.15   2926.52   46.352  3.3757 44.167  3.4586 2.184551       4.832910  
1 1 1 2   8   20 o 65.941  2.6742 42056.23   3398.50   42180.80   4854.50   41936.50   4759.33   65.982  3.8261 65.794  3.7613 0.1882629      5.365295  
1 1 1 2   8   21 o 66.249  2.6770 42449.45   3418.00   49914.42   4875.71   35235.88   4792.90   71.811  3.5265 60.265  4.1433 11.54536       5.440934  
1 1 1 2   8   22 o 67.401  2.7099 43937.90   3520.22   42248.52   5010.93   45584.05   4946.38   66.028  3.9477 68.606  3.7476 -2.577164      5.443231  
1 1 1 2   8   23 o 26.731  2.3475 6952.71    1199.53   6725.03    1681.65   7188.54    1711.52   26.170  3.4083 27.079  3.3437 -0.9094257     4.774603  
1 1 1 2   9   0  o 224.038 5.8901 485000.81  25462.06  509447.50  36185.11  461024.81  35835.02  229.549 8.1756 218.339 8.5149 11.20906       11.80440  
1 1 1 2   9   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   9   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   9   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   9   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   9   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   9   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   9   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   9   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   9   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   9   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   9   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   9   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   9   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   9   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   9   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   9   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   9   17 o 97.470  3.2173 91836.59   6047.79   84909.97   8574.66   98693.23   8531.24   93.653  4.7565 101.003 4.3841 -7.350540      6.468793  
1 1 1 2   9   18 o 7.1800  2.6600 381.824    489.705   381.824    489.705   0.0000     0.0000    7.1800  2.6600 ?       ?      0.000000       2.659990  
1 1 1 2   9   19 o 102.862 3.3250 102272.50  6596.41   97212.74   9336.29   107316.00  9321.20   100.220 4.8381 105.322 4.5938 -5.101692      6.671557  
1 1 1 2   9   20 o 29.599  2.3250 8511.96    1318.37   9404.92    1856.05   7602.66    1872.98   31.051  3.1382 27.832  3.5664 3.218178       4.750576  
1 1 1 2   9   21 o 38.968  3.3858 14773.52   2522.75   14773.52   2522.75   0.0000     0.0000    38.968  3.3858 ?       ?      0.000000       3.385821  
1 1 1 2   9   22 o 32.369  3.3473 10225.52   2062.32   10225.52   2062.32   0.0000     0.0000    32.369  3.3473 ?       ?      0.000000       3.347321  
1 1 1 2   10  0  o 115.840 5.0356 129819.40  11238.32  129819.40  11238.32  0.0000     0.0000    115.840 5.0356 ?       ?      0.000000       5.035590  
1 1 1 2   10  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   10  2  o 292.296 10.678 826085.88  60173.88  0.0000     0.0000    826085.88  60173.88  ?       ?      292.296 10.678 0.000000       10.67790  
1 1 1 2   10  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   10  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   10  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   10  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   10  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   10  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   10  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   10  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   10  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   10  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   10  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   10  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   10  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   10  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   10  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   10  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   10  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   10  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   10  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   11  0  o 146.838 5.8632 208528.80  16593.18  0.0000     0.0000    208528.80  16593.18  ?       ?      146.838 5.8632 0.000000       5.863227  
1 1 1 2   11  1  o 130.969 3.8189 165771.20  9648.79   0.0000     0.0000    165771.20  9648.79   ?       ?      130.969 3.8189 0.000000       3.818889  
1 1 1 2   11  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   11  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   11  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   11  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   11  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   11  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   11  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   11  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   11  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   11  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   11  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   11  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   11  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   11  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   11  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   11  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   11  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   11  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   11  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   12  0  o 29.178  3.0385 8309.87    1687.12   0.0000     0.0000    8309.87    1687.12   ?       ?      29.178  3.0385 0.000000       3.038533  
1 1 1 2   12  1  o 89.634  2.9891 77665.09   5167.02   0.0000     0.0000    77665.09   5167.02   ?       ?      89.634  2.9891 0.000000       2.989143  
1 1 1 2   12  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   12  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   12  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   12  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   12  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   12  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   12  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   12  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   12  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   12  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   12  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   12  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   12  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   12  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   12  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   12  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   12  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   12  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   13  0  o 37.609  3.1242 13752.31   2248.68   0.0000     0.0000    13752.31   2248.68   ?       ?      37.609  3.1242 0.000000       3.124203  
1 1 1 2   13  1  o 56.825  2.4564 31238.01   2689.24   0.0000     0.0000    31238.01   2689.24   ?       ?      56.825  2.4564 0.000000       2.456352  
1 1 1 2   13  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   13  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   13  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   13  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   13  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   13  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   13  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   13  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   13  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   13  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   13  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   13  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   13  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   13  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   13  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   13  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   13  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   14  0  o 66.112  2.5910 42269.11   3301.68   0.0000     0.0000    42269.11   3301.68   ?       ?      66.112  2.5910 0.000000       2.591010  
1 1 1 2   14  1  o 89.201  3.0053 76919.34   5169.75   0.0000     0.0000    76919.34   5169.75   ?       ?      89.201  3.0053 0.000000       3.005305  
1 1 1 2   14  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   14  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   14  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   14  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   14  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   14  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   14  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   14  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   14  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   14  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   14  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   14  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   14  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   14  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   14  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   14  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   15  0  o 128.416 3.7749 159371.41  9351.56   0.0000     0.0000    159371.41  9351.56   ?       ?      128.416 3.7749 0.000000       3.774925  
1 1 1 2   15  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   15  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   15  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   15  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   15  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   15  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   15  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   15  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   15  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   15  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   15  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   15  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   15  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   15  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   15  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   15  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   16  0  f 104.497 3.2960 105546.00  6643.27   0.0000     0.0000    105546.00  6643.27   ?       ?      104.497 3.2960 0.000000       3.296026  
1 1 1 2   16  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   16  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   16  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   16  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   16  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   16  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   16  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   16  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   16  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   16  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   16  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   16  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   16  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   16  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   16  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   17  0  o 43.190  3.2873 18116.31   2721.25   0.0000     0.0000    18116.31   2721.25   ?       ?      43.190  3.2873 0.000000       3.287255  
1 1 1 2   17  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   17  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   17  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   17  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   17  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   17  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   17  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   17  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   17  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   17  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   17  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   17  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   17  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   17  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   18  0  o 126.541 5.3075 154891.80  12941.51  0.0000     0.0000    154891.80  12941.51  ?       ?      126.541 5.3075 0.000000       5.307476  
1 1 1 2   18  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   18  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   18  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   18  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   18  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   18  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   18  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   18  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   18  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   18  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   18  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   18  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   19  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   19  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   19  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   19  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   19  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   19  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   19  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   19  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   19  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   19  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   19  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   19  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   20  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   20  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   20  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   20  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   20  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   20  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   20  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   20  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   20  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   20  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   20  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   21  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   21  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   21  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   21  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   21  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   21  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   21  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   21  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   21  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   22  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   22  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   22  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   22  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   22  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   22  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   22  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   23  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   23  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   23  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   23  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   23  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   24  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   24  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   24  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 2   25  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -29 10 o 19.649  2.9594 3811.75    1088.17   3680.21    1465.05   3973.62    1625.20   19.158  4.0846 19.900  4.3506 -0.7412300     5.967493  
1 1 1 3   -29 11 o 30.151  2.4972 8838.17    1441.02   7040.56    2056.97   10570.68   2019.38   26.690  4.1234 32.930  3.2163 -6.239521      5.229462  
1 1 1 3   -29 12 o 19.744  2.8016 3839.67    1038.30   3437.82    1475.86   4233.48    1461.00   18.501  4.2239 20.611  3.8108 -2.110415      5.688929  
1 1 1 3   -29 13 o 31.444  2.4312 9604.13    1464.86   8014.96    2096.29   11120.67   2047.82   28.546  3.9049 33.787  3.1756 -5.241806      5.033128  
1 1 1 3   -28 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -28 5  o 17.763  2.4072 3102.54    804.548   4243.51    1178.43   2106.40    1101.10   20.745  3.0309 14.517  3.8609 6.227919       4.908437  
1 1 1 3   -28 6  o 13.825  2.6764 1908.92    688.773   2411.80    1088.34   1572.93    889.588   15.494  3.6902 12.590  3.5216 2.904291       5.100942  
1 1 1 3   -28 7  o 32.427  2.3659 10207.53   1471.44   10245.96   2131.84   10172.57   2033.49   32.390  3.4617 32.289  3.3078 0.1014099      4.788024  
1 1 1 3   -28 8  o 17.872  2.8458 3160.87    949.284   2803.53    1336.60   3524.58    1348.46   16.712  4.1583 18.762  3.8507 -2.050596      5.667358  
1 1 1 3   -28 9  o 33.470  2.4455 10874.99   1569.84   9985.68    2160.80   11869.08   2284.55   31.960  3.5613 34.891  3.4349 -2.930845      4.947897  
1 1 1 3   -28 10 o 38.805  2.4124 14596.28   1798.92   12030.14   2583.55   17011.27   2506.31   35.083  3.8778 41.857  3.1231 -6.773331      4.979084  
1 1 1 3   -28 11 o 11.090  3.4069 1185.31    799.920   760.279    1260.44   1471.94    1035.08   10.983  4.2227 12.418  3.8856 -1.434418      5.738395  
1 1 1 3   -28 12 o 32.572  2.3314 10297.08   1456.82   11281.55   2160.96   9476.89    1972.43   34.018  3.3320 31.151  3.3304 2.867672       4.711004  
1 1 1 3   -28 13 o 13.764  3.8482 1880.12    1062.51   1880.12    1062.51   0.0000     0.0000    13.764  3.8482 ?       ?      0.000000       3.848219  
1 1 1 3   -28 14 o 21.070  2.2932 4337.67    918.091   3335.95    1291.81   5360.02    1305.04   18.249  3.7895 23.374  2.9571 -5.125326      4.806781  
1 1 1 3   -28 15 o 9.7745  3.0468 913.934    637.061   824.102    1087.39   960.882    786.096   10.636  3.9593 10.259  3.4025 0.3775587      5.220443  
1 1 1 3   -28 16 o 5.1687  2.3033 -192.9681  465.256   -307.1580  911.236   -152.7036  541.101   7.3646  3.2558 5.7485  2.5263 1.616090       4.120964  
1 1 1 3   -28 17 o 9.5132  3.0587 848.761    637.628   794.917    1084.95   877.171    788.092   10.552  3.9495 9.9721  3.4072 0.5798597      5.216108  
1 1 1 3   -28 18 o 8.2704  2.9749 550.365    605.882   550.809    1060.26   550.150    738.305   9.8508  3.8492 8.7340  3.2603 1.116854       5.044353  
1 1 1 3   -28 19 o 42.123  2.0144 17172.24   1633.90   20918.00   2857.53   15352.70   1991.59   46.433  3.2063 39.789  2.6062 6.644066       4.131919  
1 1 1 3   -27 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -27 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -27 2  o 3.3404  1.5303 -160.9931  222.780   -67.1009   301.085   -274.5919  331.178   4.3487  1.8985 3.9819  1.8392 0.3668370      2.643315  
1 1 1 3   -27 3  o 15.448  2.6378 2369.18    758.715   2734.82    1188.43   2117.62    985.743   16.500  3.8070 14.521  3.5463 1.979255       5.202840  
1 1 1 3   -27 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -27 5  o 6.7081  2.5082 322.537    437.331   81.200     733.006   455.927    544.949   7.3650  3.0798 7.6921  2.8135 -0.3271418     4.171443  
1 1 1 3   -27 6  o 19.132  2.6258 3600.62    944.595   4595.23    1332.27   2595.20    1339.48   21.567  3.3038 16.107  4.2466 5.459784       5.380384  
1 1 1 3   -27 7  o 14.137  3.0126 2003.90    797.321   850.596    1076.50   3405.40    1186.70   10.676  3.9459 18.481  3.4518 -7.805545      5.242615  
1 1 1 3   -27 8  o 6.4449  2.6684 96.621     542.422   -74.6291   710.863   335.298    839.219   6.8746  2.9592 8.4902  3.3907 -1.615567      4.500438  
1 1 1 3   -27 9  o 24.746  2.4207 5969.46    1142.05   5054.54    1614.12   6886.60    1616.08   22.565  3.8414 26.511  3.2227 -3.945211      5.014216  
1 1 1 3   -27 10 o 22.017  2.5360 4742.83    1058.62   6396.98    1694.34   3683.60    1355.83   25.496  3.5362 19.197  3.7918 6.299286       5.184848  
1 1 1 3   -27 11 o 31.667  2.3137 9734.48    1405.17   11234.52   2084.38   8484.84    1902.48   33.958  3.2168 29.446  3.4083 4.511175       4.686603  
1 1 1 3   -27 12 o 8.9684  2.8483 760.819    554.241   1260.22    870.630   420.526    718.677   11.466  3.5599 8.2536  3.1845 3.212060       4.776414  
1 1 1 3   -27 13 o 23.404  2.2384 5337.46    999.410   4940.57    1418.26   5728.94    1408.55   22.367  3.3894 24.161  3.0893 -1.793907      4.586006  
1 1 1 3   -27 14 o 24.601  2.2321 5892.22    1048.94   5122.72    1486.45   6655.48    1480.42   22.770  3.4914 26.083  2.9932 -3.312117      4.598856  
1 1 1 3   -27 15 o 38.082  1.5214 14025.78   1116.67   13706.99   1576.49   14346.78   1581.95   37.613  2.1796 38.487  2.1368 -0.8730927     3.052321  
1 1 1 3   -27 16 o 10.100  3.2420 957.872    716.565   1844.47    1122.34   347.784    931.017   13.700  3.9962 8.8817  3.5631 4.818581       5.354024  
1 1 1 3   -27 17 o 42.935  2.3763 17854.90   1962.68   18650.30   2823.07   17110.78   2730.54   43.820  3.3616 41.958  3.3989 1.861645       4.780485  
1 1 1 3   -27 18 o 18.109  2.7711 3239.59    938.328   3108.36    1409.62   3344.01    1257.39   17.590  4.2065 18.282  3.6888 -0.6918545     5.594759  
1 1 1 3   -27 19 o 37.436  2.3623 13586.15   1699.17   13155.47   2448.50   13986.23   2359.93   36.745  3.4923 37.919  3.2541 -1.173820      4.773399  
1 1 1 3   -27 20 o 13.068  3.2308 1714.73    810.709   2368.79    1243.89   1231.73    1068.93   15.397  4.1075 11.738  3.9687 3.659133       5.711602  
1 1 1 3   -27 21 o 24.218  2.5126 5724.27    1158.09   6206.05    1702.28   5309.16    1580.11   25.094  3.6169 23.167  3.6526 1.927082       5.140337  
1 1 1 3   -26 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -26 1  o 30.828  2.3004 9227.97    1359.69   11487.52   1942.01   7055.27    1904.32   34.365  2.9549 26.765  3.7901 7.599588       4.805836  
1 1 1 3   -26 2  o 6.3352  2.2874 320.015    358.623   230.979    484.158   428.251    533.810   6.5821  2.5924 7.5423  2.7802 -0.9602532     3.801324  
1 1 1 3   -26 3  o 12.688  2.9011 1617.02    695.351   2899.54    1160.84   899.326    868.382   17.004  3.6446 10.250  3.5732 6.753876       5.104016  
1 1 1 3   -26 4  o 9.5544  3.4038 750.361    791.210   750.361    791.210   0.0000     0.0000    9.5544  3.4038 ?       ?      0.000000       3.403831  
1 1 1 3   -26 5  o 17.981  2.7588 3194.61    927.468   2758.71    1259.14   3711.64    1371.30   16.571  3.9838 19.268  3.8203 -2.696344      5.519524  
1 1 1 3   -26 6  o 50.014  2.4389 24211.08   2348.53   22657.53   3349.46   25713.49   3293.87   48.305  3.6167 51.496  3.3299 -3.191071      4.916232  
1 1 1 3   -26 7  o 18.554  3.6508 3440.52    1261.52   3440.52    1261.52   0.0000     0.0000    18.554  3.6508 ?       ?      0.000000       3.650778  
1 1 1 3   -26 8  o 39.944  2.2989 15457.77   1765.90   17453.52   2560.77   13648.14   2438.45   42.398  3.1500 37.441  3.4098 4.957455       4.642094  
1 1 1 3   -26 9  o 43.349  2.3524 18198.32   1961.98   20449.68   2848.70   16166.73   2706.09   45.906  3.2340 40.770  3.4699 5.135574       4.743258  
1 1 1 3   -26 10 o 24.446  2.3805 5825.34    1109.63   6504.73    1656.84   5272.76    1494.23   25.729  3.4190 23.114  3.4532 2.615082       4.859428  
1 1 1 3   -26 11 o 25.281  2.2800 6221.64    1101.21   7113.56    1621.77   5458.58    1500.05   26.956  3.1763 23.534  3.3989 3.422081       4.652021  
1 1 1 3   -26 12 o 8.7311  2.6496 738.758    485.745   632.467    724.306   825.635    654.830   8.9566  3.2484 9.4606  3.1040 -0.5039721     4.493020  
1 1 1 3   -26 13 o 10.807  2.6111 1173.20    538.801   979.610    759.560   1369.29    764.424   10.268  3.3414 11.738  3.2575 -1.469767      4.666477  
1 1 1 3   -26 14 o 7.8988  2.5742 578.910    450.733   475.685    630.601   686.732    644.492   8.0919  3.0146 8.9024  3.0797 -0.8104963     4.309566  
1 1 1 3   -26 15 o 54.562  2.4404 28803.47   2564.97   30668.27   3676.36   27034.78   3580.37   56.254  3.3999 52.795  3.5319 3.459064       4.902442  
1 1 1 3   -26 16 o 13.258  2.9886 1765.12    746.841   2575.13    1282.53   1349.53    918.668   16.029  4.1206 11.845  3.6533 4.184063       5.506913  
1 1 1 3   -26 17 o 9.3509  3.2723 743.635    728.683   1123.66    1250.78   548.386    896.543   11.851  4.2728 9.2844  3.5634 2.566265       5.563682  
1 1 1 3   -26 18 o 49.238  2.4202 23466.43   2294.30   24292.67   3284.07   22678.71   3206.59   50.041  3.4188 48.339  3.4577 1.701683       4.862508  
1 1 1 3   -26 19 o 9.1370  3.2708 679.138    731.467   926.494    1278.05   558.645    892.008   11.429  4.2847 9.2973  3.5579 2.131314       5.569348  
1 1 1 3   -26 20 o 17.994  2.7773 3199.80    934.088   2621.57    1402.61   3660.64    1252.16   16.210  4.3783 19.170  3.5116 -2.960550      5.612561  
1 1 1 3   -26 21 o 8.1975  3.0778 473.939    659.956   312.005    1056.60   577.528    845.077   9.2705  3.7682 9.1896  3.4757 0.8092499E-01  5.126403  
1 1 1 3   -26 22 o 14.645  3.1283 2150.56    857.868   2077.38    1331.46   2202.50    1121.74   14.605  4.3768 14.832  3.8744 -0.2277374     5.845276  
1 1 1 3   -26 23 o 26.248  2.2076 6699.76    1108.70   6947.56    1541.85   6434.44    1595.39   26.650  3.0508 25.602  3.3036 1.047419       4.496830  
1 1 1 3   -25 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -25 1  o 49.496  2.4237 23712.81   2309.73   22722.72   3287.30   24678.18   3246.00   48.380  3.5429 50.443  3.3511 -2.062599      4.876702  
1 1 1 3   -25 2  o 35.464  2.3384 12197.30   1592.64   16188.48   2341.41   8760.54    2172.70   40.836  2.9897 29.873  3.8559 10.96257       4.879152  
1 1 1 3   -25 3  o 20.056  2.5617 3947.41    969.591   6202.19    1549.99   2497.89    1242.77   25.132  3.2710 15.786  4.0552 9.345999       5.210028  
1 1 1 3   -25 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -25 5  o 23.727  2.3731 5490.52    1072.83   4335.35    1517.44   6645.00    1516.99   20.850  3.9122 26.052  3.0743 -5.202038      4.975574  
1 1 1 3   -25 6  o 44.312  3.4456 19075.13   2925.44   19075.13   2925.44   0.0000     0.0000    44.312  3.4456 ?       ?      0.000000       3.445568  
1 1 1 3   -25 7  f 12.914  2.8548 1673.96    693.028   2610.11    1080.79   1020.28    903.137   16.126  3.5654 10.724  3.6478 5.401965       5.100810  
1 1 1 3   -25 8  o 31.900  2.2880 9876.44    1400.17   13690.66   2078.20   6705.77    1894.78   37.543  2.8885 26.068  3.8820 11.47512       4.838737  
1 1 1 3   -25 9  o 19.479  2.4440 3721.31    899.172   5076.72    1402.83   2776.12    1171.46   22.693  3.2974 16.627  3.7392 6.065594       4.985416  
1 1 1 3   -25 10 o 6.6609  2.5036 311.531    436.955   480.073    743.106   222.460    540.216   8.5311  3.2516 6.8338  2.7233 1.697247       4.241416  
1 1 1 3   -25 11 o 47.946  2.3418 22250.62   2161.78   21029.43   3092.13   23418.17   3023.45   46.539  3.4653 49.142  3.2033 -2.603760      4.719028  
1 1 1 3   -25 12 o 23.357  2.2132 5315.21    986.399   5005.08    1407.36   5614.65    1382.92   22.524  3.3362 23.918  3.0642 -1.394871      4.529848  
1 1 1 3   -25 13 o 72.961  2.6960 51472.05   3792.16   46874.34   5394.31   55964.32   5332.08   69.557  4.0330 76.043  3.6414 -6.486153      5.433741  
1 1 1 3   -25 14 o 9.3464  2.8154 849.112    549.895   1792.89    971.026   403.552    667.188   13.412  3.6515 7.9946  3.0726 5.417383       4.772249  
1 1 1 3   -25 15 f 43.410  2.3561 18250.09   1967.85   21099.73   2874.49   15736.52   2699.67   46.635  3.2113 40.217  3.5111 6.418308       4.758193  
1 1 1 3   -25 16 o 9.7104  2.9183 917.362    591.296   434.672    1117.99   1104.82    696.716   9.7718  3.9098 10.635  3.1611 -0.8631401     5.027838  
1 1 1 3   -25 17 o 34.512  2.3197 11552.96   1537.11   14043.20   2264.87   9426.50    2092.92   38.009  3.1128 31.042  3.5553 6.966822       4.725408  
1 1 1 3   -25 18 o 26.321  2.4415 6747.43    1226.94   8068.44    1797.62   5595.32    1678.78   28.717  3.3013 23.779  3.7823 4.938717       5.020401  
1 1 1 3   -25 19 o 50.354  2.1151 24525.93   2052.25   26600.76   3312.03   23232.82   2614.70   52.383  3.2906 48.973  2.7760 3.410454       4.305120  
1 1 1 3   -25 20 o 10.340  3.2776 1012.58    734.212   1597.10    1148.49   608.584    954.800   12.972  4.0977 9.6477  3.6837 3.324047       5.510068  
1 1 1 3   -25 21 o 19.846  2.6695 3871.60    997.180   3853.75    1485.34   3886.25    1345.46   19.616  4.0550 19.746  3.6631 -0.1300716     5.464523  
1 1 1 3   -25 22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -25 23 o 27.845  3.4804 7603.83    1830.83   0.0000     0.0000    7603.83    1830.83   ?       ?      27.845  3.4804 0.000000       3.480386  
1 1 1 3   -25 24 o 7.4347  3.0916 109.268    732.559   202.077    1254.63   61.260     902.349   9.7592  4.0510 8.0837  3.4011 1.675467       5.289428  
1 1 1 3   -24 0  o 10.885  3.4013 1131.81    793.395   1131.81    793.395   0.0000     0.0000    10.885  3.4013 ?       ?      0.000000       3.401279  
1 1 1 3   -24 1  o 25.344  2.2308 6250.17    1080.69   5904.43    1547.08   6579.64    1510.25   24.500  3.3581 25.922  3.0768 -1.421942      4.554484  
1 1 1 3   -24 2  o 40.305  2.3654 15740.44   1833.10   19760.97   2707.39   12337.17   2490.91   45.130  3.1257 35.554  3.6809 9.575615       4.828990  
1 1 1 3   -24 3  o 40.932  2.3524 16231.32   1851.69   19556.75   2730.98   13401.67   2519.19   44.892  3.1705 37.084  3.5613 7.807938       4.768107  
1 1 1 3   -24 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -24 5  o 48.613  2.3729 22873.97   2221.03   27686.53   3216.42   18487.67   3070.67   53.455  3.1294 43.601  3.6811 9.854134       4.831488  
1 1 1 3   -24 6  o 32.031  3.3811 10017.48   2059.97   10017.48   2059.97   0.0000     0.0000    32.031  3.3811 ?       ?      0.000000       3.381063  
1 1 1 3   -24 7  f 55.060  2.4340 29330.62   2581.79   38711.66   3734.98   20746.50   3572.82   63.243  3.0672 46.175  4.0474 17.06739       5.078345  
1 1 1 3   -24 8  o 59.451  2.4956 34188.93   2858.87   44631.00   4132.13   24601.13   3959.50   67.912  3.1593 50.307  4.1113 17.60496       5.184964  
1 1 1 3   -24 9  o 36.706  2.2526 13058.63   1589.08   15655.50   2314.15   10741.59   2185.91   40.153  3.0061 33.173  3.4631 6.980476       4.585790  
1 1 1 3   -24 10 o 28.353  2.1942 7809.07    1192.10   6465.51    1708.86   9082.72    1663.81   25.633  3.5470 30.536  2.8544 -4.903393      4.552888  
1 1 1 3   -24 11 o 4.3677  1.9107 -73.7908   306.336   -337.6429  425.618   209.802    441.253   4.5482  2.0952 6.2810  2.4745 -1.732776      3.242361  
1 1 1 3   -24 12 o 42.273  2.3337 17308.29   1897.82   14723.25   2708.61   19801.17   2659.89   38.877  3.6503 45.180  3.0667 -6.302826      4.767533  
1 1 1 3   -24 13 o 40.388  2.3584 15804.21   1831.49   18390.28   2653.12   13450.02   2531.39   43.525  3.1783 37.150  3.5723 6.374725       4.781496  
1 1 1 3   -24 14 f 89.701  2.9961 77781.12   5182.83   84396.85   7371.40   71313.23   7288.57   93.400  4.0967 85.825  4.4123 7.575142       6.020863  
1 1 1 3   -24 15 o 10.865  3.3508 1135.44    772.840   1323.28    1285.52   1029.13    967.132   12.450  4.3471 10.901  3.7726 1.548816       5.755811  
1 1 1 3   -24 16 o 36.346  2.3537 12809.46   1643.20   12673.66   2373.83   12934.39   2276.86   36.064  3.4504 36.453  3.2689 -0.3891716     4.753014  
1 1 1 3   -24 17 o 47.287  2.3999 21646.74   2184.47   21902.39   3127.90   21403.33   3052.11   47.502  3.4328 46.958  3.3883 0.5439377      4.823376  
1 1 1 3   -24 18 o 8.1349  3.1067 432.241    679.211   534.810    1047.43   357.816    892.228   9.7679  3.8232 8.7577  3.4966 1.010204       5.181020  
1 1 1 3   -24 19 o 28.819  2.1565 8064.47    1191.52   9028.46    1573.18   6767.41    1824.82   30.458  2.7025 26.214  3.7080 4.244162       4.588349  
1 1 1 3   -24 20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -24 21 o 11.068  3.8938 1032.16    1032.69   0.0000     0.0000    1032.16    1032.69   ?       ?      11.068  3.8938 0.000000       3.893836  
1 1 1 3   -24 22 o 36.399  2.3803 12848.22   1664.06   14271.48   2373.36   11471.99   2333.81   38.308  3.2384 34.282  3.5777 4.025791       4.825644  
1 1 1 3   -24 23 f 11.327  3.3652 1253.46    789.749   912.382    1167.20   1541.46    1072.54   11.091  4.1070 12.691  3.9529 -1.600615      5.700280  
1 1 1 3   -24 24 o 19.164  2.8084 3621.84    1008.56   3974.20    1459.35   3299.68    1395.43   19.940  3.9294 18.127  4.0844 1.813280       5.667660  
1 1 1 3   -24 25 o 13.307  3.3110 1777.57    847.450   2089.77    1241.57   1505.25    1159.58   14.557  4.1905 12.716  4.1278 1.840917       5.882142  
1 1 1 3   -24 26 o 17.392  4.0340 3038.79    1328.60   0.0000     0.0000    3038.79    1328.60   ?       ?      17.392  4.0340 0.000000       4.033958  
1 1 1 3   -23 0  o 25.248  2.2184 6202.70    1070.69   5544.01    1535.61   6825.87    1493.64   23.713  3.4547 26.420  2.9793 -2.707172      4.561929  
1 1 1 3   -23 1  o 68.090  2.6498 44836.02   3477.77   55359.95   4986.59   34869.35   4852.77   75.640  3.4225 59.944  4.2188 15.69594       5.432519  
1 1 1 3   -23 2  o 30.034  2.2265 8757.86    1282.20   10850.25   1863.91   6878.19    1766.63   33.394  2.9195 26.453  3.5474 6.940649       4.594339  
1 1 1 3   -23 3  o 75.802  2.7581 55556.14   4030.88   61867.69   5793.59   49634.45   5611.81   79.956  3.7626 71.579  4.0765 8.376640       5.547485  
1 1 1 3   -23 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -23 5  o 61.453  2.5232 36527.41   2988.11   45998.61   4317.48   27819.88   4139.77   68.943  3.2519 53.524  4.0347 15.41911       5.182029  
1 1 1 3   -23 6  o 30.680  2.2696 9138.77    1335.20   12404.20   2000.28   6514.52    1793.18   35.722  2.9251 25.708  3.7197 10.01343       4.732108  
1 1 1 3   -23 7  o 59.784  2.4931 34571.46   2872.12   47336.05   4149.29   22829.62   3979.59   69.948  3.0792 48.433  4.2993 21.51465       5.288198  
1 1 1 3   -23 8  o 34.478  2.3170 11530.38   1533.84   14684.29   2234.50   8720.10    2109.26   38.881  2.9990 29.817  3.7454 9.063992       4.798146  
1 1 1 3   -23 9  o 54.732  2.4505 28983.92   2583.59   21806.04   3685.95   35916.29   3622.37   47.347  4.0706 60.910  3.0896 -13.56324      5.110329  
1 1 1 3   -23 10 o 55.427  2.4816 29723.85   2649.59   19199.54   3743.95   40283.41   3750.22   44.370  4.4283 64.519  3.0182 -20.14875      5.359057  
1 1 1 3   -23 11 o 64.597  2.6062 40358.11   3244.57   27325.12   4604.15   53215.60   4573.04   53.002  4.5418 74.168  3.2002 -21.16583      5.556050  
1 1 1 3   -23 12 o 92.457  3.0472 82632.58   5433.39   91332.78   7722.03   74101.78   7646.47   97.168  4.1245 87.484  4.5414 9.683563       6.134789  
1 1 1 3   -23 13 o 90.132  3.0074 78530.92   5227.45   82980.42   7419.67   74145.45   7366.08   92.608  4.1592 87.519  4.3720 5.089630       6.034394  
1 1 1 3   -23 14 o 63.255  2.5798 38699.93   3144.82   40803.76   4461.00   36621.48   4434.01   64.907  3.5726 61.470  3.7530 3.437714       5.181589  
1 1 1 3   -23 15 o 30.089  2.4359 8799.21    1403.33   9550.21    1992.50   8060.00    1976.80   31.270  3.3517 28.660  3.6546 2.610281       4.958851  
1 1 1 3   -23 16 f 58.499  2.3051 33095.94   2599.10   34571.31   4041.40   32055.32   3394.12   59.732  3.5190 57.535  3.0657 2.196484       4.667154  
1 1 1 3   -23 17 o 29.567  3.6184 8567.63    2023.07   8567.63    2023.07   0.0000     0.0000    29.567  3.6184 ?       ?      0.000000       3.618357  
1 1 1 3   -23 18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -23 19 o 33.011  3.3478 10630.62   2104.78   0.0000     0.0000    10630.62   2104.78   ?       ?      33.011  3.3478 0.000000       3.347812  
1 1 1 3   -23 20 o 30.694  2.0199 9136.82    1190.66   8642.84    2013.37   9402.50    1476.52   29.703  3.5822 31.106  2.4784 -1.403633      4.355963  
1 1 1 3   -23 21 o 15.434  3.1264 2383.66    899.884   2911.17    1326.97   1934.51    1224.46   17.023  4.0880 14.077  4.1922 2.945876       5.855410  
1 1 1 3   -23 22 o 36.597  2.3793 12987.35   1672.51   13385.77   2389.30   12604.55   2341.98   37.079  3.3735 35.968  3.4124 1.111168       4.798473  
1 1 1 3   -23 23 o 15.919  3.0752 2530.47    911.148   1752.09    1332.93   3213.18    1248.34   13.693  4.4241 17.909  3.7306 -4.215662      5.787081  
1 1 1 3   -23 24 o 24.093  2.5591 5668.15    1172.52   5184.13    1689.86   6117.52    1628.24   22.841  3.9753 24.930  3.4763 -2.089272      5.280879  
1 1 1 3   -23 25 o 32.175  2.4151 10052.75   1489.72   10878.21   2129.53   9261.63    2084.75   33.397  3.3468 30.763  3.5756 2.633957       4.897574  
1 1 1 3   -23 26 o 7.3336  3.1955 -175.3377  849.536   -219.3428  1276.28   -140.3295  1138.36   9.0635  3.9333 8.6609  3.7366 0.4026070      5.425247  
1 1 1 3   -23 27 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -22 0  o 30.775  2.2210 9192.97    1311.12   9666.00    1883.41   8748.20    1826.31   31.483  3.1395 29.928  3.2100 1.555033       4.490039  
1 1 1 3   -22 1  o 43.285  2.3074 18143.03   1921.88   20879.59   2771.18   15607.07   2667.68   46.397  3.1107 40.052  3.4835 6.344692       4.670285  
1 1 1 3   -22 2  o 9.4742  2.5382 896.444    473.730   962.637    698.480   840.058    644.662   10.083  3.1969 9.4940  3.0775 0.5886974      4.437476  
1 1 1 3   -22 3  o 69.059  3.8207 46192.51   5075.68   46192.51   5075.68   0.0000     0.0000    69.059  3.8207 ?       ?      0.000000       3.820654  
1 1 1 3   -22 4  o 20.931  3.0594 4320.04    1200.15   0.0000     0.0000    4320.04    1200.15   ?       ?      20.931  3.0594 0.000000       3.059404  
1 1 1 3   -22 5  o 22.564  3.5379 5035.21    1491.06   5035.21    1491.06   0.0000     0.0000    22.564  3.5379 ?       ?      0.000000       3.537937  
1 1 1 3   -22 6  o 101.535 3.2025 99646.34   6271.76   115154.10  8968.11   84801.70   8774.29   109.121 4.2638 93.587  4.8715 15.53420       6.473945  
1 1 1 3   -22 7  f 52.828  2.4316 27004.99   2474.06   30594.02   3551.92   23622.72   3448.09   56.192  3.2874 49.327  3.6454 6.865532       4.908796  
1 1 1 3   -22 8  o 96.417  3.1560 89861.38   5868.58   61993.99   8343.78   117144.00  8255.78   79.942  5.4369 110.075 3.8898 -30.13354      6.685075  
1 1 1 3   -22 9  o 44.929  2.3637 19545.39   2043.65   14379.66   2873.47   24832.87   2907.14   38.389  3.9313 50.624  2.9868 -12.23509      4.937260  
1 1 1 3   -22 10 o 53.154  2.4599 27340.22   2518.24   17796.04   3573.84   36751.92   3548.95   42.704  4.3962 61.621  2.9912 -18.91663      5.317273  
1 1 1 3   -22 11 o 111.660 3.4193 120503.00  7364.62   119561.70  10457.46  121429.30  10373.33  111.167 4.8829 112.037 4.8055 -0.8698807     6.850953  
1 1 1 3   -22 12 f 10.815  3.3958 1114.26    789.878   712.668    1136.30   1489.76    1098.76   10.496  4.0159 12.571  4.0124 -2.074862      5.676872  
1 1 1 3   -22 13 o 55.715  2.4907 30034.08   2673.21   27346.77   3797.45   32673.92   3763.75   53.087  3.7277 58.072  3.3705 -4.985882      5.025552  
1 1 1 3   -22 14 o 90.853  3.0186 79790.98   5289.02   81499.98   7493.37   78094.30   7466.32   91.773  4.2394 89.827  4.3166 1.945801       6.050259  
1 1 1 3   -22 15 o 40.481  3.4509 15938.63   2672.14   15938.63   2672.14   0.0000     0.0000    40.481  3.4509 ?       ?      0.000000       3.450897  
1 1 1 3   -22 16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -22 17 o 33.397  2.1195 10813.04   1359.90   0.0000     0.0000    10813.04   1359.90   ?       ?      33.397  2.1195 0.000000       2.119453  
1 1 1 3   -22 18 o 29.978  2.2344 8726.00    1284.27   9281.99    1817.73   8171.84    1814.74   30.850  3.0927 28.902  3.3110 1.947464       4.530725  
1 1 1 3   -22 19 o 5.2254  2.3382 -221.3207  484.703   178.217    983.586   -349.4646  557.035   8.6855  3.5944 5.3923  2.4508 3.293149       4.350430  
1 1 1 3   -22 20 o 61.176  2.1754 36183.04   2565.96   38433.77   3669.57   34029.57   3589.40   63.017  3.0241 59.281  3.1465 3.735657       4.364162  
1 1 1 3   -22 21 o 50.400  2.1636 24573.05   2100.96   25568.51   2719.70   23099.89   3308.52   51.384  2.7507 48.783  3.5359 2.601563       4.479810  
1 1 1 3   -22 22 o 72.018  2.5855 50146.96   3590.12   55810.66   5362.83   45547.39   4832.84   75.937  3.6677 68.583  3.6622 7.354324       5.183011  
1 1 1 3   -22 23 o 37.095  2.0956 13329.50   1495.13   13229.83   1921.46   13482.47   2380.34   36.915  2.7142 37.216  3.3476 -0.3011360     4.309692  
1 1 1 3   -22 24 o 29.792  1.9361 8606.71    1107.89   9121.05    1637.27   8172.29    1504.69   30.606  2.8010 28.964  2.7219 1.642059       3.905704  
1 1 1 3   -22 25 o 11.614  3.3899 1325.37    807.386   973.357    1191.41   1624.31    1097.94   11.313  4.1564 12.985  3.9919 -1.671619      5.762891  
1 1 1 3   -22 26 f 24.885  2.5409 6042.02    1203.99   5308.24    1730.61   6730.30    1676.10   23.113  4.0233 26.182  3.3947 -3.069458      5.264122  
1 1 1 3   -22 27 o 20.870  2.5127 4266.61    992.351   4078.57    1547.87   4397.83    1293.05   20.186  4.1104 21.091  3.2812 -0.9051266     5.259410  
1 1 1 3   -21 0  o 103.906 3.2791 104355.50  6571.86   105244.40  9370.79   103495.20  9219.09   104.296 4.6642 103.425 4.6274 0.8704605      6.570208  
1 1 1 3   -21 1  o 60.398  2.5095 35284.76   2920.71   41659.13   4222.62   29437.74   4044.18   65.598  3.3442 55.082  3.8256 10.51643       5.081256  
1 1 1 3   -21 2  o 91.752  3.0332 81377.85   5367.14   86868.88   7704.06   76199.63   7481.40   94.755  4.2207 88.725  4.3798 6.029518       6.082446  
1 1 1 3   -21 3  o 35.287  2.2285 12071.55   1510.91   12077.68   2189.16   12065.97   2087.94   35.216  3.2557 35.213  3.1020 0.3337860E-02  4.496908  
1 1 1 3   -21 4  o 59.381  2.5026 34108.29   2863.51   31534.72   4125.24   36501.43   3978.00   57.023  3.7671 61.391  3.3682 -4.367813      5.053330  
1 1 1 3   -21 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -21 6  o 106.450 3.3129 109524.40  6802.29   115623.40  9686.36   103589.90  9554.77   109.330 4.5979 103.465 4.7949 5.865105       6.643196  
1 1 1 3   -21 7  f 96.306  3.1588 89654.28   5866.98   59025.57   8346.83   119564.70  8248.38   77.985  5.5790 111.210 3.8464 -33.22442      6.776440  
1 1 1 3   -21 8  o 74.019  2.7494 52977.10   3923.38   36190.48   5573.31   69468.05   5524.01   61.035  4.7661 84.751  3.3818 -23.71671      5.843987  
1 1 1 3   -21 9  o 28.729  2.3870 8024.95    1312.44   5888.39    1854.30   10169.68   1857.84   24.364  4.0854 32.313  3.0119 -7.948565      5.075597  
1 1 1 3   -21 10 o 75.531  2.7564 55161.13   4013.87   54955.73   5715.20   55361.06   5638.52   75.338  3.9419 75.619  3.8739 -0.2815781     5.526814  
1 1 1 3   -21 11 f 23.548  2.5730 5418.06    1151.04   5569.35    1647.16   5273.67    1609.15   23.732  3.7158 23.076  3.7387 0.6560173      5.271178  
1 1 1 3   -21 12 o 28.962  2.1546 8144.06    1196.47   8427.18    1544.12   7718.67    1892.71   29.414  2.7502 28.046  3.5757 1.367508       4.510982  
1 1 1 3   -21 13 f 5.4307  2.6131 -1230.5500 806.515   -1230.5500 806.515   0.0000     0.0000    5.4307  2.6131 ?       ?      0.000000       2.613062  
1 1 1 3   -21 14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -21 15 o 52.326  3.3860 26548.99   3403.27   0.0000     0.0000    26548.99   3403.27   ?       ?      52.326  3.3860 0.000000       3.386009  
1 1 1 3   -21 16 o 18.059  2.4012 3204.73    816.707   3273.60    1159.39   3136.89    1150.66   18.113  3.4402 17.716  3.4874 0.3967781      4.898650  
1 1 1 3   -21 17 o 6.7228  2.5717 292.693    465.907   333.020    668.376   254.577    649.801   7.7772  3.0511 7.4556  2.9816 0.3215761      4.265991  
1 1 1 3   -21 18 o 31.878  2.2340 9860.83    1366.62   10021.21   1933.93   9700.87    1931.45   32.059  3.1648 31.532  3.2167 0.5269012      4.512610  
1 1 1 3   -21 19 o 16.978  2.4692 2841.75    785.882   2995.26    1117.52   2691.55    1105.39   17.305  3.4648 16.377  3.5939 0.9282990      4.992154  
1 1 1 3   -21 20 o 101.039 3.2359 98677.87   6305.96   106526.40  8841.65   90552.31   8996.31   104.943 4.3722 96.718  4.8317 8.224403       6.516298  
1 1 1 3   -21 21 o 68.789  2.6587 45759.64   3525.36   46450.89   4989.47   45070.52   4981.78   69.257  3.7444 68.214  3.7966 1.042755       5.332413  
1 1 1 3   -21 22 o 60.131  2.5424 34975.98   2945.70   34490.03   4172.44   35458.86   4159.29   59.654  3.6391 60.493  3.5762 -0.8388634     5.102196  
1 1 1 3   -21 23 o 47.604  2.4178 21938.53   2215.46   21328.30   3147.47   22537.78   3119.00   46.867  3.5028 48.194  3.3724 -1.327057      4.862384  
1 1 1 3   -21 24 o 36.460  2.3871 12891.42   1671.56   13247.70   2385.90   12547.97   2342.58   36.885  3.3873 35.886  3.4216 0.9990082      4.814627  
1 1 1 3   -21 25 o 26.451  2.2006 6802.61    1113.94   7189.92    1822.31   6571.55    1407.52   27.053  3.5755 25.931  2.8580 1.122133       4.577395  
1 1 1 3   -21 26 o 21.852  2.5311 4672.57    1048.42   4821.39    1442.50   4505.94    1526.42   22.074  3.5004 21.274  3.8573 0.8007030      5.208834  
1 1 1 3   -21 27 o 22.603  2.6389 5000.53    1130.28   4943.04    1628.78   5053.92    1569.77   22.297  3.9258 22.580  3.7300 -0.2823677     5.415252  
1 1 1 3   -21 28 o 18.802  3.9898 3543.94    1403.82   0.0000     0.0000    3543.94    1403.82   ?       ?      18.802  3.9898 0.000000       3.989840  
1 1 1 3   -20 0  o 107.630 3.3471 111966.20  6948.75   111521.20  9918.31   112395.20  9738.21   107.361 4.7958 107.786 4.6895 -0.4253922     6.707529  
1 1 1 3   -20 1  o 50.323  2.3661 24507.21   2293.02   30702.73   3338.54   18974.58   3154.89   56.304  3.0821 44.171  3.7333 12.13262       4.841181  
1 1 1 3   -20 2  o 86.479  2.9232 72296.66   4874.93   78930.18   6997.64   66041.41   6795.20   90.322  4.0218 82.590  4.2749 7.731621       5.869384  
1 1 1 3   -20 3  o 164.916 4.5735 262819.59  14551.97  253536.41  20692.76  271902.41  20468.26  161.904 6.6321 167.686 6.3319 -5.782700      9.169416  
1 1 1 3   -20 4  o 39.590  2.2779 15185.01   1734.30   20148.96   2541.17   10856.99   2372.81   45.588  2.9014 33.321  3.7525 12.26676       4.743403  
1 1 1 3   -20 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -20 6  o 113.788 3.4767 125140.20  7631.10   111693.10  10863.35  138239.80  10722.03  107.422 5.2524 119.561 4.6525 -12.13820      7.016676  
1 1 1 3   -20 7  o 192.891 5.2660 359539.41  19598.04  265377.69  27784.33  452778.09  27647.82  165.551 8.7212 216.441 6.6222 -50.89052      10.95044  
1 1 1 3   -20 8  o 70.862  2.6934 48557.69   3679.15   33799.98   5221.62   63107.99   5184.79   58.983  4.6209 80.774  3.3309 -21.79095      5.696257  
1 1 1 3   -20 9  o 61.882  2.5565 37039.72   3048.57   37014.81   4355.08   37063.65   4268.87   61.805  3.6652 61.851  3.5893 -0.4535294E-01 5.129967  
1 1 1 3   -20 10 o 43.007  2.3904 17914.69   1977.56   17188.09   2828.58   18609.41   2765.84   42.044  3.5158 43.776  3.2958 -1.732628      4.819070  
1 1 1 3   -20 11 o 127.934 3.7460 158176.80  9245.25   161818.41  13108.29  154572.30  13041.48  129.347 5.2586 126.409 5.3543 2.938103       7.504757  
1 1 1 3   -20 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -20 13 o 78.111  3.9164 59062.60   5889.05   0.0000     0.0000    59062.60   5889.05   ?       ?      78.111  3.9164 0.000000       3.916445  
1 1 1 3   -20 14 o 130.865 3.8020 165505.20  9598.58   161090.00  13584.67  169907.20  13564.22  129.046 5.4633 132.543 5.3099 -3.497025      7.618606  
1 1 1 3   -20 15 o 55.911  2.4326 30242.88   2620.39   31549.95   3710.60   28942.55   3701.01   57.061  3.3824 54.634  3.5266 2.426453       4.886455  
1 1 1 3   -20 16 o 45.157  2.3127 19741.44   2010.08   19775.09   2844.69   19707.89   2840.68   45.135  3.2861 45.058  3.2872 0.7723999E-01  4.647998  
1 1 1 3   -20 17 o 68.659  2.4557 45576.97   3250.83   43331.85   4325.67   48490.49   4927.68   66.905  3.3586 70.772  3.6174 -3.867279      4.936151  
1 1 1 3   -20 18 o 71.254  2.6606 49093.24   3654.76   51796.99   5162.51   46376.66   5174.74   73.149  3.6661 69.193  3.8882 3.955376       5.344007  
1 1 1 3   -20 19 o 36.743  2.2539 13084.89   1591.61   12424.88   2247.47   13748.93   2254.30   35.720  3.2952 37.604  3.1326 -1.884342      4.546588  
1 1 1 3   -20 20 o 54.838  2.4250 29094.27   2561.85   27295.85   3614.84   30909.03   3631.21   53.049  3.5488 56.478  3.3442 -3.429260      4.876236  
1 1 1 3   -20 21 o 23.345  2.5820 5326.81    1144.64   5794.93    1659.17   4901.67    1581.18   24.226  3.6604 22.216  3.8233 2.009941       5.293042  
1 1 1 3   -20 22 o 45.991  2.4074 20480.44   2130.74   21164.04   3024.60   19806.95   3002.17   46.695  3.3769 45.158  3.4691 1.536972       4.841259  
1 1 1 3   -20 23 o 46.939  2.1151 21317.64   1912.37   23433.57   3128.93   20055.92   2416.17   49.151  3.3158 45.491  2.7633 3.660522       4.316261  
1 1 1 3   -20 24 o 34.114  2.1225 11280.88   1391.42   10823.13   1794.08   11971.81   2204.17   33.361  2.8108 35.057  3.2943 -1.695587      4.330461  
1 1 1 3   -20 25 f 29.149  2.4502 8262.17    1366.54   8854.18    1960.24   7702.44    1906.05   30.086  3.4353 28.012  3.6070 2.073496       4.981102  
1 1 1 3   -20 26 o 51.552  2.4611 25720.61   2443.19   26441.26   3461.01   25004.79   3449.40   52.215  3.4516 50.764  3.5407 1.450657       4.944700  
1 1 1 3   -20 27 o 26.726  2.0417 6937.39    1045.83   6333.94    1536.70   7458.05    1427.39   25.411  3.2024 27.659  2.7068 -2.248522      4.193090  
1 1 1 3   -20 28 o 51.623  2.4665 25791.79   2451.85   26341.14   3469.64   25243.83   3465.25   52.114  3.4671 51.008  3.5397 1.106922       4.954890  
1 1 1 3   -20 29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -19 0  o 123.582 3.6469 147601.00  8694.19   160845.00  12419.40  134872.91  12175.12  128.967 4.9959 118.064 5.3538 10.90322       7.322694  
1 1 1 3   -19 1  o 146.952 4.1739 208688.20  11833.17  207305.20  16881.89  210023.91  16591.17  146.401 5.9836 147.365 5.8414 -0.9641724     8.362145  
1 1 1 3   -19 2  f 173.652 4.7715 291400.19  15986.60  280715.00  22728.88  301861.91  22489.95  170.363 6.9228 176.686 6.6027 -6.322861      9.566629  
1 1 1 3   -19 3  o 68.865  2.6381 45860.57   3502.03   43424.77   5033.81   48145.32   4875.23   66.947  3.9105 70.520  3.5916 -3.573669      5.309558  
1 1 1 3   -19 4  o 62.792  2.5303 38134.31   3062.07   40413.23   4409.52   36011.86   4255.44   64.596  3.5483 60.961  3.6311 3.635052       5.076939  
1 1 1 3   -19 5  f 137.351 5.5675 182464.41  14737.45  0.0000     0.0000    182464.41  14737.45  ?       ?      137.351 5.5675 0.000000       5.567511  
1 1 1 3   -19 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -19 7  o 157.623 4.4467 240097.00  13522.48  180513.80  19195.23  298800.00  19052.92  136.532 7.3066 175.820 5.6185 -39.28828      9.217031  
1 1 1 3   -19 8  f 110.912 3.3939 118895.70  7261.05   122503.90  10336.48  115380.80  10202.19  112.535 4.7670 109.204 4.8496 3.330376       6.800217  
1 1 1 3   -19 9  o 114.577 3.4674 126879.30  7663.51   129507.40  10894.26  124304.80  10782.29  115.707 4.8864 113.353 4.9373 2.354370       6.946496  
1 1 1 3   -19 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -19 11 f 211.156 7.9356 431141.09  32302.59  0.0000     0.0000    431141.09  32302.59  ?       ?      211.156 7.9356 0.000000       7.935563  
1 1 1 3   -19 12 o 109.058 3.3474 114953.00  7041.67   111126.90  9985.03   118738.60  9932.04   107.169 4.8370 110.793 4.6522 -3.624664      6.711153  
1 1 1 3   -19 13 o 68.527  2.2861 45394.75   3021.17   45549.72   4279.23   45240.73   4265.96   68.606  3.2390 68.372  3.2400 0.2336655      4.581316  
1 1 1 3   -19 14 f 45.761  2.3158 20272.31   2039.91   22869.44   2897.00   17718.23   2872.89   48.567  3.1050 42.692  3.5157 5.875469       4.690507  
1 1 1 3   -19 15 o 146.239 4.1309 206668.09  11654.87  210845.41  16485.68  202494.00  16479.27  147.655 5.7926 144.692 5.9099 2.963104       8.275311  
1 1 1 3   -19 16 o 75.080  2.7194 54502.01   3936.42   51927.03   5568.09   57074.87   5565.78   73.226  3.9521 76.789  3.7646 -3.563416      5.458121  
1 1 1 3   -19 17 o 63.809  2.5452 39378.61   3130.13   41648.83   4425.64   37106.26   4427.71   65.582  3.5071 61.878  3.7224 3.703083       5.114288  
1 1 1 3   -19 18 o 57.569  2.1967 32048.27   2437.74   31863.15   3141.79   32328.29   3864.23   57.374  2.8444 57.757  3.4806 -0.3834572     4.494989  
1 1 1 3   -19 19 o 32.202  1.7769 10043.56   1100.72   10368.07   1335.28   9355.45    1944.41   32.699  2.1260 30.951  3.3041 1.748081       3.928973  
1 1 1 3   -19 20 o 65.372  2.3781 41320.17   2997.28   40311.72   3947.45   42693.12   4605.92   64.534  3.1771 66.396  3.6056 -1.861420      4.805688  
1 1 1 3   -19 21 o 32.768  1.7278 10396.93   1089.51   13059.02   1762.62   8750.91    1386.00   36.690  2.5026 30.007  2.4120 6.682583       3.475721  
1 1 1 3   -19 22 o 61.804  2.5607 36946.98   3049.71   35641.20   4316.10   38248.94   4309.79   60.641  3.7031 62.836  3.5662 -2.195206      5.141086  
1 1 1 3   -19 23 o 43.776  2.3971 18559.72   2018.81   18726.26   2866.07   18395.73   2844.10   43.906  3.4068 43.514  3.4117 0.3919373      4.821398  
1 1 1 3   -19 24 o 34.246  2.4044 11380.56   1580.10   14555.40   2258.88   8338.66    2211.08   38.705  3.0465 29.108  4.0422 9.596878       5.061703  
1 1 1 3   -19 25 o 46.532  1.8867 20941.65   1691.92   19940.92   2435.79   21874.64   2351.89   45.358  2.7943 47.526  2.5720 -2.168869      3.797811  
1 1 1 3   -19 26 o 33.852  2.3947 11121.05   1555.46   9463.40    2218.06   12725.07   2181.89   31.078  3.7729 36.165  3.1556 -5.086857      4.918595  
1 1 1 3   -19 27 o 15.975  3.1302 2550.20    931.176   3248.36    1362.26   1937.90    1275.75   17.987  4.0227 14.143  4.2944 3.844062       5.884154  
1 1 1 3   -19 28 o 44.812  2.1225 19434.11   1831.61   19664.05   2345.32   19074.61   2932.57   45.046  2.7085 44.311  3.4542 0.7345810      4.389490  
1 1 1 3   -19 29 o 39.519  3.4099 15192.54   2576.99   0.0000     0.0000    15192.54   2576.99   ?       ?      39.519  3.4099 0.000000       3.409906  
1 1 1 3   -18 0  o 88.063  2.9753 74969.61   5052.79   73197.77   7267.63   76627.35   7029.75   86.958  4.3414 88.988  4.1016 -2.030159      5.972482  
1 1 1 3   -18 1  o 196.467 5.2590 372983.31  19935.84  392018.09  28333.46  354320.09  28055.66  201.358 7.2983 191.406 7.6050 9.951675       10.54046  
1 1 1 3   -18 2  o 25.734  2.1661 6439.71    1066.51   7048.57    1540.79   5879.66    1477.74   26.848  3.0242 24.468  3.2043 2.380484       4.406041  
1 1 1 3   -18 3  o 146.655 4.1422 207844.09  11719.96  213676.09  16688.29  202168.41  16463.06  148.643 5.8248 144.575 5.9088 4.067780       8.297131  
1 1 1 3   -18 4  o 108.358 3.3274 113484.00  6954.78   121189.90  9932.94   106073.10  9740.96   111.935 4.6048 104.699 4.8306 7.236443       6.673758  
1 1 1 3   -18 5  o 66.816  2.5827 43173.29   3326.32   45128.70   4790.80   41353.23   4622.00   68.267  3.6471 65.338  3.6778 2.928192       5.179552  
1 1 1 3   -18 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -18 7  f 144.673 4.1018 202265.41  11448.48  202215.50  16271.68  202314.30  16110.72  144.595 5.8391 144.633 5.7795 -0.3778076E-01 8.215707  
1 1 1 3   -18 8  f 111.254 4.8493 119744.90  10393.94  119744.90  10393.94  0.0000     0.0000    111.254 4.8493 ?       ?      0.000000       4.849292  
1 1 1 3   -18 9  o 78.691  3.9199 59941.60   5938.29   0.0000     0.0000    59941.60   5938.29   ?       ?      78.691  3.9199 0.000000       3.919897  
1 1 1 3   -18 10 o 185.145 4.9770 331237.31  17779.37  392606.31  25205.60  270466.31  25082.50  201.537 6.4845 167.181 7.7902 34.35612       10.13593  
1 1 1 3   -18 11 o 61.910  2.4966 37070.50   2978.86   43613.45   4245.29   30724.43   4180.93   67.126  3.2848 56.275  3.8706 10.85081       5.076559  
1 1 1 3   -18 12 o 64.808  2.5434 40618.74   3177.06   45490.38   4519.73   35860.48   4466.83   68.552  3.4248 60.821  3.8222 7.730938       5.132171  
1 1 1 3   -18 13 o 43.292  2.2844 18147.36   1903.10   20230.45   2710.35   16121.56   2672.82   45.668  3.0914 40.716  3.4311 4.951622       4.618315  
1 1 1 3   -18 14 o 93.139  3.0218 83852.36   5428.17   92225.16   7726.14   75690.99   7627.97   97.643  4.1064 88.423  4.4816 9.220024       6.078432  
1 1 1 3   -18 15 o 99.686  3.1605 96050.92   6076.75   89960.66   8597.84   102129.80  8589.79   96.411  4.6313 102.752 4.3385 -6.340981      6.346023  
1 1 1 3   -18 16 o 41.499  1.9051 16664.33   1522.77   18224.10   2614.97   15864.01   1873.12   43.329  3.1465 40.461  2.4081 2.868027       3.962209  
1 1 1 3   -18 17 o 97.136  3.1164 91203.33   5838.44   88360.51   8256.33   94046.78   8257.26   95.554  4.4866 98.594  4.3474 -3.039490      6.247349  
1 1 1 3   -18 18 o 43.498  2.3043 18321.04   1928.75   18529.99   2726.54   18111.73   2728.78   43.685  3.2552 43.184  3.2970 0.5017815      4.633200  
1 1 1 3   -18 19 f 28.807  1.7974 8043.95    994.950   8472.37    1766.28   7844.82    1204.18   29.453  3.1544 28.417  2.2116 1.035635       3.852446  
1 1 1 3   -18 20 o 23.944  2.2942 5586.88    1047.92   5973.11    1480.33   5198.94    1483.63   24.667  3.1815 22.948  3.4548 1.719479       4.696520  
1 1 1 3   -18 21 o 57.700  2.4659 32206.73   2741.47   31963.14   3866.13   32453.09   3888.00   57.427  3.5027 57.868  3.4953 -0.4405365     4.948337  
1 1 1 3   -18 22 o 30.021  2.4266 8759.34    1394.86   8210.45    2000.39   9278.78    1946.00   28.929  3.6625 30.820  3.3219 -1.891230      4.944559  
1 1 1 3   -18 23 o 39.679  1.8154 15234.74   1387.44   15062.51   2016.16   15389.67   1912.23   39.406  2.6650 39.844  2.4977 -0.4384270     3.652493  
1 1 1 3   -18 24 o 22.398  2.6342 4911.30    1117.68   5163.03    1616.87   4680.93    1546.72   22.818  3.8030 21.697  3.8315 1.120903       5.398438  
1 1 1 3   -18 25 o 50.979  2.4476 25152.21   2402.68   22702.13   3402.15   27590.10   3393.67   48.349  3.6711 53.351  3.3101 -5.002254      4.943052  
1 1 1 3   -18 26 o 17.376  2.9303 2995.70    948.352   2344.14    1368.36   3597.93    1315.54   15.399  4.3887 18.975  3.7231 -3.575875      5.755124  
1 1 1 3   -18 27 o 34.730  2.3963 11702.05   1597.34   10397.92   2272.46   12975.69   2245.73   32.609  3.6723 36.516  3.2174 -3.907269      4.882345  
1 1 1 3   -18 28 o 46.350  2.1321 20788.07   1903.33   20893.55   2435.27   20622.51   3051.10   46.436  2.7276 46.085  3.4534 0.3518715      4.400605  
1 1 1 3   -18 29 o 25.556  2.2194 6353.98    1084.52   5516.93    1740.13   6885.62    1386.80   23.582  3.9612 26.562  2.7428 -2.980167      4.818120  
1 1 1 3   -17 0  o 84.685  2.8767 69329.22   4697.87   80904.10   6779.59   58637.43   6515.84   91.454  3.8472 77.805  4.3538 13.64852       5.810019  
1 1 1 3   -17 1  o 63.010  2.5344 38399.23   3077.75   37254.00   4453.21   39446.52   4258.52   62.001  3.7365 63.821  3.4682 -1.819984      5.097996  
1 1 1 3   -17 2  o 117.413 3.4991 133235.00  7925.26   147937.41  11332.43  119160.90  11087.60  123.686 4.7532 110.967 5.1882 12.71875       7.036360  
1 1 1 3   -17 3  o 111.122 3.3900 119344.30  7266.52   120742.80  10383.98  118002.40  10172.11  111.719 4.8243 110.443 4.7805 1.275574       6.791667  
1 1 1 3   -17 4  o 73.100  2.6730 51666.71   3767.21   56791.45   5422.88   46886.86   5237.23   76.602  3.6764 69.573  3.9137 7.029503       5.369661  
1 1 1 3   -17 5  o 108.257 3.3358 113271.50  6965.80   111589.60  9947.56   114889.80  9757.44   107.393 4.8085 108.980 4.6468 -1.586609      6.686937  
1 1 1 3   -17 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -17 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -17 8  o 182.841 4.9209 323042.31  17360.13  373457.81  24623.55  273217.19  24478.96  196.555 6.4958 168.041 7.5625 28.51408       9.969274  
1 1 1 3   -17 9  o 97.252  3.1135 91420.54   5840.08   83405.73   8302.73   99269.13   8216.18   92.823  4.6464 101.305 4.2088 -8.482635      6.269211  
1 1 1 3   -17 10 o 73.667  2.5735 52466.23   3655.58   63501.96   5479.46   43614.92   4907.29   81.019  3.5104 67.100  3.8025 13.91909       5.175124  
1 1 1 3   -17 11 o 140.805 4.0016 191596.59  10870.39  204548.50  15413.26  178779.00  15333.15  145.441 5.4974 135.943 5.8542 9.498734       8.030743  
1 1 1 3   -17 12 o 144.935 4.2995 203013.91  12020.96  191806.00  18054.93  211938.30  16111.05  140.782 6.6597 148.044 5.6455 -7.261887      8.730568  
1 1 1 3   -17 13 o 90.755  2.9853 79617.58   5225.06   81224.26   7413.83   78031.95   7365.11   91.619  4.2013 89.794  4.2593 1.825073       5.982708  
1 1 1 3   -17 14 o 77.474  2.6652 58026.59   3981.67   67924.83   5875.29   49619.36   5414.73   83.793  3.6394 71.577  3.9323 12.21587       5.358020  
1 1 1 3   -17 15 o 146.098 4.1278 206268.70  11634.62  197654.41  16469.26  214850.80  16438.46  142.947 5.9790 149.056 5.7212 -6.109238      8.275342  
1 1 1 3   -17 16 o 58.914  2.2154 33561.66   2516.10   32792.67   3967.43   34079.03   3254.23   58.168  3.5487 59.340  2.8480 -1.171848      4.550224  
1 1 1 3   -17 17 o 41.114  1.9216 16357.74   1521.51   15482.21   1882.02   18009.59   2585.08   39.967  2.4501 43.073  3.1290 -3.106354      3.974125  
1 1 1 3   -17 18 o 53.591  2.0992 27775.10   2168.36   28450.96   2762.76   26690.94   3499.16   54.217  2.6466 52.460  3.4734 1.756062       4.366827  
1 1 1 3   -17 19 o 48.014  2.0217 22299.96   1870.39   21437.52   2345.25   23807.15   3100.33   47.047  2.5913 49.547  3.2582 -2.500187      4.162991  
1 1 1 3   -17 20 o 66.236  2.2327 42411.63   2851.94   43269.45   4035.56   41555.77   4030.94   66.867  3.1338 65.524  3.1951 1.343437       4.475430  
1 1 1 3   -17 21 o 32.057  2.2513 9971.84    1384.85   9205.97    1952.65   10746.93   1964.36   30.695  3.3483 33.217  3.0979 -2.522167      4.561548  
1 1 1 3   -17 22 o 47.149  2.3440 21518.79   2127.59   20356.85   2997.52   22698.47   3020.33   45.788  3.4144 48.375  3.2519 -2.586868      4.715211  
1 1 1 3   -17 23 o 68.772  2.6611 45737.00   3527.66   46911.70   4985.81   44559.41   4991.94   69.602  3.7228 67.823  3.8267 1.778366       5.338805  
1 1 1 3   -17 24 o 76.248  2.6820 56207.98   3943.21   51316.89   5369.54   61933.41   5809.50   72.800  3.8328 79.998  3.7710 -7.198647      5.376819  
1 1 1 3   -17 25 o 40.144  2.3821 15615.84   1838.42   13224.45   2611.72   17964.51   2588.28   36.820  3.7241 43.019  3.1370 -6.198997      4.869300  
1 1 1 3   -17 26 o 38.341  1.9729 14232.27   1455.89   13634.81   2378.32   14590.33   1841.17   37.430  3.3248 38.793  2.4704 -1.363190      4.142100  
1 1 1 3   -17 27 o 51.501  2.1398 25655.62   2123.55   23416.98   3413.83   27068.55   2712.14   49.112  3.6249 52.879  2.6644 -3.767067      4.498787  
1 1 1 3   -17 28 o 42.029  2.0279 17096.29   1641.10   15664.83   2716.76   17918.72   2059.27   40.121  3.5426 43.006  2.4901 -2.884346      4.330230  
1 1 1 3   -17 29 o 48.594  2.1457 22845.85   2008.70   24490.88   3252.86   21831.91   2553.79   50.249  3.3716 47.467  2.7983 2.781849       4.381530  
1 1 1 3   -17 30 o 11.696  4.0175 1197.74    1096.06   0.0000     0.0000    1197.74    1096.06   ?       ?      11.696  4.0175 0.000000       4.017509  
1 1 1 3   -16 0  o 147.447 4.1129 210091.91  11700.07  240758.30  16721.18  180675.09  16376.98  157.807 5.4951 136.647 6.2222 21.16068       8.301314  
1 1 1 3   -16 1  o 185.756 5.0121 333426.41  17963.63  344121.50  25547.13  322967.00  25264.04  188.649 7.0245 182.745 7.1725 5.904526       10.03937  
1 1 1 3   -16 2  o 144.507 4.0672 201801.00  11339.31  223268.59  16160.11  180979.41  15915.11  151.960 5.5158 136.770 6.0403 15.18933       8.179826  
1 1 1 3   -16 3  o 105.574 3.2512 107726.30  6620.81   126542.40  9466.46   89708.91   9263.34   114.396 4.2926 96.257  5.0003 18.13938       6.590076  
1 1 1 3   -16 4  o 145.577 5.8746 204969.80  16481.94  204969.80  16481.94  0.0000     0.0000    145.577 5.8746 ?       ?      0.000000       5.874620  
1 1 1 3   -16 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -16 6  o 96.888  3.0892 90736.31   5772.78   107711.50  8243.67   74402.28   8086.48   105.539 4.0522 87.648  4.7956 17.89018       6.278368  
1 1 1 3   -16 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -16 8  o 47.656  3.3130 22035.50   3030.08   22035.50   3030.08   0.0000     0.0000    47.656  3.3130 ?       ?      0.000000       3.313011  
1 1 1 3   -16 9  o 133.252 4.2104 171624.30  10821.42  186268.00  15314.51  157021.41  15293.12  138.771 5.7267 127.368 6.2363 11.40357       8.466843  
1 1 1 3   -16 10 o 142.802 4.0453 197068.91  11144.86  208423.59  15803.02  185833.70  15719.73  146.811 5.5840 138.602 5.8862 8.208847       8.113443  
1 1 1 3   -16 11 o 33.495  1.7761 10863.69   1144.80   14269.41   2113.17   9448.97    1361.97   38.334  2.8754 31.199  2.2761 7.135138       3.667236  
1 1 1 3   -16 12 o 52.538  2.3683 26707.66   2396.77   29762.60   3414.13   23739.14   3365.49   55.426  3.2033 49.456  3.5473 5.969818       4.779540  
1 1 1 3   -16 13 o 110.256 3.3659 117492.50  7158.57   114220.70  10148.74  120732.20  10098.93  108.653 4.8488 111.720 4.6912 -3.066841      6.746744  
1 1 1 3   -16 14 o 84.168  2.7958 68481.86   4538.14   68842.68   6288.03   68089.60   6556.17   84.348  3.8705 83.875  4.0596 0.4725189      5.609025  
1 1 1 3   -16 15 o 167.079 4.5921 269756.19  14802.96  269212.19  20952.24  270298.41  20916.89  166.846 6.5151 167.184 6.4908 -0.3377228     9.196566  
1 1 1 3   -16 16 o 133.137 3.8456 171300.50  9877.22   173580.70  13980.44  169028.09  13956.59  133.967 5.4149 132.193 5.4788 1.774002       7.703141  
1 1 1 3   -16 17 o 82.060  2.7632 65096.35   4372.79   68443.13   6367.46   62109.20   6015.64   84.099  3.9314 80.106  3.9003 3.993240       5.537889  
1 1 1 3   -16 18 o 67.838  2.6054 44502.39   3407.02   46982.08   4820.14   42026.58   4816.38   69.661  3.5951 65.863  3.8028 3.798134       5.233171  
1 1 1 3   -16 19 o 16.209  2.5966 2600.80    785.400   2160.41    1114.62   3035.08    1106.86   14.696  3.8734 17.429  3.4107 -2.732925      5.161042  
1 1 1 3   -16 20 o 97.306  3.1251 91521.95   5865.04   92534.84   8281.73   90502.81   8307.16   97.794  4.3963 96.710  4.4599 1.084824       6.262440  
1 1 1 3   -16 21 o 81.571  2.7531 64322.72   4330.76   64632.55   5937.83   63970.58   6330.21   81.727  3.7723 81.293  4.0448 0.4336014      5.530919  
1 1 1 3   -16 22 o 58.901  2.4872 33559.20   2822.82   34862.01   3977.82   32237.55   4006.47   59.987  3.4482 57.667  3.6157 2.320152       4.996325  
1 1 1 3   -16 23 o 125.804 3.8157 152963.91  9259.74   175529.30  12628.97  126728.40  13617.31  134.739 4.8614 114.394 6.1870 20.34481       7.868384  
1 1 1 3   -16 24 o 107.898 3.4740 112532.30  7229.51   109472.50  10233.10  115581.30  10215.06  106.359 4.9960 109.299 4.8515 -2.940117      6.963970  
1 1 1 3   -16 25 o 50.952  2.1548 25112.61   2115.51   25883.32   3416.40   24633.31   2694.17   51.659  3.4441 50.432  2.7770 1.227367       4.424209  
1 1 1 3   -16 26 f 59.237  2.5398 33945.43   2898.75   34119.58   4093.98   33770.34   4104.95   59.335  3.5896 59.027  3.6184 0.3073235      5.096852  
1 1 1 3   -16 27 o 87.756  2.9762 74448.66   5036.63   73165.63   7105.12   75744.59   7140.75   86.943  4.2444 88.469  4.1914 -1.525154      5.965166  
1 1 1 3   -16 28 o 50.462  2.4517 24646.69   2382.14   24428.25   3362.28   24866.84   3375.47   50.176  3.4916 50.628  3.4734 -0.4518509     4.925013  
1 1 1 3   -16 29 o 42.106  2.4081 17175.43   1950.01   18526.24   2756.94   15823.09   2758.51   43.678  3.2926 40.322  3.5796 3.356140       4.863649  
1 1 1 3   -16 30 o 27.686  2.2261 7449.46    1180.20   7821.75    1535.40   6911.87    1845.05   28.318  2.8461 26.498  3.7068 1.820641       4.673382  
1 1 1 3   -15 0  o 107.160 3.2890 110987.50  6798.53   127115.30  9759.58   95783.77   9475.85   114.651 4.4161 99.474  4.9482 15.17685       6.632204  
1 1 1 3   -15 1  o 61.046  2.4899 36043.89   2929.25   37589.10   4231.53   34622.10   4059.01   62.292  3.5320 59.775  3.5319 2.517204       4.994922  
1 1 1 3   -15 2  o 99.478  3.1477 95650.25   6039.47   105856.70  8638.48   85891.42   8446.93   104.615 4.2848 94.199  4.6577 10.41666       6.328824  
1 1 1 3   -15 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -15 4  o 150.067 5.9481 217796.59  17204.02  0.0000     0.0000    217796.59  17204.02  ?       ?      150.067 5.9481 0.000000       5.948077  
1 1 1 3   -15 5  o 79.348  2.7884 60870.62   4266.31   57041.38   6094.77   64549.60   5973.99   76.748  4.1272 81.673  3.7979 -4.924690      5.608785  
1 1 1 3   -15 6  o 66.130  2.5573 42291.15   3259.84   43139.99   4655.83   41474.86   4565.70   66.742  3.6258 65.437  3.6271 1.304695       5.128525  
1 1 1 3   -15 7  o 109.237 3.4048 115335.60  7174.07   110273.60  10381.69  119962.20  9925.05   106.746 5.0503 111.365 4.6249 -4.619171      6.848033  
1 1 1 3   -15 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -15 9  o 192.872 5.5937 359502.31  20813.32  374831.31  32082.44  348362.19  27349.75  196.842 8.4593 189.792 7.4764 7.049347       11.28970  
1 1 1 3   -15 10 o 132.910 4.2071 170744.41  10784.92  179480.30  15259.25  162024.80  15245.11  136.211 5.8142 129.391 6.1182 6.819778       8.440255  
1 1 1 3   -15 11 o 151.173 4.2346 220845.00  12350.66  221923.09  17494.90  219773.70  17438.18  151.482 5.9921 150.745 6.0020 0.7369232      8.481101  
1 1 1 3   -15 12 o 110.654 3.3745 118341.10  7202.79   111976.60  10211.11  124644.10  10161.64  107.574 4.9282 113.520 4.6449 -5.945824      6.772205  
1 1 1 3   -15 13 o 119.023 3.7861 136931.80  8691.70   144146.00  12298.97  129734.10  12284.89  122.068 5.2293 115.781 5.5100 6.287758       7.596443  
1 1 1 3   -15 14 o 72.972  2.6731 51486.93   3760.74   49988.82   5336.98   52964.45   5300.20   71.847  3.8606 73.968  3.7223 -2.120560      5.362836  
1 1 1 3   -15 15 o 119.844 3.5641 138809.30  8239.76   134342.59  11669.46  143250.59  11636.17  117.840 5.1401 121.699 4.9614 -3.858818      7.143966  
1 1 1 3   -15 16 o 90.407  2.9551 79007.48   5152.60   76092.13   7224.93   82024.99   7350.43   88.670  4.2314 92.073  4.1444 -3.403435      5.922914  
1 1 1 3   -15 17 o 99.289  3.1723 95289.36   6075.08   91315.68   8649.27   99158.54   8534.79   97.136  4.6240 101.242 4.3755 -4.105583      6.366044  
1 1 1 3   -15 18 o 127.230 4.0455 156466.41  9927.60   149109.70  14039.16  163824.30  14040.34  124.127 5.8732 130.133 5.5999 -6.005707      8.115013  
1 1 1 3   -15 19 o 20.116  2.0200 3946.59    774.101   2789.40    1269.01   4632.38    976.911   16.663  3.9952 21.775  2.3608 -5.112156      4.640605  
1 1 1 3   -15 20 o 94.712  3.0640 86708.91   5596.98   85309.00   7931.33   88097.60   7899.42   93.891  4.3863 95.421  4.2977 -1.529556      6.140831  
1 1 1 3   -15 21 o 25.082  2.3004 6125.95    1101.90   6178.99    1555.33   6072.49    1561.33   25.082  3.2902 24.855  3.3370 0.2268906      4.686217  
1 1 1 3   -15 22 o 50.108  2.0486 24285.18   1978.19   24319.07   2488.81   24227.04   3259.89   50.119  2.5800 49.975  3.3979 0.1440735      4.266457  
1 1 1 3   -15 23 o 86.825  2.9365 72875.52   4916.66   71926.30   6929.93   73837.60   6976.72   86.206  4.1750 87.347  4.1478 -1.141800      5.885123  
1 1 1 3   -15 24 o 95.620  3.1145 88380.03   5743.62   88432.39   8104.93   88327.20   8140.59   95.597  4.4019 95.539  4.4241 0.5802155E-01  6.240946  
1 1 1 3   -15 25 o 29.925  2.4424 8704.44    1399.23   9422.35    1997.93   8013.37    1960.22   31.054  3.3863 28.578  3.6338 2.475815       4.967063  
1 1 1 3   -15 26 o 45.492  2.4181 20039.81   2116.78   22384.47   2995.74   17701.87   2991.44   48.038  3.2483 42.659  3.6666 5.378704       4.898523  
1 1 1 3   -15 27 o 50.260  2.4475 24449.42   2368.49   23601.22   3345.18   25302.05   3353.92   49.312  3.5361 51.075  3.4200 -1.762672      4.919422  
1 1 1 3   -15 28 o 71.056  2.5572 48816.01   3503.39   50326.76   4705.58   46937.12   5247.71   72.114  3.3883 69.610  3.9195 2.504295       5.180989  
1 1 1 3   -15 29 o 21.377  2.6985 4482.99    1089.29   5135.26    1557.72   3858.80    1523.80   22.774  3.6662 19.620  4.1513 3.153759       5.538415  
1 1 1 3   -15 30 o 21.946  2.6571 4718.63    1103.24   5027.71    1567.10   4414.92    1553.42   22.519  3.7342 21.038  3.9689 1.481138       5.449438  
1 1 1 3   -14 0  o 88.845  2.9736 76304.99   5094.93   75368.81   7320.73   77184.38   7095.19   88.243  4.3088 89.310  4.1248 -1.067719      5.964931  
1 1 1 3   -14 1  o 258.130 9.5466 644272.12  47508.09  644272.12  47508.09  0.0000     0.0000    258.130 9.5466 ?       ?      0.000000       9.546600  
1 1 1 3   -14 2  o 62.228  3.5056 37509.92   4195.86   0.0000     0.0000    37509.92   4195.86   ?       ?      62.228  3.5056 0.000000       3.505629  
1 1 1 3   -14 3  o 273.443 7.0062 722468.19  36967.75  855446.62  52374.29  590440.00  52186.82  297.504 9.1266 247.036 10.966 50.46748       14.26716  
1 1 1 3   -14 4  o 44.871  2.2689 19491.58   1959.77   20613.91   2815.30   18436.44   2729.74   46.094  3.1822 43.573  3.2677 2.521046       4.561157  
1 1 1 3   -14 5  o 150.983 4.2530 220293.30  12388.50  200805.91  17583.61  239501.20  17457.06  144.068 6.3354 157.385 5.7532 -13.31679      8.557817  
1 1 1 3   -14 6  o 103.409 3.2608 103359.70  6503.78   95377.98   9321.05   110932.70  9079.20   99.266  4.8772 107.094 4.3993 -7.827637      6.568110  
1 1 1 3   -14 7  o 188.462 5.0886 343215.09  18503.63  321854.31  26206.84  364450.09  26129.51  182.418 7.4548 194.151 6.9802 -11.73267      10.21259  
1 1 1 3   -14 8  o 51.337  3.3125 25553.92   3266.52   0.0000     0.0000    25553.92   3266.52   ?       ?      51.337  3.3125 0.000000       3.312481  
1 1 1 3   -14 9  o 282.857 10.355 773596.50  56467.76  773596.50  56467.76  0.0000     0.0000    282.857 10.355 ?       ?      0.000000       10.35471  
1 1 1 3   -14 10 o 158.319 4.3916 242214.41  13414.08  254223.09  18996.13  230270.59  18944.73  162.145 6.0772 154.294 6.3715 7.850586       8.805037  
1 1 1 3   -14 11 o 87.626  2.9281 74224.45   4948.08   71861.97   7018.17   76559.48   6977.29   86.164  4.2306 88.950  4.0725 -2.785591      5.872240  
1 1 1 3   -14 12 o 98.470  3.1315 93723.17   5947.46   95286.47   8429.67   92173.66   8392.41   99.240  4.4094 97.600  4.4644 1.640190       6.274813  
1 1 1 3   -14 13 o 224.477 6.3741 486959.19  27604.62  500257.09  36053.92  468119.69  42913.68  227.464 8.2210 219.947 10.130 7.517120       13.04624  
1 1 1 3   -14 14 o 110.016 3.4316 116984.80  7281.96   117179.50  10547.01  116807.50  10066.28  110.048 4.9756 109.883 4.7549 0.1654205      6.882227  
1 1 1 3   -14 15 o 112.269 3.4078 121820.90  7380.05   117870.90  10450.83  125750.00  10423.16  110.376 4.9152 114.019 4.7440 -3.643700      6.831108  
1 1 1 3   -14 16 o 144.037 4.0803 200490.80  11338.53  202310.00  16046.77  198676.80  16023.46  144.632 5.7565 143.324 5.8011 1.308441       8.172509  
1 1 1 3   -14 17 o 83.512  2.8601 67422.55   4605.88   68995.48   6521.17   65856.80   6506.26   84.435  4.0107 82.483  4.0973 1.951546       5.733537  
1 1 1 3   -14 18 o 60.276  2.4940 35142.94   2896.87   34988.80   4098.75   35296.79   4094.84   60.091  3.5477 60.357  3.5284 -0.2659492     5.003594  
1 1 1 3   -14 19 o 44.870  1.9837 19478.81   1714.70   18259.71   2135.77   21689.59   2876.12   43.410  2.5589 47.288  3.1676 -3.877880      4.072117  
1 1 1 3   -14 20 o 136.705 3.9294 180604.50  10363.11  175700.59  14640.27  185529.00  14671.09  134.774 5.6373 138.505 5.4958 -3.730316      7.872938  
1 1 1 3   -14 21 o 68.525  2.6261 45407.73   3468.85   48048.52   4890.44   42733.74   4921.10   70.449  3.6066 66.413  3.8534 4.035088       5.277893  
1 1 1 3   -14 22 o 19.620  2.0761 3758.59    774.698   3484.57    972.226   4235.19    1282.18   18.797  2.7605 20.683  3.3225 -1.886497      4.319603  
1 1 1 3   -14 23 o 58.159  2.4793 32720.29   2778.24   33285.95   3908.72   32142.72   3949.64   58.610  3.4688 57.585  3.5691 1.024998       4.977056  
1 1 1 3   -14 24 o 32.777  2.3395 10426.43   1471.12   9998.60    2149.24   10803.58   2017.92   31.984  3.5387 33.298  3.1765 -1.314238      4.755256  
1 1 1 3   -14 25 o 48.342  2.4211 22622.73   2253.12   18134.81   3178.18   27157.39   3194.68   43.165  3.8530 52.940  3.1388 -9.774616      4.969710  
1 1 1 3   -14 26 o 21.578  2.6694 4564.89    1088.72   4688.11    1563.27   4448.84    1517.12   21.708  3.8709 21.135  3.8591 0.5731659      5.465938  
1 1 1 3   -14 27 o 79.642  2.8390 61324.39   4359.55   63065.34   6143.67   59558.68   6187.23   80.719  3.9532 78.430  4.0992 2.289253       5.694807  
1 1 1 3   -14 28 o 26.150  2.2533 6652.22    1126.86   8155.40    1484.07   4605.58    1731.69   28.937  2.6863 21.455  4.3288 7.482447       5.094603  
1 1 1 3   -14 29 o 34.966  2.3965 11861.09   1608.49   11452.20   2271.57   12272.29   2277.94   34.262  3.4814 35.491  3.3636 -1.229134      4.840838  
1 1 1 3   -14 30 o 31.787  2.0751 9798.17    1266.86   10115.93   2084.83   9612.15    1595.14   32.187  3.4055 31.439  2.6519 0.7482529      4.316284  
1 1 1 3   -13 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -13 1  o 205.059 5.4305 406315.41  21486.62  457147.50  30488.42  356156.19  30285.94  217.463 7.2699 191.878 8.1919 25.58528       10.95262  
1 1 1 3   -13 2  o 134.252 3.8875 174183.41  10068.43  165068.50  14315.96  183104.59  14163.09  130.623 5.6887 137.601 5.3399 -6.978073      7.802268  
1 1 1 3   -13 3  o 136.373 3.9227 179729.00  10320.21  180438.50  14668.64  179033.59  14522.43  136.585 5.5728 136.053 5.5387 0.5322723      7.857044  
1 1 1 3   -13 4  o 31.475  2.1461 9610.75    1296.70   10055.98   1859.97   9189.72    1808.73   32.128  3.0336 30.694  3.0935 1.433853       4.332731  
1 1 1 3   -13 5  o 195.268 5.2341 368444.50  19720.24  380579.19  27945.45  356407.91  27832.15  198.394 7.3063 191.973 7.5217 6.420670       10.48608  
1 1 1 3   -13 6  o 121.069 3.5895 141659.91  8383.40   142830.09  11893.72  140504.41  11818.46  121.515 5.0794 120.520 5.0892 0.9954987      7.190336  
1 1 1 3   -13 7  o 214.741 5.6898 445589.50  23575.52  446746.31  33374.21  444437.41  33307.53  214.944 8.0542 214.387 8.0591 0.5571442      11.39386  
1 1 1 3   -13 8  o 263.393 6.8315 670348.31  34720.39  719176.38  49132.14  621639.38  49072.02  272.749 9.3414 253.530 10.042 19.21928       13.71537  
1 1 1 3   -13 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -13 10 o 230.341 6.0519 512674.31  26897.67  536622.88  38059.70  488777.69  38018.43  235.592 8.3785 224.815 8.7735 10.77679       12.13154  
1 1 1 3   -13 11 o 190.895 5.5972 352175.91  20612.29  394081.31  31750.08  321647.50  27099.55  201.854 8.1616 182.348 7.7128 19.50598       11.22935  
1 1 1 3   -13 12 f 179.104 5.1837 310007.19  17910.85  319536.50  23666.23  297232.09  27401.93  181.786 6.7530 175.260 8.1180 6.526276       10.55958  
1 1 1 3   -13 13 o 152.860 4.8269 225851.09  14231.28  238923.59  20131.21  212792.09  20120.93  157.160 6.6478 148.282 7.0465 8.877930       9.687480  
1 1 1 3   -13 14 o 42.837  3.2479 17820.56   2666.90   17820.56   2666.90   0.0000     0.0000    42.837  3.2479 ?       ?      0.000000       3.247949  
1 1 1 3   -13 15 o 154.609 4.5105 231013.00  13453.08  253549.59  17968.77  202266.91  20293.76  161.941 5.7547 144.548 7.2934 17.39384       9.290298  
1 1 1 3   -13 16 o 196.818 5.5671 374348.00  21139.04  413788.91  27787.54  320166.81  32568.76  206.892 6.9646 181.853 9.3046 25.03891       11.62244  
1 1 1 3   -13 17 o 152.354 4.4642 224325.00  13120.60  244071.20  17541.86  199250.20  19767.54  158.883 5.7264 143.470 7.1571 15.41310       9.165993  
1 1 1 3   -13 18 o 127.075 3.8646 156070.91  9473.06   158230.91  12881.94  153527.41  13979.07  127.904 5.2262 125.962 5.7618 1.941940       7.778925  
1 1 1 3   -13 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -13 20 o 72.931  2.5532 51423.02   3590.45   53910.55   5360.09   49398.45   4835.64   74.627  3.7310 71.438  3.5158 3.188461       5.126561  
1 1 1 3   -13 21 o 110.178 3.3783 117326.00  7179.70   112971.50  10130.37  121720.80  10177.06  108.055 4.8671 112.176 4.7082 -4.121231      6.771699  
1 1 1 3   -13 22 o 10.034  2.9115 990.935    597.164   1017.12    838.728   964.016    850.430   10.569  3.5148 10.417  3.5398 0.1519642      4.988395  
1 1 1 3   -13 23 o 86.016  2.9228 71525.13   4848.11   71615.88   6826.37   71432.79   6886.56   86.021  4.1211 85.909  4.1632 0.1123123      5.857996  
1 1 1 3   -13 24 o 72.251  2.5608 50469.67   3567.47   44189.27   4770.45   58438.48   5373.56   67.549  3.6707 77.712  3.5902 -10.16283      5.134542  
1 1 1 3   -13 25 o 20.232  2.7487 4025.11    1046.20   4705.03    1503.09   3386.17    1457.09   21.771  3.7077 18.361  4.2006 3.410231       5.602862  
1 1 1 3   -13 26 o 79.445  2.7390 61016.06   4196.02   62529.04   5734.44   59272.39   6156.10   80.386  3.7038 78.241  4.0884 2.145050       5.516623  
1 1 1 3   -13 27 o 63.096  2.5933 38506.98   3153.31   41667.00   4442.36   35297.86   4476.74   65.595  3.5197 60.337  3.8622 5.257805       5.225386  
1 1 1 3   -13 28 o 27.875  2.4744 7562.02    1318.19   9285.36    1869.92   5859.60    1858.53   30.846  3.1848 24.300  4.1065 6.545626       5.196722  
1 1 1 3   -13 29 o 14.215  3.2471 2029.48    871.795   1633.86    1274.59   2377.27    1195.06   13.274  4.3291 15.404  3.9867 -2.130512      5.885109  
1 1 1 3   -13 30 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -12 0  o 128.306 3.7853 159100.50  9369.28   138443.00  13341.46  179202.20  13160.71  119.599 5.7935 136.137 5.0144 -16.53861      7.662138  
1 1 1 3   -12 1  o 180.047 4.9125 313251.31  17065.30  297052.69  24215.58  329233.41  24053.21  175.248 7.1702 184.527 6.7611 -9.279114      9.855144  
1 1 1 3   -12 2  o 152.117 4.2676 223613.00  12524.57  225364.50  17778.94  221887.41  17646.62  152.652 6.0427 151.468 6.0448 1.184128       8.547185  
1 1 1 3   -12 3  o 176.139 4.8146 299802.81  16361.92  288443.59  23204.86  311034.59  23074.19  172.694 6.9721 179.351 6.6735 -6.657211      9.651204  
1 1 1 3   -12 4  o 124.967 3.6796 150926.80  8870.55   150120.20  12596.91  151720.20  12493.43  124.576 5.2478 125.242 5.1765 -0.6662369     7.371247  
1 1 1 3   -12 5  o 129.757 3.7752 162715.91  9450.09   165613.09  13404.54  159853.09  13324.72  130.855 5.3154 128.553 5.3791 2.302155       7.562290  
1 1 1 3   -12 6  o 198.523 5.3159 380832.09  20362.42  373109.91  28827.97  388520.91  28765.76  196.423 7.6140 200.451 7.4438 -4.027878      10.64816  
1 1 1 3   -12 7  o 300.716 7.7370 873775.88  44894.97  874145.50  63518.38  873407.12  63463.82  300.680 10.957 300.552 10.952 0.1270447      15.49219  
1 1 1 3   -12 8  o 284.245 7.3413 780682.69  40265.15  775507.62  56966.57  785849.31  56920.50  283.203 10.434 285.091 10.356 -1.887451      14.70034  
1 1 1 3   -12 9  o 295.997 10.793 847130.31  61594.56  0.0000     0.0000    847130.31  61594.56  ?       ?      295.997 10.793 0.000000       10.79329  
1 1 1 3   -12 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -12 11 o 134.177 3.9915 173997.00  10331.43  197641.30  13987.47  145611.80  15325.78  142.977 5.0738 122.628 6.4946 20.34872       8.241573  
1 1 1 3   -12 12 o 153.694 4.8537 228322.09  14388.50  233055.91  20352.61  223592.30  20344.21  155.208 6.8067 152.011 6.9484 3.196487       9.726834  
1 1 1 3   -12 13 o 85.550  2.8910 70751.98   4769.48   80727.26   6755.07   60835.59   6735.10   91.354  3.8374 79.251  4.4181 12.10289       5.851935  
1 1 1 3   -12 14 f 190.717 5.1307 351475.09  18879.94  356720.19  26706.52  346234.91  26694.00  192.069 7.2128 189.217 7.3188 2.851990       10.27568  
1 1 1 3   -12 15 o 136.065 3.9069 178915.41  10255.55  176526.91  14510.68  181299.20  14496.41  135.094 5.5739 136.914 5.4937 -1.820206      7.826145  
1 1 1 3   -12 16 o 118.203 3.5299 135033.30  8048.75   141074.00  11388.53  129005.20  11376.78  120.772 4.8929 115.472 5.1143 5.299942       7.077960  
1 1 1 3   -12 17 o 169.193 4.6411 276623.59  15150.36  275001.31  21427.96  278245.41  21423.73  168.630 6.5925 169.625 6.5523 -0.9947815     9.294836  
1 1 1 3   -12 18 o 71.132  2.6530 48924.68   3638.03   49536.02   5145.43   48313.56   5144.47   71.527  3.7379 70.634  3.7852 0.8930359      5.319771  
1 1 1 3   -12 19 o 145.805 4.3468 205462.70  12226.00  203729.50  18334.55  206850.50  16406.09  145.105 6.5597 146.246 5.8205 -1.140778      8.769671  
1 1 1 3   -12 20 o 37.918  3.2317 13984.29   2343.98   13984.29   2343.98   0.0000     0.0000    37.918  3.2317 ?       ?      0.000000       3.231694  
1 1 1 3   -12 21 o 57.735  2.2034 32233.90   2452.23   32826.80   3875.73   31838.10   3166.68   58.203  3.4637 57.350  2.8683 0.8534775      4.497180  
1 1 1 3   -12 22 o 27.410  1.8278 7286.68    961.990   6908.05    1160.36   8118.96    1720.36   26.650  2.2763 28.826  3.1411 -2.176083      3.879175  
1 1 1 3   -12 23 o 89.039  2.9731 76637.88   5105.16   70018.74   7184.59   83388.31   7255.50   85.041  4.3895 92.841  4.0565 -7.799507      5.976848  
1 1 1 3   -12 24 o 152.800 4.5261 225645.80  13341.33  219333.00  20064.07  230649.09  17862.26  150.555 6.9192 154.436 6.0005 -3.881393      9.158685  
1 1 1 3   -12 25 o 59.166  2.5221 33864.01   2875.17   35058.98   4072.96   32677.05   4059.28   60.153  3.5215 58.059  3.6386 2.093830       5.063651  
1 1 1 3   -12 26 f 57.096  2.5110 31539.37   2761.99   30821.39   3888.86   32270.19   3923.46   56.383  3.5901 57.701  3.5379 -1.318436      5.040394  
1 1 1 3   -12 27 o 31.446  2.0800 9589.97    1256.07   10913.71   1604.51   7494.66    2018.67   33.526  2.4961 27.587  3.8975 5.939081       4.628231  
1 1 1 3   -12 28 o 25.355  2.2396 6256.10    1085.36   7759.78    1760.67   5334.48    1378.41   28.155  3.3007 23.294  3.1444 4.861788       4.558676  
1 1 1 3   -12 29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -12 30 o 86.234  2.9370 71889.44   4884.07   69804.52   6848.67   74047.07   6967.08   84.921  4.1889 87.472  4.1360 -2.551201      5.886768  
1 1 1 3   -11 0  o 157.209 4.3805 238830.59  13286.52  242830.91  18887.68  234912.00  18693.79  158.461 6.1839 155.850 6.2235 2.610748       8.773396  
1 1 1 3   -11 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -11 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -11 3  f 70.629  2.6388 48236.30   3592.98   51478.79   5123.06   45097.57   5040.43   72.924  3.6493 68.232  3.8406 4.691849       5.297928  
1 1 1 3   -11 4  o 192.272 5.1764 357227.91  19203.25  352905.69  27201.22  361522.41  27113.98  191.031 7.3871 193.357 7.2741 -2.325806      10.36731  
1 1 1 3   -11 5  f 183.871 4.9815 326697.31  17672.82  317248.00  25023.65  336100.81  24962.76  181.117 7.1684 186.438 6.9453 -5.320496      9.981088  
1 1 1 3   -11 6  f 179.981 4.8871 313019.50  16971.01  314167.91  24021.84  311875.19  23979.49  180.244 6.9139 179.584 6.9272 0.6604004      9.787115  
1 1 1 3   -11 7  o 162.828 4.7046 256224.30  14778.42  284701.81  19674.54  219353.80  22386.87  171.607 5.9456 150.522 7.7271 21.08449       9.749815  
1 1 1 3   -11 8  o 212.904 5.6475 437996.69  23199.67  430491.41  32822.64  445489.69  32795.95  210.992 8.0701 214.646 7.9253 -3.654678      11.31091  
1 1 1 3   -11 9  o 212.013 5.6234 434339.09  23004.35  460604.41  32545.89  408115.19  32520.26  218.269 7.7332 205.421 8.2140 12.84798       11.28154  
1 1 1 3   -11 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -11 11 o 127.876 5.2906 158167.80  13037.22  158167.80  13037.22  0.0000     0.0000    127.876 5.2906 ?       ?      0.000000       5.290620  
1 1 1 3   -11 12 f 318.444 8.1638 979832.00  50164.78  1017219.00 70947.34  942452.31  70940.09  324.371 11.343 312.191 11.788 12.17993       16.35886  
1 1 1 3   -11 13 o 115.331 3.4702 128554.00  7720.31   135967.91  10922.16  121150.90  10914.18  118.567 4.7797 111.897 5.0637 6.670288       6.963267  
1 1 1 3   -11 14 o 97.670  3.1186 92207.66   5874.89   95516.24   8311.65   88904.35   8305.05   99.363  4.3419 95.848  4.4993 3.514809       6.252666  
1 1 1 3   -11 15 o 148.090 4.1691 211932.70  11911.50  219401.41  16847.13  204467.09  16843.68  150.625 5.8025 145.392 6.0118 5.233139       8.355246  
1 1 1 3   -11 16 o 46.981  3.2992 21418.38   2974.36   21418.38   2974.36   0.0000     0.0000    46.981  3.2992 ?       ?      0.000000       3.299196  
1 1 1 3   -11 17 o 30.515  2.2254 9039.28    1302.45   9264.76    1852.27   8818.76    1831.77   30.814  3.1572 30.050  3.2059 0.7639675      4.499514  
1 1 1 3   -11 18 f 59.560  2.4796 34313.21   2845.91   35421.72   4023.97   33203.89   4025.47   60.468  3.4603 58.531  3.5784 1.937111       4.977794  
1 1 1 3   -11 19 o 33.805  1.8332 11067.13   1192.30   10704.48   1451.52   11819.36   2090.52   33.217  2.2765 34.845  3.1403 -1.627636      3.878594  
1 1 1 3   -11 20 o 19.619  2.4369 3773.85    903.437   3086.69    1274.04   4468.86    1281.29   17.537  3.8661 21.273  3.2193 -3.736813      5.030979  
1 1 1 3   -11 21 f 170.364 4.9784 280496.69  16361.86  283687.69  21676.83  276271.31  24943.95  171.278 6.5655 168.975 7.6638 2.303238       10.09160  
1 1 1 3   -11 22 o 110.695 3.4583 118434.90  7383.90   118179.10  10209.46  118715.40  10692.06  110.525 4.7945 110.767 5.0113 -0.2413559     6.935440  
1 1 1 3   -11 23 f 114.192 3.4681 126028.80  7639.25   130497.60  10763.00  121492.10  10844.53  116.153 4.8085 112.057 5.0240 4.096008       6.954326  
1 1 1 3   -11 24 o 72.369  2.6890 50640.63   3751.65   48718.81   5269.74   52615.73   5342.27   70.926  3.8618 73.721  3.7648 -2.795158      5.393307  
1 1 1 3   -11 25 o 98.197  3.1556 93205.45   5976.48   85461.00   8435.83   101009.60  8468.28   93.961  4.6635 102.187 4.3007 -8.225853      6.343812  
1 1 1 3   -11 26 o 31.197  2.4163 9454.32    1444.47   11511.18   2046.32   7411.59    2039.28   34.386  3.1152 27.422  3.9659 6.964651       5.043091  
1 1 1 3   -11 27 o 48.249  2.1096 22521.87   1960.97   27802.48   3280.28   19585.26   2446.20   53.564  3.1855 44.947  2.8325 8.616924       4.262662  
1 1 1 3   -11 28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -11 29 o 46.066  2.3555 20544.05   2088.55   21553.12   2917.46   19483.30   2991.24   47.135  3.2245 44.784  3.4861 2.351112       4.748656  
1 1 1 3   -11 30 o 18.687  2.4528 3429.81    863.807   3414.53    1195.15   3446.52    1249.91   18.504  3.4720 18.575  3.6145 -0.7077599E-01 5.011896  
1 1 1 3   -10 0  o 229.586 8.5894 509679.69  38016.26  509679.69  38016.26  0.0000     0.0000    229.586 8.5894 ?       ?      0.000000       8.589365  
1 1 1 3   -10 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -10 2  f 180.529 4.8974 314927.81  17058.54  326061.00  24190.91  303916.00  24058.46  183.632 6.8333 177.270 7.0416 6.362595       9.812120  
1 1 1 3   -10 3  o 91.618  3.0138 81139.37   5325.20   77914.63   7578.76   84284.02   7484.07   89.720  4.3873 93.334  4.1626 -3.613937      6.047746  
1 1 1 3   -10 4  o 86.930  2.9206 73051.78   4896.20   74638.31   6955.98   71493.85   6892.99   87.822  4.1127 85.946  4.1653 1.876518       5.853585  
1 1 1 3   -10 5  f 132.014 3.8262 168424.30  9744.48   161869.50  13800.04  174942.70  13761.59  129.356 5.5370 134.496 5.3086 -5.140656      7.670693  
1 1 1 3   -10 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -10 7  o 286.796 7.4040 794757.12  40973.68  773583.62  57954.56  815917.62  57936.52  282.844 10.629 290.501 10.344 -7.657135      14.83103  
1 1 1 3   -10 8  o 316.228 8.1118 966243.38  49498.42  954433.12  70006.33  978050.31  69996.34  314.181 11.558 318.054 11.414 -3.873779      16.24393  
1 1 1 3   -10 9  o 97.596  3.1152 92067.55   5864.04   86415.57   8296.29   97710.57   8289.71   94.491  4.5598 100.503 4.2808 -6.011467      6.254391  
1 1 1 3   -10 10 o 423.964 10.735 1736746.00 87820.16  1827006.00 124199.30 1646495.00 124193.60 434.728 14.815 412.638 15.613 22.09000       21.52330  
1 1 1 3   -10 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -10 12 o 192.961 5.1844 359792.41  19302.00  374544.41  27294.10  345033.81  27300.20  196.817 7.1930 188.881 7.4991 7.935394       10.39114  
1 1 1 3   -10 13 o 147.307 4.1534 209697.80  11803.99  228001.50  16691.91  191387.59  16694.81  153.559 5.6382 140.650 6.1612 12.90907       8.351611  
1 1 1 3   -10 14 o 237.284 8.8090 544419.12  40296.75  544419.12  40296.75  0.0000     0.0000    237.284 8.8090 ?       ?      0.000000       8.809010  
1 1 1 3   -10 15 o 144.802 4.0970 202627.00  11445.38  195321.30  16181.56  209941.00  16190.87  142.102 5.9093 147.341 5.7008 -5.239304      8.210949  
1 1 1 3   -10 16 o 140.609 4.0061 191063.20  10867.40  196827.50  15366.97  185296.09  15370.67  142.663 5.5884 138.407 5.7631 4.255844       8.027702  
1 1 1 3   -10 17 o 182.812 5.3093 322979.09  18724.46  322612.19  24697.36  323475.09  28715.29  182.650 7.0147 182.848 8.1524 -0.1973114     10.75491  
1 1 1 3   -10 18 f 123.938 3.6525 148451.09  8732.67   147132.59  12341.17  149773.30  12358.58  123.330 5.1931 124.436 5.1539 -1.105400      7.316502  
1 1 1 3   -10 19 o 144.235 4.0894 201042.59  11379.50  198830.80  16077.08  203263.20  16109.06  143.379 5.8183 144.973 5.7653 -1.594055      8.190919  
1 1 1 3   -10 20 o 146.887 4.1533 208504.30  11769.87  216821.50  16621.22  200139.09  16669.10  149.737 5.7585 143.842 6.0139 5.895065       8.326322  
1 1 1 3   -10 21 o 117.718 3.7536 133944.59  8522.46   135159.09  12050.14  132729.00  12055.01  118.192 5.2927 117.120 5.3438 1.071815       7.521250  
1 1 1 3   -10 22 o 203.739 5.4438 401104.09  21400.01  404120.81  30218.26  398069.09  30310.31  204.433 7.6676 202.891 7.7499 1.541763       10.90199  
1 1 1 3   -10 23 o 56.238  2.4553 30597.46   2660.16   32415.85   3730.43   28716.12   3794.45   57.843  3.3539 54.412  3.6317 3.430500       4.943474  
1 1 1 3   -10 24 o 114.299 3.4699 126266.50  7650.37   129085.60  10772.26  123397.70  10866.86  115.520 4.8393 112.935 4.9948 2.585121       6.954643  
1 1 1 3   -10 25 o 54.031  2.1471 28233.74   2235.98   31209.04   3593.33   26353.75   2856.34   56.756  3.2925 52.165  2.8461 4.591270       4.352115  
1 1 1 3   -10 26 o 31.037  2.0750 9343.33    1236.60   8303.95    1609.14   10842.58   1932.60   29.182  2.8933 33.372  3.0317 -4.189737      4.190786  
1 1 1 3   -10 27 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -10 28 o 26.895  2.2808 7034.91    1173.50   8224.85    1633.95   5767.26    1686.46   29.035  2.9551 24.156  3.7355 4.879221       4.763057  
1 1 1 3   -10 29 o 77.790  3.9230 58579.95   5874.43   58579.95   5874.43   0.0000     0.0000    77.790  3.9230 ?       ?      0.000000       3.922987  
1 1 1 3   -10 30 o 39.362  2.2983 15011.42   1739.46   14956.28   2425.80   15069.77   2495.61   39.223  3.2311 39.366  3.3134 -0.1426888     4.628010  
1 1 1 3   -9  0  o 127.828 3.7619 157915.91  9276.62   146216.91  13181.15  169397.30  13057.95  122.929 5.5667 132.352 5.1184 -9.422577      7.562171  
1 1 1 3   -9  1  f 85.938  2.9026 71394.91   4810.43   80141.16   6853.44   62901.61   6753.61   91.018  3.9081 80.593  4.3554 10.42507       5.851698  
1 1 1 3   -9  2  o 108.033 3.3391 112803.80  6958.18   101893.90  9891.13   123492.50  9790.35   102.602 5.0069 113.000 4.4953 -10.39718      6.728830  
1 1 1 3   -9  3  o 201.546 5.3770 392514.50  20910.05  412682.59  29630.94  372508.00  29511.97  206.598 7.4387 196.257 7.8021 10.34140       10.77993  
1 1 1 3   -9  4  o 173.048 6.7150 289590.91  22398.35  289590.91  22398.35  0.0000     0.0000    173.048 6.7150 ?       ?      0.000000       6.714993  
1 1 1 3   -9  5  f 321.501 11.674 999393.81  72364.48  999393.81  72364.48  0.0000     0.0000    321.501 11.674 ?       ?      0.000000       11.67441  
1 1 1 3   -9  6  o 273.128 10.022 721302.12  52775.54  721302.12  52775.54  0.0000     0.0000    273.128 10.022 ?       ?      0.000000       10.02244  
1 1 1 3   -9  7  o 114.679 3.4582 127104.50  7650.16   124547.50  10819.32  129661.20  10818.60  113.463 4.9495 115.778 4.8493 -2.314423      6.929164  
1 1 1 3   -9  8  o 161.256 4.4622 251283.80  13882.75  250819.50  19630.53  251748.41  19635.83  161.045 6.3241 161.343 6.3140 -0.2987976     8.936546  
1 1 1 3   -9  9  o 72.353  3.7688 50686.68   5247.94   50686.68   5247.94   0.0000     0.0000    72.353  3.7688 ?       ?      0.000000       3.768771  
1 1 1 3   -9  10 o 145.214 4.1076 203780.59  11507.60  227593.09  16274.47  179969.70  16273.95  153.427 5.5015 136.380 6.1951 17.04610       8.285245  
1 1 1 3   -9  11 o 104.242 4.6035 105132.00  9244.72   0.0000     0.0000    105132.00  9244.72   ?       ?      104.242 4.6035 0.000000       4.603538  
1 1 1 3   -9  12 o 152.149 6.0318 223881.70  17688.20  223881.70  17688.20  0.0000     0.0000    152.149 6.0318 ?       ?      0.000000       6.031800  
1 1 1 3   -9  13 o 170.776 4.6765 281824.50  15408.86  284133.59  21783.29  279511.91  21799.55  171.412 6.5927 170.008 6.6526 1.404221       9.365914  
1 1 1 3   -9  14 o 82.465  2.8362 65743.17   4510.09   60702.40   6374.08   70797.11   6382.40   79.177  4.1834 85.539  3.8736 -6.362015      5.701430  
1 1 1 3   -9  15 o 98.222  4.4321 93346.49   8385.46   93346.49   8385.46   0.0000     0.0000    98.222  4.4321 ?       ?      0.000000       4.432106  
1 1 1 3   -9  16 o 198.763 5.3172 381750.91  20391.74  375719.19  28829.76  387789.81  28846.80  197.111 7.5877 200.261 7.4720 -3.150192      10.64913  
1 1 1 3   -9  17 o 164.923 4.5449 262841.81  14461.85  261929.00  20442.08  263756.41  20462.23  164.573 6.4443 165.148 6.4281 -0.5745850     9.102154  
1 1 1 3   -9  18 f 65.198  3.6229 41172.07   4543.68   41172.07   4543.68   0.0000     0.0000    65.198  3.6229 ?       ?      0.000000       3.622910  
1 1 1 3   -9  19 o 187.219 5.0579 338699.19  18270.39  353113.50  25817.53  324238.41  25859.00  191.102 7.0074 183.098 7.3278 8.003616       10.13905  
1 1 1 3   -9  20 o 184.399 5.3933 328616.41  19185.60  343532.81  29412.54  317569.31  25311.92  188.444 8.1009 181.206 7.2477 7.238541       10.86988  
1 1 1 3   -9  21 f 170.862 5.0076 282140.19  16505.79  276963.50  21857.83  289009.09  25178.16  169.228 6.7014 172.839 7.5615 -3.611008      10.10369  
1 1 1 3   -9  22 o 155.863 4.6287 234782.80  13917.22  238162.41  20979.53  232126.80  18598.69  156.896 6.9411 154.922 6.2291 1.974487       9.326376  
1 1 1 3   -9  23 o 143.277 4.0793 198383.41  11275.87  200023.00  15893.55  196721.80  15999.94  143.812 5.7341 142.615 5.8215 1.197098       8.171325  
1 1 1 3   -9  24 o 93.116  3.0301 83811.64   5441.64   87688.53   7723.56   79990.30   7668.02   95.202  4.2113 90.911  4.3804 4.291473       6.076465  
1 1 1 3   -9  25 o 59.384  2.8849 34131.56   3298.56   34131.56   3298.56   0.0000     0.0000    59.384  2.8849 ?       ?      0.000000       2.884897  
1 1 1 3   -9  26 o 73.117  3.8550 51765.26   5424.21   0.0000     0.0000    51765.26   5424.21   ?       ?      73.117  3.8550 0.000000       3.855028  
1 1 1 3   -9  27 o 79.340  2.8059 60859.16   4292.51   56928.40   6020.48   64923.38   6121.83   76.674  4.0805 81.906  3.8813 -5.231186      5.631623  
1 1 1 3   -9  28 o 27.337  2.2754 7266.20    1190.37   8243.11    1655.53   6220.51    1712.82   29.064  2.9922 25.121  3.6361 3.942692       4.709023  
1 1 1 3   -9  29 f 34.111  1.8242 11267.20   1197.33   10632.19   1434.38   12726.41   2174.36   33.106  2.2570 36.167  3.1443 -3.061634      3.870462  
1 1 1 3   -9  30 o 71.335  2.6910 49206.19   3700.59   51227.98   5180.69   47099.93   5287.81   72.743  3.6999 69.730  3.9428 3.013664       5.406938  
1 1 1 3   -8  0  o 40.841  2.2493 16155.17   1767.27   17379.22   2522.06   14974.33   2477.15   42.310  3.1083 39.241  3.2992 3.068954       4.532824  
1 1 1 3   -8  1  o 198.298 5.3262 379968.81  20378.45  364673.81  28865.25  395167.19  28773.92  194.182 7.7126 202.163 7.3824 -7.980270      10.67633  
1 1 1 3   -8  2  o 240.604 8.9229 559761.38  41389.07  0.0000     0.0000    559761.38  41389.07  ?       ?      240.604 8.9229 0.000000       8.922894  
1 1 1 3   -8  3  o 205.070 5.4688 406360.59  21638.86  409295.91  30651.63  403444.19  30552.55  205.737 7.7283 204.258 7.7594 1.479309       10.95149  
1 1 1 3   -8  4  o 132.854 3.8396 170572.41  9840.87   174247.70  13954.17  166935.91  13880.30  134.225 5.3942 131.370 5.4831 2.854691       7.691682  
1 1 1 3   -8  5  o 131.495 3.8092 167102.70  9663.13   169392.30  13684.26  164825.50  13647.28  132.340 5.3654 130.538 5.4253 1.801559       7.630326  
1 1 1 3   -8  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -8  7  o 185.281 5.0086 331725.69  17905.26  337061.19  25317.00  326386.09  25326.71  186.701 7.0342 183.712 7.1522 2.989120       10.03167  
1 1 1 3   -8  8  o 70.137  2.6203 47566.69   3542.92   43519.86   5002.26   51640.13   5018.67   67.022  3.8813 73.043  3.5686 -6.020660      5.272552  
1 1 1 3   -8  9  o 78.637  3.9143 59858.43   5925.74   59858.43   5925.74   0.0000     0.0000    78.637  3.9143 ?       ?      0.000000       3.914308  
1 1 1 3   -8  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -8  11 o 178.892 4.8640 309246.00  16788.58  335347.91  23734.00  283106.00  23751.28  186.241 6.6093 171.076 7.2051 15.16440       9.777350  
1 1 1 3   -8  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -8  13 o 210.350 5.5913 427552.81  22693.31  449038.91  32077.20  406023.81  32109.19  215.508 7.7198 204.896 8.1307 10.61179       11.21176  
1 1 1 3   -8  14 o 166.563 4.5826 268094.31  14726.86  274580.50  20812.65  261590.30  20841.24  168.508 6.4072 164.462 6.5752 4.046814       9.180680  
1 1 1 3   -8  15 o 267.856 6.9458 693259.38  35899.20  675459.50  50752.60  711082.50  50785.68  264.297 9.9613 271.195 9.7125 -6.898468      13.91258  
1 1 1 3   -8  16 o 183.505 7.0384 325635.31  24896.79  0.0000     0.0000    325635.31  24896.79  ?       ?      183.505 7.0384 0.000000       7.038384  
1 1 1 3   -8  17 o 90.936  2.9930 79936.60   5249.07   80494.20   7412.58   79375.77   7434.09   91.205  4.2199 90.566  4.2624 0.6391907      5.997958  
1 1 1 3   -8  18 f 72.863  2.6783 51333.91   3762.41   52874.43   5308.30   49778.73   5333.49   73.904  3.7313 71.695  3.8663 2.208946       5.373206  
1 1 1 3   -8  19 o 90.700  4.2571 79610.32   7435.91   0.0000     0.0000    79610.32   7435.91   ?       ?      90.700  4.2571 0.000000       4.257072  
1 1 1 3   -8  20 o 257.087 9.4744 639072.31  46958.98  639072.31  46958.98  0.0000     0.0000    257.087 9.4744 ?       ?      0.000000       9.474406  
1 1 1 3   -8  21 o 36.581  3.2641 13024.41   2281.73   0.0000     0.0000    13024.41   2281.73   ?       ?      36.581  3.2641 0.000000       3.264066  
1 1 1 3   -8  22 o 34.988  2.2600 11869.65   1518.86   12789.47   2123.39   10905.92   2173.46   36.265  3.0604 33.433  3.4141 2.831551       4.585015  
1 1 1 3   -8  23 o 103.854 3.2841 104250.30  6578.37   99392.27   9172.45   109395.50  9439.74   101.347 4.6993 106.339 4.6075 -4.992218      6.581224  
1 1 1 3   -8  24 o 152.695 6.0487 225490.41  17801.55  225490.41  17801.55  0.0000     0.0000    152.695 6.0487 ?       ?      0.000000       6.048736  
1 1 1 3   -8  25 o 118.699 5.0638 136296.09  11581.16  0.0000     0.0000    136296.09  11581.16  ?       ?      118.699 5.0638 0.000000       5.063774  
1 1 1 3   -8  26 o 96.350  4.3805 89826.33   8129.54   89826.33   8129.54   0.0000     0.0000    96.350  4.3805 ?       ?      0.000000       4.380463  
1 1 1 3   -8  27 o 26.225  2.2751 6690.78    1140.83   7423.51    1586.59   5906.40    1641.56   27.561  3.0308 24.474  3.5790 3.087057       4.689852  
1 1 1 3   -8  28 o 35.508  1.8272 12206.87   1248.76   11406.35   1495.73   14048.61   2268.72   34.294  2.2712 38.016  3.1176 -3.721153      3.857149  
1 1 1 3   -8  29 o 18.181  2.4371 3249.10    834.173   3960.49    1161.43   2491.11    1198.86   20.016  3.1050 15.755  3.9485 4.261374       5.023120  
1 1 1 3   -8  30 o 38.838  2.2914 14615.54   1711.00   15166.28   2388.60   14035.13   2452.08   39.505  3.1571 37.975  3.3788 1.530632       4.624220  
1 1 1 3   -7  0  o 142.922 4.0810 197403.30  11252.61  221132.91  15942.69  173846.20  15884.66  151.232 5.4677 134.037 6.1529 17.19450       8.231302  
1 1 1 3   -7  1  o 179.409 4.8892 311035.00  16924.25  316723.59  23957.51  305368.09  23911.56  180.979 6.8671 177.696 6.9815 3.283188       9.792747  
1 1 1 3   -7  2  f 137.848 5.6176 183788.91  14923.52  183788.91  14923.52  0.0000     0.0000    137.848 5.6176 ?       ?      0.000000       5.617627  
1 1 1 3   -7  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -7  4  o 182.369 4.9465 321381.09  17404.98  313250.81  24646.49  329469.19  24582.35  179.973 7.1051 184.588 6.9081 -4.614792      9.909806  
1 1 1 3   -7  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -7  6  o 77.568  2.7433 58170.53   4103.02   56391.26   5805.45   59946.25   5799.66   76.318  3.9524 78.699  3.8274 -2.381256      5.501908  
1 1 1 3   -7  7  o 281.631 10.311 766904.88  55983.62  0.0000     0.0000    766904.88  55983.62  ?       ?      281.631 10.311 0.000000       10.31062  
1 1 1 3   -7  8  o 280.718 10.274 761941.31  55606.71  761941.31  55606.71  0.0000     0.0000    280.718 10.274 ?       ?      0.000000       10.27450  
1 1 1 3   -7  9  o 71.604  3.7412 49642.78   5155.52   49642.78   5155.52   0.0000     0.0000    71.604  3.7412 ?       ?      0.000000       3.741242  
1 1 1 3   -7  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -7  11 o 209.786 7.8906 425567.31  31911.26  425567.31  31911.26  0.0000     0.0000    209.786 7.8906 ?       ?      0.000000       7.890631  
1 1 1 3   -7  12 o 116.705 4.9659 131754.09  11166.58  0.0000     0.0000    131754.09  11166.58  ?       ?      116.705 4.9659 0.000000       4.965864  
1 1 1 3   -7  13 o 111.852 4.8115 121029.20  10368.92  121029.20  10368.92  0.0000     0.0000    111.852 4.8115 ?       ?      0.000000       4.811462  
1 1 1 3   -7  14 o 190.673 7.2626 351568.00  26694.15  351568.00  26694.15  0.0000     0.0000    190.673 7.2626 ?       ?      0.000000       7.262583  
1 1 1 3   -7  15 o 151.035 4.2321 220443.30  12332.18  209198.20  17420.75  231739.00  17459.99  147.062 6.1475 154.807 5.8507 -7.744888      8.486568  
1 1 1 3   -7  16 o 245.511 6.4162 582423.81  30395.12  588533.12  42966.13  576303.62  43004.28  246.714 9.0331 244.130 9.1375 2.584122       12.84875  
1 1 1 3   -7  17 o 208.204 5.5360 418873.91  22239.59  409993.69  31430.93  427777.50  31472.17  205.905 7.9190 210.336 7.7612 -4.430603      11.08813  
1 1 1 3   -7  18 o 194.011 5.2095 363719.00  19500.93  364056.19  27554.01  363380.59  27603.00  194.031 7.3667 193.850 7.3868 0.1811829      10.43231  
1 1 1 3   -7  19 o 58.299  2.4645 32876.83   2768.46   34374.79   3894.50   31346.62   3936.21   59.568  3.3995 56.862  3.6030 2.705727       4.953598  
1 1 1 3   -7  20 o 106.853 3.3064 110353.00  6814.75   105773.20  9597.59   115009.90  9677.93   104.553 4.7658 109.039 4.6063 -4.485489      6.628052  
1 1 1 3   -7  21 o 138.284 3.9649 184800.50  10577.51  182643.00  14906.18  186988.70  15012.11  137.416 5.6288 139.045 5.6020 -1.628952      7.941459  
1 1 1 3   -7  22 o 36.472  2.2620 12894.22   1585.44   14511.12   2214.54   11194.08   2270.84   38.650  2.9901 33.865  3.5236 4.785069       4.621327  
1 1 1 3   -7  23 o 179.904 8.0340 313144.09  27842.19  313144.09  27842.19  0.0000     0.0000    179.904 8.0340 ?       ?      0.000000       8.033986  
1 1 1 3   -7  24 o 28.250  3.1628 7802.85    1695.95   0.0000     0.0000    7802.85    1695.95   ?       ?      28.250  3.1628 0.000000       3.162807  
1 1 1 3   -7  25 o 52.767  2.3936 26940.77   2432.76   29907.80   3401.29   23833.05   3480.99   55.562  3.1831 49.546  3.6640 6.016716       4.853547  
1 1 1 3   -7  26 o 70.276  2.6488 47755.89   3588.45   48656.15   5026.35   46820.02   5124.75   70.890  3.6841 69.528  3.8315 1.362083       5.315355  
1 1 1 3   -7  27 o 32.721  1.6988 10366.42   1069.84   11303.31   1291.26   8315.28    1910.58   34.157  1.9658 29.140  3.4626 5.017000       3.981728  
1 1 1 3   -7  28 o 48.123  2.3678 22415.42   2193.76   23747.05   3058.97   21005.29   3147.84   49.487  3.2182 46.507  3.5312 2.979935       4.777719  
1 1 1 3   -7  29 o 22.966  2.3078 5144.49    1009.71   5423.06    1404.05   4846.11    1453.12   23.485  3.1771 22.130  3.5177 1.355551       4.740047  
1 1 1 3   -7  30 o 63.533  2.5696 39040.24   3146.35   39487.14   4401.12   38573.07   4499.75   63.848  3.5837 63.095  3.7092 0.7529221      5.157679  
1 1 1 3   -6  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -6  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -6  2  o 201.154 7.6312 391274.50  29591.29  391274.50  29591.29  0.0000     0.0000    201.154 7.6312 ?       ?      0.000000       7.631217  
1 1 1 3   -6  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -6  4  o 110.610 3.3806 118248.50  7212.88   117470.40  10218.98  119021.00  10182.23  110.192 4.8137 110.921 4.7645 -0.7283936     6.772862  
1 1 1 3   -6  5  o 131.419 3.8085 166910.59  9655.71   166610.20  13670.17  167209.70  13640.35  131.245 5.4049 131.482 5.3833 -0.2371979     7.628457  
1 1 1 3   -6  6  o 142.751 4.0507 196927.30  11155.79  200535.00  15780.75  193323.41  15772.58  143.998 5.6859 141.377 5.7891 2.621216       8.114373  
1 1 1 3   -6  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -6  8  o 130.220 5.3524 164016.30  13431.70  164016.30  13431.70  0.0000     0.0000    130.220 5.3524 ?       ?      0.000000       5.352429  
1 1 1 3   -6  9  o 167.659 4.6013 271631.81  14884.13  252068.41  21024.25  291288.91  21074.51  161.428 6.7589 173.571 6.2976 -12.14265      9.238042  
1 1 1 3   -6  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -6  11 o 195.788 5.2424 370410.41  19804.00  341426.09  27983.23  399493.59  28030.99  187.880 7.7289 203.276 7.1515 -15.39584      10.52994  
1 1 1 3   -6  12 o 179.181 6.9016 310474.81  23837.33  0.0000     0.0000    310474.81  23837.33  ?       ?      179.181 6.9016 0.000000       6.901593  
1 1 1 3   -6  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -6  14 o 137.843 5.5825 183771.91  14830.14  183771.91  14830.14  0.0000     0.0000    137.843 5.5825 ?       ?      0.000000       5.582530  
1 1 1 3   -6  15 o 160.466 6.3038 249019.80  19497.05  0.0000     0.0000    249019.80  19497.05  ?       ?      160.466 6.3038 0.000000       6.303804  
1 1 1 3   -6  16 o 60.940  2.4856 35919.10   2919.08   34164.42   4115.26   37696.04   4141.27   59.373  3.6061 62.386  3.4508 -3.012829      4.991130  
1 1 1 3   -6  17 o 122.602 3.7277 145276.41  8815.77   160247.09  12032.82  127929.30  12952.72  128.732 4.8487 114.954 5.8538 13.77862       7.601154  
1 1 1 3   -6  18 o 232.535 8.6602 522852.00  38822.57  0.0000     0.0000    522852.00  38822.57  ?       ?      232.535 8.6602 0.000000       8.660151  
1 1 1 3   -6  19 o 121.881 3.6087 143565.00  8484.58   138074.59  11962.06  149123.70  12036.30  119.467 5.1972 124.170 5.0297 -4.703629      7.232515  
1 1 1 3   -6  20 o 92.641  4.3263 83052.43   7718.77   0.0000     0.0000    83052.43   7718.77   ?       ?      92.641  4.3263 0.000000       4.326294  
1 1 1 3   -6  21 o 22.613  2.2291 4985.61    960.834   4101.78    1375.22   5828.49    1343.00   20.303  3.6412 24.396  2.9077 -4.093296      4.659760  
1 1 1 3   -6  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -6  23 o 61.242  2.5048 36276.64   2956.22   37406.70   4133.99   35093.98   4229.10   62.145  3.4582 60.175  3.6564 1.969601       5.032762  
1 1 1 3   -6  24 o 108.380 3.3442 113531.00  6991.29   114538.70  9827.57   112498.60  9947.88   108.811 4.6877 107.831 4.7889 0.9796600      6.701405  
1 1 1 3   -6  25 o 114.421 4.8843 126649.80  10768.11  126649.80  10768.11  0.0000     0.0000    114.421 4.8843 ?       ?      0.000000       4.884308  
1 1 1 3   -6  26 o 84.231  2.8867 68588.63   4688.73   69415.55   6576.35   67733.71   6686.77   84.691  4.0324 83.650  4.1522 1.040474       5.788032  
1 1 1 3   -6  27 o 30.024  1.5528 8727.52    897.271   9272.22    1042.63   7172.34    1761.74   30.938  1.7522 27.035  3.4531 3.903595       3.872188  
1 1 1 3   -6  28 o 40.333  2.2899 15758.46   1776.33   15008.74   2475.36   16554.43   2550.56   39.287  3.2928 41.280  3.2250 -1.992332      4.609031  
1 1 1 3   -6  29 o 21.173  2.3234 4381.04    934.473   4297.14    1305.77   4469.12    1337.90   20.832  3.3600 21.252  3.3722 -0.4205074     4.760408  
1 1 1 3   -5  0  o 108.810 3.3844 114434.10  7103.10   112709.80  10069.14  116142.00  10021.63  107.930 4.8431 109.569 4.7474 -1.638466      6.781843  
1 1 1 3   -5  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -5  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -5  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -5  4  o 150.495 5.9981 219044.00  17397.89  219044.00  17397.89  0.0000     0.0000    150.495 5.9981 ?       ?      0.000000       5.998140  
1 1 1 3   -5  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -5  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -5  7  o 154.032 4.2992 229275.91  12776.15  223476.59  18057.32  235089.30  18079.11  152.005 6.1640 155.917 6.0155 -3.911530      8.612857  
1 1 1 3   -5  8  o 142.191 5.7164 195544.91  15665.36  195544.91  15665.36  0.0000     0.0000    142.191 5.7164 ?       ?      0.000000       5.716419  
1 1 1 3   -5  9  o 244.548 6.3868 577861.50  30137.21  546664.88  42589.91  609147.69  42651.06  237.755 9.2936 251.012 8.8121 -13.25697      12.80722  
1 1 1 3   -5  10 o 125.723 5.2113 152887.80  12625.50  152887.80  12625.50  0.0000     0.0000    125.723 5.2113 ?       ?      0.000000       5.211317  
1 1 1 3   -5  11 o 68.132  3.6870 44953.75   4833.16   0.0000     0.0000    44953.75   4833.16   ?       ?      68.132  3.6870 0.000000       3.687013  
1 1 1 3   -5  12 o 184.445 4.9956 328737.91  17778.19  355331.81  25112.54  302018.31  25171.87  191.710 6.7937 176.700 7.3928 15.00978       10.04028  
1 1 1 3   -5  13 o 223.722 8.3660 483976.00  36082.09  0.0000     0.0000    483976.00  36082.09  ?       ?      223.722 8.3660 0.000000       8.366022  
1 1 1 3   -5  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -5  15 o 179.992 6.9120 313289.19  23981.49  313289.19  23981.49  0.0000     0.0000    179.992 6.9120 ?       ?      0.000000       6.911965  
1 1 1 3   -5  16 o 293.184 7.5534 830555.12  42731.92  823098.69  60403.75  838025.38  60460.41  291.764 10.738 294.405 10.652 -2.640381      15.12518  
1 1 1 3   -5  17 o 102.439 3.2114 101428.60  6345.34   102094.10  8948.28   100755.50  8999.27   102.726 4.5216 102.047 4.5781 0.6794891      6.434615  
1 1 1 3   -5  18 o 209.484 7.8775 424342.00  31812.37  424342.00  31812.37  0.0000     0.0000    209.484 7.8775 ?       ?      0.000000       7.877519  
1 1 1 3   -5  19 o 83.511  2.8653 67421.23   4614.27   69468.70   6490.18   65328.50   6561.53   84.726  3.9776 82.148  4.1494 2.577774       5.747967  
1 1 1 3   -5  20 o 101.617 3.2057 99808.06   6283.20   100924.20  8841.66   98669.39   8930.58   102.136 4.4936 100.982 4.5914 1.154015       6.424407  
1 1 1 3   -5  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -5  22 o 36.165  2.2104 12676.12   1536.37   14970.14   2143.34   10251.69   2203.42   39.271  2.8454 32.386  3.5828 6.885403       4.575243  
1 1 1 3   -5  23 o 140.803 4.0298 191593.09  10946.70  201419.00  15414.76  181596.41  15548.05  144.321 5.5409 137.010 5.8899 7.311172       8.086606  
1 1 1 3   -5  24 o 49.545  2.3416 23755.35   2234.11   22627.90   3118.85   24943.56   3201.79   48.291  3.3653 50.719  3.2865 -2.427414      4.703868  
1 1 1 3   -5  25 o 61.838  2.5204 36985.84   3003.66   42071.29   4202.25   31673.70   4294.88   65.924  3.3113 57.139  3.9158 8.785423       5.128196  
1 1 1 3   -5  26 o 113.752 3.4556 125059.90  7582.45   124625.00  10660.97  125505.00  10786.53  113.502 4.8750 113.901 4.9153 -0.3990021     6.922866  
1 1 1 3   -5  27 o 22.666  2.1940 5007.24    948.393   4857.46    1314.69   5169.76    1369.44   22.207  3.1541 22.920  3.1794 -0.7128525     4.478464  
1 1 1 3   -5  28 o 42.560  1.8997 17525.09   1557.49   17006.60   1896.98   18597.57   2728.26   41.901  2.3537 43.766  3.2511 -1.864601      4.013724  
1 1 1 3   -5  29 o 18.485  2.3714 3353.53    827.047   3296.94    1149.90   3414.18    1190.40   18.184  3.3994 18.505  3.4582 -0.3206406     4.849190  
1 1 1 3   -4  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -4  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -4  2  o 109.348 3.3737 115566.70  7115.90   101281.40  10057.42  129886.10  10069.38  102.288 5.1075 115.892 4.5076 -13.60404      6.812151  
1 1 1 3   -4  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -4  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -4  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -4  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -4  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -4  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -4  9  o 123.265 3.6422 146845.41  8660.87   158858.20  12215.99  134704.59  12280.91  128.169 4.9446 117.988 5.4040 10.18114       7.324817  
1 1 1 3   -4  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -4  11 o 118.410 3.5302 135508.30  8063.79   129663.60  11376.13  141410.59  11431.91  115.768 5.1009 120.916 4.9058 -5.148186      7.077115  
1 1 1 3   -4  12 o 196.404 5.2639 372744.31  19947.84  375736.59  28174.18  369736.41  28246.97  197.122 7.4141 195.536 7.4941 1.585587       10.54187  
1 1 1 3   -4  13 o 226.633 5.9778 496306.41  26140.46  522563.41  36930.48  469942.00  37006.02  232.486 8.2384 220.436 8.7099 12.04968       11.98895  
1 1 1 3   -4  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -4  15 f 288.436 7.4411 803875.88  41414.45  805899.38  58532.21  801847.12  58605.61  288.704 10.516 287.975 10.556 0.7291870      14.89983  
1 1 1 3   -4  16 o 204.168 5.4438 402796.31  21445.26  406268.59  30297.73  399309.91  30358.71  204.976 7.6673 203.207 7.7502 1.768661       10.90196  
1 1 1 3   -4  17 o 294.353 10.734 837748.12  60918.73  837748.12  60918.73  0.0000     0.0000    294.353 10.734 ?       ?      0.000000       10.73448  
1 1 1 3   -4  18 o 46.169  3.3075 20688.46   2929.52   0.0000     0.0000    20688.46   2929.52   ?       ?      46.169  3.3075 0.000000       3.307508  
1 1 1 3   -4  19 o 137.507 5.5689 182877.80  14757.86  182877.80  14757.86  0.0000     0.0000    137.507 5.5689 ?       ?      0.000000       5.568886  
1 1 1 3   -4  20 o 113.742 5.1408 125177.60  11262.99  0.0000     0.0000    125177.60  11262.99  ?       ?      113.742 5.1408 0.000000       5.140762  
1 1 1 3   -4  21 o 93.316  3.0404 84172.09   5471.81   80314.49   7681.22   88146.59   7796.71   91.095  4.3790 95.450  4.2403 -4.354454      6.095548  
1 1 1 3   -4  22 o 15.985  2.2745 2516.94    682.346   3573.81    948.503   1383.29    982.353   19.056  2.6489 12.053  3.7874 7.002975       4.621786  
1 1 1 3   -4  23 o 39.687  2.2383 15257.40   1708.57   17264.38   2383.88   13137.45   2450.05   42.181  2.9449 36.719  3.4972 5.461948       4.571963  
1 1 1 3   -4  24 o 136.179 3.9178 179216.91  10292.61  174368.09  14492.45  184151.80  14620.27  134.263 5.6016 137.989 5.4973 -3.725876      7.848470  
1 1 1 3   -4  25 o 37.183  2.2257 13398.34   1590.93   15669.59   2217.50   10989.26   2283.80   40.181  2.8767 33.545  3.5807 6.636082       4.593116  
1 1 1 3   -4  26 o 24.548  2.1811 5864.84    1023.24   7389.24    1420.41   4220.33    1475.31   27.530  2.7066 20.572  3.8550 6.957874       4.710229  
1 1 1 3   -4  27 o 6.3625  2.2853 326.820    357.401   165.149    489.321   511.700    523.266   6.3785  2.5746 7.8327  2.7703 -1.454160      3.781977  
1 1 1 3   -4  28 o 75.718  2.7563 55433.73   4023.75   60328.23   5642.94   50370.86   5739.17   78.955  3.7112 72.107  4.1388 6.848595       5.558983  
1 1 1 3   -4  29 o 58.053  2.4890 32602.59   2784.07   33323.96   3887.11   31842.76   3989.41   58.645  3.4474 57.311  3.6230 1.333588       5.001046  
1 1 1 3   -3  0  o 121.340 3.6415 142297.09  8523.59   153357.91  12028.63  131141.80  12079.88  125.926 4.9559 116.414 5.3877 9.512245       7.320393  
1 1 1 3   -3  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -3  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -3  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -3  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -3  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -3  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -3  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -3  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -3  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -3  10 o 163.170 6.3952 257481.59  20113.20  0.0000     0.0000    257481.59  20113.20  ?       ?      163.170 6.3952 0.000000       6.395187  
1 1 1 3   -3  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -3  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -3  13 o 97.624  3.1176 92120.07   5870.20   95323.07   8267.52   88863.52   8336.34   99.263  4.3232 95.825  4.5174 3.437820       6.252735  
1 1 1 3   -3  14 o 267.019 9.8192 689398.19  50548.50  0.0000     0.0000    689398.19  50548.50  ?       ?      267.019 9.8192 0.000000       9.819223  
1 1 1 3   -3  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -3  16 o 224.515 5.9234 487069.59  25660.70  504552.00  36255.46  469520.91  36324.05  228.440 8.2316 220.344 8.5524 8.095840       11.87025  
1 1 1 3   -3  17 o 28.536  2.1860 7909.00    1195.53   7656.63    1677.54   8169.47    1704.24   27.981  3.1596 28.921  3.0996 -0.9399471     4.426085  
1 1 1 3   -3  18 o 33.640  3.0578 11017.78   1964.86   11017.78   1964.86   0.0000     0.0000    33.640  3.0578 ?       ?      0.000000       3.057796  
1 1 1 3   -3  19 o 204.679 7.7483 405107.00  30572.08  0.0000     0.0000    405107.00  30572.08  ?       ?      204.679 7.7483 0.000000       7.748294  
1 1 1 3   -3  20 o 71.504  2.6518 49437.00   3655.46   46855.35   5120.19   52120.76   5220.46   69.554  3.8266 73.376  3.6959 -3.821991      5.320015  
1 1 1 3   -3  21 o 63.993  2.5437 39604.75   3137.36   44424.54   4392.55   34585.29   4482.62   67.745  3.3680 59.720  3.9082 8.025005       5.159230  
1 1 1 3   -3  22 o 93.109  3.0355 83800.63   5450.98   77941.73   7652.12   89836.60   7766.88   89.734  4.4293 96.365  4.1835 -6.630753      6.092648  
1 1 1 3   -3  23 o 27.553  2.1608 7375.59    1140.56   8641.50    1588.64   6028.95    1638.51   29.785  2.7945 24.738  3.5296 5.046165       4.501933  
1 1 1 3   -3  24 o 84.008  2.8823 68225.59   4669.25   72041.47   6554.23   64293.23   6653.52   86.286  3.9437 81.488  4.2425 4.797356       5.792396  
1 1 1 3   -3  25 o 65.131  2.5666 41025.54   3221.99   41437.41   4510.45   40596.37   4604.17   65.410  3.5843 64.735  3.6982 0.6756287      5.150189  
1 1 1 3   -3  26 o 46.912  2.3245 21302.33   2099.36   22439.48   2930.84   20104.07   3008.57   48.102  3.1727 45.499  3.4497 2.603550       4.686845  
1 1 1 3   -3  27 o 108.424 3.3463 113622.80  6998.33   105538.90  9836.28   121910.00  9959.13   104.431 4.8908 112.268 4.6032 -7.836441      6.716332  
1 1 1 3   -3  28 o 28.768  2.1878 8037.67    1206.36   7691.92    1679.06   8406.58    1734.38   28.047  3.1545 29.342  3.1079 -1.294704      4.428359  
1 1 1 3   -3  29 o 23.694  2.2608 5470.21    1021.95   4998.71    1412.82   5987.65    1480.04   22.507  3.3526 24.699  3.1764 -2.191961      4.618395  
1 1 1 3   -2  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -2  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -2  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -2  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -2  4  o 88.390  4.1887 75610.31   7129.79   75610.31   7129.79   0.0000     0.0000    88.390  4.1887 ?       ?      0.000000       4.188717  
1 1 1 3   -2  5  o 94.881  3.0745 87018.26   5626.12   85100.91   7955.02   88937.07   7958.04   93.775  4.4049 95.875  4.3091 -2.099213      6.162102  
1 1 1 3   -2  6  o 94.457  3.0611 86242.55   5576.56   88278.38   7888.45   84208.80   7884.45   95.519  4.2873 93.282  4.3890 2.236931       6.135442  
1 1 1 3   -2  7  o 146.880 4.1453 208484.30  11746.63  215755.30  16610.13  201209.59  16614.35  149.368 5.7690 144.229 5.9778 5.139160       8.307611  
1 1 1 3   -2  8  o 168.383 4.6243 273983.09  15023.31  270484.31  21223.36  277496.91  21269.06  167.238 6.5841 169.398 6.5136 -2.160110      9.261625  
1 1 1 3   -2  9  o 135.521 3.8935 177488.80  10179.46  166501.00  14359.05  188590.20  14433.09  131.190 5.6810 139.650 5.3616 -8.459335      7.811587  
1 1 1 3   -2  10 o 28.819  2.1299 8063.40    1177.04   10564.03   1646.98   5452.88    1682.78   32.973  2.6076 23.458  3.8479 9.515354       4.648203  
1 1 1 3   -2  11 o 287.044 10.500 796667.00  58107.68  0.0000     0.0000    796667.00  58107.68  ?       ?      287.044 10.500 0.000000       10.49997  
1 1 1 3   -2  12 o 234.852 6.1559 532950.38  27896.12  510525.50  39409.04  555471.31  39493.25  229.765 8.8982 239.693 8.5454 -9.928101      12.33706  
1 1 1 3   -2  13 o 118.601 3.5389 135944.50  8096.57   140743.50  11414.57  131085.09  11486.32  120.630 4.9100 116.401 5.1222 4.228859       7.095462  
1 1 1 3   -2  14 o 73.283  2.6700 51925.86   3772.42   49151.78   5310.59   54751.55   5359.76   71.241  3.8746 75.210  3.7015 -3.968819      5.358487  
1 1 1 3   -2  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -2  16 o 117.749 3.5193 134000.00  7993.83   136555.00  11275.15  131417.80  11335.06  118.818 4.9244 116.552 5.0478 2.265564       7.051975  
1 1 1 3   -2  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -2  18 o 152.400 4.2667 224444.41  12545.24  222453.80  17690.03  226458.30  17793.72  151.661 6.0520 153.023 6.0330 -1.361893      8.545366  
1 1 1 3   -2  19 o 115.393 3.4778 128692.90  7741.37   128098.50  10892.32  129299.60  11004.44  115.074 4.9126 115.612 4.9401 -0.5380478     6.966980  
1 1 1 3   -2  20 o 97.281  3.1179 91475.29   5850.01   90359.61   8219.39   92620.64   8328.01   96.635  4.4160 97.839  4.4190 -1.203911      6.247248  
1 1 1 3   -2  21 o 23.384  2.1473 5324.50    958.867   3873.69    1334.62   6872.35    1378.53   19.717  3.6391 26.538  2.7286 -6.821531      4.548453  
1 1 1 3   -2  22 o 94.114  3.0527 85617.59   5541.06   76096.51   7786.07   95388.09   7887.40   88.656  4.5629 99.306  4.1217 -10.64955      6.148879  
1 1 1 3   -2  23 o 50.567  2.3516 24743.72   2290.16   22170.72   3202.38   27437.10   3276.43   47.790  3.4940 53.209  3.2033 -5.419323      4.740187  
1 1 1 3   -2  24 o 18.836  2.2043 3472.82    786.711   3304.49    1090.49   3655.52    1136.07   18.230  3.2149 19.203  3.1742 -0.9729404     4.517823  
1 1 1 3   -2  25 o 87.976  2.9513 74818.97   5007.15   69984.63   7029.90   79797.01   7133.60   85.025  4.2952 90.815  4.0779 -5.789413      5.922619  
1 1 1 3   -2  26 o 93.662  3.0674 84799.88   5540.80   86798.54   7783.68   82746.69   7889.14   94.714  4.2663 92.465  4.4309 2.249428       6.150951  
1 1 1 3   -2  27 o 80.337  2.8290 62397.05   4382.19   63434.85   6145.13   61323.19   6250.94   80.956  3.9424 79.587  4.0806 1.369080       5.673960  
1 1 1 3   -2  28 o 58.158  2.4849 32720.32   2784.47   33324.15   3884.18   32081.93   3993.78   58.645  3.4447 57.528  3.6131 1.117603       4.992044  
1 1 1 3   -1  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -1  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -1  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -1  3  o 74.434  2.7272 53570.57   3913.69   55173.10   5534.23   51967.41   5535.34   75.494  3.8082 73.256  3.9270 2.238029       5.470271  
1 1 1 3   -1  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -1  5  o 29.583  3.0414 8540.05    1712.90   0.0000     0.0000    8540.05    1712.90   ?       ?      29.583  3.0414 0.000000       3.041447  
1 1 1 3   -1  6  o 135.456 3.9025 177320.50  10198.16  180451.91  14423.41  174189.91  14421.35  136.594 5.4788 134.195 5.5768 2.398865       7.817839  
1 1 1 3   -1  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -1  8  o 62.506  2.5069 37786.79   3020.05   42141.43   4259.19   33383.51   4282.90   65.977  3.3537 58.676  3.8001 7.301716       5.068357  
1 1 1 3   -1  9  o 60.322  3.4919 35253.70   4050.49   35253.70   4050.49   0.0000     0.0000    60.322  3.4919 ?       ?      0.000000       3.491898  
1 1 1 3   -1  10 o 144.695 4.0944 202328.20  11429.91  191022.70  16131.39  213726.59  16197.48  140.525 5.9577 148.667 5.6519 -8.142715      8.212039  
1 1 1 3   -1  11 o 141.911 4.0383 194618.59  11056.22  199559.50  15603.62  189636.80  15668.29  143.649 5.6356 140.019 5.8069 3.629486       8.091974  
1 1 1 3   -1  12 o 190.815 5.1373 351834.00  18913.99  357334.91  26710.66  346301.91  26786.35  192.235 7.2076 189.235 7.3436 3.000427       10.28971  
1 1 1 3   -1  13 f 118.808 3.5415 136420.41  8116.72   136897.70  11445.87  135937.50  11511.96  118.964 4.9931 118.544 5.0400 0.4206619      7.094576  
1 1 1 3   -1  14 o 255.547 6.6514 631007.31  32797.85  622025.19  46349.66  640015.31  46416.74  253.630 9.4794 257.281 9.3575 -3.651123      13.31999  
1 1 1 3   -1  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -1  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   -1  17 o 190.347 5.1266 350111.41  18828.22  352645.69  26586.03  347561.31  26668.42  190.967 7.2218 189.581 7.2977 1.386551       10.26700  
1 1 1 3   -1  18 o 25.754  2.1406 6448.77    1055.05   6035.70    1473.09   6883.82    1511.79   24.803  3.1460 26.531  3.0034 -1.727867      4.349450  
1 1 1 3   -1  19 o 103.828 3.2507 104197.00  6509.99   108278.30  9158.89   100029.80  9254.89   105.799 4.4929 101.671 4.7265 4.127792       6.521138  
1 1 1 3   -1  20 o 131.079 3.8176 166047.41  9653.70   175329.59  13599.55  156619.41  13705.85  134.648 5.2399 127.234 5.5916 7.413544       7.663066  
1 1 1 3   -1  21 o 124.021 3.6581 148651.59  8752.05   143570.41  12328.89  153813.30  12426.22  121.823 5.2527 126.107 5.1129 -4.284348      7.330315  
1 1 1 3   -1  22 o 89.029  2.9738 76621.61   5105.87   83881.89   7180.52   69196.11   7261.76   93.118  4.0023 84.535  4.4639 8.583008       5.995414  
1 1 1 3   -1  23 o 167.154 4.6016 269999.59  14840.28  260858.20  20934.71  279233.50  21040.34  164.229 6.6142 169.932 6.4229 -5.702271      9.219604  
1 1 1 3   -1  24 o 40.429  2.2519 15832.13   1751.27   17687.29   2448.89   13890.35   2505.41   42.694  2.9890 37.768  3.4738 4.925907       4.582747  
1 1 1 3   -1  25 o 51.721  2.3825 25884.92   2373.34   27532.73   3323.00   24169.12   3390.85   53.299  3.2437 49.904  3.5414 3.394863       4.802371  
1 1 1 3   -1  26 o 47.497  2.3380 21836.79   2137.98   24033.14   2989.21   19536.46   3059.13   49.791  3.1244 44.839  3.5620 4.952015       4.738116  
1 1 1 3   -1  27 o 61.932  2.5366 37099.14   3027.48   38181.39   4230.06   35962.59   4334.88   62.784  3.5026 60.915  3.7024 1.869228       5.096631  
1 1 1 3   -1  28 o 24.322  2.2495 5761.21    1044.67   6081.35    1438.09   5403.52    1520.09   24.909  3.0532 23.403  3.4682 1.506804       4.620653  
1 1 1 3   0   0  o 89.166  3.0014 76858.81   5161.06   88216.12   7316.05   65607.77   7281.75   95.499  3.9756 82.300  4.5998 13.19871       6.079730  
1 1 1 3   0   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   0   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   0   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   0   4  o 135.283 5.5485 177017.80  14465.33  177017.80  14465.33  0.0000     0.0000    135.283 5.5485 ?       ?      0.000000       5.548526  
1 1 1 3   0   5  o 111.693 3.4142 120576.10  7355.88   126224.40  10405.38  114933.50  10400.19  114.235 4.7268 108.987 4.9542 5.248222       6.847388  
1 1 1 3   0   6  o 179.542 6.9193 311728.81  23946.50  311728.81  23946.50  0.0000     0.0000    179.542 6.9193 ?       ?      0.000000       6.919262  
1 1 1 3   0   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   0   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   0   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   0   10 o 161.011 4.4652 250520.30  13871.05  260131.00  19593.41  240863.91  19639.93  164.016 6.1969 157.806 6.4581 6.210434       8.950370  
1 1 1 3   0   11 o 135.061 3.8910 176287.20  10138.30  176750.80  14313.90  175820.50  14361.66  135.183 5.4943 134.825 5.5275 0.3581390      7.793600  
1 1 1 3   0   12 f 158.684 4.4023 243330.91  13477.95  224277.80  19033.47  262493.41  19088.04  152.265 6.4876 164.767 6.0088 -12.50241      8.842797  
1 1 1 3   0   13 o 151.652 4.2518 222248.91  12439.99  228969.41  17570.73  215494.50  17614.97  153.875 5.9239 149.263 6.1238 4.611420       8.520168  
1 1 1 3   0   14 o 206.333 7.7776 411673.59  30935.99  411673.59  30935.99  0.0000     0.0000    206.333 7.7776 ?       ?      0.000000       7.777575  
1 1 1 3   0   15 o 107.345 4.7001 111480.20  9720.05   0.0000     0.0000    111480.20  9720.05   ?       ?      107.345 4.7001 0.000000       4.700128  
1 1 1 3   0   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   0   17 o 161.306 6.3179 251631.91  19643.31  251631.91  19643.31  0.0000     0.0000    161.306 6.3179 ?       ?      0.000000       6.317943  
1 1 1 3   0   18 o 143.379 4.0771 198665.91  11277.98  203182.50  15906.49  194100.09  15992.80  144.947 5.6935 141.658 5.8586 3.288498       8.169397  
1 1 1 3   0   19 o 112.213 3.4224 121700.70  7407.87   127571.30  10433.48  115732.80  10519.68  114.845 4.7143 109.364 4.9940 5.480309       6.867587  
1 1 1 3   0   20 o 40.862  2.2447 16171.48   1764.55   15458.01   2467.13   16918.67   2524.76   39.880  3.2310 41.739  3.1555 -1.859249      4.516289  
1 1 1 3   0   21 o 188.432 5.1037 343106.41  18555.34  381793.91  26201.59  304184.00  26281.00  198.727 6.8373 177.321 7.6928 21.40646       10.29219  
1 1 1 3   0   22 o 94.722  3.0721 86728.18   5612.24   78329.02   7898.89   95291.04   7975.49   89.951  4.5620 99.253  4.1702 -9.302368      6.180768  
1 1 1 3   0   23 o 73.185  2.6983 51788.07   3807.06   55292.02   5349.15   48191.30   5419.53   75.582  3.6757 70.532  3.9951 5.049568       5.428744  
1 1 1 3   0   24 o 70.206  2.6450 47660.64   3579.66   41541.45   5021.27   53984.52   5104.57   65.469  3.9904 74.687  3.5492 -9.217987      5.340410  
1 1 1 3   0   25 o 26.507  2.1725 6830.04    1102.36   8494.16    1540.11   5081.83    1578.54   29.533  2.7312 22.642  3.7405 6.891258       4.631540  
1 1 1 3   0   26 o 69.285  2.6460 46420.09   3533.90   46949.11   4948.52   45869.52   5048.36   69.631  3.6932 68.817  3.8135 0.8140793      5.308704  
1 1 1 3   0   27 o 29.825  2.2534 8638.44    1288.34   7940.65    1764.76   9434.69    1885.16   28.490  3.2665 31.096  3.1841 -2.605566      4.561627  
1 1 1 3   1   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   1   1  o 120.924 3.6327 141324.91  8473.94   124904.00  11991.78  157703.00  11976.16  113.601 5.4822 127.704 4.8649 -14.10296      7.329540  
1 1 1 3   1   2  o 126.182 3.7456 153878.20  9117.33   144613.70  12888.78  163157.20  12898.92  122.256 5.4729 129.886 5.1526 -7.629852      7.516732  
1 1 1 3   1   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   1   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   1   5  o 143.374 4.0893 198653.59  11311.14  194456.50  16010.93  202835.50  15981.85  141.788 5.8598 144.822 5.7256 -3.033051      8.192667  
1 1 1 3   1   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   1   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   1   8  o 220.812 5.8400 471140.59  24881.82  463751.31  35178.20  478538.41  35198.22  218.992 8.3331 222.466 8.2068 -3.473679      11.69583  
1 1 1 3   1   9  o 229.696 6.0443 509807.59  26788.56  469128.69  37868.18  550557.81  37901.32  220.237 8.9218 238.640 8.2363 -18.40302      12.14233  
1 1 1 3   1   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   1   11 o 281.764 10.317 767629.62  56042.66  767629.62  56042.66  0.0000     0.0000    281.764 10.317 ?       ?      0.000000       10.31663  
1 1 1 3   1   12 o 250.815 6.5430 607856.62  31665.49  568567.62  44771.04  647183.38  44792.49  242.467 9.5801 258.733 8.9780 -16.26651      13.12950  
1 1 1 3   1   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   1   14 o 203.182 7.6825 399198.50  30090.67  0.0000     0.0000    399198.50  30090.67  ?       ?      203.182 7.6825 0.000000       7.682468  
1 1 1 3   1   15 o 83.517  2.8594 67430.02   4605.09   68740.04   6498.60   66108.68   6526.65   84.278  4.0042 82.641  4.1023 1.637344       5.732587  
1 1 1 3   1   16 o 22.544  3.0915 4999.35    1310.55   0.0000     0.0000    4999.35    1310.55   ?       ?      22.544  3.0915 0.000000       3.091545  
1 1 1 3   1   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   1   18 f 107.340 4.7184 111471.30  9757.09   0.0000     0.0000    111471.30  9757.09   ?       ?      107.340 4.7184 0.000000       4.718355  
1 1 1 3   1   19 o 144.002 4.0943 200395.00  11374.55  209831.41  16056.22  190888.09  16116.05  147.304 5.6546 140.475 5.9541 6.829102       8.211341  
1 1 1 3   1   20 o 22.259  2.1461 4828.50    911.107   3753.23    1275.03   5950.43    1302.40   19.414  3.5307 24.668  2.7824 -5.253366      4.495307  
1 1 1 3   1   21 o 41.423  2.2539 16617.30   1796.21   19562.49   2521.97   13585.29   2558.87   44.915  2.9234 37.336  3.5932 7.578869       4.632150  
1 1 1 3   1   22 o 112.889 3.4343 123169.70  7478.44   116784.40  10539.99  129643.20  10612.60  109.862 4.9808 115.773 4.7567 -5.911636      6.887265  
1 1 1 3   1   23 o 43.049  2.2758 17944.40   1885.29   19187.27   2644.46   16659.81   2688.49   44.469  3.0987 41.398  3.3925 3.070515       4.594656  
1 1 1 3   1   24 o 55.129  2.4288 29403.23   2579.47   26844.67   3616.24   32053.46   3680.44   52.605  3.5810 57.519  3.3275 -4.914310      4.888293  
1 1 1 3   1   25 o 43.632  2.3009 18434.11   1931.93   15578.78   2697.25   21442.17   2768.45   40.012  3.5267 47.023  3.0653 -7.011734      4.672628  
1 1 1 3   1   26 o 80.000  2.8294 61876.71   4364.44   61286.50   6124.97   62485.50   6220.63   79.567  3.9988 80.343  4.0220 -0.7753448     5.671611  
1 1 1 3   1   27 f 25.161  2.2712 6162.98    1091.75   6221.04    1487.59   6095.19    1607.29   25.189  3.1250 24.889  3.4354 0.3001308      4.644076  
1 1 1 3   2   0  o 85.996  2.9449 71492.77   4883.59   76753.08   6912.61   66251.22   6900.29   89.064  4.0293 82.718  4.3346 6.346085       5.918177  
1 1 1 3   2   1  o 48.005  2.3551 22306.19   2176.71   26748.64   3091.43   17938.24   3065.40   52.543  3.0598 42.939  3.7337 9.603874       4.827310  
1 1 1 3   2   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   2   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   2   4  o 54.131  2.4315 28351.35   2535.37   29078.17   3604.25   27639.42   3567.14   54.769  3.4247 53.388  3.4787 1.381058       4.881626  
1 1 1 3   2   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   2   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   2   7  o 146.945 4.1666 208670.70  11812.13  191612.41  16736.07  225602.41  16673.87  140.733 6.1729 152.747 5.6622 -12.01483      8.376442  
1 1 1 3   2   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   2   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   2   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   2   11 o 278.589 10.212 750433.12  54848.29  750433.12  54848.29  0.0000     0.0000    278.589 10.212 ?       ?      0.000000       10.21185  
1 1 1 3   2   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   2   13 o 7.4399  2.3021 531.550    364.441   715.274    468.049   248.642    580.807   8.5871  2.5998 7.1164  2.8278 1.470649       3.841263  
1 1 1 3   2   14 o 215.912 5.7215 450463.81  23836.23  451532.19  33714.17  449396.00  33704.88  216.093 8.0930 215.580 8.1102 0.5131378      11.45740  
1 1 1 3   2   15 o 128.368 3.7516 159251.30  9290.52   151952.80  13127.19  166575.59  13150.39  125.327 5.4366 131.240 5.1988 -5.912270      7.522273  
1 1 1 3   2   16 o 68.766  2.6179 45727.55   3470.30   42614.86   4886.33   48895.42   4929.44   66.322  3.8313 71.068  3.6034 -4.746498      5.259602  
1 1 1 3   2   17 f 97.111  4.4305 91250.56   8287.08   0.0000     0.0000    91250.56   8287.08   ?       ?      97.111  4.4305 0.000000       4.430484  
1 1 1 3   2   18 o 94.940  4.3559 87219.62   7965.23   87219.62   7965.23   0.0000     0.0000    94.940  4.3559 ?       ?      0.000000       4.355891  
1 1 1 3   2   19 o 35.534  2.1987 12239.06   1501.44   12805.43   2106.70   11654.43   2140.40   36.290  3.0337 34.590  3.2420 1.700161       4.440039  
1 1 1 3   2   20 o 79.998  2.8122 61871.59   4337.95   68107.84   6115.69   55556.81   6154.07   83.899  3.7842 75.735  4.2244 8.164520       5.671488  
1 1 1 3   2   21 o 51.754  2.3768 25918.32   2369.22   30991.08   3333.85   20742.42   3367.57   56.570  3.0631 46.191  3.8089 10.37847       4.887772  
1 1 1 3   2   22 o 117.824 3.5500 134171.00  8068.56   153072.80  11384.84  115096.80  11436.67  125.819 4.6937 109.041 5.4483 16.77814       7.191244  
1 1 1 3   2   23 o 55.657  2.4334 29968.35   2609.23   27240.14   3668.97   32760.06   3711.43   52.991  3.6067 58.152  3.3186 -5.161354      4.901139  
1 1 1 3   2   24 f 38.601  2.2543 14437.29   1673.18   16237.67   2334.96   12537.10   2398.81   40.899  2.9766 35.862  3.5085 5.037563       4.601046  
1 1 1 3   2   25 o 50.426  2.3948 24609.04   2325.52   23225.02   3248.41   26064.06   3330.70   48.921  3.4607 51.847  3.3443 -2.925640      4.812555  
1 1 1 3   2   26 f 17.370  2.3571 2966.74    770.306   3561.12    1065.49   2315.89    1114.95   18.971  3.0085 15.191  3.8082 3.780343       4.853130  
1 1 1 3   3   0  o 75.891  2.7649 55686.87   4045.53   61663.30   5723.76   49720.91   5718.74   79.826  3.7231 71.638  4.1514 8.187790       5.576355  
1 1 1 3   3   1  f 141.820 4.0699 194370.30  11135.17  191694.00  15759.12  197038.80  15735.92  140.778 5.8090 142.734 5.7203 -1.955963      8.152657  
1 1 1 3   3   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   3   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   3   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   3   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   3   6  o 123.586 3.6739 147612.50  8758.74   152499.09  12467.05  142849.80  12307.94  125.565 5.1522 121.516 5.2572 4.048882       7.360868  
1 1 1 3   3   7  o 79.853  2.8213 61649.12   4344.01   59855.91   6189.23   63390.13   6098.48   78.626  4.0901 80.929  3.9136 -2.302811      5.660868  
1 1 1 3   3   8  o 166.431 4.6027 267671.19  14779.46  252801.20  20925.82  282471.69  20876.90  161.665 6.7171 170.919 6.3358 -9.253983      9.233741  
1 1 1 3   3   9  o 164.615 4.5584 261860.30  14477.42  250062.80  20501.27  273595.50  20447.17  160.789 6.6164 168.209 6.3056 -7.419800      9.139853  
1 1 1 3   3   10 o 151.041 6.0282 220637.20  17548.42  220637.20  17548.42  0.0000     0.0000    151.041 6.0282 ?       ?      0.000000       6.028200  
1 1 1 3   3   11 o 76.452  3.8842 56583.76   5716.02   0.0000     0.0000    56583.76   5716.02   ?       ?      76.452  3.8842 0.000000       3.884215  
1 1 1 3   3   12 o 221.320 5.8448 473310.19  24959.67  496551.09  35326.20  450142.59  35270.48  226.624 8.0846 215.745 8.4818 10.87947       11.71758  
1 1 1 3   3   13 o 211.898 5.6282 433867.91  23011.19  439485.59  32565.86  428266.31  32519.68  213.193 7.9235 210.447 8.0162 2.746140       11.27126  
1 1 1 3   3   14 o 102.987 3.2341 102515.60  6424.38   102286.20  9090.69   102744.50  9080.19   102.820 4.5897 103.051 4.5740 -0.2312622     6.479747  
1 1 1 3   3   15 o 109.878 3.3750 116689.80  7153.13   118891.40  10110.06  114483.00  10122.05  110.861 4.7331 108.778 4.8304 2.082840       6.762736  
1 1 1 3   3   16 o 120.915 3.6013 141300.20  8400.04   139535.00  11871.68  143070.09  11887.24  120.101 5.1302 121.618 5.0723 -1.517036      7.214436  
1 1 1 3   3   17 o 107.703 3.3305 112116.10  6919.11   107080.00  9780.93   117160.80  9789.26   105.196 4.8274 110.055 4.6161 -4.859406      6.679233  
1 1 1 3   3   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   3   19 o 18.833  3.1097 3515.89    1091.59   3515.89    1091.59   0.0000     0.0000    18.833  3.1097 ?       ?      0.000000       3.109687  
1 1 1 3   3   20 o 51.640  2.3779 25804.74   2365.05   30416.76   3341.72   21176.33   3347.65   56.039  3.0999 46.680  3.7448 9.359192       4.861383  
1 1 1 3   3   21 o 63.080  2.5430 38484.96   3091.61   45601.55   4361.60   31298.74   4382.88   68.642  3.2999 56.791  4.0223 11.85113       5.202702  
1 1 1 3   3   22 o 109.851 3.3894 116633.00  7181.92   128575.30  10141.63  104619.00  10171.98  115.303 4.5635 103.965 5.0817 11.33755       6.829997  
1 1 1 3   3   23 o 8.8277  2.6949 753.214    501.503   1122.32    685.359   327.788    735.789   10.690  3.1242 8.0467  3.1875 2.643229       4.463212  
1 1 1 3   3   24 o 33.058  2.2508 10601.28   1428.41   12316.54   1991.42   8783.65    2050.00   35.595  2.9227 29.943  3.6184 5.651960       4.651376  
1 1 1 3   3   25 o 56.252  2.4755 30613.32   2682.70   29163.21   3773.00   32096.02   3815.16   54.839  3.5822 57.550  3.4485 -2.710815      4.972353  
1 1 1 3   3   26 o 44.765  2.3483 19402.89   2023.02   18197.83   2843.01   20638.91   2879.29   43.276  3.4297 46.117  3.2538 -2.841129      4.727601  
1 1 1 3   4   0  o 105.651 3.3370 107890.40  6800.03   0.0000     0.0000    107890.40  6800.03   ?       ?      105.651 3.3370 0.000000       3.336962  
1 1 1 3   4   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   4   2  f 173.152 4.7638 289722.31  15914.76  292043.50  22516.18  287404.91  22497.56  173.780 6.7218 172.390 6.7708 1.389603       9.540754  
1 1 1 3   4   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   4   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   4   5  o 69.977  2.6751 47352.73   3608.44   47100.66   5148.72   47596.05   5058.67   69.736  3.8379 70.108  3.7499 -0.3716354     5.365752  
1 1 1 3   4   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   4   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   4   8  o 156.422 4.4037 236448.80  13289.75  218591.09  18875.95  254001.80  18714.17  150.317 6.5178 162.077 5.9892 -11.76018      8.851689  
1 1 1 3   4   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   4   10 o 92.826  3.0614 83293.59   5480.61   73356.63   7799.45   92986.21   7702.96   87.036  4.6571 98.047  4.0770 -11.01098      6.189590  
1 1 1 3   4   11 o 247.439 6.4695 591608.12  30888.44  595677.38  43753.45  587564.81  43612.61  248.205 9.1435 246.506 9.1773 1.699524       12.95480  
1 1 1 3   4   12 o 161.144 4.4655 250935.30  13883.40  262278.50  19695.15  239731.70  19573.59  164.692 6.2034 157.434 6.4515 7.258423       8.950146  
1 1 1 3   4   13 o 134.050 3.8800 173658.20  10033.92  177749.80  14229.67  169611.70  14150.85  135.567 5.4462 132.418 5.5458 3.149048       7.772887  
1 1 1 3   4   14 o 164.786 4.5618 262406.91  14503.27  249466.20  20540.81  275272.00  20480.76  160.596 6.6373 168.725 6.2965 -8.128555      9.148738  
1 1 1 3   4   15 o 82.770  2.8654 66232.40   4573.41   67348.28   6485.25   65128.46   6450.45   83.417  4.0377 82.025  4.0849 1.391861       5.743637  
1 1 1 3   4   16 f 102.862 3.2425 102267.80  6433.05   99463.25   9119.75   105045.40  9075.82   101.384 4.6704 104.203 4.5207 -2.818611      6.499958  
1 1 1 3   4   17 o 262.554 6.8345 666086.81  34624.59  655356.81  48992.23  676794.38  48940.94  260.336 9.7619 264.572 9.5944 -4.235718      13.68749  
1 1 1 3   4   18 o 100.407 3.1994 97447.77   6196.01   88200.66   8777.03   106633.80  8748.00   95.454  4.7765 104.998 4.3234 -9.543945      6.442575  
1 1 1 3   4   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   4   20 o 7.2627  2.2179 509.753    339.642   248.657    482.835   765.494    477.858   6.6396  2.5966 8.8445  2.6151 -2.204863      3.685304  
1 1 1 3   4   21 o 52.025  2.4011 26190.67   2405.95   24370.38   3407.17   28001.07   3397.90   50.113  3.5434 53.750  3.2892 -3.636913      4.834745  
1 1 1 3   4   22 o 42.107  2.3110 17171.52   1872.03   14603.20   2636.18   19784.26   2658.88   38.725  3.5649 45.161  3.0668 -6.435703      4.702588  
1 1 1 3   4   23 o 60.835  2.5421 35797.96   2979.94   42202.77   4208.19   29356.03   4220.37   66.028  3.3108 54.992  4.0013 11.03523       5.193411  
1 1 1 3   4   24 o 33.175  2.2765 10677.24   1449.69   9021.32    2046.35   12345.56   2054.00   30.358  3.5578 35.629  3.0134 -5.271259      4.662461  
1 1 1 3   4   25 o 36.018  2.3029 12577.79   1593.48   13711.18   2250.51   11438.32   2256.54   37.552  3.1317 34.243  3.4596 3.308617       4.666564  
1 1 1 3   5   0  o 90.842  3.0403 79774.18   5326.26   0.0000     0.0000    79774.18   5326.26   ?       ?      90.842  3.0403 0.000000       3.040302  
1 1 1 3   5   1  o 197.019 5.3105 375088.00  20187.21  0.0000     0.0000    375088.00  20187.21  ?       ?      197.019 5.3105 0.000000       5.310480  
1 1 1 3   5   2  o 157.546 6.2557 240048.00  18995.32  0.0000     0.0000    240048.00  18995.32  ?       ?      157.546 6.2557 0.000000       6.255672  
1 1 1 3   5   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   5   4  o 187.913 7.2357 341471.81  26209.30  341471.81  26209.30  0.0000     0.0000    187.913 7.2357 ?       ?      0.000000       7.235728  
1 1 1 3   5   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   5   6  o 251.114 9.2854 609727.62  44952.20  0.0000     0.0000    609727.62  44952.20  ?       ?      251.114 9.2854 0.000000       9.285353  
1 1 1 3   5   7  o 240.213 8.9624 557953.81  41503.90  557953.81  41503.90  0.0000     0.0000    240.213 8.9624 ?       ?      0.000000       8.962398  
1 1 1 3   5   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   5   9  o 40.033  2.2643 15524.50   1743.41   16824.45   2523.08   14336.70   2411.79   41.622  3.1626 38.392  3.2844 3.229710       4.559528  
1 1 1 3   5   10 o 180.754 4.9395 315717.09  17226.45  308093.69  24500.65  323170.19  24225.42  178.483 7.1224 182.814 6.8740 -4.331146      9.898461  
1 1 1 3   5   11 o 60.478  2.5241 35378.98   2941.49   30417.43   4236.56   39996.97   4087.26   55.987  3.9435 64.275  3.3039 -8.287853      5.144591  
1 1 1 3   5   12 f 202.343 5.4063 395625.91  21107.00  414771.00  29940.78  376711.91  29759.66  207.119 7.4977 197.362 7.8234 9.756866       10.83613  
1 1 1 3   5   13 o 114.790 3.4973 127353.70  7743.93   119038.50  11018.27  135470.50  10886.07  110.911 5.1582 118.350 4.7727 -7.439346      7.027508  
1 1 1 3   5   14 o 166.320 4.5989 267313.69  14757.42  266018.59  20941.37  268591.41  20799.64  165.851 6.5511 166.655 6.4749 -0.8042908     9.210934  
1 1 1 3   5   15 o 100.417 3.2008 97465.97   6199.33   97191.70   8822.23   97733.48   8713.16   100.222 4.5701 100.505 4.5005 -0.2826767     6.414108  
1 1 1 3   5   16 o 64.666  2.5771 40442.57   3211.89   40034.31   4578.37   40838.21   4507.06   64.283  3.7036 64.933  3.6084 -0.6496887     5.170796  
1 1 1 3   5   17 o 17.410  2.2676 2976.31    744.318   2636.03    1048.70   3321.74    1056.59   16.214  3.4548 18.295  3.1012 -2.080397      4.642544  
1 1 1 3   5   18 o 32.679  2.2204 10359.35   1392.97   9597.32    1979.43   11106.96   1960.61   31.351  3.3197 33.779  3.0379 -2.427927      4.499898  
1 1 1 3   5   19 o 71.256  2.6892 49097.70   3694.01   48681.64   5249.66   49505.75   5198.94   70.900  3.8485 71.503  3.7784 -0.6030884     5.393240  
1 1 1 3   5   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   5   21 f 97.301  4.4969 91614.55   8427.30   91614.55   8427.30   0.0000     0.0000    97.301  4.4969 ?       ?      0.000000       4.496927  
1 1 1 3   5   22 o 50.473  2.4183 24655.96   2350.41   24172.24   3339.99   25130.52   3308.21   49.912  3.4870 50.903  3.3845 -0.9913826     4.859438  
1 1 1 3   5   23 o 23.625  2.2638 5439.14    1020.24   5317.33    1465.40   5553.73    1421.29   23.226  3.3650 23.772  3.1753 -0.5461330     4.626593  
1 1 1 3   5   24 o 18.554  2.3376 3376.75    819.052   3063.83    1184.22   3663.70    1134.04   17.490  3.6253 19.227  3.1642 -1.737032      4.811911  
1 1 1 3   6   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   6   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   6   2  f 225.628 8.4949 492265.00  36948.96  0.0000     0.0000    492265.00  36948.96  ?       ?      225.628 8.4949 0.000000       8.494871  
1 1 1 3   6   3  o 214.366 8.1005 444357.19  33474.48  0.0000     0.0000    444357.19  33474.48  ?       ?      214.366 8.1005 0.000000       8.100463  
1 1 1 3   6   4  o 106.585 4.7209 109911.50  9693.34   0.0000     0.0000    109911.50  9693.34   ?       ?      106.585 4.7209 0.000000       4.720917  
1 1 1 3   6   5  o 89.206  3.0136 76927.49   5184.25   63897.04   7377.42   89639.38   7286.68   81.210  4.7244 96.269  3.9276 -15.05994      6.143767  
1 1 1 3   6   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   6   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   6   8  o 109.855 3.4050 116643.10  7215.11   113321.30  10311.09  119830.00  10099.61  108.219 4.9468 111.300 4.7094 -3.081009      6.829991  
1 1 1 3   6   9  o 96.732  3.1386 90446.99   5855.49   88646.09   8399.22   92149.88   8167.46   95.706  4.5574 97.593  4.3444 -1.887016      6.296352  
1 1 1 3   6   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   6   11 o 72.447  2.7107 50751.30   3785.93   51037.25   5450.61   50484.75   5262.56   72.597  3.9021 72.208  3.7871 0.3890381      5.437668  
1 1 1 3   6   12 o 93.751  3.0990 84962.23   5603.06   82284.16   8046.70   87482.88   7806.61   92.201  4.5330 95.088  4.2620 -2.887375      6.221960  
1 1 1 3   6   13 o 250.284 6.5594 605289.38  31677.42  599805.50  44953.62  610698.31  44645.26  249.057 9.3629 251.317 9.2142 -2.259979      13.13644  
1 1 1 3   6   14 o 171.064 4.7122 282778.31  15552.34  286700.31  22127.94  278949.69  21863.12  172.182 6.6672 169.835 6.6789 2.347351       9.437099  
1 1 1 3   6   15 o 44.113  2.3269 18842.45   1975.28   18039.51   2853.93   19580.77   2736.68   43.084  3.4591 44.919  3.1752 -1.835155      4.695413  
1 1 1 3   6   16 o 98.843  3.1879 94436.79   6077.24   96431.59   8685.17   92523.16   8506.65   99.831  4.5166 97.783  4.5169 2.048279       6.387636  
1 1 1 3   6   17 o 32.093  2.2305 9993.50    1373.83   9140.70    1975.81   10791.73   1911.56   30.579  3.4034 33.295  3.0052 -2.716831      4.540287  
1 1 1 3   6   18 o 42.535  2.3149 17521.62   1894.34   19032.61   2718.88   16096.12   2640.84   44.281  3.2010 40.687  3.3917 3.593884       4.663699  
1 1 1 3   6   19 o 88.068  3.0027 74978.42   5099.50   72535.08   7274.16   77339.71   7151.00   86.561  4.3655 89.399  4.1533 -2.838066      6.025568  
1 1 1 3   6   20 o 16.772  2.4933 2775.83    783.081   1949.67    1094.08   3643.64    1121.31   14.011  3.9005 19.177  3.1361 -5.166137      5.004850  
1 1 1 3   6   21 o 70.407  3.8092 48006.01   5160.09   0.0000     0.0000    48006.01   5160.09   ?       ?      70.407  3.8092 0.000000       3.809208  
1 1 1 3   6   22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   6   23 o 81.314  2.9069 63927.18   4557.57   63646.00   6500.81   64198.97   6391.35   81.080  4.1656 81.437  4.0769 -0.3568802     5.828670  
1 1 1 3   6   24 o 18.008  2.4002 3186.85    813.967   3942.25    1174.41   2488.52    1129.17   19.963  3.1506 15.739  3.7655 4.224092       4.909774  
1 1 1 3   7   0  o 290.787 10.635 817578.38  59622.96  0.0000     0.0000    817578.38  59622.96  ?       ?      290.787 10.635 0.000000       10.63510  
1 1 1 3   7   1  o 240.601 6.3246 559361.88  29362.00  0.0000     0.0000    559361.88  29362.00  ?       ?      240.601 6.3246 0.000000       6.324644  
1 1 1 3   7   2  o 171.633 4.7273 284662.00  15654.12  0.0000     0.0000    284662.00  15654.12  ?       ?      171.633 4.7273 0.000000       4.727295  
1 1 1 3   7   3  o 69.103  2.6810 46179.86   3571.08   0.0000     0.0000    46179.86   3571.08   ?       ?      69.103  2.6810 0.000000       2.680985  
1 1 1 3   7   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   7   5  f 80.888  4.0089 63333.41   6242.92   0.0000     0.0000    63333.41   6242.92   ?       ?      80.888  4.0089 0.000000       4.008938  
1 1 1 3   7   6  o 77.914  3.9325 58767.34   5898.02   0.0000     0.0000    58767.34   5898.02   ?       ?      77.914  3.9325 0.000000       3.932490  
1 1 1 3   7   7  o 106.330 3.3328 109278.80  6835.39   100432.00  9752.19   117822.00  9583.42   101.864 4.9724 110.370 4.5056 -8.506516      6.710092  
1 1 1 3   7   8  o 89.875  3.0009 78084.04   5201.33   78209.26   7472.97   77966.38   7243.98   89.894  4.3172 89.760  4.1905 0.1340103      6.016551  
1 1 1 3   7   9  o 194.466 5.2334 365426.69  19636.38  372372.81  27904.10  358612.59  27637.87  196.238 7.3761 192.570 7.4457 3.667801       10.48074  
1 1 1 3   7   10 o 137.780 4.0012 183458.30  10635.23  170344.91  15173.48  196121.91  14910.92  132.688 5.9364 142.412 5.4316 -9.724655      8.046309  
1 1 1 3   7   11 o 155.201 4.3853 232773.00  13130.70  217410.20  18719.46  247653.50  18423.30  149.911 6.4812 160.037 5.9714 -10.12560      8.812737  
1 1 1 3   7   12 o 187.799 5.0997 340805.09  18478.60  336443.09  26270.59  345076.69  25996.94  186.519 7.3073 188.907 7.1388 -2.388062      10.21566  
1 1 1 3   7   13 o 86.104  2.9612 71673.28   4916.61   65841.95   7055.15   77179.13   6855.43   82.456  4.4470 89.314  3.9846 -6.858032      5.970967  
1 1 1 3   7   14 o 83.019  2.9055 66632.78   4651.18   64259.92   6677.41   68869.12   6482.45   81.466  4.2590 84.358  3.9904 -2.891930      5.836319  
1 1 1 3   7   15 o 47.717  2.3734 22040.22   2180.27   22123.22   3155.72   21964.41   3015.78   47.741  3.4459 47.579  3.3026 0.1623917      4.773002  
1 1 1 3   7   16 o 15.946  2.2742 2504.99    680.530   2458.84    983.417   2547.39    942.702   15.659  3.3531 15.962  3.1700 -0.3031054     4.614340  
1 1 1 3   7   17 o 9.0721  2.3872 823.464    423.833   578.057    599.800   1068.20    598.981   8.3537  2.9649 10.370  2.8856 -2.016377      4.137353  
1 1 1 3   7   18 o 95.560  3.1685 88274.15   5839.36   79573.66   8352.86   96590.72   8166.50   90.653  4.7882 99.926  4.2415 -9.273125      6.396616  
1 1 1 3   7   19 o 110.235 3.4374 117452.10  7308.78   120199.00  10435.28  114807.00  10239.84  111.465 4.8594 108.930 4.8800 2.534561       6.886789  
1 1 1 3   7   20 o 38.935  2.3366 14691.00   1748.85   17318.83   2510.35   12212.97   2437.75   42.237  3.0992 35.379  3.6188 6.857609       4.764507  
1 1 1 3   7   21 o 54.401  2.5060 28637.63   2625.75   33856.23   3765.47   23698.18   3663.38   59.121  3.3112 49.389  3.8718 9.732014       5.094583  
1 1 1 3   7   22 o 138.450 4.0233 185246.80  10746.00  198743.30  15272.74  172014.20  15122.65  143.359 5.5269 133.340 5.8872 10.01895       8.074995  
1 1 1 3   7   23 o 33.867  3.2659 11178.09   2109.55   0.0000     0.0000    11178.09   2109.55   ?       ?      33.867  3.2659 0.000000       3.265881  
1 1 1 3   8   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   8   1  o 277.480 10.176 744470.50  54438.46  0.0000     0.0000    744470.50  54438.46  ?       ?      277.480 10.176 0.000000       10.17607  
1 1 1 3   8   2  o 267.272 9.8345 690706.38  50674.77  0.0000     0.0000    690706.38  50674.77  ?       ?      267.272 9.8345 0.000000       9.834453  
1 1 1 3   8   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   8   4  o 264.360 9.7529 675742.31  49706.37  0.0000     0.0000    675742.31  49706.37  ?       ?      264.360 9.7529 0.000000       9.752862  
1 1 1 3   8   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   8   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   8   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   8   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   8   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   8   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   8   11 o 153.237 6.1567 227104.80  18182.60  227104.80  18182.60  0.0000     0.0000    153.237 6.1567 ?       ?      0.000000       6.156702  
1 1 1 3   8   12 o 149.379 4.2474 215640.80  12240.72  206566.20  17419.38  224493.00  17204.60  146.130 6.1865 152.363 5.8579 -6.232910      8.519870  
1 1 1 3   8   13 o 68.537  2.6614 45425.61   3515.89   46279.78   5056.21   44625.93   4892.29   69.126  3.8022 67.879  3.7466 1.247086       5.337928  
1 1 1 3   8   14 o 62.639  2.5828 37951.44   3117.63   36768.39   4492.19   39050.73   4330.26   61.591  3.7951 63.495  3.5455 -1.904270      5.193600  
1 1 1 3   8   15 o 41.633  2.3191 16788.47   1857.24   16362.31   2684.59   17179.65   2572.09   41.022  3.4198 42.059  3.1904 -1.037064      4.676907  
1 1 1 3   8   16 o 44.613  2.3581 19272.26   2024.41   18370.57   2919.65   20107.15   2809.42   43.476  3.5071 45.519  3.2166 -2.042763      4.758814  
1 1 1 3   8   17 o 90.354  3.0562 78920.33   5325.13   81403.63   7605.29   76531.91   7458.60   91.716  4.3058 88.920  4.3566 2.795479       6.125389  
1 1 1 3   8   18 o 53.627  2.4846 27828.87   2566.14   29519.94   3672.17   26214.91   3587.45   55.183  3.4632 51.980  3.5959 3.202713       4.992431  
1 1 1 3   8   19 o 19.828  2.3293 3848.47    874.911   3698.91    1246.64   3993.65    1228.19   19.277  3.4765 20.077  3.2809 -0.7996769     4.780180  
1 1 1 3   8   20 o 75.726  2.8171 55449.20   4112.58   60966.01   5860.88   50097.95   5772.26   79.367  3.8352 71.908  4.1745 7.458183       5.668788  
1 1 1 3   8   21 o 12.395  2.6191 1539.95    607.282   1524.52    860.267   1555.27    857.393   12.393  3.4618 12.502  3.4424 -0.1090555     4.882015  
1 1 1 3   8   22 o 42.800  2.3930 17743.79   1970.09   20560.43   2811.74   15027.48   2761.20   46.034  3.1823 39.277  3.6832 6.756889       4.867554  
1 1 1 3   9   0  o 134.784 3.8964 175565.91  10131.65  0.0000     0.0000    175565.91  10131.65  ?       ?      134.784 3.8964 0.000000       3.896439  
1 1 1 3   9   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   9   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   9   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   9   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   9   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   9   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   9   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   9   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   9   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   9   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   9   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   9   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   9   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   9   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   9   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   9   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   9   17 o 34.115  3.2405 11339.13   2109.30   0.0000     0.0000    11339.13   2109.30   ?       ?      34.115  3.2405 0.000000       3.240480  
1 1 1 3   9   18 o 48.149  3.4589 22501.55   3194.89   22501.55   3194.89   0.0000     0.0000    48.149  3.4589 ?       ?      0.000000       3.458928  
1 1 1 3   9   19 o 64.742  2.6555 40542.16   3313.18   36505.33   4696.79   44540.57   4674.38   61.357  3.9853 67.822  3.5815 -6.465439      5.358153  
1 1 1 3   9   20 o 66.025  2.6846 42162.80   3415.99   33217.32   4833.17   51091.75   4828.71   58.493  4.3088 72.658  3.4511 -14.16499      5.520477  
1 1 1 3   9   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   10  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   10  1  o 73.956  2.7127 52884.68   3867.79   0.0000     0.0000    52884.68   3867.79   ?       ?      73.956  2.7127 0.000000       2.712669  
1 1 1 3   10  2  o 126.482 3.7212 154609.59  9079.60   0.0000     0.0000    154609.59  9079.60   ?       ?      126.482 3.7212 0.000000       3.721166  
1 1 1 3   10  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   10  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   10  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   10  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   10  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   10  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   10  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   10  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   10  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   10  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   10  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   10  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   10  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   10  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   10  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   10  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   10  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   10  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   11  0  o 199.587 5.3105 384920.91  20450.86  0.0000     0.0000    384920.91  20450.86  ?       ?      199.587 5.3105 0.000000       5.310503  
1 1 1 3   11  1  o 218.667 5.7938 462028.50  24445.11  0.0000     0.0000    462028.50  24445.11  ?       ?      218.667 5.7938 0.000000       5.793792  
1 1 1 3   11  2  o 139.632 5.6314 188571.30  15154.42  0.0000     0.0000    188571.30  15154.42  ?       ?      139.632 5.6314 0.000000       5.631399  
1 1 1 3   11  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   11  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   11  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   11  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   11  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   11  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   11  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   11  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   11  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   11  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   11  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   11  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   11  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   11  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   11  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   11  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   11  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   11  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   12  0  o 97.222  3.1184 91364.56   5847.42   0.0000     0.0000    91364.56   5847.42   ?       ?      97.222  3.1184 0.000000       3.118395  
1 1 1 3   12  1  o 161.827 4.4981 253068.41  14043.96  0.0000     0.0000    253068.41  14043.96  ?       ?      161.827 4.4981 0.000000       4.498109  
1 1 1 3   12  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   12  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   12  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   12  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   12  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   12  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   12  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   12  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   12  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   12  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   12  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   12  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   12  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   12  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   12  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   12  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   12  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   12  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   13  0  o 43.194  2.2814 18065.94   1896.34   0.0000     0.0000    18065.94   1896.34   ?       ?      43.194  2.2814 0.000000       2.281414  
1 1 1 3   13  1  o 54.839  2.4291 29095.34   2566.13   0.0000     0.0000    29095.34   2566.13   ?       ?      54.839  2.4291 0.000000       2.429077  
1 1 1 3   13  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   13  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   13  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   13  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   13  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   13  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   13  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   13  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   13  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   13  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   13  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   13  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   13  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   13  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   13  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   13  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   13  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   14  0  o 127.917 3.7547 158136.30  9265.50   0.0000     0.0000    158136.30  9265.50   ?       ?      127.917 3.7547 0.000000       3.754748  
1 1 1 3   14  1  o 113.961 3.4717 125520.60  7631.67   0.0000     0.0000    125520.60  7631.67   ?       ?      113.961 3.4717 0.000000       3.471687  
1 1 1 3   14  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   14  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   14  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   14  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   14  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   14  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   14  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   14  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   14  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   14  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   14  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   14  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   14  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   14  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   14  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   14  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   15  0  o 84.686  2.9057 69331.93   4745.05   0.0000     0.0000    69331.93   4745.05   ?       ?      84.686  2.9057 0.000000       2.905653  
1 1 1 3   15  1  o 40.179  3.1794 15685.71   2446.93   0.0000     0.0000    15685.71   2446.93   ?       ?      40.179  3.1794 0.000000       3.179411  
1 1 1 3   15  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   15  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   15  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   15  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   15  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   15  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   15  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   15  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   15  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   15  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   15  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   15  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   15  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   15  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   16  0  o 34.544  2.2162 11569.71   1470.66   0.0000     0.0000    11569.71   1470.66   ?       ?      34.544  2.2162 0.000000       2.216199  
1 1 1 3   16  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   16  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   16  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   16  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   16  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   16  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   16  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   16  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   16  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   16  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   16  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   16  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   16  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   16  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   17  0  o 96.411  3.1438 89849.52   5845.57   0.0000     0.0000    89849.52   5845.57   ?       ?      96.411  3.1438 0.000000       3.143771  
1 1 1 3   17  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   17  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   17  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   17  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   17  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   17  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   17  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   17  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   17  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   17  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   17  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   17  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   17  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   18  0  o 83.691  2.9187 67715.05   4710.13   0.0000     0.0000    67715.05   4710.13   ?       ?      83.691  2.9187 0.000000       2.918701  
1 1 1 3   18  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   18  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   18  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   18  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   18  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   18  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   18  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   18  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   18  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   18  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   18  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   18  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   19  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   19  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   19  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   19  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   19  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   19  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   19  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   19  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   19  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   19  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   19  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   20  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   20  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   20  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   20  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   20  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   20  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   20  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   20  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   20  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   20  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   21  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   21  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   21  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   21  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   21  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   21  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   21  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   21  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   22  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   22  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   22  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   22  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   22  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   22  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   23  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   23  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   23  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   23  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   24  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 3   24  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -29 8  o 22.685  2.6966 5039.27    1158.28   3938.43    1602.40   6243.84    1676.19   19.813  4.3108 25.182  3.5447 -5.369232      5.580984  
1 1 1 4   -29 9  o 20.540  3.6978 4199.04    1412.88   4199.04    1412.88   0.0000     0.0000    20.540  3.6978 ?       ?      0.000000       3.697809  
1 1 1 4   -29 10 o 24.954  2.5160 6074.11    1195.96   5712.32    1739.25   6398.60    1647.19   24.017  3.8822 25.513  3.4299 -1.495813      5.180294  
1 1 1 4   -29 11 o 14.988  3.0008 2246.92    838.267   1959.38    1166.84   2553.59    1205.05   14.098  4.0637 15.947  3.9368 -1.849558      5.657957  
1 1 1 4   -29 12 o 38.773  2.3743 14571.06   1769.36   14796.78   2514.18   14349.59   2490.50   39.000  3.3712 38.400  3.3932 0.6002769      4.783175  
1 1 1 4   -29 13 o 28.988  2.5063 8174.53    1389.27   9361.21    1958.09   6971.63    1971.43   30.958  3.3273 26.579  3.9615 4.378664       5.173437  
1 1 1 4   -29 14 o 13.765  2.9472 1900.04    759.813   2776.25    1147.08   1215.05    1014.22   16.631  3.6699 11.576  3.8655 5.055224       5.330107  
1 1 1 4   -29 15 o 24.844  2.4080 6015.84    1140.86   7407.85    1671.61   4802.09    1560.91   27.512  3.2062 21.985  3.8147 5.526960       4.983147  
1 1 1 4   -28 3  o 18.912  3.3219 3555.57    1168.99   0.0000     0.0000    3555.57    1168.99   ?       ?      18.912  3.3219 0.000000       3.321858  
1 1 1 4   -28 4  o 21.232  2.3315 4405.33    940.262   5383.80    1374.08   3543.72    1289.42   23.407  3.1172 18.833  3.6771 4.573153       4.820631  
1 1 1 4   -28 5  f 34.250  2.4348 11384.14   1599.96   9455.88    2254.28   13341.40   2271.17   31.057  3.8403 37.032  3.2073 -5.975100      5.003456  
1 1 1 4   -28 6  o 11.377  3.2806 1275.81    760.316   1297.66    997.204   1245.47    1175.05   11.802  3.8277 12.002  4.1582 -0.2000332     5.651677  
1 1 1 4   -28 7  o 27.621  2.4371 7424.37    1286.70   7198.33    1785.43   7668.61    1855.95   27.079  3.4956 27.961  3.5144 -0.8823318     4.956846  
1 1 1 4   -28 8  o 6.2935  2.6145 81.379     523.227   209.112    703.682   -76.5644   782.485   7.5692  3.0757 7.2252  3.1074 0.3440146      4.372176  
1 1 1 4   -28 9  o 23.332  2.4646 5315.08    1093.72   4918.55    1553.20   5705.09    1540.40   22.266  3.7448 24.068  3.4094 -1.802038      5.064360  
1 1 1 4   -28 10 o 32.617  2.4364 10330.35   1523.62   10050.77   2171.72   10601.35   2138.14   32.065  3.5674 32.959  3.4083 -0.8939476     4.933855  
1 1 1 4   -28 11 o 5.7358  2.3542 97.935     417.354   -149.1343  771.067   200.313    496.348   7.0084  3.0492 6.5363  2.6085 0.4721279      4.012756  
1 1 1 4   -28 12 o 14.973  2.7212 2232.34    757.898   2436.03    1254.14   2115.16    951.242   15.604  4.1067 14.510  3.4462 1.094049       5.361110  
1 1 1 4   -28 13 o 22.191  2.4292 4811.80    1024.04   5829.78    1587.59   4086.49    1340.08   24.325  3.4784 20.276  3.5517 4.049223       4.971264  
1 1 1 4   -28 14 o 26.444  2.3749 6806.98    1199.94   8759.96    1826.02   5322.67    1591.92   29.949  3.2071 23.194  3.6765 6.754660       4.878699  
1 1 1 4   -28 15 o 27.549  2.3966 7383.83    1262.35   8172.61    1845.55   6690.35    1730.48   28.897  3.3703 26.086  3.5252 2.810646       4.877061  
1 1 1 4   -28 16 o 22.126  2.5788 4791.25    1081.28   6785.54    1616.14   3175.12    1454.87   26.309  3.2499 17.779  4.2875 8.530632       5.379991  
1 1 1 4   -28 17 o 17.131  2.8505 2910.01    909.932   3318.33    1380.16   2596.07    1210.20   18.181  4.0360 16.078  3.9311 2.103565       5.634079  
1 1 1 4   -28 18 o 8.6988  2.9061 685.744    573.265   8.9760     1264.20   860.926    643.195   9.4241  3.9983 9.5736  3.0714 -0.1494398     5.041794  
1 1 1 4   -28 19 f 6.2778  2.6973 -53.0755   588.522   -452.2384  981.079   171.305    735.565   7.4269  3.3247 7.6112  3.1248 -0.1843195     4.562711  
1 1 1 4   -27 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -27 1  o 12.102  2.7612 1471.06    631.041   1845.92    985.962   1210.97    821.290   13.601  3.6696 11.216  3.4534 2.385231       5.039036  
1 1 1 4   -27 2  f 16.329  2.3675 2628.42    724.840   3233.62    1030.03   2034.72    1020.20   18.050  3.0644 14.250  3.6812 3.799500       4.789734  
1 1 1 4   -27 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -27 4  o 33.767  2.3609 11063.47   1529.83   11088.73   2143.95   11037.27   2183.61   33.723  3.3356 33.637  3.4085 0.8640289E-01  4.769100  
1 1 1 4   -27 5  o 23.196  2.5314 5257.40    1115.59   4770.79    1561.18   5765.15    1594.72   21.909  3.8290 24.182  3.5178 -2.272776      5.199693  
1 1 1 4   -27 6  o 7.8569  2.9208 451.828    591.407   96.650     749.229   1038.97    963.303   7.4804  3.1198 10.922  3.7658 -3.441893      4.890259  
1 1 1 4   -27 7  o 5.9232  2.5479 -52.2751   526.268   -8.9589    650.358   -134.4406  895.720   6.7245  2.8609 7.6329  3.3039 -0.9083815     4.370379  
1 1 1 4   -27 8  o 41.264  3.4112 16553.60   2694.08   16553.60   2694.08   0.0000     0.0000    41.264  3.4112 ?       ?      0.000000       3.411198  
1 1 1 4   -27 9  f 7.0881  2.5821 391.536    458.318   547.197    819.227   320.621    552.948   9.0103  3.4189 7.2294  2.7923 1.780897       4.414229  
1 1 1 4   -27 10 o 55.026  2.4491 29295.52   2596.05   35459.30   3753.05   23640.54   3594.81   60.513  3.2231 49.334  3.8025 11.17962       4.984693  
1 1 1 4   -27 11 o 29.272  2.3191 8325.86    1300.32   10575.70   1957.92   6550.40    1739.29   32.948  3.1140 25.798  3.5880 7.149149       4.750870  
1 1 1 4   -27 12 o 17.172  2.6495 2914.05    850.401   4631.26    1362.53   1818.28    1088.42   21.644  3.3694 13.586  3.9274 8.057759       5.174689  
1 1 1 4   -27 13 o 25.625  2.3626 6394.27    1156.00   7838.62    1764.14   5307.38    1530.34   28.301  3.2889 23.181  3.5298 5.120842       4.824531  
1 1 1 4   -27 14 f 24.816  2.2973 5997.71    1088.51   6240.64    1609.55   5792.95    1477.67   25.195  3.3942 24.280  3.2316 0.9154930      4.686498  
1 1 1 4   -27 15 o 32.794  2.3542 10438.41   1481.08   15870.67   2210.26   6011.28    1995.33   40.441  2.8482 24.584  4.3624 15.85674       5.209918  
1 1 1 4   -27 16 o 33.648  2.3760 10986.82   1534.01   14411.02   2240.00   7962.63    2105.11   38.513  3.0363 28.446  3.9374 10.06625       4.972140  
1 1 1 4   -27 17 o 37.594  2.3729 13701.69   1713.99   17630.94   2487.74   10151.15   2364.82   42.622  3.0423 32.190  3.8823 10.43184       4.932373  
1 1 1 4   -27 18 o 11.414  3.2510 1288.15    751.109   1125.16    1176.06   1400.43    976.119   11.675  4.1509 12.099  3.7714 -0.4243698     5.608341  
1 1 1 4   -27 19 o 49.437  2.4352 23657.23   2317.87   26988.52   3324.66   20506.72   3233.19   52.766  3.2788 45.937  3.6751 6.828819       4.925161  
1 1 1 4   -27 20 o 14.186  3.0272 2017.98    804.077   1588.73    1277.32   2299.73    1034.85   13.153  4.3362 15.130  3.5951 -1.977139      5.632711  
1 1 1 4   -27 21 f 10.124  3.2546 961.444    721.982   827.352    1142.78   1050.52    931.411   10.804  4.0514 10.885  3.7044 -0.8067226E-01 5.489685  
1 1 1 4   -26 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -26 1  o 15.312  2.4194 2319.57    691.703   2348.63    1008.74   2293.79    950.301   15.291  3.4927 15.117  3.3439 0.1747236      4.835343  
1 1 1 4   -26 2  o 30.424  2.2565 8987.13    1316.37   8107.72    1900.77   9797.65    1824.80   28.766  3.4931 31.711  3.0160 -2.945101      4.614975  
1 1 1 4   -26 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -26 4  o 12.404  3.0080 1545.39    713.027   1461.89    962.962   1646.72    1060.88   12.285  3.7311 13.009  3.9087 -0.7248125     5.403646  
1 1 1 4   -26 5  o 35.079  2.3500 11935.50   1582.82   13033.51   2276.01   10907.12   2202.68   36.595  3.2544 33.430  3.4618 3.164665       4.751370  
1 1 1 4   -26 6  o 19.650  3.6089 3846.58    1319.05   3846.58    1319.05   0.0000     0.0000    19.650  3.6089 ?       ?      0.000000       3.608918  
1 1 1 4   -26 7  o 24.732  2.2889 5956.71    1080.83   7761.12    1633.23   4550.73    1441.68   28.186  3.0489 21.416  3.6144 6.770601       4.728570  
1 1 1 4   -26 8  o 16.392  2.4636 2652.64    755.809   3318.22    1165.77   2170.00    992.714   18.239  3.4356 14.697  3.5399 3.542011       4.932925  
1 1 1 4   -26 9  o 28.922  2.2503 8125.86    1246.99   7808.53    1844.12   8393.19    1692.64   28.227  3.4549 29.326  3.0324 -1.099514      4.596942  
1 1 1 4   -26 10 o 12.957  2.8387 1684.72    690.641   2462.44    1158.67   1256.13    860.146   15.660  3.8571 11.435  3.5364 4.224429       5.232872  
1 1 1 4   -26 11 o 64.635  2.5790 40404.69   3212.76   54379.21   4635.13   27482.68   4457.16   74.975  3.2086 53.169  4.3796 21.80613       5.429173  
1 1 1 4   -26 12 o 28.646  2.3756 7978.12    1302.41   8758.99    1906.54   7294.86    1783.40   29.931  3.3561 27.267  3.4649 2.663671       4.823798  
1 1 1 4   -26 13 o 42.792  2.3445 17735.08   1930.14   11280.02   2719.74   24284.95   2739.64   33.914  4.2453 50.069  2.8450 -16.15469      5.110444  
1 1 1 4   -26 14 o 16.140  2.6890 2583.39    808.710   794.992    1077.09   4894.35    1224.39   10.529  3.9364 22.325  2.9089 -11.79632      4.894560  
1 1 1 4   -26 15 o 66.801  2.6270 43155.47   3382.45   31359.54   4783.60   54950.48   4783.42   56.819  4.3936 75.365  3.2945 -18.54670      5.491563  
1 1 1 4   -26 16 o 6.7167  2.9143 -119.2755  700.396   1154.16    1260.70   -687.7872  842.352   11.953  4.2922 6.3673  2.9383 5.585786       5.201612  
1 1 1 4   -26 17 o 45.428  2.4040 19983.45   2101.58   20903.29   3014.92   19114.09   2931.03   46.404  3.3876 44.358  3.4486 2.046131       4.834146  
1 1 1 4   -26 18 o 25.820  2.4804 6496.94    1221.65   5545.13    1782.65   7339.76    1677.48   23.631  4.0520 27.380  3.2349 -3.748810      5.184847  
1 1 1 4   -26 19 o 25.077  2.5073 6132.83    1197.97   6049.13    1749.98   6206.65    1643.40   24.746  3.7818 25.114  3.4820 -0.3682404     5.140635  
1 1 1 4   -26 20 o 31.129  2.4041 9412.81    1434.11   9094.39    2074.63   9704.21    1984.65   30.478  3.5937 31.528  3.3087 -1.050146      4.884920  
1 1 1 4   -26 21 o 12.961  3.1735 1687.06    787.871   1261.74    1232.94   1980.60    1024.29   12.173  4.2568 14.072  3.7151 -1.899076      5.649947  
1 1 1 4   -26 22 o 30.377  2.4102 8966.24    1402.36   10099.77   2043.67   7957.52    1927.88   32.168  3.3381 28.483  3.5840 3.685690       4.897778  
1 1 1 4   -26 23 o 29.153  2.9629 8291.39    1644.96   8291.39    1644.96   0.0000     0.0000    29.153  2.9629 ?       ?      0.000000       2.962868  
1 1 1 4   -25 0  o 8.4843  2.5738 697.666    458.425   585.696    782.209   756.244    565.772   8.9987  3.3564 8.9744  2.8807 0.2428341E-01  4.423166  
1 1 1 4   -25 1  o 7.9450  2.5047 599.890    429.302   37.313     612.984   1141.46    601.432   6.6510  2.8010 10.690  2.8582 -4.038643      4.001854  
1 1 1 4   -25 2  o 31.421  2.3070 9584.76    1390.13   10981.31   2071.49   8440.54    1875.03   33.568  3.2355 29.373  3.3662 4.194220       4.668997  
1 1 1 4   -25 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -25 4  o 40.464  2.3421 15863.46   1822.41   16346.43   2625.54   15414.44   2531.58   41.008  3.3443 39.816  3.3226 1.192383       4.714210  
1 1 1 4   -25 5  o 23.856  3.4682 5610.65    1551.08   5610.65    1551.08   0.0000     0.0000    23.856  3.4682 ?       ?      0.000000       3.468207  
1 1 1 4   -25 6  o 49.156  2.3710 23386.49   2244.14   31265.05   3270.15   16373.40   3085.31   56.824  2.9905 40.989  3.9464 15.83478       4.951444  
1 1 1 4   -25 7  o 25.278  2.2579 6219.10    1090.64   9046.61    1630.08   3927.53    1467.49   30.480  2.8005 19.815  3.9732 10.66479       4.861002  
1 1 1 4   -25 8  o 88.426  2.9671 75586.37   5059.65   87319.22   7248.60   64437.94   7065.77   95.012  3.9591 81.566  4.5031 13.44579       5.996017  
1 1 1 4   -25 9  o 25.045  2.3781 6111.27    1136.45   6034.78    1676.53   6176.29    1545.78   24.739  3.6160 25.079  3.2693 -0.3403835     4.874809  
1 1 1 4   -25 10 o 20.070  2.6720 3958.23    1009.95   2941.84    1443.57   4932.69    1413.49   17.127  4.3552 22.351  3.3802 -5.223652      5.513062  
1 1 1 4   -25 11 o 74.156  2.7422 53171.83   3920.42   58317.72   5594.38   48206.15   5495.55   77.624  3.7429 70.540  4.0511 7.083878       5.515515  
1 1 1 4   -25 12 o 24.822  2.4243 6006.13    1147.31   3760.31    1542.68   8785.80    1716.27   19.357  4.2439 30.014  3.0011 -10.65716      5.197831  
1 1 1 4   -25 13 o 33.480  2.3636 10877.28   1518.37   6447.27    2082.63   15903.70   2218.40   25.478  4.3912 40.483  2.8558 -15.00497      5.238199  
1 1 1 4   -25 14 o 25.020  2.4749 6103.70    1180.18   2983.49    1572.10   10132.60   1786.41   17.282  4.6210 32.264  2.8979 -14.98177      5.454519  
1 1 1 4   -25 15 o 19.587  2.6827 3773.69    988.135   1514.97    1281.85   7081.55    1551.24   12.957  4.3459 26.910  3.0380 -13.95273      5.302499  
1 1 1 4   -25 16 o 55.376  2.5023 29670.70   2669.11   20538.75   3756.44   38982.32   3793.22   45.920  4.2854 63.462  3.1044 -17.54193      5.291670  
1 1 1 4   -25 17 o 42.211  2.3910 17260.42   1941.17   16570.83   2773.20   17922.87   2718.08   41.277  3.5123 42.956  3.3018 -1.679325      4.820560  
1 1 1 4   -25 18 o 11.008  3.4589 1153.88    819.372   670.600    1168.65   1621.15    1149.13   10.493  4.0576 13.045  4.0959 -2.551866      5.765440  
1 1 1 4   -25 19 o 53.815  2.4806 28023.88   2571.11   29753.54   3657.93   26334.89   3614.67   55.403  3.4357 52.098  3.6151 3.305134       4.987247  
1 1 1 4   -25 20 o 14.448  3.2399 2096.07    881.649   2697.65    1302.05   1586.71    1198.10   16.396  4.1182 13.017  4.1934 3.379149       5.877406  
1 1 1 4   -25 21 o 42.742  3.4404 17754.90   2815.90   17754.90   2815.90   0.0000     0.0000    42.742  3.4404 ?       ?      0.000000       3.440424  
1 1 1 4   -25 22 o 37.597  3.3467 13757.19   2404.56   0.0000     0.0000    13757.19   2404.56   ?       ?      37.597  3.3467 0.000000       3.346673  
1 1 1 4   -25 23 o 16.221  3.0686 2625.00    926.073   3217.57    1355.59   2106.45    1268.11   17.901  4.0199 14.629  4.2423 3.271786       5.844355  
1 1 1 4   -25 24 o 6.9336  2.9150 48.546     662.042   -296.4912  995.861   321.800    886.235   7.7701  3.4206 8.6418  3.4731 -0.8716407     4.874690  
1 1 1 4   -24 0  o 25.566  3.1315 6406.18    1513.90   0.0000     0.0000    6406.18    1513.90   ?       ?      25.566  3.1315 0.000000       3.131502  
1 1 1 4   -24 1  o 40.858  2.3028 16170.67   1809.70   13637.57   2611.65   18510.39   2509.98   37.402  3.6626 43.681  2.9935 -6.278660      4.730287  
1 1 1 4   -24 2  o 50.350  2.4044 24535.52   2331.20   33045.78   3409.03   17060.30   3195.00   58.422  3.0319 41.842  4.0026 16.57939       5.021312  
1 1 1 4   -24 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -24 4  o 34.189  2.2475 11335.63   1475.71   13079.88   2173.31   9843.40    2010.18   36.674  3.0975 31.754  3.3273 4.919779       4.545916  
1 1 1 4   -24 5  o 47.721  2.3478 22042.46   2157.08   28716.81   3154.43   16180.04   2956.34   54.451  3.0115 40.758  3.7997 13.69309       4.848356  
1 1 1 4   -24 6  o 64.957  2.5846 40807.74   3235.83   44267.38   4664.40   37598.07   4492.73   67.613  3.5850 62.287  3.7523 5.326511       5.189633  
1 1 1 4   -24 7  o 80.137  2.8455 62088.95   4396.77   57952.22   6287.70   66047.11   6150.50   77.355  4.2250 82.614  3.8658 -5.258713      5.726659  
1 1 1 4   -24 8  o 23.732  2.4383 5495.69    1101.60   5498.91    1564.93   5492.53    1550.97   23.602  3.5426 23.593  3.5109 0.9544373E-02  4.987591  
1 1 1 4   -24 9  o 89.414  2.9960 77285.59   5166.08   85334.43   7358.21   69461.45   7254.77   93.919  4.0665 84.698  4.4509 9.221443       6.028817  
1 1 1 4   -24 10 o 46.231  2.3947 20692.97   2130.73   22424.36   3050.13   19042.74   2977.79   48.077  3.3052 44.269  3.5118 3.807583       4.822601  
1 1 1 4   -24 11 o 16.186  2.6987 2598.05    813.884   1968.19    1050.37   3544.41    1287.51   14.044  3.7870 18.836  3.6714 -4.792334      5.274487  
1 1 1 4   -24 12 o 46.916  2.0209 21293.58   1826.76   15793.55   2930.27   24789.96   2336.33   40.262  3.8141 50.612  2.3971 -10.34933      4.504795  
1 1 1 4   -24 13 o 32.253  2.3564 10098.10   1457.56   6014.17    1994.63   14777.77   2135.16   24.591  4.3597 39.016  2.8534 -14.42551      5.210476  
1 1 1 4   -24 14 o 37.968  2.3537 13973.60   1717.36   9037.56    2367.49   19455.46   2494.95   30.311  4.1535 44.793  2.8997 -14.48219      5.065617  
1 1 1 4   -24 15 o 18.570  2.6755 3398.46    931.852   4088.48    1303.76   2677.79    1332.39   20.295  3.4497 16.345  4.1990 3.950512       5.434304  
1 1 1 4   -24 16 o 71.464  2.7102 49385.29   3733.64   51558.44   5298.83   47242.50   5261.68   72.974  3.7727 69.837  3.9170 3.137550       5.438428  
1 1 1 4   -24 17 o 28.933  2.5032 8143.96    1384.96   9313.42    1976.63   7016.16    1941.11   30.873  3.3699 26.677  3.8815 4.196379       5.140268  
1 1 1 4   -24 18 o 38.300  2.3840 14218.96   1754.54   15851.85   2508.72   12655.57   2454.75   40.387  3.2437 36.026  3.5754 4.361500       4.827562  
1 1 1 4   -24 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -24 20 o 28.191  3.4484 7788.79    1838.38   0.0000     0.0000    7788.79    1838.38   ?       ?      28.191  3.4484 0.000000       3.448407  
1 1 1 4   -24 21 o 24.589  2.5331 5900.35    1185.69   6431.59    1714.67   5413.56    1641.37   25.561  3.5708 23.383  3.7623 2.178001       5.187081  
1 1 1 4   -24 22 o 9.7063  3.3318 825.731    753.817   1427.56    1130.48   343.889    1011.53   12.437  4.0783 9.1768  3.7026 3.260130       5.508294  
1 1 1 4   -24 23 o 21.299  2.6795 4449.88    1077.85   5388.50    1564.11   3601.07    1487.41   23.353  3.5822 18.941  4.1785 4.411955       5.503829  
1 1 1 4   -24 24 o 25.908  2.5064 6541.99    1238.41   6553.10    1779.39   6531.55    1724.64   25.792  3.6763 25.764  3.5613 0.2770042E-01  5.118451  
1 1 1 4   -24 25 o 15.531  3.0833 2411.83    892.198   2376.02    1321.84   2441.81    1209.19   15.460  4.2810 15.606  3.9954 -0.1468210     5.855761  
1 1 1 4   -23 0  o 36.412  2.2498 12851.21   1574.35   14392.30   2275.99   11437.32   2180.04   38.483  3.0884 34.254  3.3378 4.229294       4.547418  
1 1 1 4   -23 1  o 25.357  2.1946 6255.14    1064.11   5915.87    1547.32   6559.58    1465.75   24.524  3.3549 25.892  2.9859 -1.367876      4.491203  
1 1 1 4   -23 2  o 23.525  2.2204 5391.73    996.852   5483.20    1463.42   5312.55    1361.60   23.601  3.3009 23.249  3.1105 0.3517132      4.535583  
1 1 1 4   -23 3  o 75.697  3.8342 55471.69   5586.89   0.0000     0.0000    55471.69   5586.89   ?       ?      75.697  3.8342 0.000000       3.834226  
1 1 1 4   -23 4  o 16.558  3.6649 2752.10    1140.93   2752.10    1140.93   0.0000     0.0000    16.558  3.6649 ?       ?      0.000000       3.664919  
1 1 1 4   -23 5  o 41.576  2.3275 16743.02   1861.32   18189.67   2685.80   15406.15   2581.89   43.281  3.2367 39.799  3.3915 3.482075       4.688072  
1 1 1 4   -23 6  o 16.124  2.6847 2578.07    806.594   2104.55    1125.81   3077.50    1156.19   14.523  3.9224 17.538  3.5358 -3.015100      5.280843  
1 1 1 4   -23 7  o 43.005  2.3665 17912.36   1957.86   17243.03   2826.43   18529.79   2714.62   42.112  3.5072 43.686  3.2407 -1.574123      4.775196  
1 1 1 4   -23 8  o 82.094  2.8661 65155.00   4536.88   69083.53   6479.93   61377.51   6354.14   84.490  3.9825 79.619  4.1468 4.871071       5.749456  
1 1 1 4   -23 9  o 145.769 4.1419 205343.20  11648.15  203398.80  16542.68  207255.09  16404.13  145.015 5.9194 146.390 5.8140 -1.374710      8.297120  
1 1 1 4   -23 10 o 88.491  3.0126 75700.09   5140.92   49072.17   7307.03   101800.20  7234.25   71.086  5.3622 102.612 3.6564 -31.52591      6.490170  
1 1 1 4   -23 11 o 69.047  2.6766 46104.89   3562.40   30898.55   5041.87   61264.53   5034.12   56.374  4.6730 79.586  3.2824 -23.21137      5.710611  
1 1 1 4   -23 12 o 26.262  2.4304 6716.60    1218.63   2609.11    1645.91   11700.21   1812.97   16.344  4.8587 34.702  2.7271 -18.35885      5.571755  
1 1 1 4   -23 13 o 15.940  2.7256 2522.53    808.880   2199.36    1027.25   3049.91    1312.25   14.799  3.6238 17.425  3.9862 -2.626772      5.387165  
1 1 1 4   -23 14 o 97.300  3.1445 91512.58   5901.01   86886.30   8358.21   96110.38   8332.44   94.748  4.5815 99.672  4.3392 -4.924515      6.310187  
1 1 1 4   -23 15 o 69.615  2.6779 46864.30   3593.45   47398.72   5099.70   46337.27   5064.30   69.960  3.7887 69.169  3.8059 0.7910385      5.370215  
1 1 1 4   -23 16 o 47.012  2.4308 21398.47   2199.44   24119.95   3124.35   18724.76   3096.80   49.873  3.2618 43.881  3.6884 5.991234       4.923790  
1 1 1 4   -23 17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -23 18 o 53.167  3.4202 27407.63   3493.13   0.0000     0.0000    27407.63   3493.13   ?       ?      53.167  3.4202 0.000000       3.420236  
1 1 1 4   -23 19 o 38.763  2.3424 14562.14   1745.37   16583.92   2534.72   12739.16   2406.88   41.318  3.2015 36.154  3.4906 5.164494       4.736438  
1 1 1 4   -23 20 o 22.531  2.5937 4966.77    1107.99   4613.46    1605.90   5287.75    1530.68   21.512  4.0132 23.136  3.5381 -1.624020      5.350147  
1 1 1 4   -23 21 o 57.517  2.2919 31994.58   2540.62   31767.35   3330.49   32310.87   3929.25   57.278  3.0216 57.738  3.5409 -0.4597702     4.654867  
1 1 1 4   -23 22 o 39.961  2.0814 15461.22   1600.73   16188.36   2052.75   14333.01   2556.96   40.861  2.6150 38.369  3.4889 2.492435       4.360107  
1 1 1 4   -23 23 o 36.530  1.9862 12923.40   1395.93   12877.14   2275.56   12951.31   1767.59   36.371  3.2747 36.536  2.5206 -0.1653023     4.132421  
1 1 1 4   -23 24 o 7.6323  3.1369 167.691    742.299   340.672    1280.85   80.211     910.857   10.130  4.1371 8.1631  3.4247 1.966710       5.370650  
1 1 1 4   -23 25 o 7.8244  3.1594 247.229    737.118   -376.0297  1279.27   557.005    901.885   8.8145  3.8787 9.3268  3.5755 -0.5123816     5.275285  
1 1 1 4   -23 26 o 8.0913  3.2411 293.990    769.180   869.736    1034.02   -419.2795  1150.91   10.609  3.8763 8.2244  3.6463 2.384228       5.321720  
1 1 1 4   -22 0  o 21.265  2.1903 4412.84    886.660   3822.98    1291.51   4938.71    1219.45   19.597  3.5430 22.432  2.8814 -2.834827      4.566758  
1 1 1 4   -22 1  o 50.458  2.3782 24638.90   2310.87   24228.72   3350.33   25011.13   3191.57   49.970  3.4938 50.789  3.2713 -0.8191185     4.786234  
1 1 1 4   -22 2  o 30.101  2.2114 8796.44    1276.57   10842.84   1876.48   7033.40    1741.73   33.380  2.9409 26.768  3.4494 6.612690       4.532893  
1 1 1 4   -22 3  o 48.044  2.3722 22342.69   2194.20   23948.31   3179.13   20882.03   3032.23   49.689  3.3322 46.378  3.4093 3.310886       4.767262  
1 1 1 4   -22 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -22 5  o 36.201  2.3479 12707.36   1632.61   12729.25   2337.01   12686.49   2281.70   36.150  3.3870 36.095  3.3100 0.5416489E-01  4.735833  
1 1 1 4   -22 6  o 78.476  2.8141 59543.18   4257.97   59205.23   6086.26   59867.15   5959.11   78.199  4.0439 78.641  3.9363 -0.4425354     5.643319  
1 1 1 4   -22 7  o 51.212  2.4248 25380.99   2391.33   26173.28   3434.79   24635.73   3331.29   51.949  3.4431 50.393  3.4437 1.555920       4.869735  
1 1 1 4   -22 8  o 77.989  2.8119 58807.76   4228.25   56339.22   6026.03   61201.75   5934.33   76.274  4.1061 79.518  3.8760 -3.244118      5.646543  
1 1 1 4   -22 9  o 50.133  2.4238 24325.75   2339.70   19425.38   3328.40   29112.59   3289.62   44.683  3.8961 54.820  3.1201 -10.13712      4.991452  
1 1 1 4   -22 10 o 45.378  2.3885 19938.86   2085.77   12236.54   2929.73   27855.21   2970.15   35.327  4.3886 53.633  2.8781 -18.30556      5.248203  
1 1 1 4   -22 11 o 68.958  2.6748 45985.73   3555.41   28581.21   5032.00   63336.59   5024.23   54.188  4.8601 80.925  3.2213 -26.73749      5.830672  
1 1 1 4   -22 12 o 129.089 3.8080 161048.41  9482.95   112657.60  13436.01  209079.20  13385.95  107.819 6.4827 147.073 4.7190 -39.25335      8.018358  
1 1 1 4   -22 13 o 66.064  2.4595 42202.34   3132.48   39864.46   4182.34   45189.54   4727.59   64.164  3.3872 68.315  3.5960 -4.151733      4.940108  
1 1 1 4   -22 14 o 139.438 3.9973 187896.09  10752.95  192372.09  15236.28  183454.41  15177.81  141.036 5.6051 137.718 5.7192 3.317734       8.007927  
1 1 1 4   -22 15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -22 16 o 17.238  3.4673 2972.61    1114.22   0.0000     0.0000    2972.61    1114.22   ?       ?      17.238  3.4673 0.000000       3.467291  
1 1 1 4   -22 17 o 32.364  2.2312 10162.30   1386.05   10709.93   1959.90   9614.38    1960.43   33.160  3.0963 31.383  3.2831 1.776327       4.512900  
1 1 1 4   -22 18 o 38.992  1.9016 14715.49   1427.63   12854.52   1741.24   18532.05   2493.59   36.401  2.4920 43.708  2.9718 -7.306980      3.878379  
1 1 1 4   -22 19 o 21.981  2.5929 4730.16    1079.49   4033.01    1572.91   5350.90    1484.21   20.063  4.1948 23.296  3.3992 -3.232998      5.399153  
1 1 1 4   -22 20 o 12.387  3.3333 1531.61    814.815   1266.10    1206.99   1753.94    1104.47   12.128  4.2136 13.398  3.9794 -1.269832      5.795690  
1 1 1 4   -22 21 o 44.789  2.0682 19411.47   1784.13   19545.36   2943.42   19333.71   2243.17   44.860  3.4234 44.670  2.6116 0.1901054      4.305834  
1 1 1 4   -22 22 o 34.907  2.3898 11821.03   1601.30   13145.41   2288.68   10551.01   2241.22   36.753  3.2583 32.860  3.5900 3.892269       4.848162  
1 1 1 4   -22 23 o 29.139  2.4499 8256.59    1365.88   9597.75    1957.26   6983.43    1907.00   31.356  3.2807 26.622  3.8184 4.733940       5.034168  
1 1 1 4   -22 24 o 51.136  2.4533 25307.96   2415.71   24039.18   3423.10   26566.75   3409.60   49.766  3.5857 52.343  3.3912 -2.576809      4.935361  
1 1 1 4   -22 25 o 7.9589  3.1323 339.815    706.395   811.899    1061.05   -35.9868   946.687   10.527  3.9126 8.0647  3.4420 2.462659       5.211110  
1 1 1 4   -22 26 o 46.125  2.4205 20599.64   2148.55   20299.97   3047.75   20895.71   3029.35   45.719  3.4780 46.394  3.4048 -0.6752472     4.867134  
1 1 1 4   -22 27 o 14.936  4.1208 2219.25    1227.30   0.0000     0.0000    2219.25    1227.30   ?       ?      14.936  4.1208 0.000000       4.120827  
1 1 1 4   -21 0  o 48.868  2.3495 23112.44   2210.86   23894.51   3207.25   22404.33   3051.80   49.631  3.3661 48.055  3.3086 1.575886       4.719912  
1 1 1 4   -21 1  f 19.919  2.2454 3879.70    848.714   3460.55    1241.32   4247.64    1163.02   18.617  3.5826 20.761  2.9865 -2.144131      4.664133  
1 1 1 4   -21 2  o 94.276  3.0705 85913.74   5582.98   95590.02   8035.79   76884.74   7762.37   99.408  4.1952 89.117  4.5251 10.29059       6.170611  
1 1 1 4   -21 3  o 77.662  2.7678 58312.98   4144.55   67364.91   5971.13   49897.82   5757.28   83.442  3.7148 71.764  4.1721 11.67818       5.586226  
1 1 1 4   -21 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -21 5  o 20.004  2.5434 3926.40    960.374   4288.25    1305.22   3499.23    1418.14   20.810  3.3624 18.676  4.0488 2.133253       5.262983  
1 1 1 4   -21 6  o 81.921  2.8526 64880.61   4506.17   68064.73   6451.44   61847.38   6296.75   83.863  3.9949 79.927  4.0930 3.935989       5.719457  
1 1 1 4   -21 7  o 100.704 3.1901 98022.53   6196.30   110110.20  8857.80   86439.43   8670.97   106.699 4.3075 94.494  4.7669 12.20499       6.424839  
1 1 1 4   -21 8  o 62.836  2.5607 38188.79   3100.84   36229.82   4430.89   40069.10   4341.01   61.138  3.7711 64.322  3.5079 -3.184448      5.150418  
1 1 1 4   -21 9  o 52.985  2.4460 27166.20   2496.16   19825.68   3535.79   34459.64   3524.44   45.126  4.1020 59.660  3.0693 -14.53372      5.123199  
1 1 1 4   -21 10 o 23.181  2.4493 5246.76    1079.93   3065.02    1450.25   7962.32    1617.97   17.472  4.3221 28.561  2.9770 -11.08896      5.248188  
1 1 1 4   -21 11 o 42.184  2.3532 17236.12   1909.45   12416.01   2666.69   22307.70   2735.37   35.641  3.9400 47.973  2.9670 -12.33184      4.932178  
1 1 1 4   -21 12 o 75.956  2.6437 55776.43   3872.06   56959.17   5295.92   54418.02   5675.62   76.720  3.5843 74.968  3.9340 1.752251       5.321977  
1 1 1 4   -21 13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -21 14 o 22.852  3.2576 5144.15    1396.95   0.0000     0.0000    5144.15    1396.95   ?       ?      22.852  3.2576 0.000000       3.257565  
1 1 1 4   -21 15 o 47.749  2.3331 22068.50   2144.92   24101.60   3044.74   20065.50   3022.12   49.859  3.1787 45.453  3.4691 4.405708       4.705143  
1 1 1 4   -21 16 f 33.614  1.7409 10939.72   1126.29   11138.40   1357.30   10500.46   2018.22   33.899  2.0833 32.818  3.2260 1.081161       3.840238  
1 1 1 4   -21 17 o 27.108  2.2352 7143.85    1159.75   6469.55    1638.81   7820.35    1641.47   25.662  3.3896 28.294  3.0523 -2.632441      4.561335  
1 1 1 4   -21 18 o 10.708  2.7941 1148.07    583.830   1410.10    820.959   879.951    830.443   11.941  3.3980 10.089  3.4956 1.852074       4.875038  
1 1 1 4   -21 19 o 12.440  2.5471 1549.22    591.283   1730.65    784.285   1310.30    900.008   13.125  3.1369 11.683  3.6181 1.441673       4.788668  
1 1 1 4   -21 20 o 5.0394  2.3684 -637.9202  588.418   -20.8876   934.702   -1042.9740 757.313   8.0445  3.4264 5.4060  2.5827 2.638469       4.290759  
1 1 1 4   -21 21 o 85.136  2.8739 70068.71   4718.31   77398.27   6816.84   63327.90   6537.33   89.442  3.9563 80.875  4.2000 8.567230       5.769938  
1 1 1 4   -21 22 o 46.661  2.4164 21080.27   2170.03   22444.74   3082.71   19740.00   3055.26   48.096  3.3396 45.075  3.5381 3.021015       4.865301  
1 1 1 4   -21 23 o 23.706  2.5776 5490.62    1161.09   5546.45    1678.78   5439.42    1607.58   23.670  3.8013 23.454  3.6694 0.2160053      5.283398  
1 1 1 4   -21 24 o 24.985  2.3424 6080.77    1117.08   5175.38    1487.83   7250.62    1691.22   22.892  3.4744 27.205  3.2855 -4.312744      4.781843  
1 1 1 4   -21 25 o 12.893  3.4346 1661.06    870.488   1889.20    1315.78   1483.49    1160.84   14.052  4.3785 12.654  4.1317 1.397647       6.020124  
1 1 1 4   -21 26 o 42.845  3.4348 17839.16   2818.22   17839.16   2818.22   0.0000     0.0000    42.845  3.4348 ?       ?      0.000000       3.434791  
1 1 1 4   -21 27 f 51.177  2.4619 25348.67   2426.04   25077.13   3435.72   25618.71   3426.17   50.839  3.5211 51.391  3.4725 -0.5519524     4.945377  
1 1 1 4   -21 28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -20 0  o 134.504 3.9090 174837.30  10143.09  166749.80  14468.06  182654.41  14224.03  131.287 5.7201 137.431 5.3696 -6.143997      7.845545  
1 1 1 4   -20 1  o 74.659  2.7226 53894.78   3918.98   59271.17   5665.60   48962.32   5426.66   78.257  3.7598 71.098  3.9680 7.158905       5.466391  
1 1 1 4   -20 2  o 122.451 3.6029 144909.80  8510.79   166448.91  12186.96  124405.30  11890.67  131.204 4.8179 113.375 5.4467 17.82884       7.271726  
1 1 1 4   -20 3  o 57.010  2.4671 31442.15   2709.75   26999.63   3917.13   35519.12   3752.50   52.736  3.8732 60.565  3.2199 -7.828075      5.036760  
1 1 1 4   -20 4  o 44.773  3.2946 19461.63   2828.74   0.0000     0.0000    19461.63   2828.74   ?       ?      44.773  3.2946 0.000000       3.294566  
1 1 1 4   -20 5  o 64.222  3.7057 39958.82   4576.59   39958.82   4576.59   0.0000     0.0000    64.222  3.7057 ?       ?      0.000000       3.705748  
1 1 1 4   -20 6  o 110.230 3.3739 117437.10  7173.86   129243.90  10248.32  106093.00  10045.46  115.601 4.5997 104.701 4.9824 10.89969       6.780941  
1 1 1 4   -20 7  o 146.766 4.1364 208158.09  11712.22  223539.80  16664.51  193143.50  16464.48  152.046 5.6853 141.300 6.0476 10.74550       8.300356  
1 1 1 4   -20 8  o 54.321  2.4404 28550.40   2553.61   21378.46   3645.54   35459.50   3578.11   46.877  4.0671 60.521  3.0714 -13.64424      5.096571  
1 1 1 4   -20 9  o 37.759  2.2911 13817.39   1662.82   9146.57    2354.63   18464.13   2348.56   30.504  4.1009 43.639  2.8016 -13.13505      4.966473  
1 1 1 4   -20 10 o 99.031  3.1811 94796.89   6075.92   74729.00   8641.12   114420.80  8544.99   87.823  5.1170 108.780 4.0748 -20.95665      6.541219  
1 1 1 4   -20 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -20 12 o 78.082  3.9314 59019.84   5909.16   0.0000     0.0000    59019.84   5909.16   ?       ?      78.082  3.9314 0.000000       3.931388  
1 1 1 4   -20 13 o 37.207  1.7253 13396.10   1236.29   14701.27   1503.35   10669.57   2172.86   38.968  2.0044 33.061  3.4541 5.906597       3.993551  
1 1 1 4   -20 14 o 74.266  2.5803 53322.33   3695.10   56542.06   5515.38   50700.20   4977.28   76.430  3.7481 72.373  3.5721 4.057098       5.177670  
1 1 1 4   -20 15 o 57.028  2.4473 31460.86   2689.04   28246.79   3815.87   34631.50   3790.01   53.960  3.6838 59.797  3.2947 -5.836365      4.942239  
1 1 1 4   -20 16 o 17.967  2.0391 3157.38    695.038   2705.18    1138.90   3425.74    877.360   16.414  3.6836 18.670  2.4958 -2.256138      4.449504  
1 1 1 4   -20 17 f 57.894  2.4601 32423.06   2744.30   34426.20   3888.97   30436.20   3873.14   59.613  3.3920 56.028  3.5986 3.585732       4.945278  
1 1 1 4   -20 18 o 26.416  2.2543 6787.15    1139.07   6306.47    1612.62   7265.76    1609.16   25.332  3.3806 27.254  3.1131 -1.921701      4.595672  
1 1 1 4   -20 19 o 76.322  2.7469 56320.52   4042.14   56368.55   5713.96   56272.42   5718.95   76.305  3.8903 76.240  3.8972 0.6561279E-01  5.506602  
1 1 1 4   -20 20 o 52.608  2.4439 26781.88   2476.16   31023.36   3549.84   22762.39   3455.69   56.588  3.2621 48.409  3.7250 8.178867       4.951483  
1 1 1 4   -20 21 o 45.719  2.4070 20238.96   2117.69   21879.74   3015.48   18642.31   2974.65   47.486  3.3089 43.796  3.5474 3.690872       4.851049  
1 1 1 4   -20 22 o 38.124  2.0234 14074.37   1484.41   14502.45   2497.21   13840.45   1845.93   38.606  3.3836 37.774  2.5453 0.8325233      4.234031  
1 1 1 4   -20 23 o 60.041  2.5466 34872.04   2946.14   34188.37   4169.84   35553.50   4163.09   59.391  3.6532 60.574  3.5747 -1.183205      5.111198  
1 1 1 4   -20 24 o 46.043  2.4180 20527.30   2142.56   22980.55   3043.16   18115.90   3017.08   48.676  3.2560 43.160  3.6541 5.515789       4.894269  
1 1 1 4   -20 25 o 36.375  2.3933 12831.44   1671.86   12438.53   2379.50   13214.52   2349.51   35.720  3.4940 36.843  3.3384 -1.122143      4.832454  
1 1 1 4   -20 26 o 19.515  2.7176 3748.45    996.462   3552.12    1398.91   3950.66    1419.74   18.825  3.9729 19.891  3.8349 -1.065750      5.521799  
1 1 1 4   -20 27 o 38.454  2.0754 14319.83   1535.52   16976.27   2570.92   12846.71   1914.51   41.807  3.2088 36.372  2.7459 5.435120       4.223328  
1 1 1 4   -20 28 o 28.252  2.4651 7765.86    1331.53   7540.62    1902.52   7982.12    1864.20   27.707  3.6438 28.544  3.4519 -0.8366547     5.019262  
1 1 1 4   -19 0  o 67.712  2.5917 44337.35   3382.87   50720.71   4893.23   38493.30   4681.96   72.391  3.5106 63.020  3.8656 9.370861       5.221777  
1 1 1 4   -19 1  o 145.108 4.0661 203480.41  11383.26  233990.80  16278.23  174282.20  15924.32  155.574 5.4263 134.205 6.1606 21.36821       8.209626  
1 1 1 4   -19 2  o 106.397 3.2849 109414.70  6741.65   120730.20  9674.95   98734.84   9399.29   111.727 4.4931 101.004 4.8327 10.72271       6.598713  
1 1 1 4   -19 3  o 65.276  2.5654 41208.08   3227.74   42007.35   4667.75   40475.68   4468.22   65.854  3.6849 64.644  3.5933 1.210403       5.146873  
1 1 1 4   -19 4  o 158.808 4.3547 243707.50  13342.81  293400.50  18995.22  195308.00  18746.39  174.222 5.6531 142.055 6.8536 32.16705       8.884198  
1 1 1 4   -19 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -19 6  o 179.876 4.8760 312655.09  16922.42  330273.50  24035.67  295337.69  23829.50  184.820 6.7454 174.745 7.0759 10.07494       9.775914  
1 1 1 4   -19 7  o 79.029  2.7995 60382.86   4265.91   59613.88   6106.43   61115.89   5961.97   78.469  4.0432 79.461  3.8970 -0.9922867     5.615533  
1 1 1 4   -19 8  o 66.865  2.6139 43237.83   3368.90   34212.97   4808.13   51941.21   4721.72   59.375  4.2207 73.266  3.3459 -13.89158      5.386058  
1 1 1 4   -19 9  o 137.362 5.6138 182497.30  14860.54  182497.30  14860.54  0.0000     0.0000    137.362 5.6138 ?       ?      0.000000       5.613775  
1 1 1 4   -19 10 o 116.673 5.2744 131712.80  11853.59  0.0000     0.0000    131712.80  11853.59  ?       ?      116.673 5.2744 0.000000       5.274409  
1 1 1 4   -19 11 o 10.603  3.0580 1108.15    660.591   544.991    1402.83   1268.61    748.810   10.945  4.3796 11.337  3.2515 -0.3915787     5.454631  
1 1 1 4   -19 12 o 128.991 3.9044 160810.59  9715.08   154141.91  14389.34  166396.91  13169.90  126.207 5.9203 131.169 5.2094 -4.961845      7.885880  
1 1 1 4   -19 13 o 103.832 3.2400 104204.70  6488.96   110172.40  9210.74   98324.23   9143.20   106.722 4.4790 100.799 4.7099 5.922943       6.499575  
1 1 1 4   -19 14 o 126.510 3.7129 154677.41  9061.50   140900.20  12843.04  168334.41  12786.94  120.671 5.5258 131.939 5.0276 -11.26802      7.470654  
1 1 1 4   -19 15 o 101.359 3.2212 99303.41   6297.37   100762.50  9001.37   97904.70   8813.27   102.050 4.5790 100.591 4.5486 1.459129       6.454218  
1 1 1 4   -19 16 o 36.514  1.8055 12905.74   1269.23   12894.75   2241.00   12910.93   1540.04   36.401  3.2211 36.500  2.1949 -0.9921265E-01 3.897819  
1 1 1 4   -19 17 o 50.696  2.3707 24870.80   2314.57   24875.87   3282.09   24865.78   3264.59   50.644  3.3750 50.635  3.3575 0.9147644E-02  4.760609  
1 1 1 4   -19 18 o 71.607  2.5162 49572.48   3474.16   48461.50   4663.58   50957.86   5207.74   70.761  3.4229 72.549  3.7295 -1.788673      5.062104  
1 1 1 4   -19 19 o 57.657  2.1991 32146.33   2444.16   32730.77   3879.15   31761.56   3147.51   58.117  3.4721 57.281  2.8543 0.8359222      4.494672  
1 1 1 4   -19 20 o 22.743  2.3107 5046.00    1000.79   4569.68    1419.85   5516.31    1410.86   21.471  3.5481 23.692  3.1625 -2.221313      4.752924  
1 1 1 4   -19 21 o 106.294 3.3139 109204.10  6794.38   109830.60  9608.64   108577.50  9608.75   106.548 4.6811 105.936 4.7085 0.6119614      6.639496  
1 1 1 4   -19 22 o 43.439  2.3982 18276.09   2004.07   20000.61   2855.62   16602.42   2813.22   45.393  3.2796 41.312  3.5608 4.081020       4.840983  
1 1 1 4   -19 23 f 13.830  3.3616 1921.23    888.959   1739.82    1351.12   2059.71    1180.45   13.688  4.4567 14.418  4.0651 -0.7300310     6.032174  
1 1 1 4   -19 24 o 25.312  2.2346 6234.79    1081.15   7134.12    1781.40   5710.37    1360.32   26.955  3.5050 24.135  2.9819 2.819912       4.601859  
1 1 1 4   -19 25 o 19.547  2.7758 3763.24    1018.41   2039.80    1478.76   5318.17    1404.60   14.675  4.6514 23.248  3.2144 -8.572707      5.654050  
1 1 1 4   -19 26 o 25.433  3.5816 6369.18    1710.49   0.0000     0.0000    6369.18    1710.49   ?       ?      25.433  3.5816 0.000000       3.581564  
1 1 1 4   -19 27 o 24.958  2.3137 6066.43    1102.48   6189.62    1463.89   5905.00    1675.80   25.130  3.0807 24.460  3.6600 0.6704903      4.783961  
1 1 1 4   -19 28 o 41.442  2.4010 16639.45   1913.36   17073.05   2713.65   16210.75   2698.22   41.913  3.3812 40.827  3.4545 1.085354       4.833875  
1 1 1 4   -19 29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -18 0  o 103.048 3.2126 102636.50  6385.42   115962.00  9173.78   90113.05   8893.44   109.501 4.3468 96.485  4.7878 13.01545       6.466661  
1 1 1 4   -18 1  o 65.973  2.5697 42090.88   3267.74   48837.98   4753.26   36044.36   4499.72   71.033  3.4755 60.976  3.8407 10.05692       5.179790  
1 1 1 4   -18 2  o 74.040  2.6943 53004.07   3846.11   60397.69   5546.95   46158.20   5337.53   79.004  3.6454 69.022  4.0217 9.981712       5.427988  
1 1 1 4   -18 3  o 99.213  3.1517 95143.13   6031.09   102873.90  8636.62   87785.18   8425.79   103.126 4.3463 95.237  4.5947 7.888779       6.324699  
1 1 1 4   -18 4  o 219.544 5.7774 465740.00  24474.13  505117.09  34723.03  426864.00  34501.32  228.580 7.8777 210.082 8.5216 18.49855       11.60498  
1 1 1 4   -18 5  o 62.225  3.5406 37509.36   4237.15   0.0000     0.0000    37509.36   4237.15   ?       ?      62.225  3.5406 0.000000       3.540555  
1 1 1 4   -18 6  o 125.531 5.2772 152430.00  12764.83  152430.00  12764.83  0.0000     0.0000    125.531 5.2772 ?       ?      0.000000       5.277196  
1 1 1 4   -18 7  o 114.890 4.9552 127693.40  10968.59  127693.40  10968.59  0.0000     0.0000    114.890 4.9552 ?       ?      0.000000       4.955217  
1 1 1 4   -18 8  o 72.051  3.7679 50264.66   5224.70   0.0000     0.0000    50264.66   5224.70   ?       ?      72.051  3.7679 0.000000       3.767947  
1 1 1 4   -18 9  o 29.311  2.2550 8344.98    1266.67   8699.86    1877.37   8048.43    1716.15   29.833  3.3145 28.698  3.1481 1.134253       4.571222  
1 1 1 4   -18 10 o 36.050  2.2304 12596.80   1545.18   11083.28   2213.09   14036.37   2158.36   33.703  3.4487 38.011  2.9636 -4.307896      4.547176  
1 1 1 4   -18 11 o 140.344 3.9997 190344.41  10829.35  199531.50  15359.37  181262.59  15271.05  143.642 5.5473 136.888 5.7897 6.754044       8.018263  
1 1 1 4   -18 12 o 78.810  2.7777 60048.09   4220.94   60768.11   6000.48   59342.84   5938.63   79.233  3.9338 78.295  3.9402 0.9373245      5.567774  
1 1 1 4   -18 13 o 48.709  1.9979 22948.50   1875.37   23793.93   3137.88   22478.71   2339.08   49.530  3.2993 48.183  2.5225 1.347664       4.153123  
1 1 1 4   -18 14 o 30.750  2.2277 9178.53    1313.96   10635.44   1878.93   7784.11    1838.18   33.054  2.9752 28.182  3.4492 4.871675       4.555103  
1 1 1 4   -18 15 o 85.072  2.8878 69963.66   4737.48   73287.92   6722.22   66683.35   6677.62   87.027  4.0105 82.996  4.1796 4.031006       5.792485  
1 1 1 4   -18 16 o 21.721  1.8871 4589.94    783.739   5189.42    1397.46   4314.86    946.623   22.956  3.2424 21.005  2.3752 1.950764       4.019291  
1 1 1 4   -18 17 f 42.756  2.2926 17702.73   1886.13   20208.64   2682.88   15253.91   2652.15   45.645  3.0612 39.591  3.5049 6.054184       4.653561  
1 1 1 4   -18 18 o 57.475  2.4569 31956.12   2720.80   35006.26   3858.01   28938.09   3837.65   60.118  3.3361 54.621  3.6592 5.496731       4.951669  
1 1 1 4   -18 19 o 48.489  2.3512 22756.50   2195.16   22848.14   3109.23   22665.43   3099.65   48.529  3.3379 48.333  3.3413 0.1955757      4.722934  
1 1 1 4   -18 20 o 41.562  1.8827 16714.15   1507.21   16963.77   2595.77   16587.18   1851.25   41.789  3.2418 41.381  2.3259 0.4076118      3.989855  
1 1 1 4   -18 21 o 63.849  2.5546 39427.75   3143.62   38647.36   4440.52   40211.83   4450.99   63.159  3.6562 64.432  3.5912 -1.273521      5.124932  
1 1 1 4   -18 22 o 25.992  2.4856 6583.04    1232.48   5950.40    1792.16   7150.73    1697.67   24.519  3.9165 27.009  3.3248 -2.489952      5.137407  
1 1 1 4   -18 23 o 21.317  2.6979 4457.96    1085.81   5463.67    1584.89   3568.38    1490.58   23.516  3.6046 18.853  4.2014 4.663183       5.535792  
1 1 1 4   -18 24 o 27.578  2.2400 7392.46    1182.77   8599.20    1568.84   5803.33    1800.33   29.714  2.7657 24.197  3.9918 5.516891       4.856288  
1 1 1 4   -18 25 o 26.313  2.5207 6747.17    1265.29   8766.47    1821.65   4864.88    1758.78   29.961  3.1977 22.070  4.2810 7.890926       5.343441  
1 1 1 4   -18 26 o 41.908  2.3955 17014.04   1930.69   14977.72   2737.49   19029.44   2723.39   39.214  3.6569 44.277  3.2067 -5.062756      4.863739  
1 1 1 4   -18 27 o 37.342  2.0709 13505.88   1487.59   14700.05   1902.81   11628.68   2385.71   38.934  2.5446 34.512  3.6339 4.422356       4.436253  
1 1 1 4   -18 28 f 41.150  2.3998 16406.14   1898.81   17743.64   2690.65   15079.16   2680.03   42.741  3.2849 39.356  3.5647 3.384468       4.847486  
1 1 1 4   -18 29 o 13.393  3.3755 1799.74    872.630   2125.34    1294.89   1528.83    1181.12   14.708  4.2931 12.821  4.1663 1.887094       5.982386  
1 1 1 4   -17 0  o 70.618  2.6556 48222.40   3615.25   49615.30   5228.45   46946.34   5004.38   71.581  3.7958 69.627  3.7354 1.954193       5.325512  
1 1 1 4   -17 1  f 44.351  2.3002 19044.52   1963.40   18605.57   2862.29   19434.63   2698.30   43.763  3.4137 44.753  3.1420 -0.9901085     4.639579  
1 1 1 4   -17 2  o 74.316  2.6998 53400.02   3868.34   61002.62   5562.95   46281.80   5382.82   79.400  3.6376 69.113  4.0507 10.28660       5.444258  
1 1 1 4   -17 3  o 76.197  2.7432 56136.04   4030.12   57620.41   5783.98   54735.36   5618.52   77.150  3.8947 75.189  3.8825 1.960663       5.499274  
1 1 1 4   -17 4  o 187.869 5.0502 341054.81  18306.32  372814.31  25981.45  309743.19  25797.62  196.373 6.8615 178.946 7.4815 17.42694       10.15149  
1 1 1 4   -17 5  o 118.208 5.0614 135172.70  11527.73  135172.70  11527.73  0.0000     0.0000    118.208 5.0614 ?       ?      0.000000       5.061433  
1 1 1 4   -17 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -17 7  o 136.383 3.9244 179755.30  10325.45  180764.80  14671.82  178764.70  14533.93  136.709 5.5689 135.950 5.5474 0.7588043      7.860382  
1 1 1 4   -17 8  o 14.335  2.3840 2037.50    636.799   1490.68    924.430   2531.31    878.466   12.335  3.6347 15.935  2.9636 -3.600041      4.689775  
1 1 1 4   -17 9  o 158.664 4.4025 243271.41  13476.87  257505.70  19111.13  229190.91  19007.63  163.190 6.0747 153.930 6.4081 9.259903       8.829766  
1 1 1 4   -17 10 o 111.173 3.3883 119454.80  7266.26   125726.40  10316.40  113280.40  10236.15  114.011 4.6955 108.201 4.9115 5.809830       6.794871  
1 1 1 4   -17 11 o 102.855 3.2249 102252.50  6397.78   101763.20  9078.51   102735.30  9017.46   102.556 4.5955 103.048 4.5424 -0.4920349     6.461548  
1 1 1 4   -17 12 f 155.993 4.5716 235169.50  13757.43  249105.91  18373.34  217384.91  20755.64  160.508 5.9376 149.870 7.1922 10.63725       9.326457  
1 1 1 4   -17 13 o 102.599 3.2228 101745.00  6377.65   91724.91   9042.34   111663.80  8996.56   97.344  4.8250 107.449 4.3445 -10.10444      6.492711  
1 1 1 4   -17 14 o 52.017  2.3807 26182.00   2385.19   23085.38   3391.39   29212.97   3355.25   48.761  3.6274 54.911  3.1775 -6.150612      4.822351  
1 1 1 4   -17 15 o 35.270  1.8070 12043.65   1226.73   13094.01   2200.75   11570.18   1477.58   36.691  3.1359 34.544  2.2267 2.146935       3.846081  
1 1 1 4   -17 16 o 105.920 3.3231 108439.00  6789.16   122718.40  9470.95   93345.34   9737.22   112.650 4.3617 98.186  5.1532 14.46371       6.751306  
1 1 1 4   -17 17 o 25.749  1.8393 6434.71    908.589   7328.92    1133.99   4831.29    1518.48   27.465  2.1552 22.070  3.6930 5.395197       4.275875  
1 1 1 4   -17 18 o 74.208  2.5688 53237.77   3675.75   53846.66   4971.06   52503.25   5459.86   74.596  3.4601 73.638  3.8527 0.9579391      5.178391  
1 1 1 4   -17 19 o 51.487  2.0621 25638.11   2046.25   25892.75   2593.42   25218.13   3330.65   51.718  2.6050 50.991  3.4017 0.7268219      4.284571  
1 1 1 4   -17 20 o 61.127  2.2844 36130.77   2692.03   35207.01   3508.56   37453.01   4197.65   60.307  3.0221 62.180  3.5099 -1.872959      4.631686  
1 1 1 4   -17 21 o 106.374 3.3519 109371.00  6877.22   103489.60  9878.09   114903.30  9580.46   103.407 4.9609 108.990 4.5617 -5.583069      6.739462  
1 1 1 4   -17 22 o 27.341  2.3977 7273.81    1253.23   7878.99    1875.02   6785.16    1684.87   28.350  3.4988 26.290  3.3979 2.060289       4.877283  
1 1 1 4   -17 23 o 55.204  2.2236 29474.83   2365.76   30984.20   3776.69   28500.08   3035.01   56.539  3.4756 54.250  2.9075 2.289333       4.531402  
1 1 1 4   -17 24 o 52.798  2.2146 26965.07   2253.05   30397.29   3614.47   24783.99   2881.33   56.007  3.3572 50.576  2.9630 5.430855       4.477702  
1 1 1 4   -17 25 o 25.282  2.0862 6213.74    1009.50   5509.96    1511.54   6780.40    1356.33   23.645  3.4085 26.361  2.7025 -2.715731      4.349840  
1 1 1 4   -17 26 o 80.737  2.7583 63016.36   4294.44   61457.24   6267.89   64395.81   5895.68   79.674  4.0872 81.577  3.7523 -1.903549      5.548455  
1 1 1 4   -17 27 o 19.000  3.4937 3596.44    1234.69   0.0000     0.0000    3596.44    1234.69   ?       ?      19.000  3.4937 0.000000       3.493705  
1 1 1 4   -17 28 o 47.652  2.1137 21969.21   1940.28   22743.75   3165.48   21503.08   2455.67   48.413  3.4075 47.112  2.7105 1.300411       4.354035  
1 1 1 4   -17 29 o 43.611  1.8650 18398.87   1567.15   17052.96   2240.61   19687.89   2192.74   41.932  2.7826 45.084  2.5286 -3.151482      3.759912  
1 1 1 4   -16 0  o 55.131  2.4132 29404.86   2563.12   36399.51   3727.37   23130.42   3530.26   61.316  3.1584 48.797  3.7755 12.51851       4.922353  
1 1 1 4   -16 1  o 154.561 4.2982 230853.80  12817.29  255459.30  18255.27  206931.09  18000.18  162.548 5.8248 146.251 6.3885 16.29716       8.645261  
1 1 1 4   -16 2  o 159.525 4.4063 245916.70  13561.81  274526.69  19283.19  217915.09  19077.06  168.509 5.9348 150.081 6.5981 18.42847       8.874499  
1 1 1 4   -16 3  o 274.992 7.0943 730681.12  37643.94  782493.12  53335.95  679253.38  53137.75  284.503 9.7217 265.022 10.402 19.48120       14.23806  
1 1 1 4   -16 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -16 5  o 97.890  4.4096 92716.37   8314.73   0.0000     0.0000    92716.37   8314.73   ?       ?      97.890  4.4096 0.000000       4.409574  
1 1 1 4   -16 6  o 167.406 6.5093 271018.09  21004.08  0.0000     0.0000    271018.09  21004.08  ?       ?      167.406 6.5093 0.000000       6.509253  
1 1 1 4   -16 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -16 8  o 69.038  2.6173 46089.91   3483.31   48089.87   4966.67   44153.90   4886.61   70.476  3.6617 67.517  3.7626 2.959328       5.250274  
1 1 1 4   -16 9  o 216.927 5.7417 454705.31  24032.56  467238.41  34029.35  442234.00  33945.16  219.826 8.0292 213.848 8.2349 5.978806       11.50137  
1 1 1 4   -16 10 o 49.769  3.3559 24026.19   3206.65   24026.19   3206.65   0.0000     0.0000    49.769  3.3559 ?       ?      0.000000       3.355915  
1 1 1 4   -16 11 o 37.503  2.2245 13628.93   1603.88   13628.19   2289.69   13629.65   2247.36   37.432  3.1980 37.439  3.1371 -0.7171631E-02 4.479817  
1 1 1 4   -16 12 o 100.811 3.1801 98231.48   6183.56   109707.00  8768.37   86878.15   8721.59   106.505 4.2717 94.733  4.7827 11.77125       6.412606  
1 1 1 4   -16 13 o 56.886  2.2106 31294.70   2423.95   27929.71   3128.58   36348.09   3833.95   53.696  3.0293 61.267  3.2520 -7.571312      4.444293  
1 1 1 4   -16 14 o 56.577  2.4394 30966.12   2659.09   28642.60   3777.25   33248.91   3744.01   54.343  3.6198 58.586  3.3228 -4.242504      4.913625  
1 1 1 4   -16 15 o 64.796  2.3658 40594.61   2955.39   43885.65   4562.14   38214.80   3879.47   67.324  3.5211 62.828  3.2080 4.496124       4.763355  
1 1 1 4   -16 16 o 87.032  2.8268 73218.34   4744.97   78560.11   6724.44   67920.96   6696.45   90.116  3.8729 83.766  4.1524 6.349449       5.678231  
1 1 1 4   -16 17 o 95.891  3.0913 88880.05   5717.13   96810.84   8100.15   81007.40   8070.41   100.041 4.2020 91.478  4.5828 8.562988       6.217614  
1 1 1 4   -16 18 o 71.809  2.6674 49860.89   3692.63   52311.27   5235.70   47435.66   5208.75   73.510  3.6999 69.983  3.8691 3.527748       5.353443  
1 1 1 4   -16 19 o 33.399  2.2507 10820.27   1443.26   10885.15   2051.66   10756.70   2030.65   33.420  3.2186 33.222  3.2048 0.1982689      4.541979  
1 1 1 4   -16 20 o 76.685  2.7525 56856.61   4069.78   54984.05   5756.61   58727.78   5754.46   75.356  3.9697 77.892  3.8372 -2.536682      5.521111  
1 1 1 4   -16 21 o 57.008  2.4591 31439.86   2701.01   31601.83   3817.97   31277.57   3821.66   57.102  3.4787 56.806  3.5006 0.2961426      4.935133  
1 1 1 4   -16 22 o 57.143  2.2287 31578.29   2454.72   28633.50   3157.57   36076.69   3902.61   54.371  3.0190 61.034  3.3235 -6.662621      4.489993  
1 1 1 4   -16 23 o 79.808  2.8385 61580.51   4367.93   65112.54   6177.23   58048.56   6177.15   82.024  3.9109 77.424  4.1464 4.599991       5.699810  
1 1 1 4   -16 24 o 67.171  2.6448 43635.47   3424.20   43917.95   4840.72   43352.57   4844.38   67.337  3.7371 66.899  3.7648 0.4377365      5.304685  
1 1 1 4   -16 25 o 48.659  2.1364 22906.42   2002.70   24374.68   2569.93   20635.97   3195.75   50.172  2.6619 46.087  3.6196 4.084873       4.493026  
1 1 1 4   -16 26 o 49.812  2.4525 24016.66   2351.94   27718.01   3327.38   20320.81   3324.90   53.479  3.2369 45.717  3.8003 7.762726       4.991924  
1 1 1 4   -16 27 o 22.475  2.4387 4934.87    1041.54   5522.81    1402.47   4211.84    1555.28   23.709  3.1402 20.525  4.0675 3.183655       5.138569  
1 1 1 4   -16 28 o 60.423  2.5611 35317.54   2981.74   36322.68   4206.25   34302.24   4227.47   61.228  3.5728 59.487  3.6981 1.740887       5.142060  
1 1 1 4   -16 29 o 20.616  2.3941 4159.51    935.506   4861.64    1367.82   3542.42    1282.32   22.198  3.2901 18.832  3.6577 3.365971       4.919765  
1 1 1 4   -16 30 f 61.221  3.0902 36283.19   3641.80   0.0000     0.0000    36283.19   3641.80   ?       ?      61.221  3.0902 0.000000       3.090244  
1 1 1 4   -15 0  o 57.254  2.4550 31711.27   2708.14   36372.88   3928.44   27489.76   3738.40   61.284  3.3318 53.231  3.6588 8.053448       4.948535  
1 1 1 4   -15 1  o 55.019  2.4132 29285.70   2557.86   34746.26   3690.67   24238.45   3548.25   59.901  3.2020 49.965  3.7036 9.936424       4.895843  
1 1 1 4   -15 2  f 54.596  3.4867 28899.20   3656.98   28899.20   3656.98   0.0000     0.0000    54.596  3.4867 ?       ?      0.000000       3.486661  
1 1 1 4   -15 3  o 30.892  3.0427 9304.06    1791.67   0.0000     0.0000    9304.06    1791.67   ?       ?      30.892  3.0427 0.000000       3.042687  
1 1 1 4   -15 4  o 49.486  2.3408 23698.96   2230.69   29212.91   3205.38   18520.63   3106.29   54.919  3.0340 43.637  3.7215 11.28246       4.801536  
1 1 1 4   -15 5  o 72.807  2.6955 51254.93   3783.46   40113.19   5397.34   62019.09   5305.09   64.305  4.3722 80.069  3.4389 -15.76405      5.562530  
1 1 1 4   -15 6  o 56.154  2.4277 30504.80   2626.49   31086.86   3760.81   29950.60   3669.71   56.635  3.4549 55.587  3.4352 1.047359       4.872097  
1 1 1 4   -15 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -15 8  o 180.409 6.9560 314746.69  24189.67  314746.69  24189.67  0.0000     0.0000    180.409 6.9560 ?       ?      0.000000       6.955953  
1 1 1 4   -15 9  f 81.593  2.8255 64360.98   4445.57   69076.38   6317.04   59734.26   6257.36   84.490  3.8819 78.543  4.1399 5.946983       5.675157  
1 1 1 4   -15 10 o 176.567 5.0647 301283.31  17252.01  256521.80  26363.96  334805.00  22815.07  162.773 8.4154 186.098 6.3575 -23.32541      10.54690  
1 1 1 4   -15 11 o 90.810  2.9627 79712.15   5188.78   74374.47   7268.48   85259.18   7409.65   87.657  4.3068 93.877  4.0969 -6.219254      5.944198  
1 1 1 4   -15 12 o 105.558 3.2747 107695.70  6667.57   118274.10  9447.93   97199.96   9410.92   110.585 4.4329 100.212 4.8774 10.37311       6.590910  
1 1 1 4   -15 13 o 93.864  3.0499 85164.48   5521.22   90353.71   7825.15   80020.03   7791.31   96.641  4.2028 90.924  4.4506 5.717041       6.121425  
1 1 1 4   -15 14 o 35.110  2.2315 11951.28   1505.22   11774.87   2147.86   12121.53   2110.06   34.770  3.2358 35.292  3.1283 -0.5221825     4.500726  
1 1 1 4   -15 15 o 16.472  2.5134 2680.26    774.261   1355.35    1118.57   3898.96    1072.80   12.202  4.0591 19.889  2.8765 -7.687007      4.974971  
1 1 1 4   -15 16 f 48.391  2.3473 22664.69   2187.09   23768.34   3109.30   21583.85   3076.99   49.506  3.2705 47.156  3.4016 2.349480       4.718843  
1 1 1 4   -15 17 o 69.098  2.6240 46169.45   3495.20   47896.81   4956.89   44461.37   4929.13   70.334  3.6620 67.751  3.7823 2.583023       5.264544  
1 1 1 4   -15 18 o 148.696 4.1878 213669.59  12013.86  216053.91  17000.76  211291.20  16979.60  149.466 5.9013 147.805 5.9608 1.661575       8.387869  
1 1 1 4   -15 19 o 75.946  2.7378 55766.01   4008.81   56823.79   5676.97   54713.93   5661.69   76.616  3.8491 75.173  3.9134 1.442787       5.489117  
1 1 1 4   -15 20 o 41.482  2.2941 16666.81   1830.64   16487.41   2592.21   16845.31   2585.63   41.191  3.2859 41.642  3.2407 -0.4510231     4.615114  
1 1 1 4   -15 21 o 83.545  2.8727 67477.47   4628.09   64356.54   6540.07   70608.04   6550.15   81.532  4.1674 85.419  3.9816 -3.886955      5.763746  
1 1 1 4   -15 22 o 60.079  2.2980 34904.67   2661.31   30934.25   3453.39   40710.72   4176.07   56.511  3.1771 64.845  3.3461 -8.333874      4.614127  
1 1 1 4   -15 23 o 56.211  2.4862 30570.07   2692.21   30947.06   3840.88   30205.96   3774.70   56.502  3.5377 55.819  3.5195 0.6821671      4.990261  
1 1 1 4   -15 24 o 79.517  2.8294 61131.39   4338.05   54626.61   6121.59   67693.19   6148.36   75.095  4.2383 83.641  3.8164 -8.546219      5.703328  
1 1 1 4   -15 25 o 62.949  2.3966 38318.52   2908.13   37348.80   3834.40   39631.68   4462.00   62.110  3.2076 63.962  3.6271 -1.852528      4.841966  
1 1 1 4   -15 26 o 50.158  2.4452 24350.48   2361.45   23070.02   3333.30   25640.67   3345.94   48.749  3.5653 51.419  3.3884 -2.670036      4.918558  
1 1 1 4   -15 27 o 40.862  2.0436 16163.05   1607.54   17742.94   2035.98   13547.69   2619.55   42.795  2.4741 37.275  3.6872 5.519482       4.440343  
1 1 1 4   -15 28 f 60.618  2.5668 35544.83   2998.04   38812.13   4227.76   32239.83   4252.08   63.304  3.4715 57.655  3.8408 5.649368       5.177143  
1 1 1 4   -15 29 o 36.495  2.0196 12900.00   1417.86   11835.48   2351.78   13507.87   1777.15   34.830  3.5457 37.320  2.4799 -2.489513      4.326873  
1 1 1 4   -15 30 o 41.029  2.0319 16294.61   1604.98   15247.02   2648.58   16902.52   2017.62   39.582  3.5009 41.763  2.5132 -2.180660      4.309599  
1 1 1 4   -14 0  o 69.482  3.8349 46759.24   5125.87   46759.24   5125.87   0.0000     0.0000    69.482  3.8349 ?       ?      0.000000       3.834884  
1 1 1 4   -14 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -14 2  o 81.824  2.8427 64726.73   4485.17   67953.71   6409.42   61630.16   6278.58   83.795  3.9720 79.786  4.0884 4.009125       5.700158  
1 1 1 4   -14 3  o 206.092 5.5053 410422.19  21891.84  400741.09  31025.33  420022.00  30894.57  203.566 7.9069 208.421 7.6888 -4.854935      11.02891  
1 1 1 4   -14 4  o 137.411 3.9602 182474.70  10498.33  167651.41  14899.82  197089.20  14794.50  131.635 5.8759 142.766 5.3756 -11.13068      7.963856  
1 1 1 4   -14 5  o 53.820  2.4017 28025.50   2490.00   23174.54   3553.18   32706.68   3490.44   48.842  3.7967 58.116  3.1214 -9.273155      4.915146  
1 1 1 4   -14 6  o 103.107 3.2384 102755.00  6440.33   100557.70  9151.38   104911.20  9065.25   101.942 4.6607 104.136 4.5184 -2.194145      6.491378  
1 1 1 4   -14 7  o 190.996 8.5184 352948.69  31341.47  0.0000     0.0000    352948.69  31341.47  ?       ?      190.996 8.5184 0.000000       8.518426  
1 1 1 4   -14 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -14 9  o 183.434 5.2462 325171.50  18565.40  352678.91  24521.43  288226.31  28418.40  190.997 6.6582 172.557 8.5545 18.43930       10.84019  
1 1 1 4   -14 10 o 222.190 8.3154 477370.50  35618.05  477370.50  35618.05  0.0000     0.0000    222.190 8.3154 ?       ?      0.000000       8.315405  
1 1 1 4   -14 11 o 66.400  2.3694 42627.10   3033.50   42665.23   4673.30   42599.34   3987.82   66.371  3.6602 66.347  3.1211 0.2388000E-01  4.810186  
1 1 1 4   -14 12 o 145.936 4.1239 205812.91  11610.91  226056.41  16433.03  185632.00  16407.61  152.904 5.5744 138.516 6.1489 14.38875       8.299578  
1 1 1 4   -14 13 o 184.635 4.9935 329415.81  17788.81  344167.91  25168.84  314690.91  25145.54  188.666 6.9195 180.382 7.2330 8.283844       10.00981  
1 1 1 4   -14 14 o 140.802 4.0130 191589.80  10901.10  203854.30  15427.21  179359.30  15405.77  145.194 5.5119 136.163 5.8724 9.030731       8.053953  
1 1 1 4   -14 15 o 76.375  2.7391 56398.07   4033.61   60959.65   5716.12   51873.77   5692.72   79.367  3.7399 73.183  4.0436 6.183640       5.507935  
1 1 1 4   -14 16 o 74.889  2.7163 54226.50   3922.02   56495.21   5557.04   51974.79   5536.17   76.397  3.7782 73.261  3.9273 3.135765       5.449662  
1 1 1 4   -14 17 o 50.163  2.3678 24352.28   2287.32   24248.08   3247.75   24454.82   3221.92   49.997  3.3835 50.214  3.3415 -0.2164726     4.755412  
1 1 1 4   -14 18 o 165.534 4.5629 264792.09  14572.80  260775.41  20616.19  268803.19  20601.92  164.207 6.5140 166.723 6.4105 -2.516266      9.139306  
1 1 1 4   -14 19 o 45.582  2.3264 20114.51   2041.09   18294.54   2896.84   21908.84   2876.36   43.387  3.4866 47.529  3.1515 -4.141479      4.699804  
1 1 1 4   -14 20 o 29.828  2.2635 8640.43    1294.15   10093.30   1839.70   7217.18    1820.86   32.192  2.9935 27.106  3.5647 5.085699       4.654881  
1 1 1 4   -14 21 o 84.088  4.0826 68436.10   6610.01   68436.10   6610.01   0.0000     0.0000    84.088  4.0826 ?       ?      0.000000       4.082637  
1 1 1 4   -14 22 o 69.299  2.3170 46423.18   3096.47   46658.69   4378.54   46187.56   4379.59   69.436  3.2745 69.083  3.2922 0.3530731      4.643348  
1 1 1 4   -14 23 o 68.342  2.3961 45154.96   3157.49   38327.59   4800.89   50359.34   4191.60   62.877  3.9740 72.154  3.0147 -9.277397      4.988114  
1 1 1 4   -14 24 o 43.105  2.3972 17997.06   1987.71   19188.89   2818.45   16817.67   2803.70   44.456  3.3065 41.584  3.5243 2.871418       4.832625  
1 1 1 4   -14 25 o 51.157  2.4518 25328.19   2415.21   23138.50   3405.91   27543.03   3425.42   48.816  3.6389 53.303  3.3445 -4.486889      4.942398  
1 1 1 4   -14 26 o 92.006  3.0543 81829.05   5419.41   82656.48   7638.65   80990.46   7690.02   92.421  4.2914 91.479  4.3655 0.9416885      6.121578  
1 1 1 4   -14 27 o 68.648  2.6718 45573.35   3535.34   48106.48   4978.19   42995.91   5021.54   70.488  3.6697 66.614  3.9207 3.874260       5.370164  
1 1 1 4   -14 28 o 16.254  3.0706 2635.41    928.520   3359.51    1337.33   1961.45    1290.19   18.305  3.9024 14.227  4.3183 4.077187       5.820339  
1 1 1 4   -14 29 o 21.986  2.4283 4724.43    1013.90   6295.54    1595.52   3660.27    1313.11   25.314  3.3455 19.147  3.6849 6.167381       4.977047  
1 1 1 4   -14 30 o 69.228  2.5125 46338.32   3353.48   48487.96   4496.32   43643.60   5034.19   70.786  3.2982 67.116  3.9007 3.669472       5.108222  
1 1 1 4   -13 0  o 191.963 7.3038 356339.41  27027.23  0.0000     0.0000    356339.41  27027.23  ?       ?      191.963 7.3038 0.000000       7.303765  
1 1 1 4   -13 1  o 188.882 5.1280 344745.91  18688.04  317005.09  26520.33  372107.19  26338.37  181.030 7.6027 196.183 6.9629 -15.15273      10.30932  
1 1 1 4   -13 2  o 119.483 3.5778 137976.09  8246.35   134179.30  11732.13  141683.59  11593.32  117.767 5.1711 121.030 4.9706 -3.262978      7.172665  
1 1 1 4   -13 3  o 137.658 3.9548 183132.00  10502.82  184927.20  14909.48  181363.70  14797.60  138.275 5.5948 136.934 5.6075 1.341446       7.921239  
1 1 1 4   -13 4  o 285.850 7.4027 789529.31  40831.41  742138.38  57797.25  836747.00  57691.57  277.020 10.824 294.197 10.169 -17.17667      14.85211  
1 1 1 4   -13 5  o 53.352  2.3925 27540.24   2458.75   26241.00   3503.65   28800.98   3451.35   52.012  3.5086 54.515  3.2936 -2.502457      4.812325  
1 1 1 4   -13 6  o 255.005 9.4251 628765.38  46335.94  628765.38  46335.94  0.0000     0.0000    255.005 9.4251 ?       ?      0.000000       9.425148  
1 1 1 4   -13 7  o 111.008 3.3883 119100.20  7255.23   130806.90  10292.14  107536.50  10229.05  116.299 4.5915 105.410 5.0395 10.88921       6.817460  
1 1 1 4   -13 8  o 144.702 5.8036 202511.09  16185.21  0.0000     0.0000    202511.09  16185.21  ?       ?      144.702 5.8036 0.000000       5.803566  
1 1 1 4   -13 9  o 147.870 5.9135 211472.59  16853.03  211472.59  16853.03  0.0000     0.0000    147.870 5.9135 ?       ?      0.000000       5.913505  
1 1 1 4   -13 10 o 201.286 5.7352 391543.81  22271.67  358670.00  34380.11  415315.31  29235.42  192.506 9.2750 207.262 7.3155 -14.75560      11.81277  
1 1 1 4   -13 11 o 153.657 4.5125 228180.50  13376.00  242233.91  17880.83  210323.30  20155.90  158.278 5.8599 147.415 7.1009 10.86322       9.206538  
1 1 1 4   -13 12 o 63.678  3.6036 39279.72   4413.46   39279.72   4413.46   0.0000     0.0000    63.678  3.6036 ?       ?      0.000000       3.603593  
1 1 1 4   -13 13 o 103.886 3.2918 104315.90  6595.84   114679.30  9453.17   94484.13   9207.54   108.886 4.5052 98.800  4.8404 10.08533       6.612575  
1 1 1 4   -13 14 o 58.063  2.4562 32611.60   2747.95   34721.18   3899.07   30529.67   3873.44   59.869  3.3861 56.114  3.5932 3.755081       4.937301  
1 1 1 4   -13 15 o 106.430 3.2964 109482.80  6767.16   108206.50  9575.94   110756.00  9564.48   105.754 4.7005 106.998 4.6397 -1.243683      6.604622  
1 1 1 4   -13 16 o 89.590  2.9741 77589.09   5138.54   74569.62   7272.69   80599.13   7261.32   87.773  4.3036 91.269  4.1304 -3.495781      5.964994  
1 1 1 4   -13 17 o 96.565  3.1113 90133.42   5794.57   88076.23   8198.82   92186.54   8190.70   95.401  4.4624 97.612  4.3560 -2.210281      6.236007  
1 1 1 4   -13 18 o 66.486  3.6747 42813.86   4699.90   42813.86   4699.90   0.0000     0.0000    66.486  3.6747 ?       ?      0.000000       3.674700  
1 1 1 4   -13 19 o 85.391  2.9013 70490.10   4777.50   69366.05   6759.77   71611.91   6753.04   84.655  4.1474 86.021  4.0766 -1.366142      5.815464  
1 1 1 4   -13 20 o 70.974  2.6588 48708.74   3637.86   47855.93   5143.85   49562.13   5145.58   70.296  3.8032 71.546  3.7371 -1.249252      5.331944  
1 1 1 4   -13 21 o 52.373  2.4022 26541.59   2423.16   25485.96   3420.44   27605.18   3433.31   51.257  3.4760 53.363  3.3484 -2.106102      4.826386  
1 1 1 4   -13 22 f 127.836 3.8798 157945.91  9567.45   148928.09  14098.47  165643.80  13025.91  124.050 5.9019 130.873 5.1639 -6.822723      7.842119  
1 1 1 4   -13 23 o 48.574  2.0039 22821.47   1875.71   22764.80   3107.16   22853.96   2352.78   48.440  3.3420 48.585  2.5161 -0.1450233     4.183270  
1 1 1 4   -13 24 o 109.043 3.4705 114930.10  7299.13   131562.70  10538.07  99592.02   10119.70  116.632 4.6881 101.425 5.1836 15.20630       6.989194  
1 1 1 4   -13 25 o 59.595  2.5395 34356.34   2916.06   30973.06   4105.26   37801.88   4142.85   56.509  3.7836 62.474  3.4471 -5.964199      5.118407  
1 1 1 4   -13 26 o 69.147  2.5145 46229.77   3352.24   46763.64   4474.63   45546.84   5060.88   69.511  3.3431 68.573  3.8369 0.9382706      5.089026  
1 1 1 4   -13 27 o 56.968  2.5167 31398.09   2761.97   32026.71   3885.92   30756.30   3926.43   57.484  3.5172 56.321  3.6293 1.163101       5.053967  
1 1 1 4   -13 28 o 66.676  2.3064 42978.96   2965.32   45616.70   4207.21   40375.09   4180.12   68.659  3.1816 64.576  3.3635 4.083183       4.629893  
1 1 1 4   -13 29 o 35.415  3.4084 12223.06   2302.36   12223.06   2302.36   0.0000     0.0000    35.415  3.4084 ?       ?      0.000000       3.408363  
1 1 1 4   -13 30 o 101.773 4.6040 100220.60  9025.63   0.0000     0.0000    100220.60  9025.63   ?       ?      101.773 4.6040 0.000000       4.604043  
1 1 1 4   -12 0  o 76.085  2.7739 55973.10   4069.12   47697.96   5842.84   63766.59   5670.25   70.149  4.3341 81.183  3.6258 -11.03359      5.650737  
1 1 1 4   -12 1  o 259.595 6.7738 651161.00  33930.04  630499.12  48072.89  671671.31  47896.24  255.344 9.7667 263.573 9.4248 -8.229523      13.57255  
1 1 1 4   -12 2  o 103.203 3.2432 102946.70  6455.92   101535.70  9196.98   104317.40  9064.56   102.438 4.6612 103.840 4.5310 -1.402313      6.500525  
1 1 1 4   -12 3  o 288.079 7.4403 801886.31  41358.79  799135.12  58554.33  804625.31  58426.20  287.486 10.565 288.476 10.505 -0.9893494     14.89846  
1 1 1 4   -12 4  o 141.967 4.0454 194772.91  11079.96  197010.91  15718.53  192562.70  15620.79  142.724 5.7143 141.100 5.7445 1.624283       8.102661  
1 1 1 4   -12 5  o 90.641  2.9858 79418.95   5219.38   59287.93   7300.64   100465.10  7464.74   78.207  4.8577 101.931 3.7987 -23.72377      6.166679  
1 1 1 4   -12 6  o 235.055 6.1790 533872.69  28024.60  519776.31  39666.68  547921.00  39598.95  231.841 8.8758 238.053 8.6278 -6.212173      12.37816  
1 1 1 4   -12 7  o 94.482  3.0681 86288.98   5590.84   85771.73   7924.15   86801.67   7889.24   94.147  4.3702 94.714  4.3246 -0.5668793     6.148229  
1 1 1 4   -12 8  o 89.307  2.9689 77099.05   5113.44   84662.78   7249.45   69609.79   7213.67   93.550  4.0220 84.790  4.4206 8.760101       5.976508  
1 1 1 4   -12 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -12 10 o 164.075 6.4184 260344.41  20298.38  260344.41  20298.38  0.0000     0.0000    164.075 6.4184 ?       ?      0.000000       6.418420  
1 1 1 4   -12 11 o 180.241 5.2018 313954.41  18087.75  293735.81  27685.48  329011.50  23891.67  174.217 8.2521 184.467 6.7178 -10.24910      10.64078  
1 1 1 4   -12 12 o 257.702 9.5008 642133.81  47202.42  642133.81  47202.42  0.0000     0.0000    257.702 9.5008 ?       ?      0.000000       9.500812  
1 1 1 4   -12 13 o 147.252 4.1554 209540.59  11805.19  217714.80  16697.01  201370.30  16693.11  150.046 5.7729 144.285 6.0039 5.760162       8.329103  
1 1 1 4   -12 14 o 63.464  2.5345 38953.79   3100.06   44364.54   4390.97   33576.48   4377.37   67.699  3.3691 58.841  3.8737 8.857994       5.133867  
1 1 1 4   -12 15 f 34.489  3.2011 11584.92   2107.78   11584.92   2107.78   0.0000     0.0000    34.489  3.2011 ?       ?      0.000000       3.201081  
1 1 1 4   -12 16 o 208.761 5.5536 421120.31  22370.13  417775.00  31633.64  424466.59  31638.65  207.854 7.8950 209.517 7.8331 -1.662720      11.12154  
1 1 1 4   -12 17 o 46.094  2.3235 20567.59   2061.62   19662.86   2921.16   21465.42   2910.02   44.998  3.3863 47.038  3.2229 -2.040020      4.674839  
1 1 1 4   -12 18 o 116.110 3.4936 130296.10  7824.94   129416.60  11067.23  131175.20  11065.06  115.663 4.9662 116.449 4.9314 -0.7861328     6.998735  
1 1 1 4   -12 19 o 49.942  3.3692 24193.94   3230.51   24193.94   3230.51   0.0000     0.0000    49.942  3.3692 ?       ?      0.000000       3.369172  
1 1 1 4   -12 20 o 124.584 3.6725 150002.91  8826.37   153438.91  12476.05  146559.91  12488.71  125.952 5.1399 123.087 5.2660 2.865906       7.358629  
1 1 1 4   -12 21 o 120.433 3.7150 140186.30  8630.00   144179.09  12627.50  136686.91  11821.64  122.076 5.3693 118.865 5.1621 3.211258       7.448317  
1 1 1 4   -12 22 o 51.317  2.3906 25483.84   2362.68   24828.59   3327.19   26150.35   3355.66   50.592  3.4256 51.931  3.3640 -1.339218      4.801183  
1 1 1 4   -12 23 o 27.304  1.7648 7228.51    925.594   5907.25    1619.03   7870.01    1128.13   24.483  3.5257 28.474  2.0656 -3.990881      4.086233  
1 1 1 4   -12 24 o 49.985  2.3800 24180.39   2290.86   24676.73   3213.22   23667.31   3266.98   50.444  3.3168 49.388  3.4469 1.055965       4.783559  
1 1 1 4   -12 25 o 144.278 4.1035 201164.59  11422.07  190790.30  16109.92  211651.20  16196.92  140.439 5.9534 147.942 5.6796 -7.502502      8.228032  
1 1 1 4   -12 26 o 92.110  3.0544 82014.09   5425.81   82067.16   7638.94   81960.09   7708.04   92.090  4.3072 92.027  4.3494 0.6220245E-01  6.121222  
1 1 1 4   -12 27 o 118.599 3.5738 135942.59  8175.97   139802.41  11520.21  132025.59  11605.40  120.223 4.9726 116.817 5.1570 3.405525       7.163880  
1 1 1 4   -12 28 o 55.224  3.4529 29562.97   3664.02   29562.97   3664.02   0.0000     0.0000    55.224  3.4529 ?       ?      0.000000       3.452869  
1 1 1 4   -12 29 o 92.828  4.3628 83390.77   7799.26   0.0000     0.0000    83390.77   7799.26   ?       ?      92.828  4.3628 0.000000       4.362752  
1 1 1 4   -12 30 o 56.211  2.1948 30556.24   2378.02   30285.78   3033.40   30987.50   3830.39   55.933  2.8173 56.539  3.5256 -0.6061897     4.512954  
1 1 1 4   -11 0  o 190.535 5.1488 350805.69  18928.40  355037.81  26863.11  346632.50  26675.47  191.613 7.2726 189.327 7.3095 2.286499       10.31115  
1 1 1 4   -11 1  o 145.521 4.1364 204646.20  11612.77  199313.41  16485.29  209899.00  16361.28  143.547 5.9596 147.324 5.7617 -3.776886      8.289418  
1 1 1 4   -11 2  o 161.444 4.4764 251870.70  13943.25  256775.59  19781.63  247027.59  19656.45  162.949 6.2979 159.818 6.3815 3.130997       8.965902  
1 1 1 4   -11 3  o 181.328 4.9352 317725.31  17266.18  299660.19  24473.56  335627.41  24362.94  176.015 7.2150 186.312 6.7824 -10.29701      9.902421  
1 1 1 4   -11 4  o 263.390 6.8444 670335.00  34785.48  677120.88  49249.15  663579.31  49139.21  264.633 9.6528 261.967 9.7299 2.665924       13.70571  
1 1 1 4   -11 5  o 334.241 12.121 1080163.00 78107.27  1080163.00 78107.27  0.0000     0.0000    334.241 12.121 ?       ?      0.000000       12.12055  
1 1 1 4   -11 6  o 303.575 7.8157 890468.88  45782.61  866331.19  64778.76  914558.38  64714.07  299.321 11.226 307.562 10.913 -8.241180      15.65608  
1 1 1 4   -11 7  o 121.213 3.6029 141997.41  8424.62   135314.70  11929.20  148646.70  11899.28  118.263 5.2362 123.973 4.9802 -5.710541      7.226329  
1 1 1 4   -11 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -11 9  o 385.435 13.873 1436367.00 103099.20 0.0000     0.0000    1436367.00 103099.20 ?       ?      385.435 13.873 0.000000       13.87340  
1 1 1 4   -11 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -11 11 o 190.472 5.1295 350570.09  18851.33  343611.81  26658.11  357530.19  26661.51  188.497 7.3371 192.288 7.1923 -3.790894      10.27435  
1 1 1 4   -11 12 o 179.095 5.1948 309978.69  17948.22  316525.31  23715.78  301202.59  27458.85  180.925 6.7996 176.431 8.0804 4.493881       10.56065  
1 1 1 4   -11 13 o 145.164 4.1106 203640.91  11512.15  217496.91  16278.59  189777.91  16282.68  149.976 5.6304 140.062 6.0339 9.913696       8.252806  
1 1 1 4   -11 14 o 313.629 11.401 951055.38  68939.12  951055.38  68939.12  0.0000     0.0000    313.629 11.401 ?       ?      0.000000       11.40100  
1 1 1 4   -11 15 o 176.415 4.8087 300741.69  16367.67  307328.41  23141.68  294148.41  23153.08  178.276 6.7337 174.399 6.8879 3.876236       9.632577  
1 1 1 4   -11 16 o 60.471  2.4910 35370.10   2902.87   34822.80   4107.96   35915.97   4102.60   59.947  3.5645 60.887  3.5038 -0.9404602     4.998221  
1 1 1 4   -11 17 o 140.525 4.2071 190850.59  11404.45  192972.00  15352.12  188238.50  17035.57  141.254 5.6391 139.478 6.3410 1.776154       8.485752  
1 1 1 4   -11 18 o 29.771  2.2453 8607.05    1281.42   7903.00    1820.21   9298.84    1804.28   28.408  3.3843 30.881  3.0659 -2.472725      4.566534  
1 1 1 4   -11 19 o 92.130  3.0236 82047.54   5372.42   80406.34   7592.52   83693.28   7602.99   91.150  4.3255 93.002  4.2443 -1.852264      6.060071  
1 1 1 4   -11 20 o 158.128 4.9957 241685.50  15236.52  239505.41  21546.69  243866.00  21548.71  157.331 7.1098 158.763 7.0457 -1.431534      10.00960  
1 1 1 4   -11 21 o 91.570  3.0171 81054.56   5328.17   79656.05   7518.95   82465.23   7551.51   90.724  4.3037 92.316  4.2471 -1.592049      6.046490  
1 1 1 4   -11 22 o 104.511 3.2660 105571.00  6583.71   100553.20  9285.09   110644.70  9336.67   101.937 4.7294 106.949 4.5308 -5.011993      6.549462  
1 1 1 4   -11 23 f 67.976  2.2696 44667.66   2975.21   40193.78   4197.35   49185.45   4217.90   64.429  3.3853 71.304  3.0702 -6.875458      4.570139  
1 1 1 4   -11 24 o 48.806  2.3663 23055.34   2223.75   22827.68   3115.53   23291.79   3175.04   48.507  3.3464 48.997  3.3761 -0.4908943     4.753510  
1 1 1 4   -11 25 o 116.032 3.5147 130122.20  7866.78   133676.41  11092.79  126526.00  11158.11  117.558 4.8968 114.357 5.0650 3.200249       7.045022  
1 1 1 4   -11 26 o 61.328  2.5699 36381.53   3037.03   40656.89   4271.70   32011.54   4318.72   64.798  3.4257 57.444  3.9164 7.353695       5.203244  
1 1 1 4   -11 27 o 83.479  4.0662 67449.84   6535.68   67449.84   6535.68   0.0000     0.0000    83.479  4.0662 ?       ?      0.000000       4.066244  
1 1 1 4   -11 28 o 90.325  2.9775 78865.11   5186.79   76143.99   7215.31   81774.97   7461.33   88.700  4.2242 91.929  4.2139 -3.228935      5.966701  
1 1 1 4   -11 29 o 87.863  2.9727 74628.48   5036.80   77018.69   7082.21   72182.25   7164.72   89.214  4.1217 86.353  4.3099 2.861916       5.963560  
1 1 1 4   -11 30 o 19.623  2.0686 3759.65    772.154   4096.65    1258.59   3556.24    977.795   20.335  3.3193 18.995  2.7450 1.339672       4.307320  
1 1 1 4   -10 0  o 258.062 6.7324 643491.12  33523.66  648863.19  47486.84  638153.88  47332.77  259.051 9.5082 256.899 9.5571 2.151428       13.48124  
1 1 1 4   -10 1  o 254.687 6.6443 626770.38  32652.52  635532.81  46229.09  618047.00  46126.35  256.378 9.3526 252.817 9.4641 3.560440       13.30568  
1 1 1 4   -10 2  o 55.809  2.4264 30132.13   2608.91   30330.23   3719.62   29940.30   3660.21   55.938  3.4601 55.578  3.4268 0.3600655      4.869847  
1 1 1 4   -10 3  o 311.315 11.337 937078.12  68043.94  937078.12  68043.94  0.0000     0.0000    311.315 11.337 ?       ?      0.000000       11.33666  
1 1 1 4   -10 4  o 124.884 3.6815 150727.41  8869.33   146235.09  12584.38  155161.30  12502.27  122.948 5.3126 126.659 5.1218 -3.711441      7.379436  
1 1 1 4   -10 5  o 227.833 6.0093 501571.91  26417.33  485225.81  37405.60  517838.19  37314.05  224.000 8.6632 231.427 8.3626 -7.427170      12.04097  
1 1 1 4   -10 6  o 246.004 6.4351 584765.69  30546.00  572244.12  43231.54  597249.19  43165.67  243.265 9.2189 248.538 9.0081 -5.273300      12.88931  
1 1 1 4   -10 7  o 395.627 14.225 1513330.00 108506.00 0.0000     0.0000    1513330.00 108506.00 ?       ?      395.627 14.225 0.000000       14.22477  
1 1 1 4   -10 8  o 112.207 3.4687 121688.90  7507.50   102190.20  10857.99  139549.09  10391.77  102.727 5.4931 120.133 4.4871 -17.40559      7.092805  
1 1 1 4   -10 9  f 335.269 8.5771 1086099.00 55489.08  1133631.00 78467.59  1038553.00 78479.23  342.432 11.884 327.720 12.423 14.71237       17.19118  
1 1 1 4   -10 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -10 11 o 398.936 17.712 1539789.00 136120.41 1539789.00 136120.41 0.0000     0.0000    398.936 17.712 ?       ?      0.000000       17.71228  
1 1 1 4   -10 12 o 182.521 4.9463 321916.91  17418.83  313500.19  24626.32  330344.09  24641.56  180.045 7.0964 184.833 6.9155 -4.787704      9.908770  
1 1 1 4   -10 13 o 216.423 8.1215 452915.19  33884.40  0.0000     0.0000    452915.19  33884.40  ?       ?      216.423 8.1215 0.000000       8.121537  
1 1 1 4   -10 14 o 107.615 3.3205 111933.00  6892.68   114059.50  9740.01   109799.80  9755.44   108.584 4.6556 106.529 4.7538 2.055038       6.653815  
1 1 1 4   -10 15 f 178.882 4.8673 309208.81  16798.97  324335.09  23743.68  294047.69  23771.00  183.149 6.7244 174.362 7.0741 8.787018       9.760095  
1 1 1 4   -10 16 o 98.770  3.1466 94294.76   5994.32   93057.62   8468.58   95536.98   8485.94   98.067  4.4834 99.370  4.4331 -1.302765      6.305053  
1 1 1 4   -10 17 o 64.750  2.5547 40546.14   3188.20   37826.98   4504.19   43276.46   4513.42   62.477  3.7503 66.854  3.5081 -4.377270      5.135342  
1 1 1 4   -10 18 o 67.106  3.6737 43613.75   4742.80   43613.75   4742.80   0.0000     0.0000    67.106  3.6737 ?       ?      0.000000       3.673693  
1 1 1 4   -10 19 o 107.084 3.3636 110835.10  6947.39   105106.70  9988.77   116202.70  9669.21   104.213 4.9776 109.605 4.5781 -5.392181      6.762820  
1 1 1 4   -10 20 o 157.100 4.6474 238523.00  14084.35  235139.41  18771.72  242881.30  21304.36  155.925 6.2465 158.444 6.9796 -2.519531      9.366635  
1 1 1 4   -10 21 o 71.291  2.6636 49144.34   3660.79   44949.45   5158.91   53399.03   5195.56   68.114  3.9386 74.276  3.6331 -6.161728      5.358374  
1 1 1 4   -10 22 o 127.697 3.8826 157603.20  9563.73   151971.30  14081.25  162425.70  13030.13  125.317 5.8344 129.591 5.2171 -4.274086      7.826774  
1 1 1 4   -10 23 o 19.051  2.0243 3543.99    733.379   3474.15    1201.03   3585.51    926.077   18.671  3.4583 19.097  2.5767 -0.4267445     4.312654  
1 1 1 4   -10 24 o 57.472  2.2556 31942.96   2498.61   26788.55   3197.96   40020.30   4003.31   52.576  3.1642 64.297  3.2344 -11.72086      4.524795  
1 1 1 4   -10 25 o 29.027  2.2488 8184.82    1250.81   9095.69    1744.02   7220.03    1794.89   30.545  2.9950 27.119  3.5094 3.426256       4.613651  
1 1 1 4   -10 26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -10 27 o 43.038  1.9356 17922.20   1604.72   16978.42   1968.97   19789.22   2769.36   41.861  2.4462 45.157  3.1962 -3.296551      4.024901  
1 1 1 4   -10 28 o 81.138  2.8496 63647.36   4458.21   65457.58   6265.15   61790.50   6345.34   82.239  3.9564 79.888  4.1268 2.350922       5.716975  
1 1 1 4   -10 29 o 47.410  2.3556 21757.30   2149.95   21629.15   3024.64   21888.17   3056.60   47.210  3.3390 47.492  3.3542 -0.2821770     4.732817  
1 1 1 4   -10 30 o 30.603  2.2715 9092.85    1332.86   8340.24    1851.31   9902.76    1920.51   29.199  3.3433 31.868  3.1622 -2.669113      4.601933  
1 1 1 4   -9  0  o 206.670 7.8468 413029.00  31261.66  413029.00  31261.66  0.0000     0.0000    206.670 7.8468 ?       ?      0.000000       7.846831  
1 1 1 4   -9  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -9  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -9  3  o 113.778 3.4516 125116.60  7575.41   128649.40  10739.82  121618.60  10686.87  115.325 4.8329 112.119 4.9478 3.206261       6.916492  
1 1 1 4   -9  4  o 297.754 10.871 857224.81  62407.75  857224.81  62407.75  0.0000     0.0000    297.754 10.871 ?       ?      0.000000       10.87127  
1 1 1 4   -9  5  o 167.197 4.6053 270137.69  14856.15  263870.59  21046.05  276361.69  20973.67  165.176 6.6111 169.054 6.4360 -3.877213      9.226475  
1 1 1 4   -9  6  o 166.413 4.5829 267610.69  14714.46  268213.09  20839.63  267011.81  20779.27  166.537 6.4921 166.163 6.4879 0.3738098      9.178192  
1 1 1 4   -9  7  o 235.243 8.7514 535100.62  39688.66  535100.62  39688.66  0.0000     0.0000    235.243 8.7514 ?       ?      0.000000       8.751388  
1 1 1 4   -9  8  o 116.983 3.7175 132276.80  8387.93   142446.00  11863.78  122112.60  11860.88  121.352 5.0735 112.322 5.4845 9.030136       7.471293  
1 1 1 4   -9  9  o 293.249 10.705 831477.69  60525.91  831477.69  60525.91  0.0000     0.0000    293.249 10.705 ?       ?      0.000000       10.70545  
1 1 1 4   -9  10 o 101.560 4.6087 99801.24   9015.57   0.0000     0.0000    99801.24   9015.57   ?       ?      101.560 4.6087 0.000000       4.608664  
1 1 1 4   -9  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -9  12 o 349.602 8.9217 1180948.00 60185.97  1172823.00 85098.99  1189080.00 85132.66  348.280 12.673 350.692 12.591 -2.411652      17.86437  
1 1 1 4   -9  13 o 36.744  2.2374 13085.06   1580.15   14088.42   2242.35   12095.32   2227.07   38.073  3.0759 35.237  3.3115 2.836090       4.519621  
1 1 1 4   -9  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -9  15 o 62.165  2.5140 37376.49   3011.89   37635.65   4252.46   37115.62   4266.48   62.330  3.5474 61.894  3.5847 0.4356766      5.043211  
1 1 1 4   -9  16 o 68.680  3.6987 45679.83   4887.78   45679.83   4887.78   0.0000     0.0000    68.680  3.6987 ?       ?      0.000000       3.698740  
1 1 1 4   -9  17 o 54.048  3.4223 28320.63   3553.86   0.0000     0.0000    28320.63   3553.86   ?       ?      54.048  3.4223 0.000000       3.422349  
1 1 1 4   -9  18 o 33.213  3.1927 10750.06   2022.62   10750.06   2022.62   0.0000     0.0000    33.213  3.1927 ?       ?      0.000000       3.192665  
1 1 1 4   -9  19 o 196.167 5.2636 371848.81  19922.57  380941.09  28155.41  362731.41  28194.18  198.486 7.3579 193.670 7.5527 4.816269       10.54426  
1 1 1 4   -9  20 o 55.200  3.4393 29536.51   3648.18   29536.51   3648.18   0.0000     0.0000    55.200  3.4393 ?       ?      0.000000       3.439312  
1 1 1 4   -9  21 o 56.389  2.4453 30761.72   2656.58   29439.09   3736.06   32114.38   3778.24   55.103  3.5294 57.569  3.4137 -2.466110      4.910197  
1 1 1 4   -9  22 o 38.038  2.2646 14020.90   1656.05   11661.19   2319.35   16475.13   2365.35   34.572  3.5230 41.198  2.9934 -6.625225      4.622992  
1 1 1 4   -9  23 o 149.694 4.2093 216546.50  12156.53  199889.30  17140.61  233404.59  17243.70  143.745 6.1890 155.366 5.7570 -11.62134      8.452634  
1 1 1 4   -9  24 o 101.322 3.2109 99229.99   6274.92   100507.20  8829.16   97926.46   8919.69   101.924 4.4966 100.600 4.6034 1.324471       6.435093  
1 1 1 4   -9  25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -9  26 o 70.168  2.4778 47600.66   3352.31   50860.49   4445.32   43302.38   5104.50   72.506  3.1824 66.848  3.9719 5.657394       5.089564  
1 1 1 4   -9  27 o 127.809 3.7598 157869.80  9270.19   165290.09  13059.80  150334.30  13160.83  130.732 5.1831 124.655 5.4803 6.077118       7.543079  
1 1 1 4   -9  28 f 23.915  2.3103 5573.87    1053.74   6071.67    1467.33   5043.78    1514.20   24.881  3.1223 22.576  3.5933 2.304852       4.760357  
1 1 1 4   -9  29 o 36.077  2.2755 12617.94   1577.31   11944.20   2196.91   13334.74   2266.01   35.017  3.2871 37.023  3.2007 -2.006775      4.587967  
1 1 1 4   -9  30 o 25.321  1.8316 6223.38    889.594   5490.33    1511.92   6611.54    1100.19   23.601  3.4165 26.074  2.2056 -2.472836      4.066543  
1 1 1 4   -8  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -8  1  o 154.709 4.3426 231298.80  12961.93  250196.59  18341.46  212444.30  18320.44  160.860 5.9142 148.189 6.4168 12.67082       8.726606  
1 1 1 4   -8  2  o 43.149  2.2741 18027.78   1888.33   18670.48   2677.56   17391.79   2663.51   43.857  3.1830 42.312  3.2853 1.544460       4.574341  
1 1 1 4   -8  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -8  4  o 38.657  2.2082 14476.96   1641.67   15260.62   2329.77   13704.09   2313.66   39.636  3.0675 37.534  3.2230 2.101524       4.449414  
1 1 1 4   -8  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -8  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -8  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -8  8  o 254.704 6.6369 626853.50  32618.32  624148.38  46130.44  629558.31  46128.09  254.066 9.4181 255.167 9.3767 -1.101715      13.28998  
1 1 1 4   -8  9  o 151.432 6.0129 221778.50  17549.65  221778.50  17549.65  0.0000     0.0000    151.432 6.0129 ?       ?      0.000000       6.012919  
1 1 1 4   -8  10 o 149.033 5.9375 214809.20  17054.85  214809.20  17054.85  0.0000     0.0000    149.033 5.9375 ?       ?      0.000000       5.937536  
1 1 1 4   -8  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -8  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -8  13 o 252.442 6.5821 615770.19  32061.61  613162.88  45319.57  618382.62  45364.38  251.820 9.3351 252.892 9.3045 -1.072144      13.18017  
1 1 1 4   -8  14 o 100.625 3.1803 97868.66   6172.50   95243.97   8711.43   100514.90  8747.13   99.211  4.5589 101.930 4.4544 -2.718552      6.373771  
1 1 1 4   -8  15 o 141.673 4.0353 193966.30  11029.35  197662.70  15574.05  190247.20  15621.77  142.963 5.6520 140.246 5.7802 2.716827       8.084311  
1 1 1 4   -8  16 o 22.117  1.7177 4751.68    727.911   5398.36    1379.03   4501.91    857.029   23.438  3.1244 21.491  2.0914 1.947025       3.759796  
1 1 1 4   -8  17 o 89.766  2.9753 77893.95   5150.79   75391.27   7265.50   80422.73   7303.29   88.258  4.2754 91.167  4.1591 -2.909569      5.964645  
1 1 1 4   -8  18 o 150.591 4.4562 219167.91  12945.50  224853.00  17311.97  211956.59  19497.71  152.484 5.8899 147.999 6.8402 4.485001       9.026604  
1 1 1 4   -8  19 o 55.946  3.4675 30339.49   3727.97   0.0000     0.0000    30339.49   3727.97   ?       ?      55.946  3.4675 0.000000       3.467454  
1 1 1 4   -8  20 o 222.610 5.8800 478840.09  25256.48  484310.31  35688.33  473351.69  35747.85  223.803 8.2714 221.249 8.3816 2.554153       11.77568  
1 1 1 4   -8  21 o 97.088  3.1191 91112.42   5840.70   89167.50   8228.72   93087.20   8291.63   95.992  4.4509 98.087  4.3883 -2.094429      6.250453  
1 1 1 4   -8  22 o 121.592 3.6065 142886.70  8459.49   131261.30  11918.33  154690.20  12009.25  116.471 5.3127 126.474 4.9262 -10.00349      7.245160  
1 1 1 4   -8  23 o 89.984  2.9862 78271.70   5182.15   72947.45   7286.56   83720.81   7371.51   86.808  4.3604 93.023  4.1135 -6.215858      5.994489  
1 1 1 4   -8  24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -8  25 o 14.432  1.8485 2044.05    503.387   2207.53    610.268   1696.03    890.426   14.964  2.1754 13.028  3.4751 1.935521       4.099846  
1 1 1 4   -8  26 o 73.976  3.8295 52984.56   5452.29   52984.56   5452.29   0.0000     0.0000    73.976  3.8295 ?       ?      0.000000       3.829452  
1 1 1 4   -8  27 o 136.674 3.9405 180522.41  10389.85  177335.00  14639.40  183757.30  14748.14  135.402 5.6106 137.839 5.5517 -2.436569      7.893066  
1 1 1 4   -8  28 o 71.794  2.6889 49840.20   3721.51   47746.97   5217.83   52007.52   5309.39   70.213  3.8630 73.293  3.7637 -3.079933      5.393294  
1 1 1 4   -8  29 o 27.214  1.7276 7180.37    903.287   7055.40    1062.63   7505.87    1714.99   26.953  2.0570 27.688  3.2703 -0.7355747     3.863487  
1 1 1 4   -7  0  o 108.046 3.3707 112833.00  7024.60   104977.60  9954.98   120623.40  9913.72   104.149 4.9637 111.673 4.6067 -7.523438      6.772038  
1 1 1 4   -7  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -7  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -7  3  o 163.029 4.5187 256839.30  14212.94  251700.91  20102.72  261975.00  20097.53  161.322 6.4656 164.592 6.3346 -3.269836      9.051579  
1 1 1 4   -7  4  o 105.219 3.3128 107008.00  6723.28   104548.00  9617.31   109359.30  9402.64   103.943 4.8040 106.322 4.5901 -2.379257      6.644360  
1 1 1 4   -7  5  o 58.998  3.4835 33728.00   3951.39   0.0000     0.0000    33728.00   3951.39   ?       ?      58.998  3.4835 0.000000       3.483513  
1 1 1 4   -7  6  o 77.752  2.7561 58447.48   4131.86   63066.72   5856.81   53870.52   5829.94   80.729  3.7671 74.582  4.0630 6.147003       5.540635  
1 1 1 4   -7  7  o 52.413  3.3586 26635.15   3381.67   26635.15   3381.67   0.0000     0.0000    52.413  3.3586 ?       ?      0.000000       3.358579  
1 1 1 4   -7  8  o 57.126  3.4421 31626.19   3779.80   0.0000     0.0000    31626.19   3779.80   ?       ?      57.126  3.4421 0.000000       3.442088  
1 1 1 4   -7  9  f 230.800 8.5946 515078.81  38241.31  515078.81  38241.31  0.0000     0.0000    230.800 8.5946 ?       ?      0.000000       8.594612  
1 1 1 4   -7  10 o 42.083  2.2498 17149.93   1821.82   19129.67   2561.24   15122.48   2591.93   44.408  3.0042 39.424  3.4387 4.983650       4.566116  
1 1 1 4   -7  11 o 217.208 5.7558 455886.41  24122.66  474423.59  34085.84  437286.59  34143.42  221.514 7.9809 212.643 8.3304 8.871628       11.53653  
1 1 1 4   -7  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -7  13 o 173.550 4.7461 291054.31  15892.28  302763.81  22448.97  279290.00  22501.28  176.951 6.5807 169.931 6.8707 7.019379       9.513783  
1 1 1 4   -7  14 o 187.478 7.1765 339888.31  25935.37  0.0000     0.0000    339888.31  25935.37  ?       ?      187.478 7.1765 0.000000       7.176539  
1 1 1 4   -7  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -7  16 o 155.640 6.1592 234271.50  18476.47  0.0000     0.0000    234271.50  18476.47  ?       ?      155.640 6.1592 0.000000       6.159247  
1 1 1 4   -7  17 o 61.969  2.5086 37141.64   2995.93   35493.46   4218.76   38818.43   4255.23   60.520  3.6262 63.308  3.4940 -2.788403      5.035628  
1 1 1 4   -7  18 o 283.858 7.3327 778562.12  40163.75  775269.00  56769.69  781862.12  56830.59  283.161 10.399 284.366 10.366 -1.204315      14.68295  
1 1 1 4   -7  19 o 83.865  2.8694 67993.91   4640.42   66676.16   6539.37   69330.48   6585.96   82.996  4.0925 84.638  4.0409 -1.642311      5.751300  
1 1 1 4   -7  20 o 159.785 4.4435 246720.20  13698.33  269521.91  19340.47  223767.59  19404.41  166.961 6.0080 152.085 6.6226 14.87610       8.941715  
1 1 1 4   -7  21 o 94.250  4.3252 85956.32   7851.70   85956.32   7851.70   0.0000     0.0000    94.250  4.3252 ?       ?      0.000000       4.325248  
1 1 1 4   -7  22 o 80.408  3.9682 62583.29   6142.99   62583.29   6142.99   0.0000     0.0000    80.408  3.9682 ?       ?      0.000000       3.968194  
1 1 1 4   -7  23 o 39.839  3.2357 15427.01   2468.07   0.0000     0.0000    15427.01   2468.07   ?       ?      39.839  3.2357 0.000000       3.235682  
1 1 1 4   -7  24 o 106.152 3.2959 108911.60  6748.46   100581.80  9488.50   117438.30  9600.02   101.947 4.8332 110.189 4.5209 -8.242935      6.618032  
1 1 1 4   -7  25 o 62.912  3.6388 38346.06   4402.18   0.0000     0.0000    38346.06   4402.18   ?       ?      62.912  3.6388 0.000000       3.638816  
1 1 1 4   -7  26 o 117.956 3.5530 134473.80  8084.46   143500.41  11380.19  125277.00  11486.86  121.810 4.8474 113.783 5.2416 8.027534       7.139417  
1 1 1 4   -7  27 o 69.841  2.6606 47168.63   3581.96   50332.93   5022.00   43891.87   5110.46   72.107  3.6179 67.305  3.9491 4.802704       5.355792  
1 1 1 4   -7  28 o 72.694  2.7016 51096.86   3786.12   48180.83   5306.47   54120.64   5403.63   70.529  3.9112 74.771  3.7542 -4.241837      5.421362  
1 1 1 4   -7  29 o 17.184  1.8037 2882.69    589.656   2864.68    775.944   2907.29    907.143   17.054  2.4242 17.124  2.8428 -0.7004166E-01 3.736077  
1 1 1 4   -6  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -6  1  o 83.079  2.8947 66727.38   4637.20   59435.60   6575.25   73943.13   6540.88   78.334  4.3637 87.422  3.8839 -9.087967      5.841785  
1 1 1 4   -6  2  o 173.060 6.7316 289634.19  22455.02  0.0000     0.0000    289634.19  22455.02  ?       ?      173.060 6.7316 0.000000       6.731564  
1 1 1 4   -6  3  o 36.698  2.2058 13051.14   1556.07   13170.07   2196.80   12931.39   2204.45   36.799  3.1206 36.458  3.1622 0.3409767      4.442668  
1 1 1 4   -6  4  o 162.309 4.4983 254577.91  14086.52  239693.20  19919.20  269468.91  19923.50  157.417 6.5667 166.938 6.1906 -9.521744      9.024686  
1 1 1 4   -6  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -6  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -6  7  o 240.109 6.2920 557078.62  29151.00  544204.00  41235.95  569940.31  41215.52  237.229 9.0172 242.789 8.8048 -5.560379      12.60296  
1 1 1 4   -6  8  o 97.537  3.1182 91957.02   5865.98   81071.05   8296.52   102838.90  8294.97   91.508  4.7106 103.115 4.1741 -11.60750      6.293827  
1 1 1 4   -6  9  o 128.332 5.3026 159297.70  13113.44  159297.70  13113.44  0.0000     0.0000    128.332 5.3026 ?       ?      0.000000       5.302602  
1 1 1 4   -6  10 o 280.541 10.280 760984.31  55603.86  0.0000     0.0000    760984.31  55603.86  ?       ?      280.541 10.280 0.000000       10.28049  
1 1 1 4   -6  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -6  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -6  13 o 297.805 10.855 857512.62  62326.77  857512.62  62326.77  0.0000     0.0000    297.805 10.855 ?       ?      0.000000       10.85526  
1 1 1 4   -6  14 o 111.435 3.4664 120022.20  7450.71   114035.20  10762.14  125532.80  10325.22  108.550 5.1485 113.922 4.7032 -5.371895      6.973298  
1 1 1 4   -6  15 o 179.208 6.8903 310568.59  23802.16  310568.59  23802.16  0.0000     0.0000    179.208 6.8903 ?       ?      0.000000       6.890304  
1 1 1 4   -6  16 o 124.298 5.5956 149489.20  13397.69  149489.20  13397.69  0.0000     0.0000    124.298 5.5956 ?       ?      0.000000       5.595640  
1 1 1 4   -6  17 o 71.275  2.6474 49121.66   3637.71   48184.22   5113.03   50082.54   5176.57   70.540  3.7670 71.921  3.7398 -1.381409      5.308129  
1 1 1 4   -6  18 o 117.330 3.5147 133047.00  7954.83   129032.10  11220.63  137104.00  11279.25  115.488 5.0431 119.057 4.9162 -3.569504      7.042896  
1 1 1 4   -6  19 o 100.931 3.1858 98464.60   6201.98   93168.23   8741.42   103833.10  8800.72   98.119  4.6262 103.604 4.4087 -5.484940      6.390476  
1 1 1 4   -6  20 o 175.650 4.7908 298138.31  16235.90  294065.91  22922.50  302238.31  22999.77  174.378 6.8199 176.790 6.7489 -2.412842      9.594746  
1 1 1 4   -6  21 o 113.241 4.8505 124051.30  10583.01  124051.30  10583.01  0.0000     0.0000    113.241 4.8505 ?       ?      0.000000       4.850469  
1 1 1 4   -6  22 o 123.349 5.1935 147176.09  12343.97  0.0000     0.0000    147176.09  12343.97  ?       ?      123.349 5.1935 0.000000       5.193544  
1 1 1 4   -6  23 o 132.776 3.8621 170375.91  9892.70   183081.70  13933.72  157461.30  14047.76  137.596 5.2533 127.571 5.7165 10.02531       7.763713  
1 1 1 4   -6  24 o 44.306  2.2882 19005.75   1951.28   17170.79   2725.88   20934.20   2794.46   42.033  3.3867 46.456  3.1331 -4.423145      4.613673  
1 1 1 4   -6  25 o 115.497 4.9770 129045.70  11075.03  0.0000     0.0000    129045.70  11075.03  ?       ?      115.497 4.9770 0.000000       4.976988  
1 1 1 4   -6  26 f 63.121  2.5428 38535.27   3093.34   39664.39   4335.09   37363.97   4415.29   63.995  3.5213 62.095  3.6987 1.899567       5.106813  
1 1 1 4   -6  27 o 68.068  2.6283 44806.12   3448.58   49333.97   4842.08   40145.11   4912.76   71.391  3.5229 64.356  3.9722 7.035004       5.309319  
1 1 1 4   -6  28 o 119.500 3.5813 138015.00  8255.64   135092.41  11618.83  140995.00  11732.48  118.171 5.1032 120.732 5.0431 -2.561272      7.174649  
1 1 1 4   -6  29 o 42.705  2.3172 17661.42   1903.84   16808.70   2649.86   18571.25   2737.14   41.589  3.3269 43.734  3.2644 -2.144165      4.660959  
1 1 1 4   -5  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -5  1  o 63.775  2.9753 39358.64   3654.30   39358.64   3654.30   0.0000     0.0000    63.775  2.9753 ?       ?      0.000000       2.975264  
1 1 1 4   -5  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -5  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -5  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -5  5  f 107.660 4.7135 112135.10  9776.22   112135.10  9776.22   0.0000     0.0000    107.660 4.7135 ?       ?      0.000000       4.713459  
1 1 1 4   -5  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -5  7  f 165.727 4.5678 265408.31  14605.41  268968.31  20661.02  261852.30  20649.31  166.774 6.4270 164.546 6.5110 2.227554       9.148706  
1 1 1 4   -5  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -5  9  o 150.828 4.2322 219839.09  12315.24  205037.59  17403.95  234682.91  17428.85  145.587 6.2043 155.790 5.8031 -10.20296      8.495234  
1 1 1 4   -5  10 o 197.956 7.5054 378930.81  28640.84  378930.81  28640.84  0.0000     0.0000    197.956 7.5054 ?       ?      0.000000       7.505424  
1 1 1 4   -5  11 o 164.735 6.4504 262444.19  20481.64  0.0000     0.0000    262444.19  20481.64  ?       ?      164.735 6.4504 0.000000       6.450441  
1 1 1 4   -5  12 o 93.053  4.2887 83788.39   7686.38   83788.39   7686.38   0.0000     0.0000    93.053  4.2887 ?       ?      0.000000       4.288748  
1 1 1 4   -5  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -5  14 o 23.889  3.1707 5607.17    1426.70   0.0000     0.0000    5607.17    1426.70   ?       ?      23.889  3.1707 0.000000       3.170746  
1 1 1 4   -5  15 o 63.514  2.5295 39014.25   3096.39   39813.63   4354.01   38196.29   4404.33   64.115  3.5300 62.788  3.6479 1.326534       5.076275  
1 1 1 4   -5  16 o 136.390 4.0912 179784.59  10763.86  171923.59  15987.20  186302.80  14557.80  133.289 6.2280 138.796 5.4417 -5.506805      8.270437  
1 1 1 4   -5  17 o 40.078  2.2360 15558.58   1723.79   15349.53   2433.03   15769.29   2442.63   39.742  3.1970 40.287  3.1649 -0.5457497     4.498604  
1 1 1 4   -5  18 o 80.274  2.8043 62298.42   4340.76   64449.16   6113.33   60111.53   6164.51   81.605  3.8903 78.796  4.0648 2.809227       5.626454  
1 1 1 4   -5  19 o 141.930 4.0389 194671.00  11059.28  193511.41  15607.48  195840.41  15673.10  141.448 5.7254 142.299 5.7149 -0.8504791     8.089491  
1 1 1 4   -5  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -5  21 o 61.717  2.5062 36840.58   2980.91   36772.97   4182.09   36910.41   4250.01   61.610  3.5297 61.723  3.5808 -0.1124535     5.028003  
1 1 1 4   -5  22 o 47.328  2.3211 21680.73   2114.98   22679.95   2958.61   20636.48   3024.55   48.359  3.1857 46.103  3.4215 2.256821       4.674940  
1 1 1 4   -5  23 o 87.380  2.9512 73810.82   4973.05   81613.88   6984.69   65788.32   7082.22   91.851  3.9469 82.421  4.4661 9.429512       5.960166  
1 1 1 4   -5  24 o 46.198  2.3073 20659.46   2051.97   20133.45   2872.07   21207.92   2932.74   45.544  3.2875 46.751  3.2689 -1.206959      4.636083  
1 1 1 4   -5  25 o 120.305 3.5965 139880.20  8346.58   144766.70  11750.62  134904.09  11857.81  122.342 4.9839 118.084 5.2126 4.257950       7.211823  
1 1 1 4   -5  26 f 57.106  2.4573 31547.32   2703.66   33406.18   3786.75   29614.38   3861.46   58.723  3.3530 55.260  3.6386 3.462650       4.947946  
1 1 1 4   -5  27 f 23.993  2.1937 5605.13    1005.23   7127.31    1400.56   3987.87    1443.65   27.032  2.7198 19.981  3.8811 7.050701       4.739221  
1 1 1 4   -5  28 o 63.473  2.5628 38965.80   3134.96   38073.24   4386.21   39897.92   4482.34   62.687  3.6387 64.177  3.6314 -1.489948      5.140742  
1 1 1 4   -5  29 o 36.288  2.2687 12764.79   1581.95   13898.37   2200.95   11553.29   2275.34   37.817  3.0393 34.416  3.4708 3.401115       4.613397  
1 1 1 4   -4  0  o 128.338 3.7812 159179.59  9361.44   143781.70  13209.02  174718.50  13269.33  121.896 5.6263 134.417 5.1211 -12.52105      7.607934  
1 1 1 4   -4  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -4  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -4  3  o 151.542 6.0508 222104.20  17672.60  0.0000     0.0000    222104.20  17672.60  ?       ?      151.542 6.0508 0.000000       6.050789  
1 1 1 4   -4  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -4  5  o 79.330  2.7935 60842.68   4273.03   57914.63   6033.55   63789.11   6052.46   77.339  4.0538 81.186  3.8715 -3.846825      5.605500  
1 1 1 4   -4  6  o 168.090 4.6255 273029.91  15000.77  282904.41  21209.15  263145.91  21219.43  171.046 6.4321 164.947 6.6751 6.099564       9.269816  
1 1 1 4   -4  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -4  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -4  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -4  10 o 182.082 7.0048 320608.09  24585.44  0.0000     0.0000    320608.09  24585.44  ?       ?      182.082 7.0048 0.000000       7.004755  
1 1 1 4   -4  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -4  12 o 125.697 3.6986 152695.91  8968.44   164347.80  12649.12  140917.30  12717.72  130.364 5.0337 120.680 5.4711 9.683914       7.434461  
1 1 1 4   -4  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -4  14 o 120.472 5.0615 140390.70  11749.66  140390.70  11749.66  0.0000     0.0000    120.472 5.0615 ?       ?      0.000000       5.061484  
1 1 1 4   -4  15 o 99.179  3.1543 95076.85   6033.81   95211.80   8499.49   94939.77   8567.10   99.199  4.4479 99.055  4.4901 0.1439972      6.320226  
1 1 1 4   -4  16 o 120.620 3.5857 140612.00  8343.37   140950.70  11765.21  140269.20  11833.68  120.713 5.0580 120.418 5.1001 0.2944717      7.182971  
1 1 1 4   -4  17 o 99.860  3.1676 96387.23   6101.09   97755.36   8598.10   94999.75   8658.70   100.519 4.4402 99.085  4.5370 1.434067       6.348194  
1 1 1 4   -4  18 o 151.629 4.2569 222180.50  12453.12  234956.20  17581.66  209318.20  17641.24  155.879 5.8508 147.101 6.2240 8.778229       8.542207  
1 1 1 4   -4  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -4  20 f 65.881  2.5655 41973.34   3257.84   41114.62   4577.70   42854.63   4637.44   65.150  3.6530 66.521  3.6236 -1.370178      5.145316  
1 1 1 4   -4  21 o 100.723 3.1870 98059.84   6191.41   94471.13   8708.06   101728.60  8804.68   98.806  4.5760 102.544 4.4567 -3.738159      6.387636  
1 1 1 4   -4  22 o 116.090 3.5011 130251.90  7840.33   129484.60  11034.47  131034.20  11142.10  115.694 4.9501 116.385 4.9687 -0.6906967     7.013655  
1 1 1 4   -4  23 o 70.114  2.6457 47536.83   3576.04   48678.89   5015.29   46355.70   5100.37   70.907  3.6750 69.181  3.8325 1.725899       5.309829  
1 1 1 4   -4  24 o 52.700  2.3940 26872.92   2430.16   30949.73   3407.72   22654.08   3466.58   56.528  3.1338 48.291  3.7464 8.236340       4.884262  
1 1 1 4   -4  25 o 41.039  2.2593 16311.89   1783.70   15871.23   2493.14   16773.96   2553.00   40.414  3.2210 41.556  3.2060 -1.141712      4.544577  
1 1 1 4   -4  26 o 76.271  2.7539 56244.64   4049.71   57465.18   5685.73   54987.89   5769.49   77.049  3.8332 75.358  3.9785 1.690796       5.524634  
1 1 1 4   -4  27 o 59.795  2.4998 34584.49   2880.34   36826.39   4034.55   32254.08   4113.42   61.662  3.4012 57.676  3.7127 3.986431       5.035114  
1 1 1 4   -4  28 o 24.553  2.2559 5870.31    1057.72   5013.22    1462.81   6809.45    1531.23   22.523  3.4747 26.378  3.0627 -3.855686      4.631797  
1 1 1 4   -3  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -3  1  o 60.880  2.5373 35851.01   2976.57   39593.14   4190.36   32039.73   4228.90   63.943  3.4056 57.475  3.8318 6.467953       5.126500  
1 1 1 4   -3  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -3  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -3  4  o 138.618 3.9878 185693.59  10664.26  190720.50  15065.37  180645.00  15097.77  140.429 5.5661 136.657 5.7335 3.772568       7.990902  
1 1 1 4   -3  5  o 96.873  3.1215 90710.38   5832.17   87310.64   8232.83   94135.20   8263.13   94.983  4.5010 98.640  4.3484 -3.657173      6.258406  
1 1 1 4   -3  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -3  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -3  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -3  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -3  10 o 171.298 4.6964 283551.31  15521.68  286904.00  21925.66  280183.09  21976.37  172.246 6.6036 170.210 6.6987 2.036179       9.406359  
1 1 1 4   -3  11 o 104.449 3.2548 105444.80  6557.39   94073.24   9241.23   116976.90  9306.20   98.583  4.8690 109.978 4.3905 -11.39413      6.556195  
1 1 1 4   -3  12 o 198.720 7.5300 381860.81  28845.43  381860.81  28845.43  0.0000     0.0000    198.720 7.5300 ?       ?      0.000000       7.529960  
1 1 1 4   -3  13 o 98.959  3.1573 94656.37   6026.16   106243.40  8496.44   82927.30   8548.35   104.810 4.2062 92.548  4.7992 12.26204       6.381597  
1 1 1 4   -3  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -3  15 o 267.963 6.9634 693814.81  36004.49  729205.88  50880.55  658319.12  50955.60  274.637 9.6080 260.910 10.132 13.72711       13.96323  
1 1 1 4   -3  16 o 136.544 3.9266 180178.20  10343.44  185757.80  14595.14  174548.20  14660.76  138.592 5.4638 134.330 5.6641 4.261734       7.869876  
1 1 1 4   -3  17 o 120.701 5.0711 140925.91  11794.52  140925.91  11794.52  0.0000     0.0000    120.701 5.0711 ?       ?      0.000000       5.071150  
1 1 1 4   -3  18 o 159.295 6.2750 245401.91  19266.13  0.0000     0.0000    245401.91  19266.13  ?       ?      159.295 6.2750 0.000000       6.274987  
1 1 1 4   -3  19 o 70.552  2.6373 48130.67   3586.94   45916.67   5047.26   50389.89   5098.53   68.853  3.8107 72.146  3.6714 -3.292931      5.291563  
1 1 1 4   -3  20 o 65.144  2.5623 41041.37   3217.33   46178.00   4520.10   35766.57   4580.48   69.070  3.3991 60.734  3.9263 8.336296       5.193213  
1 1 1 4   -3  21 o 66.347  2.5845 42569.57   3305.19   45919.04   4637.59   39112.07   4711.79   68.871  3.4982 63.527  3.8588 5.344463       5.208472  
1 1 1 4   -3  22 o 41.736  2.2546 16868.91   1810.49   13600.56   2530.19   20298.29   2591.77   37.362  3.5492 45.754  2.9489 -8.392273      4.614434  
1 1 1 4   -3  23 o 56.285  2.4439 30648.43   2650.14   34971.08   3712.83   26158.67   3783.91   60.095  3.2108 51.910  3.8009 8.185116       4.975570  
1 1 1 4   -3  24 o 57.958  2.4585 32494.84   2745.58   29272.12   3847.24   35839.65   3919.44   54.938  3.6468 60.831  3.3493 -5.893013      4.951434  
1 1 1 4   -3  25 o 49.359  2.3512 23578.75   2234.77   23281.45   3128.48   23888.52   3193.39   48.990  3.3265 49.626  3.3517 -0.6358032     4.722236  
1 1 1 4   -3  26 o 57.405  2.4550 31878.09   2715.33   27473.68   3801.31   36466.74   3880.00   53.211  3.7227 61.366  3.2860 -8.155243      4.965453  
1 1 1 4   -3  27 o 129.242 3.7848 161429.41  9436.43   161666.30  13289.58  161188.50  13401.39  129.283 5.3343 129.089 5.3875 0.1937256      7.581523  
1 1 1 4   -3  28 o 6.5572  2.3078 361.951    362.795   223.723    518.862   494.174    507.467   6.7317  2.6734 7.7049  2.7279 -0.9732289     3.819509  
1 1 1 4   -2  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -2  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -2  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -2  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -2  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -2  5  o 39.313  2.2319 14971.54   1687.55   16717.63   2379.90   13205.79   2393.26   41.501  2.9894 36.824  3.4038 4.677155       4.530185  
1 1 1 4   -2  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -2  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -2  8  o 218.214 5.7780 460117.41  24328.07  504914.19  34402.51  415307.19  34407.67  228.537 7.8063 207.210 8.6172 21.32709       11.62726  
1 1 1 4   -2  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -2  10 o 253.327 9.3641 620518.81  45732.74  0.0000     0.0000    620518.81  45732.74  ?       ?      253.327 9.3641 0.000000       9.364066  
1 1 1 4   -2  11 o 182.307 4.9386 321162.81  17371.42  292253.69  24533.55  350229.50  24600.36  173.818 7.3250 190.330 6.7032 -16.51199      9.929221  
1 1 1 4   -2  12 o 277.312 10.162 743564.88  54332.83  743564.88  54332.83  0.0000     0.0000    277.312 10.162 ?       ?      0.000000       10.16248  
1 1 1 4   -2  13 o 185.383 7.0959 332334.09  25357.35  332334.09  25357.35  0.0000     0.0000    185.383 7.0959 ?       ?      0.000000       7.095892  
1 1 1 4   -2  14 o 143.027 5.7727 197853.70  15912.42  0.0000     0.0000    197853.70  15912.42  ?       ?      143.027 5.7727 0.000000       5.772727  
1 1 1 4   -2  15 o 27.881  3.0817 7597.95    1631.65   7597.95    1631.65   0.0000     0.0000    27.881  3.0817 ?       ?      0.000000       3.081659  
1 1 1 4   -2  16 o 147.799 5.8963 211269.30  16796.02  211269.30  16796.02  0.0000     0.0000    147.799 5.8963 ?       ?      0.000000       5.896254  
1 1 1 4   -2  17 o 157.689 6.2236 240479.91  18915.43  0.0000     0.0000    240479.91  18915.43  ?       ?      157.689 6.2236 0.000000       6.223558  
1 1 1 4   -2  18 o 127.494 3.7305 157091.00  9175.32   156260.09  12951.05  157928.20  13000.81  127.101 5.2878 127.779 5.2798 -0.6781006     7.472436  
1 1 1 4   -2  19 o 27.314  2.1518 7248.69    1125.91   6040.74    1578.93   8498.36    1605.97   24.782  3.3877 29.529  2.8516 -4.747021      4.428074  
1 1 1 4   -2  20 o 27.936  2.1643 7580.91    1158.55   9303.83    1622.72   5789.61    1654.61   30.919  2.7462 24.216  3.6515 6.703255       4.568904  
1 1 1 4   -2  21 o 59.742  2.4877 34523.05   2863.92   35933.32   4013.79   33060.43   4087.62   60.906  3.4262 58.400  3.6425 2.506580       5.000672  
1 1 1 4   -2  22 o 18.601  2.1927 3387.29    772.561   2453.96    1078.86   4369.59    1106.81   15.629  3.6421 21.090  2.7855 -5.460907      4.585226  
1 1 1 4   -2  23 o 76.629  2.7521 56773.84   4066.08   55292.02   5712.25   58295.82   5789.14   75.569  3.9276 77.603  3.8751 -2.033577      5.517451  
1 1 1 4   -2  24 o 99.367  3.1690 95439.77   6073.60   92284.13   8549.25   98655.34   8630.06   97.655  4.5457 100.981 4.4361 -3.326668      6.351558  
1 1 1 4   -2  25 o 41.221  2.2608 16456.52   1792.86   14865.76   2506.10   18124.15   2565.94   39.093  3.3518 43.213  3.0952 -4.119949      4.562281  
1 1 1 4   -2  26 o 44.255  2.2988 18962.26   1957.92   19278.48   2736.76   18630.73   2802.25   44.568  3.2010 43.798  3.3381 0.7692795      4.624904  
1 1 1 4   -2  27 o 62.119  2.5335 37322.29   3032.87   38684.84   4249.70   35907.96   4329.68   63.199  3.4956 60.869  3.7007 2.329826       5.090617  
1 1 1 4   -2  28 o 39.399  2.2774 15038.75   1725.41   15316.88   2404.31   14743.43   2477.52   39.702  3.1619 38.933  3.3270 0.7688408      4.589803  
1 1 1 4   -1  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -1  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -1  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -1  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -1  4  o 97.558  4.4741 92094.72   8406.91   92094.72   8406.91   0.0000     0.0000    97.558  4.4741 ?       ?      0.000000       4.474073  
1 1 1 4   -1  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -1  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -1  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -1  8  o 117.332 3.5203 133052.41  7967.79   121021.30  11264.39  145099.59  11271.93  111.829 5.2303 122.491 4.7742 -10.66130      7.081570  
1 1 1 4   -1  9  o 105.820 3.2875 108232.40  6710.22   113389.80  9481.21   103056.50  9498.18   108.269 4.5446 103.198 4.7788 5.070831       6.594724  
1 1 1 4   -1  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -1  11 o 142.279 5.7326 195788.50  15719.29  195788.50  15719.29  0.0000     0.0000    142.279 5.7326 ?       ?      0.000000       5.732602  
1 1 1 4   -1  12 o 229.906 6.0571 510742.50  26869.82  525585.62  37970.59  495853.91  38028.81  233.151 8.4469 226.441 8.7124 6.709473       12.13494  
1 1 1 4   -1  13 o 195.980 5.2577 371136.69  19881.19  357913.91  28088.73  384411.50  28143.85  192.377 7.5753 199.391 7.3213 -7.014175      10.53499  
1 1 1 4   -1  14 o 174.281 4.7636 293509.81  16017.84  290060.31  22623.26  296977.31  22682.14  173.186 6.7772 175.244 6.7145 -2.058350      9.540219  
1 1 1 4   -1  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   -1  16 o 261.114 6.7911 658802.31  34216.12  658184.19  48368.59  659421.38  48409.24  260.903 9.6161 261.148 9.6151 -0.2454529     13.59849  
1 1 1 4   -1  17 o 126.358 3.7075 154304.00  9037.29   155143.09  12763.27  153460.30  12798.13  126.647 5.2296 125.956 5.2730 0.6917114      7.426570  
1 1 1 4   -1  18 o 79.590  2.7943 61242.53   4288.29   63977.80   6046.92   58475.13   6082.34   81.307  3.8621 77.713  4.0669 3.593857       5.608510  
1 1 1 4   -1  19 o 56.962  2.4416 31387.82   2679.67   35439.49   3767.90   27241.36   3811.73   60.495  3.2369 52.982  3.7495 7.513340       4.953443  
1 1 1 4   -1  20 o 127.520 3.7445 157155.50  9211.53   165900.20  12986.70  148301.30  13067.81  130.975 5.1443 123.808 5.4790 7.167419       7.515540  
1 1 1 4   -1  21 o 57.476  2.4497 31956.30   2712.83   31288.30   3807.27   32645.23   3866.47   56.817  3.4866 58.041  3.4652 -1.224785      4.915711  
1 1 1 4   -1  22 o 66.858  2.5917 43227.80   3340.01   43059.44   4691.07   43400.91   4756.59   66.678  3.6570 66.941  3.6937 -0.2626343     5.197816  
1 1 1 4   -1  23 o 76.796  2.7568 57020.94   4081.94   58061.00   5739.01   55956.07   5807.06   77.447  3.8491 76.021  3.9692 1.426544       5.529036  
1 1 1 4   -1  24 o 122.096 3.6304 144074.30  8550.76   145570.91  12052.52  142557.70  12133.07  122.677 5.0984 121.395 5.1873 1.282288       7.273376  
1 1 1 4   -1  25 o 40.358  2.2528 15776.67   1748.84   13527.53   2444.15   18136.12   2503.37   37.271  3.4343 43.233  3.0173 -5.961971      4.571433  
1 1 1 4   -1  26 o 38.285  2.2412 14201.92   1649.81   15384.68   2308.34   12966.85   2358.84   39.801  3.0258 36.488  3.3861 3.312454       4.541055  
1 1 1 4   -1  27 o 36.889  2.2536 13189.03   1597.81   11415.70   2226.47   15072.18   2294.36   34.214  3.4153 39.391  3.0395 -5.177624      4.571938  
1 1 1 4   0   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   0   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   0   2  o 139.102 4.0193 186993.91  10785.90  186822.50  15245.44  187165.70  15261.71  138.980 5.6922 139.107 5.6930 -0.1278076     8.050555  
1 1 1 4   0   3  f 157.521 6.2508 239971.59  18977.69  239971.59  18977.69  0.0000     0.0000    157.521 6.2508 ?       ?      0.000000       6.250841  
1 1 1 4   0   4  o 76.286  2.7772 56268.11   4084.63   57753.23   5805.81   54812.56   5747.71   77.239  3.9049 75.238  3.9698 2.000656       5.568442  
1 1 1 4   0   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   0   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   0   7  o 221.126 8.2868 472811.91  35325.36  0.0000     0.0000    472811.91  35325.36  ?       ?      221.126 8.2868 0.000000       8.286792  
1 1 1 4   0   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   0   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   0   10 o 140.224 4.0110 190021.09  10850.78  190111.50  15323.64  189930.20  15367.10  140.200 5.6713 140.133 5.6902 0.6776428E-01  8.033776  
1 1 1 4   0   11 o 240.995 6.3138 561194.69  29359.83  546551.38  41492.09  575878.88  41550.11  237.739 9.0538 244.052 8.8303 -6.312302      12.64695  
1 1 1 4   0   12 o 71.452  2.6597 49366.55   3663.67   51888.00   5163.35   46809.88   5199.26   73.213  3.6635 69.517  3.8883 3.696465       5.342248  
1 1 1 4   0   13 o 189.211 7.2257 346199.59  26354.74  346199.59  26354.74  0.0000     0.0000    189.211 7.2257 ?       ?      0.000000       7.225717  
1 1 1 4   0   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   0   15 o 181.462 6.9835 318429.41  24427.28  0.0000     0.0000    318429.41  24427.28  ?       ?      181.462 6.9835 0.000000       6.983473  
1 1 1 4   0   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   0   17 o 74.283  2.7017 53351.91   3869.27   55319.68   5460.63   51367.72   5483.38   75.597  3.7520 72.832  3.9129 2.765671       5.421104  
1 1 1 4   0   18 o 56.635  2.4341 31029.52   2656.12   31563.51   3744.86   30488.95   3767.88   57.071  3.4133 56.083  3.4963 0.9885292      4.886165  
1 1 1 4   0   19 o 183.063 4.9785 323832.50  17584.19  355422.00  24832.62  292063.50  24903.13  191.737 6.7167 173.757 7.4386 17.98048       10.02231  
1 1 1 4   0   20 f 169.121 4.6629 276392.91  15214.90  303403.50  21478.81  249188.80  21555.63  177.148 6.2883 160.493 6.9713 16.65567       9.388371  
1 1 1 4   0   21 o 62.410  2.5257 37672.42   3037.87   39092.20   4265.87   36211.52   4327.19   63.532  3.4903 61.128  3.6826 2.404213       5.073826  
1 1 1 4   0   22 o 69.401  2.6311 46575.51   3520.05   45853.48   4950.94   47313.59   5005.73   68.809  3.7398 69.900  3.7216 -1.091118      5.276003  
1 1 1 4   0   23 o 103.877 3.2661 104296.80  6543.98   117615.10  9223.89   90799.73   9285.59   110.280 4.3395 96.843  4.9816 13.43668       6.606654  
1 1 1 4   0   24 o 58.140  2.4665 32698.40   2763.14   30583.26   3878.58   34878.21   3937.43   56.164  3.5948 60.003  3.4119 -3.839943      4.956191  
1 1 1 4   0   25 o 56.024  2.4440 30364.79   2637.94   29298.43   3706.68   31459.13   3755.00   54.972  3.5099 56.976  3.4285 -2.003891      4.906513  
1 1 1 4   0   26 o 61.399  2.5308 36463.30   2994.40   34889.07   4200.89   38089.29   4269.39   59.999  3.6426 62.706  3.5399 -2.706963      5.079353  
1 1 1 4   0   27 o 31.700  2.2596 9752.65    1374.22   9839.10    1903.15   9658.48    1986.41   31.766  3.1435 31.452  3.3204 0.3139668      4.572336  
1 1 1 4   1   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   1   1  o 74.014  2.7443 52969.15   3915.77   58076.17   5550.22   47907.82   5525.33   77.464  3.7209 70.319  4.0863 7.144997       5.526614  
1 1 1 4   1   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   1   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   1   4  o 104.914 3.3057 106390.30  6689.37   94729.84   9474.60   117980.00  9445.86   98.922  4.9755 110.447 4.4375 -11.52460      6.666856  
1 1 1 4   1   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   1   6  o 175.448 4.8072 297455.41  16272.66  304447.59  23043.71  290500.31  22982.45  177.437 6.7370 173.313 6.8802 4.123627       9.629349  
1 1 1 4   1   7  o 88.859  2.9751 76329.76   5098.32   84388.88   7229.52   68356.56   7190.87   93.399  4.0175 84.020  4.4475 9.378822       5.993392  
1 1 1 4   1   8  o 51.211  2.3633 25377.41   2330.93   27526.82   3308.48   23259.02   3284.51   53.294  3.2297 48.954  3.4972 4.340206       4.760386  
1 1 1 4   1   9  o 243.434 6.3777 572611.50  29957.21  567747.00  42376.94  577470.88  42354.85  242.311 9.0718 244.383 8.9896 -2.072159      12.77151  
1 1 1 4   1   10 o 56.803  2.4459 31213.51   2676.80   31193.26   3775.44   31233.97   3795.78   56.731  3.4625 56.767  3.4791 -0.3613663E-01 4.908436  
1 1 1 4   1   11 o 233.423 6.1375 526484.19  27643.23  505682.59  39077.98  547318.81  39108.90  228.672 8.8657 237.926 8.5252 -9.253906      12.29961  
1 1 1 4   1   12 o 139.084 5.6428 187098.00  15125.03  187098.00  15125.03  0.0000     0.0000    139.084 5.6428 ?       ?      0.000000       5.642760  
1 1 1 4   1   13 o 75.583  3.8909 55309.89   5660.32   0.0000     0.0000    55309.89   5660.32   ?       ?      75.583  3.8909 0.000000       3.890887  
1 1 1 4   1   14 o 197.476 5.2957 376827.31  20178.03  368796.59  28523.19  384872.41  28548.90  195.284 7.5775 199.507 7.4227 -4.222885      10.60728  
1 1 1 4   1   15 o 158.401 4.4060 242467.59  13465.09  232805.50  19035.52  252144.00  19049.50  155.143 6.3669 161.478 6.1197 -6.335098      8.831061  
1 1 1 4   1   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   1   17 o 175.461 6.7835 297721.09  22942.60  297721.09  22942.60  0.0000     0.0000    175.461 6.7835 ?       ?      0.000000       6.783459  
1 1 1 4   1   18 o 63.709  3.6168 39319.19   4431.64   0.0000     0.0000    39319.19   4431.64   ?       ?      63.709  3.6168 0.000000       3.616754  
1 1 1 4   1   19 o 21.640  2.1597 4566.68    890.528   2936.74    1259.71   6194.98    1259.08   17.099  3.9012 25.193  2.6264 -8.093262      4.702948  
1 1 1 4   1   20 o 111.926 3.4196 121077.80  7382.81   122717.00  10414.65  119422.00  10467.29  112.631 4.7990 111.102 4.8904 1.529198       6.851791  
1 1 1 4   1   21 o 58.554  2.4683 33165.64   2784.88   35588.82   3922.71   30703.28   3954.30   60.616  3.3641 56.270  3.6587 4.346317       4.970253  
1 1 1 4   1   22 o 105.988 3.3049 108575.50  6756.33   118279.90  9534.99   98789.54   9574.94   110.586 4.4739 101.028 4.9224 9.558334       6.651741  
1 1 1 4   1   23 f 107.325 3.3362 111331.70  6906.46   120610.80  9745.38   101969.00  9789.20   111.670 4.5283 102.643 4.9530 9.027016       6.711039  
1 1 1 4   1   24 o 72.648  2.6960 51032.49   3775.95   48353.51   5318.58   53755.08   5361.69   70.656  3.9131 74.519  3.7376 -3.862526      5.411275  
1 1 1 4   1   25 o 68.485  2.6407 45356.45   3485.98   43950.52   4907.26   46788.65   4952.89   67.359  3.7876 69.511  3.7029 -2.152092      5.296941  
1 1 1 4   1   26 o 15.356  2.4374 2333.23    698.703   1929.68    972.000   2764.71    1005.06   13.879  3.5972 16.635  3.2450 -2.756143      4.844566  
1 1 1 4   2   0  o 96.319  3.1396 89677.73   5832.17   98311.01   8255.64   81076.62   8240.25   100.813 4.2499 91.513  4.6781 9.300133       6.320347  
1 1 1 4   2   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   2   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   2   3  o 69.021  2.6694 46068.80   3551.36   38935.05   5024.38   53191.25   5020.40   63.365  4.1283 74.137  3.5165 -10.77133      5.423013  
1 1 1 4   2   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   2   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   2   6  o 176.781 4.8397 301992.50  16507.42  314374.00  23404.36  289735.81  23286.11  180.311 6.7330 173.081 6.9809 7.229889       9.698783  
1 1 1 4   2   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   2   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   2   9  o 247.561 6.4871 592194.12  30987.50  551549.00  43849.55  632740.62  43796.38  238.807 9.5271 255.830 8.8780 -17.02319      13.02247  
1 1 1 4   2   10 o 118.037 3.5553 134658.09  8095.32   115853.60  11453.22  153431.59  11443.80  109.400 5.4380 125.966 4.7125 -16.56572      7.195840  
1 1 1 4   2   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   2   12 o 209.951 5.5918 425935.59  22652.25  423859.59  32043.53  428009.41  32026.72  209.363 7.9396 210.388 7.8965 -1.025452      11.19784  
1 1 1 4   2   13 o 143.562 4.0858 199173.20  11316.25  203918.80  16011.73  194437.20  15995.46  145.208 5.7209 141.782 5.8544 3.426865       8.185546  
1 1 1 4   2   14 o 136.802 3.9392 180860.30  10396.22  172172.70  14713.30  189522.30  14691.66  133.408 5.7241 139.992 5.4446 -6.583344      7.899972  
1 1 1 4   2   15 o 78.859  2.7887 60123.82   4240.39   57547.73   6002.26   62690.59   5991.38   77.093  4.0457 80.482  3.8661 -3.389008      5.595881  
1 1 1 4   2   16 o 237.895 6.2445 546849.69  28664.03  536041.69  40545.90  557648.12  40528.23  235.444 8.9334 240.155 8.7531 -4.711533      12.50694  
1 1 1 4   2   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   2   18 o 257.434 6.7112 640365.00  33336.77  657883.38  47136.38  622833.31  47154.26  260.852 9.3721 253.789 9.6385 7.062988       13.44385  
1 1 1 4   2   19 o 15.144  2.2273 2262.12    631.965   1738.13    891.739   2790.83    895.742   13.179  3.4602 16.765  2.8697 -3.586259      4.495349  
1 1 1 4   2   20 o 18.159  2.2100 3231.37    759.105   4299.06    1083.40   2201.69    1063.94   20.921  2.7479 14.813  3.7238 6.108397       4.627918  
1 1 1 4   2   21 o 80.531  2.8282 62699.04   4391.59   73615.48   6208.23   51765.62   6213.07   87.236  3.6934 73.085  4.4227 14.15121       5.762065  
1 1 1 4   2   22 o 92.589  3.0522 82868.99   5450.18   89768.02   7703.00   75953.04   7712.45   96.329  4.1504 88.574  4.5237 7.755104       6.139226  
1 1 1 4   2   23 o 82.799  2.8762 66279.36   4592.15   65827.63   6486.93   66733.16   6501.65   82.465  4.0859 83.033  4.0669 -0.5675888     5.764965  
1 1 1 4   2   24 o 57.617  2.4890 32115.13   2763.00   33716.59   3895.18   30493.29   3919.89   58.991  3.4339 56.078  3.6392 2.913586       5.003568  
1 1 1 4   2   25 o 59.013  2.5161 33688.11   2860.92   35514.58   4045.39   31860.62   4046.52   60.547  3.4743 57.324  3.6746 3.222534       5.057017  
1 1 1 4   2   26 o 23.502  2.3109 5385.10    1035.30   7017.76    1475.61   3802.30    1452.91   26.803  2.8968 19.488  3.9948 7.314751       4.934529  
1 1 1 4   3   0  o 155.393 4.3707 233348.09  13103.35  216612.41  18545.53  250031.20  18516.38  149.638 6.4326 160.804 5.9729 -11.16673      8.777994  
1 1 1 4   3   1  o 103.847 3.2843 104237.30  6578.45   103482.90  9321.74   104985.80  9285.04   103.417 4.6795 104.169 4.6270 -0.7521362     6.580845  
1 1 1 4   3   2  o 104.523 3.2951 105598.40  6643.06   119450.30  9422.46   91908.45   9367.20   111.136 4.3989 97.433  4.9949 13.70235       6.655719  
1 1 1 4   3   3  o 97.065  3.1687 91072.46   5931.92   93946.49   8391.63   88202.02   8386.39   98.538  4.4210 95.465  4.5620 3.073021       6.352755  
1 1 1 4   3   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   3   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   3   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   3   7  f 177.478 4.8612 304378.09  16646.05  301607.09  23616.45  307114.00  23466.40  176.598 6.9382 178.210 6.8311 -1.611526      9.736638  
1 1 1 4   3   8  o 170.056 4.7053 279458.69  15438.03  264472.59  21926.70  294190.41  21739.83  165.354 6.8814 174.428 6.4649 -9.074036      9.441885  
1 1 1 4   3   9  o 141.800 5.7838 194479.50  15805.43  194479.50  15805.43  0.0000     0.0000    141.800 5.7838 ?       ?      0.000000       5.783794  
1 1 1 4   3   10 o 130.076 5.3852 163657.80  13498.64  0.0000     0.0000    163657.80  13498.64  ?       ?      130.076 5.3852 0.000000       5.385226  
1 1 1 4   3   11 o 235.505 6.1999 535920.88  28173.36  522104.59  39882.93  549682.19  39803.48  232.359 8.9043 238.435 8.6585 -6.075485      12.42003  
1 1 1 4   3   12 o 128.032 3.7582 158419.59  9282.34   163205.70  13157.29  153677.09  13097.35  129.901 5.2556 126.040 5.3933 3.861305       7.530507  
1 1 1 4   3   13 o 126.713 3.7291 155174.50  9115.61   156315.70  12927.92  154046.00  12855.22  127.124 5.2774 126.196 5.2865 0.9282608      7.469780  
1 1 1 4   3   14 o 122.843 3.6499 145843.20  8649.28   140206.70  12273.82  151403.41  12190.46  120.383 5.2923 125.116 5.0556 -4.733200      7.319008  
1 1 1 4   3   15 f 75.896  2.7477 55693.70   4020.73   53581.69   5712.27   57767.54   5660.43   74.385  3.9911 77.253  3.8058 -2.868279      5.514750  
1 1 1 4   3   16 o 107.066 3.3323 110796.00  6881.72   106371.30  9750.50   115187.60  9714.04   104.846 4.8285 109.122 4.6200 -4.276367      6.682711  
1 1 1 4   3   17 o 85.133  4.1168 70147.69   6748.40   0.0000     0.0000    70147.69   6748.40   ?       ?      85.133  4.1168 0.000000       4.116812  
1 1 1 4   3   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   3   19 o 80.369  2.8272 62446.74   4381.20   66635.20   6216.41   58312.96   6175.69   82.980  3.8900 77.601  4.1358 5.379463       5.677740  
1 1 1 4   3   20 o 94.395  3.0837 86131.01   5614.01   92441.05   7959.58   79884.54   7919.38   97.752  4.2263 90.843  4.5284 6.909073       6.194161  
1 1 1 4   3   21 o 59.660  2.5021 34429.37   2876.43   38660.12   4085.23   30269.72   4050.75   63.186  3.3599 55.862  3.7771 7.324005       5.055230  
1 1 1 4   3   22 o 71.089  2.6828 48867.57   3676.51   50321.22   5209.64   47425.31   5189.17   72.092  3.7548 69.976  3.8548 2.116364       5.381283  
1 1 1 4   3   23 o 37.575  2.2782 13683.35   1645.42   12941.53   2345.69   14401.97   2308.71   36.454  3.3701 38.493  3.1328 -2.038639      4.601269  
1 1 1 4   3   24 o 81.635  2.8741 64430.57   4524.16   64875.75   6405.27   63987.37   6391.01   81.867  4.0641 81.302  4.0835 0.5648117      5.761211  
1 1 1 4   3   25 o 21.425  2.2894 4482.86    932.588   5631.98    1319.15   3334.68    1318.61   23.975  2.9085 18.239  3.8639 5.736282       4.836235  
1 1 1 4   4   0  o 200.463 7.6262 388594.00  29470.13  0.0000     0.0000    388594.00  29470.13  ?       ?      200.463 7.6262 0.000000       7.626248  
1 1 1 4   4   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   4   2  o 196.701 5.3035 373874.81  20128.15  366868.41  28480.47  380866.50  28450.56  194.772 7.5862 198.464 7.4361 -3.692230      10.62291  
1 1 1 4   4   3  o 51.942  2.4286 26108.60   2429.39   21431.29   3435.72   30785.63   3435.62   46.956  3.8218 56.375  3.1684 -9.419422      4.964336  
1 1 1 4   4   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   4   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   4   6  o 195.451 5.2951 369140.81  19968.28  335033.09  28309.51  402912.69  28169.83  186.103 7.8947 204.145 7.1563 -18.04199      10.65547  
1 1 1 4   4   7  o 160.075 4.4917 247620.59  13871.88  216794.30  19688.88  278005.69  19547.48  149.683 6.8291 169.573 5.9784 -19.89020      9.076227  
1 1 1 4   4   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   4   9  f 111.353 4.8382 119955.30  10379.58  0.0000     0.0000    119955.30  10379.58  ?       ?      111.353 4.8382 0.000000       4.838238  
1 1 1 4   4   10 o 152.090 4.2964 223536.20  12606.70  224956.30  17922.12  222145.41  17736.47  152.511 6.0972 151.555 6.0722 0.9563599      8.605124  
1 1 1 4   4   11 o 64.268  2.5965 39948.66   3216.08   35421.37   4608.18   44247.74   4490.54   60.436  3.9702 67.605  3.4509 -7.169003      5.260324  
1 1 1 4   4   12 o 188.907 5.1208 344837.69  18664.30  338984.50  26483.83  350613.41  26307.67  187.222 7.3390 190.418 7.1667 -3.195679      10.25782  
1 1 1 4   4   13 o 158.752 4.4349 243542.80  13583.21  239093.70  19294.48  247914.50  19125.74  157.227 6.3676 160.113 6.1970 -2.885361      8.885336  
1 1 1 4   4   14 o 143.034 4.0815 197712.00  11262.80  200566.50  16003.23  194910.50  15853.82  144.006 5.7660 141.957 5.7951 2.049484       8.174975  
1 1 1 4   4   15 o 130.276 3.8149 164021.41  9587.60   162090.50  13613.99  165921.30  13504.51  129.447 5.4581 130.975 5.3503 -1.527832      7.643015  
1 1 1 4   4   16 o 56.944  2.4731 31370.46   2713.18   31680.14   3864.15   31069.32   3810.43   57.171  3.5169 56.616  3.5022 0.5550270      4.963242  
1 1 1 4   4   17 o 153.157 4.3097 226682.91  12734.65  225595.20  18061.75  227758.00  17957.74  152.727 6.1362 153.461 6.0713 -0.7341309     8.632143  
1 1 1 4   4   18 o 97.538  4.4380 92054.47   8337.87   0.0000     0.0000    92054.47   8337.87   ?       ?      97.538  4.4380 0.000000       4.438039  
1 1 1 4   4   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   4   20 o 15.940  2.2735 2503.15    680.075   3662.07    974.821   1404.28    949.232   19.289  2.6900 12.073  3.7117 7.215373       4.584018  
1 1 1 4   4   21 o 122.022 3.6502 143902.41  8592.05   143884.30  12188.88  143920.30  12113.45  121.959 5.1870 121.976 5.1540 -0.1670074E-01 7.312195  
1 1 1 4   4   22 o 41.661  2.3151 16810.94   1855.33   20998.46   2656.67   12824.28   2592.17   46.538  2.9715 36.249  3.7573 10.28928       4.790291  
1 1 1 4   4   23 o 122.258 3.6613 144458.80  8634.70   149426.30  12249.42  139552.59  12173.54  124.293 5.1141 120.103 5.2613 4.190224       7.337215  
1 1 1 4   4   24 o 63.434  2.5988 38919.71   3176.90   44487.34   4523.83   33502.18   4462.44   67.788  3.4671 58.770  3.9548 9.017742       5.259406  
1 1 1 4   5   0  o 169.324 4.6643 277055.50  15237.80  0.0000     0.0000    277055.50  15237.80  ?       ?      169.324 4.6643 0.000000       4.664313  
1 1 1 4   5   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   5   2  o 185.602 5.0484 332878.41  18078.55  330261.31  25571.17  335493.81  25562.68  184.800 7.1787 186.262 7.1195 -1.462692      10.11047  
1 1 1 4   5   3  o 130.551 3.8394 164715.59  9669.44   174569.00  13667.46  154841.50  13681.86  134.354 5.2778 126.508 5.6141 7.845856       7.705440  
1 1 1 4   5   4  o 137.072 3.9729 181576.09  10505.67  186759.91  14888.68  176435.80  14826.05  138.962 5.5592 135.054 5.6972 3.907608       7.960080  
1 1 1 4   5   5  o 67.703  2.6518 44328.97   3460.51   41437.95   4925.38   47147.24   4863.01   65.391  3.9182 69.782  3.6209 -4.390694      5.335097  
1 1 1 4   5   6  o 148.429 5.9958 213080.30  17151.30  213080.30  17151.30  0.0000     0.0000    148.429 5.9958 ?       ?      0.000000       5.995760  
1 1 1 4   5   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   5   8  o 146.073 4.1943 206204.41  11819.65  179790.00  16809.22  232037.70  16623.35  136.303 6.4037 154.917 5.5654 -18.61450      8.484141  
1 1 1 4   5   9  o 199.671 5.3668 385250.81  20676.17  389201.19  29323.40  381344.69  29158.35  200.621 7.5821 198.582 7.6173 2.039474       10.74761  
1 1 1 4   5   10 o 51.986  2.4178 26152.40   2420.70   23878.96   3473.52   28299.20   3375.38   49.594  3.6523 54.039  3.2494 -4.444035      4.888514  
1 1 1 4   5   11 o 102.579 3.2666 101707.60  6463.01   97745.51   9240.00   105502.90  9043.32   100.498 4.7745 104.431 4.4945 -3.932884      6.557183  
1 1 1 4   5   12 o 300.740 7.7642 873917.62  45056.13  866346.31  63872.78  881416.31  63566.30  299.329 11.068 301.930 10.920 -2.601135      15.54822  
1 1 1 4   5   13 o 56.836  2.4944 31251.93   2731.19   27734.54   3948.54   34478.57   3781.82   53.455  3.8507 59.664  3.2949 -6.209362      5.067995  
1 1 1 4   5   14 o 198.420 5.3443 380438.69  20460.28  378223.31  29066.39  382614.59  28805.77  197.766 7.6247 198.917 7.5121 -1.150742      10.70362  
1 1 1 4   5   15 o 17.856  2.2825 3128.77    769.107   3011.98    1082.87   3247.66    1092.56   17.368  3.3499 18.064  3.2514 -0.6961346     4.668339  
1 1 1 4   5   16 o 134.015 3.9023 173570.80  10088.89  175839.30  14378.64  171370.91  14159.57  134.832 5.5337 133.105 5.5204 1.726563       7.816451  
1 1 1 4   5   17 o 166.055 4.6013 266462.81  14741.71  269689.41  20961.83  263305.41  20735.85  166.995 6.5122 165.003 6.5201 1.991684       9.215287  
1 1 1 4   5   18 o 124.100 3.6973 148842.20  8851.26   150213.91  12614.96  147512.00  12422.39  124.615 5.2537 123.488 5.2207 1.126389       7.406543  
1 1 1 4   5   19 o 82.878  4.0632 66485.23   6483.63   0.0000     0.0000    66485.23   6483.63   ?       ?      82.878  4.0632 0.000000       4.063244  
1 1 1 4   5   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   5   21 o 73.581  2.7459 52352.43   3895.09   60636.13   5579.32   44476.48   5440.28   79.159  3.6595 67.739  4.1790 11.42009       5.554825  
1 1 1 4   5   22 o 102.277 3.2795 101110.90  6469.20   101124.10  9224.16   101098.20  9075.32   102.229 4.6847 102.219 4.6091 0.9719849E-02  6.571951  
1 1 1 4   5   23 o 54.797  2.4993 29054.67   2637.95   31405.68   3784.34   26832.56   3679.14   56.925  3.4587 52.588  3.6452 4.336693       5.024937  
1 1 1 4   5   24 o 53.513  2.4880 27711.70   2564.16   33846.29   3679.14   21917.44   3575.63   59.116  3.2350 47.480  3.9348 11.63640       5.093916  
1 1 1 4   6   0  o 248.583 6.4893 597088.69  31126.41  0.0000     0.0000    597088.69  31126.41  ?       ?      248.583 6.4893 0.000000       6.489321  
1 1 1 4   6   1  o 114.398 3.5212 126488.40  7770.08   0.0000     0.0000    126488.40  7770.08   ?       ?      114.398 3.5212 0.000000       3.521218  
1 1 1 4   6   2  o 143.163 5.8111 198233.20  16033.00  0.0000     0.0000    198233.20  16033.00  ?       ?      143.163 5.8111 0.000000       5.811091  
1 1 1 4   6   3  o 58.597  2.5091 33216.01   2832.78   42741.76   3996.57   23598.28   4015.82   66.458  3.1227 49.251  4.2640 17.20661       5.285182  
1 1 1 4   6   4  o 170.501 4.7123 280922.69  15501.38  237757.80  21935.66  323982.41  21908.89  156.748 7.2661 183.068 6.2059 -26.31981      9.555641  
1 1 1 4   6   5  o 123.651 5.2413 147902.70  12487.60  147902.70  12487.60  0.0000     0.0000    123.651 5.2413 ?       ?      0.000000       5.241277  
1 1 1 4   6   6  o 111.687 4.8496 120677.10  10435.27  0.0000     0.0000    120677.10  10435.27  ?       ?      111.687 4.8496 0.000000       4.849609  
1 1 1 4   6   7  o 259.907 6.8027 652728.38  34115.68  621696.50  48351.45  683493.19  48142.95  253.547 9.8936 265.887 9.3905 -12.33936      13.64057  
1 1 1 4   6   8  f 110.378 3.4163 117754.50  7273.60   118504.40  10360.30  117025.50  10214.10  110.675 4.8591 109.982 4.8206 0.6924362      6.844630  
1 1 1 4   6   9  o 88.570  3.0066 75835.62   5135.24   71045.46   7349.82   80404.27   7177.88   85.661  4.4582 91.160  4.0876 -5.499268      6.048507  
1 1 1 4   6   10 o 185.074 5.0124 330986.81  17898.68  350538.59  25445.66  311838.69  25181.53  190.406 6.9315 179.560 7.2769 10.84625       10.04982  
1 1 1 4   6   11 o 158.136 4.4456 241660.91  13563.19  227603.59  19322.27  255315.20  19043.25  153.389 6.5378 162.493 6.0792 -9.103577      8.927408  
1 1 1 4   6   12 o 151.748 4.2910 222532.00  12562.55  216866.80  17898.34  228032.80  17636.81  149.735 6.2030 153.558 5.9586 -3.822525      8.601259  
1 1 1 4   6   13 f 72.269  2.7121 50502.28   3778.46   51091.81   5431.40   49949.40   5259.83   72.637  3.8861 71.822  3.8057 0.8147202      5.439228  
1 1 1 4   6   14 o 109.459 3.4081 115803.20  7195.59   111163.60  10289.25  120244.20  10066.62  107.180 4.9846 111.493 4.6857 -4.313736      6.841218  
1 1 1 4   6   15 o 83.478  2.9061 67370.16   4677.92   68806.58   6727.74   66025.68   6508.86   84.312  4.1446 82.589  4.0936 1.723022       5.825399  
1 1 1 4   6   16 o 39.717  2.2942 15282.33   1752.21   14831.32   2541.00   15691.23   2419.48   39.043  3.4040 40.189  3.1423 -1.145588      4.632640  
1 1 1 4   6   17 o 115.581 3.5205 129115.70  7848.95   135270.41  11227.28  123232.20  10977.12  118.257 4.9269 112.857 5.0493 5.399605       7.054762  
1 1 1 4   6   18 o 31.564  2.2364 9668.52    1354.40   11350.86   1962.44   8138.31    1871.62   34.154  3.0059 28.828  3.4289 5.325554       4.559910  
1 1 1 4   6   19 o 64.183  2.6296 39844.43   3252.54   38150.70   4678.13   41429.27   4525.27   62.737  3.8802 65.403  3.5966 -2.666260      5.290671  
1 1 1 4   6   20 o 75.705  2.8115 55418.25   4103.40   54321.67   5884.18   56456.39   5725.24   74.893  4.0838 76.365  3.8950 -1.471542      5.643424  
1 1 1 4   6   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   6   22 o 15.093  3.5720 2288.74    1024.88   2288.74    1024.88   0.0000     0.0000    15.093  3.5720 ?       ?      0.000000       3.571998  
1 1 1 4   6   23 o 75.748  2.8057 55480.16   4097.28   66692.60   5867.87   44811.98   5723.68   83.026  3.6687 67.982  4.3830 15.04385       5.715740  
1 1 1 4   7   0  o 126.231 3.7368 153997.30  9099.42   0.0000     0.0000    153997.30  9099.42   ?       ?      126.231 3.7368 0.000000       3.736767  
1 1 1 4   7   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   7   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   7   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   7   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   7   5  o 186.999 5.0788 337908.50  18324.33  305695.91  25918.04  370103.50  25910.98  177.767 7.5669 195.656 6.8681 -17.88924      10.21897  
1 1 1 4   7   6  o 139.941 4.0261 189255.30  10869.37  185049.59  15416.84  193412.00  15326.79  138.314 5.7844 141.416 5.6233 -3.102524      8.067270  
1 1 1 4   7   7  o 262.517 9.7057 666356.81  49120.69  666356.81  49120.69  0.0000     0.0000    262.517 9.7057 ?       ?      0.000000       9.705686  
1 1 1 4   7   8  o 43.530  2.3253 18348.70   1947.64   11712.52   2795.86   24605.16   2714.70   34.564  4.2799 50.402  2.8000 -15.83754      5.114441  
1 1 1 4   7   9  o 64.933  2.5976 40778.41   3250.82   38840.38   4676.98   42589.87   4521.67   63.306  3.8436 66.318  3.5434 -3.012726      5.227712  
1 1 1 4   7   10 o 77.370  2.8043 57878.41   4183.20   51086.93   6022.85   64208.22   5814.54   72.609  4.3146 81.460  3.7058 -8.851532      5.687608  
1 1 1 4   7   11 o 132.550 3.8821 169798.30  9926.88   161560.59  14173.26  177730.50  13907.95  129.225 5.6933 135.565 5.3227 -6.339615      7.793857  
1 1 1 4   7   12 o 72.275  2.7175 50510.89   3786.32   49959.58   5464.98   51019.84   5250.77   71.821  3.9554 72.592  3.7583 -0.7708588     5.456139  
1 1 1 4   7   13 o 116.896 3.5773 132070.20  8066.37   118784.00  11551.49  144714.30  11268.89  110.780 5.4158 122.328 4.7793 -11.54778      7.223083  
1 1 1 4   7   14 o 50.671  2.4116 24848.51   2353.08   23532.43   3414.37   26039.03   3247.43   49.234  3.6162 51.827  3.2611 -2.592800      4.869483  
1 1 1 4   7   15 o 20.662  2.2195 4170.10    871.786   4078.98    1262.05   4253.26    1205.66   20.287  3.3372 20.759  3.1024 -0.4721222     4.556479  
1 1 1 4   7   16 o 82.782  2.8988 66252.87   4627.11   68706.32   6648.60   63948.34   6443.65   84.253  4.0985 81.275  4.1187 2.977814       5.810442  
1 1 1 4   7   17 o 35.691  2.2696 12349.75   1556.26   11863.30   2249.58   12796.26   2155.23   34.888  3.3812 36.271  3.1068 -1.382828      4.591787  
1 1 1 4   7   18 o 69.021  2.6935 46071.00   3583.41   44607.32   5141.39   47453.68   4997.10   67.853  3.9405 70.005  3.7095 -2.151070      5.411828  
1 1 1 4   7   19 o 60.613  2.5827 35540.10   3016.27   32789.89   4325.07   38144.18   4208.60   58.144  3.8738 62.755  3.4864 -4.610065      5.211645  
1 1 1 4   7   20 o 49.079  2.4430 23316.41   2308.21   22669.13   3307.05   23931.28   3223.18   48.321  3.5690 49.668  3.3804 -1.347305      4.915819  
1 1 1 4   7   21 o 51.285  2.4660 25455.27   2435.17   27743.16   3490.51   23285.77   3399.00   53.494  3.3963 48.974  3.6194 4.520275       4.963358  
1 1 1 4   7   22 o 57.380  2.5455 31854.36   2813.67   35889.56   4018.15   27972.19   3941.22   60.869  3.4321 53.686  3.8264 7.182575       5.140154  
1 1 1 4   8   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   8   1  o 121.530 3.6418 142743.00  8537.65   0.0000     0.0000    142743.00  8537.65   ?       ?      121.530 3.6418 0.000000       3.641801  
1 1 1 4   8   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   8   3  o 90.934  3.0558 79935.14   5358.77   0.0000     0.0000    79935.14   5358.77   ?       ?      90.934  3.0558 0.000000       3.055830  
1 1 1 4   8   4  o 285.849 7.4167 789524.81  40908.04  0.0000     0.0000    789524.81  40908.04  ?       ?      285.849 7.4167 0.000000       7.416673  
1 1 1 4   8   5  f 40.416  2.3401 15825.30   1818.70   0.0000     0.0000    15825.30   1818.70   ?       ?      40.416  2.3401 0.000000       2.340145  
1 1 1 4   8   6  o 116.783 4.9824 131932.00  11211.13  0.0000     0.0000    131932.00  11211.13  ?       ?      116.783 4.9824 0.000000       4.982398  
1 1 1 4   8   7  o 57.701  3.4859 32266.79   3866.33   0.0000     0.0000    32266.79   3866.33   ?       ?      57.701  3.4859 0.000000       3.485883  
1 1 1 4   8   8  o 142.880 5.7551 197446.70  15847.58  0.0000     0.0000    197446.70  15847.58  ?       ?      142.880 5.7551 0.000000       5.755058  
1 1 1 4   8   9  o 86.184  2.9427 71804.89   4890.60   63282.05   7007.70   79897.38   6828.49   80.829  4.5072 90.880  3.8998 -10.05089      5.960095  
1 1 1 4   8   10 o 151.149 4.2834 220779.80  12490.71  205654.50  17775.70  235532.59  17555.41  145.801 6.3281 156.071 5.8348 -10.27005      8.607508  
1 1 1 4   8   11 o 127.096 3.7664 156116.00  9234.33   145533.50  13179.30  166321.80  12942.56  122.640 5.5792 131.143 5.1201 -8.502502      7.572507  
1 1 1 4   8   12 o 94.316  3.1114 85988.24   5659.45   79608.22   8119.92   92015.58   7892.29   90.679  4.6523 97.528  4.2001 -6.848480      6.267781  
1 1 1 4   8   13 o 35.124  2.2244 11960.38   1501.09   12884.46   2180.00   11127.20   2070.00   36.394  3.1321 33.794  3.2103 2.599869       4.485065  
1 1 1 4   8   14 o 49.049  2.3841 23285.26   2251.51   22493.99   3255.64   24010.62   3117.11   48.136  3.5266 49.759  3.2618 -1.622787      4.803773  
1 1 1 4   8   15 o 54.109  2.4598 28329.17   2563.67   27222.67   3696.49   29354.64   3558.58   52.972  3.6354 55.034  3.3643 -2.061832      4.953293  
1 1 1 4   8   16 o 14.330  2.4176 2037.62    645.296   1491.80    895.760   2626.47    930.397   12.309  3.5643 16.224  3.0821 -3.915395      4.712098  
1 1 1 4   8   17 o 76.185  2.8124 56122.06   4130.84   55458.62   5925.86   56749.19   5761.39   75.676  4.0697 76.562  3.9095 -0.8863220     5.643312  
1 1 1 4   8   18 o 45.689  2.3911 20212.08   2102.43   21284.17   3024.65   19209.84   2924.46   46.828  3.3670 44.471  3.4317 2.357777       4.807659  
1 1 1 4   8   19 o 72.680  2.7723 51080.83   3884.07   49059.49   5563.52   53002.70   5424.90   71.163  4.0651 73.990  3.8094 -2.827225      5.571059  
1 1 1 4   8   20 o 56.365  2.5458 30740.31   2764.08   27359.66   3959.34   33954.33   3860.53   53.088  3.8889 59.202  3.3908 -6.114395      5.159536  
1 1 1 4   8   21 o 21.684  2.3179 4591.94    955.611   6751.04    1370.03   2546.17    1333.58   26.299  2.7375 15.962  4.2507 10.33757       5.055901  
1 1 1 4   9   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   9   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   9   2  o 216.366 5.7634 452361.91  24061.03  0.0000     0.0000    452361.91  24061.03  ?       ?      216.366 5.7634 0.000000       5.763448  
1 1 1 4   9   3  o 164.387 4.5706 261139.59  14495.97  0.0000     0.0000    261139.59  14495.97  ?       ?      164.387 4.5706 0.000000       4.570573  
1 1 1 4   9   4  o 75.556  3.9228 55271.59   5704.37   0.0000     0.0000    55271.59   5704.37   ?       ?      75.556  3.9228 0.000000       3.922843  
1 1 1 4   9   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   9   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   9   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   9   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   9   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   9   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   9   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   9   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   9   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   9   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   9   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   9   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   9   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   9   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   9   19 o 46.900  3.4463 21354.52   3099.70   21354.52   3099.70   0.0000     0.0000    46.900  3.4463 ?       ?      0.000000       3.446334  
1 1 1 4   9   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   9   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   10  0  o 119.318 3.5697 137594.00  8216.24   0.0000     0.0000    137594.00  8216.24   ?       ?      119.318 3.5697 0.000000       3.569654  
1 1 1 4   10  1  o 149.693 4.2341 216545.00  12227.88  0.0000     0.0000    216545.00  12227.88  ?       ?      149.693 4.2341 0.000000       4.234065  
1 1 1 4   10  2  o 221.408 5.8704 473689.19  25078.75  0.0000     0.0000    473689.19  25078.75  ?       ?      221.408 5.8704 0.000000       5.870367  
1 1 1 4   10  3  f 107.855 3.3484 112434.00  6966.02   0.0000     0.0000    112434.00  6966.02   ?       ?      107.855 3.3484 0.000000       3.348432  
1 1 1 4   10  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   10  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   10  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   10  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   10  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   10  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   10  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   10  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   10  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   10  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   10  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   10  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   10  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   10  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   10  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   10  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   10  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   11  0  o 68.080  2.6072 44820.25   3421.58   0.0000     0.0000    44820.25   3421.58   ?       ?      68.080  2.6072 0.000000       2.607247  
1 1 1 4   11  1  o 89.842  4.2929 78118.27   7426.83   0.0000     0.0000    78118.27   7426.83   ?       ?      89.842  4.2929 0.000000       4.292900  
1 1 1 4   11  2  o 98.451  3.1556 93687.48   5991.99   0.0000     0.0000    93687.48   5991.99   ?       ?      98.451  3.1556 0.000000       3.155621  
1 1 1 4   11  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   11  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   11  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   11  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   11  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   11  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   11  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   11  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   11  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   11  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   11  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   11  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   11  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   11  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   11  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   11  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   11  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   12  0  o 76.044  2.7472 55910.20   4027.82   0.0000     0.0000    55910.20   4027.82   ?       ?      76.044  2.7472 0.000000       2.747215  
1 1 1 4   12  1  o 128.255 3.7510 158972.41  9280.75   0.0000     0.0000    158972.41  9280.75   ?       ?      128.255 3.7510 0.000000       3.750983  
1 1 1 4   12  2  o 170.949 4.7168 282398.69  15557.02  0.0000     0.0000    282398.69  15557.02  ?       ?      170.949 4.7168 0.000000       4.716782  
1 1 1 4   12  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   12  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   12  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   12  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   12  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   12  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   12  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   12  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   12  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   12  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   12  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   12  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   12  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   12  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   12  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   12  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   13  0  o 32.822  2.1705 10447.65   1368.05   0.0000     0.0000    10447.65   1368.05   ?       ?      32.822  2.1705 0.000000       2.170483  
1 1 1 4   13  1  o 49.681  2.3473 23886.39   2245.78   0.0000     0.0000    23886.39   2245.78   ?       ?      49.681  2.3473 0.000000       2.347346  
1 1 1 4   13  2  o 97.153  4.4018 91326.90   8237.33   0.0000     0.0000    91326.90   8237.33   ?       ?      97.153  4.4018 0.000000       4.401816  
1 1 1 4   13  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   13  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   13  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   13  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   13  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   13  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   13  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   13  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   13  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   13  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   13  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   13  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   13  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   13  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   13  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   14  0  o 85.796  2.9207 71160.49   4832.25   0.0000     0.0000    71160.49   4832.25   ?       ?      85.796  2.9207 0.000000       2.920689  
1 1 1 4   14  1  o 102.664 3.2501 101876.20  6435.74   0.0000     0.0000    101876.20  6435.74   ?       ?      102.664 3.2501 0.000000       3.250106  
1 1 1 4   14  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   14  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   14  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   14  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   14  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   14  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   14  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   14  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   14  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   14  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   14  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   14  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   14  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   14  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   14  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   15  0  o 92.739  3.0617 83137.88   5476.01   0.0000     0.0000    83137.88   5476.01   ?       ?      92.739  3.0617 0.000000       3.061730  
1 1 1 4   15  1  o 126.529 5.2641 154857.09  12834.92  0.0000     0.0000    154857.09  12834.92  ?       ?      126.529 5.2641 0.000000       5.264087  
1 1 1 4   15  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   15  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   15  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   15  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   15  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   15  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   15  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   15  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   15  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   15  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   15  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   15  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   15  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   15  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   16  0  o 118.515 3.5602 135749.70  8139.24   0.0000     0.0000    135749.70  8139.24   ?       ?      118.515 3.5602 0.000000       3.560187  
1 1 1 4   16  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   16  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   16  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   16  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   16  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   16  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   16  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   16  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   16  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   16  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   16  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   16  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   16  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   17  0  o 48.848  2.3658 23094.79   2225.19   0.0000     0.0000    23094.79   2225.19   ?       ?      48.848  2.3658 0.000000       2.365821  
1 1 1 4   17  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   17  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   17  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   17  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   17  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   17  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   17  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   17  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   17  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   17  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   17  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   17  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   18  0  o 69.589  3.7500 46896.11   5021.08   0.0000     0.0000    46896.11   5021.08   ?       ?      69.589  3.7500 0.000000       3.750041  
1 1 1 4   18  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   18  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   18  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   18  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   18  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   18  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   18  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   18  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   18  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   18  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   18  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   19  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   19  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   19  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   19  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   19  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   19  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   19  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   19  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   19  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   19  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   20  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   20  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   20  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   20  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   20  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   20  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   20  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   20  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   20  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   21  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   21  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   21  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   21  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   21  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   21  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   21  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   22  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   22  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   22  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   22  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   22  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   23  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   23  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 4   23  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -29 7  o 13.952  3.0662 1953.69    803.602   1858.12    1071.14   2076.74    1215.41   13.699  3.8758 14.497  4.1376 -0.7975273     5.669353  
1 1 1 5   -29 8  o 8.2740  2.9813 548.623    608.794   81.793     822.823   1113.30    904.956   7.7808  3.2590 11.030  3.6504 -3.249453      4.893522  
1 1 1 5   -29 9  o 15.138  3.0065 2291.19    847.945   1876.67    1270.30   2624.32    1138.80   13.959  4.2942 16.163  3.7248 -2.204048      5.684607  
1 1 1 5   -29 10 o 17.043  2.7248 2874.92    866.634   2947.89    1253.55   2808.12    1199.45   17.133  3.8792 16.721  3.8008 0.4116516      5.430863  
1 1 1 5   -29 11 o 9.9006  3.1215 931.494    666.762   913.087    958.800   948.732    927.849   10.529  3.7474 10.557  3.6927 -0.2831841E-01 5.261095  
1 1 1 5   -29 12 o 9.8554  3.3766 853.562    774.092   415.728    1104.05   1276.92    1085.65   9.6795  3.8811 11.906  3.9996 -2.226756      5.573144  
1 1 1 5   -29 13 o 9.9751  2.8301 984.622    570.310   559.369    961.055   1215.77    708.554   9.5366  3.6818 11.089  3.1573 -1.552104      4.850162  
1 1 1 5   -29 14 o 25.031  2.3949 6105.18    1143.60   6235.95    1646.88   5983.41    1589.25   25.174  3.4805 24.656  3.4303 0.5178528      4.886812  
1 1 1 5   -29 15 o 46.806  2.4018 21209.91   2163.77   20882.77   3103.21   21519.46   3018.60   46.373  3.4907 47.090  3.3410 -0.7164383     4.831932  
1 1 1 5   -28 2  o 19.680  2.5002 3800.01    928.800   5515.19    1418.20   2511.82    1229.06   23.687  3.1805 15.825  4.0157 7.862259       5.122652  
1 1 1 5   -28 3  o 31.092  2.3977 9390.20    1428.62   7070.82    1996.48   11824.03   2045.15   26.769  3.9831 34.858  3.0693 -8.089655      5.028538  
1 1 1 5   -28 4  f 8.9521  2.9149 744.164    577.972   339.127    782.748   1229.74    857.048   8.2727  3.2842 11.338  3.5339 -3.065310      4.824353  
1 1 1 5   -28 5  o 12.496  3.0854 1567.97    740.075   1660.69    1006.74   1458.96    1091.65   12.996  3.7832 12.465  4.0016 0.5306683      5.506785  
1 1 1 5   -28 6  o 10.818  3.0591 1158.91    667.471   1293.52    877.083   973.672    1028.88   11.591  3.5687 10.889  3.8813 0.7020044      5.272563  
1 1 1 5   -28 7  o 28.669  2.3919 7991.73    1312.22   7426.00    1862.88   8548.90    1848.72   27.498  3.5938 29.572  3.2929 -2.073509      4.874316  
1 1 1 5   -28 8  o 21.933  2.4548 4703.44    1021.98   4265.96    1483.64   5098.44    1409.78   20.686  3.8557 22.741  3.3069 -2.055058      5.079508  
1 1 1 5   -28 9  o 22.666  2.4359 5017.98    1049.54   5249.78    1518.65   4806.04    1452.12   23.053  3.5228 22.034  3.5318 1.018606       4.988396  
1 1 1 5   -28 10 o 29.283  2.4490 8337.97    1372.26   8579.65    1981.45   8115.21    1902.30   29.598  3.5364 28.779  3.4943 0.8188114      4.971527  
1 1 1 5   -28 11 o 30.673  2.2795 9135.11    1340.63   10786.55   1982.20   7742.81    1820.05   33.277  3.1209 28.110  3.4232 5.167038       4.632312  
1 1 1 5   -28 12 o 11.002  3.0660 1202.07    675.653   2003.69    978.295   470.988    934.260   14.133  3.5806 9.2093  3.6089 4.924035       5.083818  
1 1 1 5   -28 13 o 11.284  3.1898 1260.90    725.846   714.108    1119.15   1657.90    953.613   10.447  3.9883 12.938  3.6558 -2.491139      5.410311  
1 1 1 5   -28 14 o 46.619  2.3991 21041.22   2152.67   20971.60   3084.19   21107.34   3005.98   46.475  3.4612 46.633  3.3604 -0.1583710     4.824100  
1 1 1 5   -28 15 o 20.075  2.6119 3957.09    988.604   4371.63    1426.70   3574.20    1371.15   20.974  3.6550 18.893  3.8877 2.081276       5.336065  
1 1 1 5   -28 16 o 22.235  2.5326 4835.97    1068.16   5890.83    1538.26   3853.68    1484.40   24.473  3.3419 19.616  4.0526 4.857164       5.252752  
1 1 1 5   -28 17 o 20.309  2.6549 4050.61    1016.36   4161.68    1483.31   3952.31    1395.43   20.419  3.9037 19.904  3.7683 0.5157337      5.425756  
1 1 1 5   -28 18 o 22.603  2.4383 4990.43    1047.50   5325.06    1454.57   4629.93    1509.75   23.247  3.3354 21.585  3.7582 1.661657       5.024813  
1 1 1 5   -28 19 f 14.407  3.2013 2083.58    867.550   3028.14    1308.12   1341.91    1159.15   17.363  3.9857 12.241  4.1328 5.121464       5.741604  
1 1 1 5   -27 0  o 16.199  2.4120 2589.52    731.588   3035.53    1070.43   2198.57    1002.18   17.444  3.2983 14.794  3.5527 2.650023       4.847735  
1 1 1 5   -27 1  o 5.1077  2.1721 -3.9180    374.606   262.687    732.347   -98.3937   435.956   7.8467  3.1559 5.2293  2.2837 2.617305       3.895480  
1 1 1 5   -27 2  o 29.312  2.3551 8350.24    1321.97   9000.53    1883.23   7718.51    1856.15   30.356  3.2636 28.055  3.5019 2.300390       4.786931  
1 1 1 5   -27 3  o 17.965  2.5299 3177.99    853.457   2392.40    1159.94   4105.29    1260.22   15.442  3.8917 20.357  3.3200 -4.914940      5.115400  
1 1 1 5   -27 4  o 11.630  2.9659 1356.18    668.118   1720.12    895.328   898.863    1003.64   13.117  3.4783 10.608  3.8271 2.509137       5.171533  
1 1 1 5   -27 5  o 14.626  2.8886 2138.38    786.950   2144.30    1110.56   2132.41    1115.28   14.643  3.8696 14.607  3.8861 0.3586102E-01  5.484125  
1 1 1 5   -27 6  o 8.1000  2.8259 560.891    543.200   216.140    775.521   892.925    761.082   7.9082  3.2232 9.9609  3.3488 -2.052698      4.647931  
1 1 1 5   -27 7  o 59.198  2.5523 33901.32   2910.97   30290.16   4188.00   37276.73   4048.98   55.872  3.9060 62.040  3.3924 -6.168110      5.173457  
1 1 1 5   -27 8  o 17.674  2.4402 3073.62    810.715   3758.91    1255.01   2582.87    1062.05   19.438  3.4707 16.043  3.5245 3.395071       4.946469  
1 1 1 5   -27 9  o 31.106  2.3256 9395.22    1386.91   8730.19    2019.23   9989.15    1908.24   29.856  3.5730 32.011  3.1266 -2.155649      4.747794  
1 1 1 5   -27 10 o 59.305  2.5529 34023.99   2916.99   29127.14   4165.92   38734.10   4085.72   54.779  3.9648 63.246  3.3571 -8.467361      5.195118  
1 1 1 5   -27 11 o 19.931  2.6552 3903.65    996.616   2703.86    1380.22   5210.65    1440.57   16.435  4.2999 22.990  3.3425 -6.554859      5.446225  
1 1 1 5   -27 12 o 13.866  3.2336 1931.67    849.921   3052.63    1210.81   842.885    1193.31   17.450  3.7075 10.988  4.1359 6.461668       5.554375  
1 1 1 5   -27 13 o 13.640  3.2981 1868.95    859.131   1821.74    1215.71   1916.04    1214.28   13.732  4.1966 14.011  4.1752 -0.2794294     5.919788  
1 1 1 5   -27 14 o 36.903  2.4076 13206.08   1706.47   14143.11   2431.94   12297.24   2395.10   38.126  3.3366 35.511  3.5396 2.614998       4.864316  
1 1 1 5   -27 15 o 13.690  3.1362 1882.50    811.311   1815.74    1153.99   1947.75    1140.86   13.643  4.0714 14.040  4.0092 -0.3965569     5.713996  
1 1 1 5   -27 16 o 11.557  3.3091 1318.85    776.170   2100.68    1127.40   614.368    1070.18   14.512  3.9277 10.042  3.8830 4.469925       5.523059  
1 1 1 5   -27 17 o 4.0765  1.9971 -1055.2469 531.034   -686.7884  838.978   -1301.5300 685.921   6.3518  2.9316 4.7006  2.2958 1.651170       3.723540  
1 1 1 5   -27 18 o 8.6390  3.2252 538.027    722.535   474.915    1089.80   587.529    965.156   9.7679  3.8760 9.6255  3.6965 0.1423235      5.356092  
1 1 1 5   -27 19 o 47.588  2.4172 21923.34   2214.21   23869.89   3197.97   20130.89   3068.76   49.606  3.3580 45.524  3.5178 4.081978       4.863245  
1 1 1 5   -27 20 o 8.4126  3.2041 468.543    721.202   678.340    1088.23   304.229    963.069   10.261  3.9290 8.8982  3.6047 1.362740       5.332053  
1 1 1 5   -27 21 o 16.651  3.0734 2762.78    951.909   3770.29    1400.90   1898.58    1297.45   19.417  3.8718 14.055  4.3427 5.361609       5.818066  
1 1 1 5   -26 0  o 14.762  2.5494 2164.50    700.522   3007.68    1082.29   1556.56    918.997   17.355  3.3505 12.558  3.6022 4.797272       4.919543  
1 1 1 5   -26 1  o 26.551  2.2641 6856.49    1149.85   7407.49    1676.74   6367.34    1579.84   27.510  3.2167 25.468  3.2888 2.041868       4.600404  
1 1 1 5   -26 2  o 16.948  3.6586 2881.05    1162.32   0.0000     0.0000    2881.05    1162.32   ?       ?      16.948  3.6586 0.000000       3.658616  
1 1 1 5   -26 3  o 5.9405  2.5552 -52.3960   529.255   -52.3960   529.255   0.0000     0.0000    5.9405  2.5552 ?       ?      0.000000       2.555225  
1 1 1 5   -26 4  o 42.342  2.3433 17364.85   1908.70   16026.92   2779.55   18558.70   2625.63   40.583  3.5833 43.728  3.1298 -3.145985      4.757741  
1 1 1 5   -26 5  o 48.402  2.4161 22678.32   2251.30   22386.19   3263.32   22943.62   3109.84   48.019  3.5440 48.631  3.3314 -0.6124229     4.863944  
1 1 1 5   -26 6  o 46.498  2.3750 20931.81   2125.62   20535.06   3086.29   21289.84   2931.82   45.982  3.5018 46.842  3.2613 -0.8596115     4.785276  
1 1 1 5   -26 7  o 12.825  3.0629 1652.39    748.131   1101.85    1060.07   2198.67    1055.97   11.337  3.9482 14.801  3.7036 -3.464434      5.413439  
1 1 1 5   -26 8  o 18.209  2.7779 3275.18    945.984   4966.14    1389.76   1815.33    1291.30   22.438  3.3062 13.810  4.3427 8.627790       5.457966  
1 1 1 5   -26 9  o 15.056  3.0520 2268.46    856.987   2342.61    1118.75   2163.17    1333.17   15.277  3.8061 14.852  4.3619 0.4247112      5.789054  
1 1 1 5   -26 10 o 38.464  2.3586 14339.68   1743.63   12886.41   2474.73   15772.32   2457.09   36.356  3.5707 40.290  3.1837 -3.933437      4.783912  
1 1 1 5   -26 11 o 63.931  2.5983 39531.23   3201.33   42007.70   4564.82   37134.41   4490.83   65.859  3.6028 61.899  3.7747 3.960270       5.218080  
1 1 1 5   -26 12 o 14.117  3.2345 2001.75    862.848   1673.18    1223.45   2326.91    1217.07   13.307  4.2325 15.258  4.0596 -1.951757      5.864653  
1 1 1 5   -26 13 o 66.340  2.6404 42563.16   3376.06   46172.21   4807.08   39050.40   4742.53   69.055  3.6172 63.475  3.8875 5.580467       5.310056  
1 1 1 5   -26 14 o 25.760  2.5442 6470.04    1249.19   7934.35    1773.91   5029.52    1759.44   28.476  3.2858 22.458  4.2114 6.018490       5.341592  
1 1 1 5   -26 15 o 21.770  2.6150 4642.45    1077.44   3925.95    1469.52   5475.41    1584.44   19.811  3.9793 23.543  3.5990 -3.732014      5.365427  
1 1 1 5   -26 16 o 61.327  2.4114 36373.04   2850.37   46496.05   4439.84   29275.32   3717.68   69.312  3.3266 54.949  3.5219 14.36290       4.844566  
1 1 1 5   -26 17 o 58.399  2.5406 32993.42   2858.41   32285.78   4073.61   33679.79   4011.89   57.707  3.6744 58.953  3.5401 -1.245808      5.102325  
1 1 1 5   -26 18 o 27.622  2.4877 7427.35    1312.88   7285.53    1898.35   7557.36    1817.66   27.218  3.7079 27.761  3.4657 -0.5429802     5.075379  
1 1 1 5   -26 19 o 49.748  2.4562 23955.29   2352.45   24722.58   3356.33   23214.37   3298.16   50.481  3.4638 48.906  3.5155 1.575211       4.935235  
1 1 1 5   -26 20 o 10.110  3.4605 899.465    812.986   1001.54    1319.19   836.957    1032.33   11.719  4.3612 10.513  3.8679 1.206341       5.829303  
1 1 1 5   -26 21 o 28.181  2.4842 7727.88    1338.15   8149.54    1928.90   7336.65    1857.96   28.835  3.5379 27.328  3.6086 1.507570       5.053561  
1 1 1 5   -26 22 o 11.323  4.1210 1001.57    1167.08   1001.57    1167.08   0.0000     0.0000    11.323  4.1210 ?       ?      0.000000       4.121038  
1 1 1 5   -26 23 o 11.021  3.9301 996.274    1055.01   0.0000     0.0000    996.274    1055.01   ?       ?      11.021  3.9301 0.000000       3.930055  
1 1 1 5   -25 0  o 23.288  2.3103 5288.23    1025.32   6998.58    1536.44   3914.99    1376.73   26.751  3.0271 19.811  3.7353 6.939785       4.807923  
1 1 1 5   -25 1  o 9.1538  2.5667 831.158    471.963   812.578    701.860   846.495    637.662   9.5255  3.2159 9.5042  3.0590 0.2127838E-01  4.438434  
1 1 1 5   -25 2  f 57.772  3.4758 32344.36   3860.02   0.0000     0.0000    32344.36   3860.02   ?       ?      57.772  3.4758 0.000000       3.475830  
1 1 1 5   -25 3  o 31.805  2.2687 9817.17    1384.34   10356.89   1991.59   9312.63    1925.58   32.593  3.2055 30.882  3.2788 1.711231       4.585350  
1 1 1 5   -25 4  o 60.273  2.5500 35141.80   2961.51   34849.44   4288.34   35408.37   4094.76   59.960  3.7217 60.453  3.5226 -0.4926834     5.124463  
1 1 1 5   -25 5  f 43.372  2.3637 18217.86   1972.37   18532.64   2857.82   17931.54   2725.59   43.676  3.4153 42.966  3.3103 0.7103424      4.756265  
1 1 1 5   -25 6  o 27.216  2.3707 7206.69    1233.61   6127.44    1777.81   8208.87    1713.16   24.904  3.8181 28.991  3.1084 -4.087259      4.923422  
1 1 1 5   -25 7  o 44.635  2.4031 19293.73   2063.85   19304.71   2941.25   19283.07   2896.71   44.580  3.4430 44.559  3.3917 0.2120972E-01  4.832996  
1 1 1 5   -25 8  o 43.895  2.3812 18660.05   2010.98   16331.40   2873.22   20896.17   2815.56   40.961  3.6710 46.412  3.1601 -5.450481      4.843860  
1 1 1 5   -25 9  o 34.734  2.3342 11701.85   1556.62   12444.23   2209.61   10970.41   2193.28   35.753  3.2351 33.531  3.4356 2.222290       4.719025  
1 1 1 5   -25 10 f 40.763  2.3719 16099.19   1859.18   14949.24   2648.44   17216.45   2610.53   39.187  3.5376 42.101  3.2355 -2.913605      4.794102  
1 1 1 5   -25 11 o 56.856  2.5112 31275.56   2750.55   33861.72   3927.14   28785.28   3853.64   59.117  3.4548 54.475  3.6848 4.642662       5.051093  
1 1 1 5   -25 12 o 26.228  2.4947 6702.64    1248.44   7860.06    1775.31   5570.33    1755.95   28.339  3.3059 23.697  3.9779 4.642117       5.172291  
1 1 1 5   -25 13 o 40.444  2.0720 15836.42   1612.96   15253.64   2036.61   16817.04   2641.86   39.655  2.6750 41.601  3.3158 -1.945332      4.260296  
1 1 1 5   -25 14 o 24.871  2.4855 6032.69    1177.86   3363.91    1565.98   9509.41    1787.37   18.301  4.4699 31.238  2.9996 -12.93677      5.383055  
1 1 1 5   -25 15 f 80.108  2.8073 62042.43   4336.39   41927.34   5909.94   85502.58   6382.45   65.728  4.6867 94.034  3.5208 -28.30658      5.861816  
1 1 1 5   -25 16 o 47.652  2.4231 21982.97   2222.56   16395.13   3087.57   27992.24   3201.89   41.016  3.9466 53.753  3.0976 -12.73624      5.016994  
1 1 1 5   -25 17 o 102.443 3.2500 101438.20  6421.72   110408.80  9113.70   92592.53   9050.01   106.839 4.4267 97.806  4.8060 9.033157       6.534017  
1 1 1 5   -25 18 f 31.423  2.1669 9579.84    1306.93   9370.00    1701.52   9881.76    2040.99   31.018  2.8731 31.812  3.3735 -0.7937870     4.431211  
1 1 1 5   -25 19 o 40.209  2.4037 15667.37   1857.98   14306.59   2656.60   16970.30   2599.51   38.320  3.6332 41.796  3.2459 -3.476486      4.871979  
1 1 1 5   -25 20 o 14.740  4.4123 2117.13    1353.73   2117.13    1353.73   0.0000     0.0000    14.740  4.4123 ?       ?      0.000000       4.412279  
1 1 1 5   -25 21 o 6.5664  2.9764 -485.7812  814.778   0.0000     0.0000    -485.7812  814.778   ?       ?      6.5664  2.9764 0.000000       2.976403  
1 1 1 5   -25 22 o 9.2846  3.3411 692.920    764.327   890.412    1049.55   469.914    1115.29   10.709  3.9065 9.8438  3.9162 0.8652420      5.531480  
1 1 1 5   -25 23 o 17.859  2.8780 3157.92    958.857   3291.76    1380.16   3033.05    1333.12   18.107  4.0487 17.375  4.0483 0.7313099      5.725393  
1 1 1 5   -25 24 o 23.798  2.2766 5518.56    1033.53   5075.73    1647.08   5806.17    1327.38   22.603  3.9149 24.352  2.8780 -1.748518      4.858994  
1 1 1 5   -24 0  o 41.622  3.3874 16838.92   2699.30   16838.92   2699.30   0.0000     0.0000    41.622  3.3874 ?       ?      0.000000       3.387400  
1 1 1 5   -24 1  o 31.488  2.2294 9622.17    1346.95   7094.23    1967.69   11851.26   1847.73   26.823  3.9138 34.924  2.7620 -8.100908      4.790235  
1 1 1 5   -24 2  o 44.516  3.2550 19237.47   2779.00   0.0000     0.0000    19237.47   2779.00   ?       ?      44.516  3.2550 0.000000       3.255034  
1 1 1 5   -24 3  o 28.061  3.3438 7711.04    1776.43   7711.04    1776.43   0.0000     0.0000    28.061  3.3438 ?       ?      0.000000       3.343804  
1 1 1 5   -24 4  o 25.921  2.3992 6543.29    1187.38   6222.75    1680.39   6862.94    1678.04   25.136  3.5612 26.447  3.3612 -1.311014      4.896969  
1 1 1 5   -24 5  o 103.786 3.2808 104114.60  6567.50   106478.60  9397.07   101857.40  9182.35   104.907 4.6498 102.601 4.6462 2.306190       6.573318  
1 1 1 5   -24 6  o 80.884  2.8699 63251.91   4475.79   60077.74   6401.23   66288.11   6260.57   78.765  4.2237 82.762  3.9282 -3.996651      5.768055  
1 1 1 5   -24 7  o 56.520  2.4938 30906.33   2715.28   30587.35   3897.23   31207.24   3785.19   56.166  3.6121 56.744  3.4708 -0.5774345     5.009332  
1 1 1 5   -24 8  o 40.560  2.3460 15938.49   1829.76   15524.91   2612.24   16336.87   2563.79   39.951  3.4186 41.003  3.2647 -1.051430      4.727002  
1 1 1 5   -24 9  o 52.547  2.4581 26720.02   2487.57   23143.02   3555.48   30149.88   3481.59   48.809  3.8020 55.784  3.2458 -6.975300      4.999007  
1 1 1 5   -24 10 o 42.833  2.3824 17770.43   1962.94   16928.37   2810.50   18572.40   2742.77   41.722  3.5209 43.734  3.2711 -2.012199      4.805926  
1 1 1 5   -24 11 o 47.182  2.4124 21552.01   2190.85   22166.30   3131.56   20963.13   3066.13   47.790  3.4156 46.467  3.4412 1.323811       4.848526  
1 1 1 5   -24 12 o 26.932  2.4722 7062.88    1271.48   6403.71    1811.19   7703.39    1785.37   25.474  3.7975 28.044  3.3636 -2.570517      5.072944  
1 1 1 5   -24 13 o 36.028  2.3626 12587.89   1634.79   7371.96    2255.32   18362.60   2373.06   27.281  4.4328 43.516  2.8393 -16.23460      5.264133  
1 1 1 5   -24 14 o 68.558  2.6789 45454.32   3540.03   27164.06   4990.33   63981.58   5022.56   52.808  4.9510 81.338  3.2037 -28.52986      5.897171  
1 1 1 5   -24 15 o 21.127  1.9376 4346.16    781.767   3726.50    890.897   6420.88    1630.15   19.496  2.4180 25.564  3.3850 -6.068527      4.159965  
1 1 1 5   -24 16 o 57.621  2.5265 32120.92   2804.57   20137.71   3925.71   44612.43   4008.11   45.442  4.5338 67.903  3.0644 -22.46091      5.472290  
1 1 1 5   -24 17 o 83.724  2.9150 67767.91   4706.10   66362.98   6671.15   69159.66   6639.82   82.796  4.1858 84.532  4.0793 -1.736176      5.844781  
1 1 1 5   -24 18 o 30.371  2.8640 8986.12    1660.02   8986.12    1660.02   0.0000     0.0000    30.371  2.8640 ?       ?      0.000000       2.864040  
1 1 1 5   -24 19 o 33.903  3.3470 11207.14   2162.85   0.0000     0.0000    11207.14   2162.85   ?       ?      33.903  3.3470 0.000000       3.346965  
1 1 1 5   -24 20 o 18.114  2.8324 3244.55    958.404   3540.49    1392.56   2978.22    1321.04   18.795  3.9617 17.217  4.0425 1.577497       5.660112  
1 1 1 5   -24 21 o 11.170  3.4753 1194.77    829.285   1690.97    1309.39   862.424    1071.60   13.488  4.3870 10.694  3.9396 2.794549       5.896308  
1 1 1 5   -24 22 o 23.339  2.1891 5305.81    975.147   6147.99    1469.98   4643.92    1303.18   25.041  3.1062 21.697  3.2066 3.344479       4.464421  
1 1 1 5   -24 23 o 22.020  2.6577 4750.10    1107.34   4937.80    1607.62   4580.66    1527.48   22.292  3.8748 21.458  3.8264 0.8343697      5.445648  
1 1 1 5   -24 24 f 34.904  2.4131 11820.20   1616.62   12792.95   2312.50   10890.40   2260.87   36.245  3.3413 33.394  3.5606 2.851059       4.882837  
1 1 1 5   -24 25 o 30.468  2.4515 9021.75    1430.29   10376.72   2053.61   7745.33    1993.20   32.614  3.3061 28.070  3.7723 4.544296       5.015981  
1 1 1 5   -23 0  o 56.289  2.4530 30652.34   2660.14   31887.61   3859.83   29534.83   3671.26   57.359  3.5011 55.197  3.4615 2.162319       4.923398  
1 1 1 5   -23 1  o 37.903  2.2561 13921.45   1643.98   11964.87   2397.09   15659.02   2258.94   35.017  3.5957 40.163  2.9326 -5.146339      4.639962  
1 1 1 5   -23 2  o 29.571  2.2744 8493.71    1288.87   7185.06    1868.32   9682.01    1780.34   27.030  3.6741 31.527  2.9587 -4.496229      4.717266  
1 1 1 5   -23 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -23 4  f 16.063  2.7145 2560.41    812.115   3379.86    1104.60   1596.36    1198.10   18.441  3.2186 13.045  4.1926 5.396625       5.285510  
1 1 1 5   -23 5  o 32.997  2.3579 10567.33   1492.65   9704.87    2121.47   11412.84   2100.53   31.503  3.5487 34.229  3.2153 -2.725206      4.788658  
1 1 1 5   -23 6  o 58.613  2.5139 33234.23   2838.98   32611.78   4088.25   33813.95   3945.40   57.999  3.6688 59.074  3.4736 -1.075329      5.052310  
1 1 1 5   -23 7  o 29.394  2.4014 8398.43    1351.28   7097.15    1881.89   9783.46    1941.50   26.854  3.7292 31.667  3.2193 -4.813229      4.926568  
1 1 1 5   -23 8  o 45.571  2.3753 20107.30   2083.26   18369.91   2976.94   21774.69   2916.34   43.470  3.5777 47.379  3.2062 -3.908989      4.804166  
1 1 1 5   -23 9  o 95.745  3.1128 88611.46   5748.07   90518.77   8201.39   86770.03   8058.50   96.721  4.4023 94.692  4.4189 2.028984       6.237506  
1 1 1 5   -23 10 o 66.185  2.6262 42364.21   3350.09   39871.61   4790.65   44749.66   4686.56   64.141  3.8857 67.982  3.5823 -3.840706      5.285060  
1 1 1 5   -23 11 o 11.458  3.3445 1289.89    785.875   1184.16    1118.23   1393.07    1104.69   11.705  4.0563 12.288  4.0316 -0.5830097     5.719029  
1 1 1 5   -23 12 o 25.672  2.3795 6418.52    1166.27   5213.40    1573.95   7885.85    1736.76   22.949  3.6753 28.395  3.2241 -5.445776      4.889076  
1 1 1 5   -23 13 o 56.363  2.5152 30736.80   2730.86   16422.63   3843.92   45323.75   3880.37   40.941  4.9629 68.448  2.9424 -27.50746      5.769579  
1 1 1 5   -23 14 f 97.804  3.2024 92465.48   6040.59   67535.65   8497.18   117936.50  8588.92   83.463  5.2991 110.442 4.0337 -26.97931      6.659657  
1 1 1 5   -23 15 o 16.613  2.1320 2708.77    668.248   2323.88    760.452   4013.54    1400.12   15.291  2.6724 20.063  3.7515 -4.771977      4.605981  
1 1 1 5   -23 16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -23 17 o 47.009  3.4427 21452.66   3103.73   0.0000     0.0000    21452.66   3103.73   ?       ?      47.009  3.4427 0.000000       3.442681  
1 1 1 5   -23 18 o 57.552  2.5098 32043.65   2782.76   34130.13   3962.52   30013.29   3908.87   59.351  3.4723 55.631  3.6586 3.719505       5.044044  
1 1 1 5   -23 19 o 44.393  2.3989 19085.43   2048.99   20549.20   2934.93   17693.64   2861.86   46.011  3.3254 42.663  3.5044 3.348770       4.831043  
1 1 1 5   -23 20 o 11.501  3.3388 1301.64    785.119   1635.98    1197.82   1049.80    1039.57   13.160  4.1881 11.137  3.9077 2.023680       5.728032  
1 1 1 5   -23 21 o 35.652  2.3924 12328.83   1637.69   13423.10   2350.72   11296.83   2282.86   37.137  3.3124 34.022  3.5255 3.114964       4.837491  
1 1 1 5   -23 22 o 20.407  2.5098 4082.01    968.315   3142.39    1519.06   4725.14    1256.74   17.696  4.4500 21.910  3.0528 -4.214106      5.396501  
1 1 1 5   -23 23 f 22.521  2.6285 4964.03    1121.72   3969.91    1625.65   5867.54    1549.78   19.890  4.3533 24.419  3.3766 -4.529324      5.509291  
1 1 1 5   -23 24 o 21.354  2.7008 4473.48    1088.92   5012.06    1581.71   3988.24    1501.36   22.477  3.7777 19.965  4.0329 2.512295       5.525903  
1 1 1 5   -23 25 o 26.629  2.2009 6893.96    1121.74   7541.58    1849.07   6516.82    1411.06   27.723  3.5340 25.819  2.8789 1.903994       4.558154  
1 1 1 5   -23 26 o 19.616  3.9098 3847.75    1429.11   0.0000     0.0000    3847.75    1429.11   ?       ?      19.616  3.9098 0.000000       3.909830  
1 1 1 5   -22 0  o 24.966  2.1859 6064.78    1043.32   6662.81    1523.46   5536.58    1431.75   26.087  3.0836 23.730  3.2061 2.356163       4.448298  
1 1 1 5   -22 1  o 8.3477  2.4321 684.994    415.927   441.716    650.921   852.865    540.711   8.0547  3.0495 9.3484  2.7862 -1.293656      4.130706  
1 1 1 5   -22 2  o 76.404  2.7537 56441.63   4056.52   63534.18   5875.55   49981.67   5607.41   81.028  3.7651 71.831  4.0587 9.196838       5.536148  
1 1 1 5   -22 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -22 4  o 50.187  2.4192 24377.48   2337.80   25369.77   3389.42   23477.03   3228.74   51.141  3.4520 49.190  3.4201 1.951508       4.859411  
1 1 1 5   -22 5  f 73.967  2.7177 52900.54   3875.49   57475.59   5580.53   48638.59   5386.19   77.059  3.7613 70.863  3.9515 6.196815       5.455387  
1 1 1 5   -22 6  o 13.321  2.7819 1777.94    692.532   2205.93    1012.55   1401.76    949.283   14.819  3.5788 12.065  3.7123 2.753976       5.156478  
1 1 1 5   -22 7  o 109.497 3.3700 115881.60  7117.76   119557.00  10161.34  112340.90  9973.35   111.171 4.7438 107.755 4.8047 3.416214       6.751969  
1 1 1 5   -22 8  o 92.646  3.0506 82969.70   5450.65   86609.98   7805.13   79504.51   7615.13   94.611  4.2829 90.634  4.3635 3.976112       6.114179  
1 1 1 5   -22 9  o 60.843  2.5301 35806.79   2966.36   39901.91   4271.38   31991.78   4122.71   64.190  3.4584 57.438  3.7369 6.751652       5.091692  
1 1 1 5   -22 10 o 14.862  2.9431 2208.21    814.841   2098.26    1238.54   2292.11    1081.98   14.580  4.1817 15.109  3.7307 -0.5290699     5.604034  
1 1 1 5   -22 11 o 26.889  2.3481 7034.71    1207.11   4119.48    1727.27   9817.72    1687.64   20.256  4.5293 31.765  2.7790 -11.50932      5.313907  
1 1 1 5   -22 12 f 53.502  2.4376 27697.65   2512.04   20702.66   3564.24   34601.68   3540.99   46.127  4.0420 59.783  3.0774 -13.65582      5.080142  
1 1 1 5   -22 13 o 51.187  2.4277 25357.29   2393.01   17776.87   3372.54   33043.73   3396.04   42.707  4.1410 58.420  3.0203 -15.71379      5.125494  
1 1 1 5   -22 14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -22 15 o 45.269  2.6598 19855.87   2315.04   0.0000     0.0000    19855.87   2315.04   ?       ?      45.269  2.6598 0.000000       2.659812  
1 1 1 5   -22 16 o 31.392  2.2344 9564.09    1345.74   7257.50    1910.25   11836.80   1896.17   27.160  3.7412 34.897  2.8381 -7.736866      4.695887  
1 1 1 5   -22 17 o 48.603  1.7663 22840.50   1655.14   23068.34   2344.82   22614.26   2336.63   48.814  2.4956 48.329  2.5122 0.4849396      3.541078  
1 1 1 5   -22 18 f 10.520  2.8048 1105.80    580.190   1166.08    823.131   1046.28    817.919   11.058  3.4658 10.626  3.4680 0.4323454      4.902944  
1 1 1 5   -22 19 o 39.853  2.3728 15390.79   1817.95   16447.18   2612.13   14398.44   2531.71   41.138  3.3160 38.461  3.4449 2.676453       4.781585  
1 1 1 5   -22 20 o 51.408  2.1791 25564.97   2158.49   25953.87   2798.85   24994.20   3390.71   51.768  2.8101 50.758  3.4801 1.010483       4.473015  
1 1 1 5   -22 21 o 23.850  2.5578 5555.59    1159.72   6289.33    1696.07   4911.31    1589.31   25.271  3.5750 22.236  3.8398 3.035179       5.246405  
1 1 1 5   -22 22 o 23.448  2.5950 5373.98    1155.45   6602.34    1681.89   4276.06    1590.08   25.921  3.4450 20.678  4.1265 5.243259       5.375470  
1 1 1 5   -22 23 o 30.814  2.0959 9210.60    1239.77   10505.65   2088.49   8505.93    1540.58   32.815  3.3422 29.554  2.7301 3.260891       4.315490  
1 1 1 5   -22 24 o 45.345  2.4247 19911.27   2115.60   21660.96   3011.10   18205.48   2973.08   47.246  3.3213 43.272  3.5899 3.973904       4.890651  
1 1 1 5   -22 25 o 44.494  2.4225 19173.23   2073.77   22172.32   2952.94   16254.77   2912.97   47.811  3.2169 40.859  3.7328 6.951862       4.927721  
1 1 1 5   -22 26 o 18.891  2.7753 3519.52    982.306   3107.36    1384.50   3937.31    1393.93   17.587  4.1447 19.865  3.7715 -2.277842      5.603811  
1 1 1 5   -22 27 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -21 0  o 39.582  2.2573 15177.71   1718.34   13919.64   2511.20   16285.44   2356.38   37.808  3.4782 40.958  2.9999 -3.149914      4.593172  
1 1 1 5   -21 1  o 100.414 3.1749 97459.65   6149.11   107049.60  8836.03   88453.78   8562.71   105.201 4.3586 95.597  4.6520 9.604004       6.374870  
1 1 1 5   -21 2  o 30.454  2.2004 9001.97    1285.35   8384.43    1901.81   9521.24    1743.95   29.267  3.4298 31.265  2.9222 -1.998123      4.505853  
1 1 1 5   -21 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -21 4  o 87.013  4.2521 73283.89   7123.73   73283.89   7123.73   0.0000     0.0000    87.013  4.2521 ?       ?      0.000000       4.252146  
1 1 1 5   -21 5  o 88.811  2.9776 76247.41   5099.80   79105.02   7319.09   73550.84   7109.87   90.414  4.2032 87.173  4.2360 3.240540       5.967463  
1 1 1 5   -21 6  o 131.669 3.8141 167545.09  9688.33   182584.00  13804.75  152948.30  13600.27  137.410 5.2116 125.730 5.6153 11.68008       7.661082  
1 1 1 5   -21 7  o 36.547  2.3025 12948.95   1616.83   15800.61   2349.83   10385.07   2228.11   40.337  3.0388 32.597  3.5993 7.740730       4.710558  
1 1 1 5   -21 8  o 37.111  2.3247 13351.09   1657.71   13664.34   2416.12   13072.48   2278.63   37.466  3.3754 36.650  3.2531 0.8160629      4.687873  
1 1 1 5   -21 9  o 43.726  2.3251 18513.85   1956.35   20403.14   2797.90   16706.53   2736.52   45.857  3.1790 41.452  3.4496 4.405296       4.691070  
1 1 1 5   -21 10 o 54.393  2.4419 28625.76   2558.54   30531.91   3664.24   26812.28   3574.07   56.129  3.3963 52.576  3.5407 3.552895       4.906275  
1 1 1 5   -21 11 o 36.844  1.9827 13145.76   1405.57   9366.48    1693.38   21517.07   2520.26   31.013  2.8595 47.123  2.7817 -16.10992      3.989321  
1 1 1 5   -21 12 o 90.278  4.2734 78874.48   7429.41   78874.48   7429.41   0.0000     0.0000    90.278  4.2734 ?       ?      0.000000       4.273435  
1 1 1 5   -21 13 o 126.066 5.2382 153725.30  12725.12  0.0000     0.0000    153725.30  12725.12  ?       ?      126.066 5.2382 0.000000       5.238189  
1 1 1 5   -21 14 o 71.263  2.5015 49097.24   3437.36   47825.05   4612.14   50686.80   5155.43   70.294  3.4076 72.357  3.7017 -2.062920      5.031343  
1 1 1 5   -21 15 o 49.993  2.3660 24187.42   2277.80   20812.87   3243.28   27472.01   3199.75   46.282  3.6583 53.247  3.1254 -6.965260      4.811599  
1 1 1 5   -21 16 o 15.720  2.5029 2445.49    734.373   2812.82    1049.01   2092.45    1028.41   16.770  3.3563 14.445  3.6775 2.325196       4.978861  
1 1 1 5   -21 17 o 9.7798  2.7961 944.801    554.567   1486.21    792.171   424.447    776.614   12.203  3.2879 8.4918  3.3011 3.711156       4.659154  
1 1 1 5   -21 18 o 42.320  2.2929 17344.64   1867.00   17430.76   2650.62   17259.84   2630.17   42.362  3.2652 42.153  3.2562 0.2087402      4.611286  
1 1 1 5   -21 19 o 36.445  2.3496 12879.13   1644.94   17294.85   2412.89   9044.90    2248.41   42.216  2.9787 30.353  3.9277 11.86322       4.929421  
1 1 1 5   -21 20 o 35.498  2.3763 12222.18   1619.66   13985.99   2334.85   10586.16   2248.68   37.922  3.2185 32.915  3.5960 5.006794       4.826000  
1 1 1 5   -21 21 o 30.622  2.4157 9110.68    1417.03   10599.87   2050.67   7749.78    1960.36   32.971  3.2633 28.087  3.7043 4.883871       4.936701  
1 1 1 5   -21 22 o 36.441  2.3829 12877.70   1667.80   13326.55   2393.14   12453.85   2325.55   36.995  3.3871 35.751  3.4095 1.244476       4.806002  
1 1 1 5   -21 23 o 41.557  2.3946 16731.27   1913.67   16532.61   2727.95   16923.75   2685.22   41.233  3.4576 41.730  3.3604 -0.4962463     4.821519  
1 1 1 5   -21 24 o 44.736  2.1250 19368.16   1830.59   22908.61   3023.01   17318.18   2300.30   48.600  3.2394 42.255  2.8353 6.345303       4.304932  
1 1 1 5   -21 25 o 61.032  2.5736 36032.21   3026.56   37858.61   4288.30   34219.53   4272.16   62.514  3.5668 59.412  3.7424 3.101494       5.169922  
1 1 1 5   -21 26 o 39.540  2.4038 15152.10   1826.85   15085.63   2601.69   15216.75   2565.80   39.374  3.4565 39.552  3.3918 -0.1776657     4.842696  
1 1 1 5   -21 27 o 44.560  2.1357 19217.16   1832.51   18804.43   2344.43   19865.35   2938.02   44.043  2.7704 45.231  3.3881 -1.188110      4.376571  
1 1 1 5   -20 0  o 77.796  2.7811 58515.23   4171.66   57099.22   6022.93   59820.93   5783.58   76.790  4.0760 78.617  3.8208 -1.826691      5.586788  
1 1 1 5   -20 1  o 60.858  2.5151 35824.08   2949.59   35712.11   4278.99   35925.44   4071.44   60.704  3.6671 60.897  3.4764 -0.1928864     5.053045  
1 1 1 5   -20 2  o 177.140 4.7791 303214.50  16334.00  345116.59  23272.28  262532.19  22931.04  188.945 6.3870 164.730 7.2257 24.21434       9.643877  
1 1 1 5   -20 3  o 51.812  3.3452 26029.13   3329.25   0.0000     0.0000    26029.13   3329.25   ?       ?      51.812  3.3452 0.000000       3.345166  
1 1 1 5   -20 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -20 5  o 145.105 4.1189 203475.20  11530.56  209112.09  16408.20  197975.59  16207.00  147.046 5.7893 143.067 5.8784 3.978958       8.250564  
1 1 1 5   -20 6  o 183.394 4.9754 325004.41  17605.32  329708.81  24989.13  320368.31  24807.22  184.651 7.0204 182.011 7.0710 2.640121       9.964150  
1 1 1 5   -20 7  o 166.632 4.5863 268314.41  14744.63  284891.81  20935.24  251997.80  20769.85  171.651 6.3263 161.409 6.6775 10.24179       9.198412  
1 1 1 5   -20 8  o 161.545 4.4627 252183.20  13909.25  282428.81  19747.21  222402.20  19594.97  170.918 5.9918 151.616 6.7088 19.30206       8.995030  
1 1 1 5   -20 9  o 106.661 3.3241 109960.40  6838.89   105027.90  9729.86   114776.60  9614.47   104.180 4.8494 108.929 4.5806 -4.749344      6.670723  
1 1 1 5   -20 10 o 125.322 5.2587 151921.59  12699.07  151921.59  12699.07  0.0000     0.0000    125.322 5.2587 ?       ?      0.000000       5.258726  
1 1 1 5   -20 11 o 86.743  4.1443 72821.85   6922.47   0.0000     0.0000    72821.85   6922.47   ?       ?      86.743  4.1443 0.000000       4.144323  
1 1 1 5   -20 12 o 75.533  3.8525 55233.30   5601.08   0.0000     0.0000    55233.30   5601.08   ?       ?      75.533  3.8525 0.000000       3.852495  
1 1 1 5   -20 13 o 87.877  2.9102 74649.48   4932.03   66488.65   6879.89   83277.42   7074.04   82.868  4.3138 92.783  3.9570 -9.915283      5.853809  
1 1 1 5   -20 14 o 126.601 3.7184 154898.09  9081.29   151102.09  12881.60  158648.80  12804.52  124.979 5.3494 128.074 5.1877 -3.095200      7.451720  
1 1 1 5   -20 15 o 63.079  2.5361 38482.57   3083.13   39340.95   4386.56   37644.50   4334.32   63.729  3.5785 62.333  3.6161 1.395794       5.087423  
1 1 1 5   -20 16 o 26.781  1.4878 6946.81    766.469   6980.62    1101.79   6915.10    1066.96   26.801  2.1466 26.679  2.0874 0.1221790      2.994207  
1 1 1 5   -20 17 o 43.226  2.2982 18093.07   1911.59   16859.43   2720.28   19296.55   2686.82   41.646  3.4122 44.593  3.1400 -2.947380      4.637107  
1 1 1 5   -20 18 o 84.733  2.8919 69408.63   4725.31   72188.66   6700.12   66657.48   6665.22   86.370  4.0280 82.981  4.1726 3.389450       5.799572  
1 1 1 5   -20 19 o 89.774  2.9519 77906.54   5110.87   72391.42   7144.48   83686.84   7314.23   86.479  4.2913 93.006  4.0821 -6.527176      5.922766  
1 1 1 5   -20 20 o 56.075  2.0497 30402.69   2215.98   32854.72   3188.50   28111.82   3081.94   58.262  2.8424 53.875  2.9737 4.387051       4.113663  
1 1 1 5   -20 21 o 31.903  2.4006 9883.74    1468.18   10728.51   2122.08   9108.10    2033.40   33.163  3.3597 30.511  3.5152 2.652250       4.862528  
1 1 1 5   -20 22 f 59.948  2.5443 34764.32   2938.89   35366.91   4174.23   34172.00   4138.44   60.413  3.5940 59.378  3.6262 1.034966       5.105552  
1 1 1 5   -20 23 o 22.869  2.4414 5107.74    1061.61   5363.56    1461.94   4822.35    1544.11   23.332  3.3396 22.040  3.7628 1.292448       5.031082  
1 1 1 5   -20 24 o 53.115  2.2077 27288.88   2259.61   29089.26   2934.96   24668.54   3540.78   54.816  2.7815 50.411  3.6619 4.404667       4.598567  
1 1 1 5   -20 25 o 32.308  2.4199 10135.40   1498.86   8037.25    2140.63   12153.47   2099.38   28.575  3.9875 35.341  3.1076 -6.765919      5.055424  
1 1 1 5   -20 26 o 55.132  2.2492 29399.00   2389.69   31146.88   3796.75   28252.34   3075.21   56.688  3.4850 54.010  2.9596 2.677372       4.572111  
1 1 1 5   -20 27 o 47.266  2.1291 21616.52   1938.51   22211.74   3161.94   21258.07   2453.74   47.837  3.4457 46.841  2.7243 0.9961319      4.392528  
1 1 1 5   -20 28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -19 0  o 59.510  2.4748 34255.95   2838.04   41060.59   4107.92   28042.28   3925.49   65.127  3.2766 53.755  3.8059 11.37214       5.022079  
1 1 1 5   -19 1  o 154.253 4.2891 229934.30  12764.73  257995.70  18200.35  202769.20  17907.32  163.356 5.7783 144.769 6.4211 18.58733       8.638230  
1 1 1 5   -19 2  o 100.040 3.1773 96736.13   6130.82   108011.60  8802.09   86111.56   8544.24   105.675 4.3222 94.317  4.7057 11.35783       6.389442  
1 1 1 5   -19 3  o 38.794  2.2695 14581.84   1692.87   18553.81   2486.04   11147.65   2311.63   43.734  2.9609 33.786  3.5981 9.947956       4.659722  
1 1 1 5   -19 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -19 5  o 193.199 7.3982 360949.31  27552.41  360949.31  27552.41  0.0000     0.0000    193.199 7.3982 ?       ?      0.000000       7.398236  
1 1 1 5   -19 6  o 78.698  2.8072 59879.99   4259.69   61169.08   6089.40   58644.74   5960.88   79.492  3.9793 77.830  3.9790 1.661713       5.627377  
1 1 1 5   -19 7  o 211.782 5.6218 433393.00  22972.60  454997.59  32560.28  411978.91  32416.51  216.933 7.7846 206.395 8.1488 10.53770       11.26955  
1 1 1 5   -19 8  o 96.876  4.4794 90816.22   8357.70   90816.22   8357.70   0.0000     0.0000    96.876  4.4794 ?       ?      0.000000       4.479361  
1 1 1 5   -19 9  o 219.645 8.2239 466501.19  34822.66  0.0000     0.0000    466501.19  34822.66  ?       ?      219.645 8.2239 0.000000       8.223894  
1 1 1 5   -19 10 o 32.564  1.6662 10265.99   1044.34   9603.10    1966.41   10526.41   1232.53   31.363  3.2957 32.960  1.9450 -1.596594      3.826857  
1 1 1 5   -19 11 o 108.526 3.3521 113836.90  7017.10   108701.50  9968.12   118881.80  9879.81   105.988 4.8831 110.861 4.6248 -4.873222      6.725577  
1 1 1 5   -19 12 o 137.415 3.9522 182484.41  10477.45  176862.91  14857.37  188045.80  14777.66  135.217 5.7024 139.442 5.4984 -4.224869      7.921432  
1 1 1 5   -19 13 o 95.143  3.0820 87499.52   5655.39   93325.14   8031.36   81769.88   7964.92   98.219  4.2442 91.913  4.5009 6.305786       6.186339  
1 1 1 5   -19 14 o 92.063  3.0274 81929.98   5375.18   81147.27   7630.01   82701.15   7573.60   91.570  4.3269 92.448  4.2535 -0.8779144     6.067418  
1 1 1 5   -19 15 o 20.771  1.9231 4201.47    762.653   4393.99    952.833   3858.25    1272.24   21.200  2.3677 19.699  3.4710 1.501122       4.201606  
1 1 1 5   -19 16 o 23.519  1.8029 5372.36    812.614   5409.69    1457.58   5355.52    978.850   23.438  3.3125 23.449  2.1868 -0.1107407E-01 3.969179  
1 1 1 5   -19 17 o 114.011 3.5340 125635.90  7771.80   118267.20  11299.45  132251.50  10706.48  110.543 5.3084 116.934 4.7509 -6.391144      7.123975  
1 1 1 5   -19 18 o 32.843  2.2398 10464.34   1412.17   8565.37    2007.79   12323.42   1986.59   29.566  3.5898 35.605  2.9146 -6.039030      4.624017  
1 1 1 5   -19 19 o 35.041  2.2445 11905.03   1510.87   12972.90   2144.99   10853.53   2128.50   36.525  3.0693 33.359  3.3492 3.166454       4.542895  
1 1 1 5   -19 20 o 37.542  2.2620 13659.01   1632.43   13188.89   2312.00   14126.38   2305.23   36.811  3.2868 38.118  3.1599 -1.306644      4.559348  
1 1 1 5   -19 21 o 98.706  3.1825 94174.63   6058.52   96402.15   8544.91   91922.83   8591.35   99.819  4.4438 97.462  4.5773 2.357521       6.379608  
1 1 1 5   -19 22 o 30.732  2.0628 9160.93    1217.18   11511.85   2105.00   7980.05    1491.88   34.379  3.2075 28.618  2.7326 5.761280       4.213702  
1 1 1 5   -19 23 f 82.218  2.8783 65352.24   4563.05   65794.52   6459.00   64911.56   6447.26   82.445  4.0692 81.888  4.0898 0.5574493      5.769330  
1 1 1 5   -19 24 f 59.745  2.5488 34530.20   2934.06   36127.05   4160.59   32950.43   4138.27   61.064  3.5433 58.299  3.6946 2.765274       5.119098  
1 1 1 5   -19 25 o 29.848  2.1732 8647.98    1244.10   8840.02    1622.47   8373.95    1938.16   30.125  2.8216 29.240  3.5019 0.8853989      4.497188  
1 1 1 5   -19 26 o 18.231  4.0060 3335.81    1371.88   0.0000     0.0000    3335.81    1371.88   ?       ?      18.231  4.0060 0.000000       4.006017  
1 1 1 5   -19 27 o 91.840  3.0590 81535.14   5418.01   80803.86   7656.55   82268.60   7667.91   91.374  4.3514 92.202  4.3183 -0.8278809     6.130455  
1 1 1 5   -19 28 o 46.428  2.1318 20858.00   1906.34   21982.10   2444.86   19114.62   3044.72   47.638  2.6681 44.347  3.5856 3.290722       4.469418  
1 1 1 5   -18 0  o 132.661 3.8188 170078.41  9773.43   197910.50  13937.53  143152.59  13708.75  143.075 5.0521 121.618 5.8539 21.45722       7.732564  
1 1 1 5   -18 1  o 119.603 3.5490 138251.00  8188.49   162550.00  11721.18  115086.20  11444.33  129.661 4.6886 109.036 5.4522 20.62527       7.190951  
1 1 1 5   -18 2  f 178.496 4.8316 307874.19  16639.79  343600.50  23664.77  272937.19  23401.88  188.525 6.5096 167.969 7.2312 20.55557       9.729619  
1 1 1 5   -18 3  f 122.304 3.6033 144562.50  8501.39   173318.20  12122.23  116731.30  11925.75  133.892 4.6954 109.805 5.6428 24.08749       7.340819  
1 1 1 5   -18 4  o 76.905  3.8861 57255.56   5752.92   0.0000     0.0000    57255.56   5752.92   ?       ?      76.905  3.8861 0.000000       3.886093  
1 1 1 5   -18 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -18 6  o 115.612 4.9924 129305.00  11120.37  129305.00  11120.37  0.0000     0.0000    115.612 4.9924 ?       ?      0.000000       4.992420  
1 1 1 5   -18 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -18 8  o 92.579  3.0164 82848.70   5385.74   97062.34   7739.84   69505.73   7499.04   100.179 4.0087 84.717  4.6009 15.46226       6.102244  
1 1 1 5   -18 9  o 68.590  2.6268 45494.89   3473.04   42297.81   4951.98   48589.83   4872.24   66.070  3.8983 70.847  3.5726 -4.776962      5.287753  
1 1 1 5   -18 10 f 137.148 3.9463 181775.50  10441.31  180582.20  14811.30  182954.50  14721.60  136.637 5.6250 137.536 5.5539 -0.8989563     7.904875  
1 1 1 5   -18 11 f 41.537  1.7860 16690.68   1429.36   14378.89   2545.75   17754.97   1727.32   38.433  3.4672 42.829  2.0947 -4.396473      4.050797  
1 1 1 5   -18 12 o 138.575 3.9720 185576.70  10618.71  190263.50  15052.68  180933.80  14981.83  140.261 5.5682 136.768 5.6846 3.492462       7.957310  
1 1 1 5   -18 13 o 59.223  2.4822 33927.35   2832.69   35623.04   4032.71   32275.84   3979.86   60.640  3.4579 57.703  3.5892 2.936943       4.983882  
1 1 1 5   -18 14 o 75.027  2.6134 54420.73   3780.82   49233.78   5125.82   60610.17   5599.29   71.308  3.7352 79.142  3.6735 -7.833977      5.238945  
1 1 1 5   -18 15 o 57.499  3.5102 32043.60   3879.29   32043.60   3879.29   0.0000     0.0000    57.499  3.5102 ?       ?      0.000000       3.510218  
1 1 1 5   -18 16 o 24.781  1.8701 5963.48    888.389   5333.10    1084.79   7247.27    1548.08   23.374  2.4390 27.232  2.9929 -3.857756      3.860834  
1 1 1 5   -18 17 o 83.126  2.8618 66801.67   4587.23   66140.45   6503.83   67456.23   6470.92   82.662  4.0868 83.485  4.0254 -0.8231506     5.736380  
1 1 1 5   -18 18 o 46.501  2.3285 20932.17   2084.45   22029.51   2959.56   19852.03   2936.28   47.655  3.2350 45.215  3.3873 2.439026       4.683894  
1 1 1 5   -18 19 f 63.656  2.5453 39190.20   3122.77   39001.42   4426.69   39377.20   4405.92   63.450  3.6277 63.758  3.5928 -0.3079147     5.105727  
1 1 1 5   -18 20 o 28.791  1.7180 8032.42    950.869   8837.52    1150.62   6298.32    1688.67   30.188  1.9847 25.292  3.5552 4.895447       4.071692  
1 1 1 5   -18 21 o 62.797  2.5657 38142.21   3104.98   44507.70   4436.49   32030.70   4347.09   67.807  3.3988 57.460  3.9413 10.34694       5.204404  
1 1 1 5   -18 22 o 48.867  2.4283 23115.54   2284.46   27479.58   3259.15   18900.56   3203.01   53.251  3.1837 44.079  3.7997 9.172527       4.957216  
1 1 1 5   -18 23 o 76.631  2.7878 56778.56   4118.77   60407.57   5835.44   53175.85   5814.25   79.001  3.8363 74.097  4.0789 4.904381       5.599495  
1 1 1 5   -18 24 o 38.287  2.3803 14209.58   1751.33   11928.43   2503.79   16394.81   2450.58   34.945  3.7697 41.088  3.1115 -6.143112      4.887949  
1 1 1 5   -18 25 o 89.333  3.0098 77146.01   5185.03   80674.93   7328.20   73608.33   7337.28   91.310  4.1667 87.200  4.3709 4.109428       6.038767  
1 1 1 5   -18 26 o 84.854  2.9318 69609.20   4797.16   66077.13   6775.37   73159.76   6793.08   82.613  4.2611 86.949  4.0567 -4.335838      5.883362  
1 1 1 5   -18 27 o 17.201  2.9958 2940.18    959.031   2491.05    1393.15   3344.73    1322.18   15.834  4.3989 18.266  3.8686 -2.432528      5.858047  
1 1 1 5   -18 28 o 26.508  2.2704 6834.64    1151.09   6685.28    1509.93   7041.90    1778.67   26.135  3.0488 26.774  3.5255 -0.6392689     4.660900  
1 1 1 5   -18 29 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -17 0  o 135.133 3.8677 176472.59  10083.17  213160.91  14367.77  140867.20  14154.14  148.493 5.0174 120.629 6.0955 27.86420       7.894923  
1 1 1 5   -17 1  o 65.835  2.5852 41916.55   3280.42   49488.78   4739.60   34953.54   4544.95   71.507  3.4422 60.036  3.9418 11.47140       5.233243  
1 1 1 5   -17 2  o 255.363 6.6021 630096.19  32531.55  715230.69  46120.92  545800.81  45893.04  272.017 8.7911 237.537 10.027 34.48065       13.33495  
1 1 1 5   -17 3  f 99.973  3.1862 96606.89   6143.77   100654.80  8763.08   92693.76   8616.00   102.001 4.4594 97.871  4.5711 4.129990       6.386041  
1 1 1 5   -17 4  o 167.208 4.5860 270173.59  14794.95  306669.09  21005.49  234244.30  20841.90  178.106 6.1160 155.597 6.9535 22.50920       9.260513  
1 1 1 5   -17 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -17 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -17 7  o 179.775 4.8826 312303.50  16936.00  332954.91  24008.14  291847.09  23894.50  185.571 6.7102 173.705 7.1381 11.86592       9.796904  
1 1 1 5   -17 8  o 41.194  1.8367 16418.18   1457.46   18524.50   2618.37   15472.60   1754.36   43.688  3.1240 39.965  2.2826 3.723862       3.869045  
1 1 1 5   -17 9  f 131.052 3.8152 165979.20  9645.46   166298.70  13687.13  165664.00  13594.82  131.122 5.4168 130.872 5.3905 0.2497864      7.641948  
1 1 1 5   -17 10 o 35.497  1.8211 12199.35   1244.24   10586.40   1500.93   15743.13   2224.76   33.026  2.3690 40.275  2.8793 -7.248997      3.728620  
1 1 1 5   -17 11 o 75.037  2.7261 54440.03   3943.92   54153.75   5606.44   54720.47   5549.09   74.787  3.8952 75.181  3.8346 -0.3944778     5.465957  
1 1 1 5   -17 12 o 176.797 4.8156 302043.81  16426.75  328634.41  23260.08  275586.09  23201.89  184.367 6.5432 168.788 7.1340 15.57919       9.680225  
1 1 1 5   -17 13 o 90.820  2.9308 79729.26   5133.77   91089.05   7275.23   68462.59   7245.34   97.048  3.8897 84.084  4.4780 12.96388       5.931462  
1 1 1 5   -17 14 o 81.780  2.7667 64653.80   4363.28   74059.45   6389.27   56433.88   5972.97   87.495  3.7903 76.340  4.0661 11.15451       5.558691  
1 1 1 5   -17 15 o 114.118 3.6427 125877.40  8017.60   125506.70  11345.09  126247.30  11332.12  113.890 5.1716 114.227 5.1503 -0.3372040     7.298695  
1 1 1 5   -17 16 o 140.439 4.1752 190614.59  11311.38  206524.30  15247.96  171145.00  16867.83  146.146 5.4118 132.969 6.5892 13.17761       8.526778  
1 1 1 5   -17 17 o 172.392 4.7195 287184.31  15697.56  291687.59  22213.16  282691.81  22186.26  173.677 6.6350 170.970 6.7326 2.706894       9.452553  
1 1 1 5   -17 18 o 97.066  3.1220 91071.01   5844.74   86277.54   8283.45   95823.63   8248.09   94.416  4.5564 99.525  4.3015 -5.109146      6.266068  
1 1 1 5   -17 19 o 72.158  2.5287 50339.05   3518.35   48987.35   4725.41   52020.55   5270.48   71.143  3.4496 73.303  3.7353 -2.160469      5.084567  
1 1 1 5   -17 20 o 154.999 4.5472 232182.20  13596.66  210452.00  20518.61  249194.09  18154.81  147.454 7.2275 160.539 5.8656 -13.08490      9.308174  
1 1 1 5   -17 21 o 15.582  2.3041 2395.33    672.496   1552.39    858.210   3736.38    1082.47   12.492  3.4457 19.447  2.9768 -6.955264      4.553468  
1 1 1 5   -17 22 o 19.946  2.6248 3908.04    986.562   2818.11    1399.95   4983.34    1390.52   16.767  4.3024 22.478  3.3015 -5.711269      5.423131  
1 1 1 5   -17 23 o 81.792  2.8688 64678.42   4524.54   66602.02   6406.97   62764.77   6390.39   82.954  4.0112 80.517  4.1234 2.436546       5.752596  
1 1 1 5   -17 24 o 83.875  2.8442 68007.91   4600.30   73336.29   6680.41   63202.36   6344.22   87.057  3.9840 80.801  4.0789 6.256813       5.701722  
1 1 1 5   -17 25 o 86.749  2.9107 72747.27   4869.34   77790.98   7023.66   68079.73   6756.68   89.664  4.0667 83.863  4.1851 5.801369       5.835558  
1 1 1 5   -17 26 o 70.453  3.4030 48040.76   4616.40   0.0000     0.0000    48040.76   4616.40   ?       ?      70.453  3.4030 0.000000       3.402988  
1 1 1 5   -17 27 o 41.228  2.0211 16451.91   1604.29   15141.91   2672.45   17189.96   2005.94   39.440  3.5465 42.120  2.4770 -2.679508      4.325838  
1 1 1 5   -17 28 o 55.912  2.2749 30235.75   2451.21   30037.25   3182.20   30525.39   3843.85   55.695  2.9693 56.112  3.5656 -0.4172897     4.640086  
1 1 1 5   -17 29 o 50.371  2.4667 24557.99   2392.18   24709.89   3385.23   24406.48   3380.87   50.466  3.4950 50.152  3.5129 0.3135262      4.955373  
1 1 1 5   -16 0  o 160.591 4.4366 249215.70  13746.16  282988.91  19545.72  216163.50  19335.98  171.090 5.9245 149.470 6.7157 21.62024       8.955505  
1 1 1 5   -16 1  o 20.050  2.2102 3928.88    841.613   4807.08    1238.34   3175.05    1147.31   22.114  2.9751 17.830  3.4568 4.283815       4.560789  
1 1 1 5   -16 2  o 100.606 3.2036 97833.98   6216.41   101244.80  8873.03   94545.93   8711.84   102.298 4.5024 98.845  4.5762 3.452370       6.419718  
1 1 1 5   -16 3  o 52.704  3.4713 26938.41   3513.54   26938.41   3513.54   0.0000     0.0000    52.704  3.4713 ?       ?      0.000000       3.471309  
1 1 1 5   -16 4  o 71.099  3.7514 48948.29   5132.75   0.0000     0.0000    48948.29   5132.75   ?       ?      71.099  3.7514 0.000000       3.751411  
1 1 1 5   -16 5  o 126.137 5.2431 153899.20  12744.25  0.0000     0.0000    153899.20  12744.25  ?       ?      126.137 5.2431 0.000000       5.243112  
1 1 1 5   -16 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -16 7  o 156.662 4.3714 237171.80  13212.48  242907.59  18731.86  231492.70  18639.02  158.488 6.1316 154.709 6.2514 3.779190       8.756496  
1 1 1 5   -16 8  o 134.698 3.8898 175340.20  10108.03  183111.20  14338.01  167661.91  14252.20  137.601 5.4061 131.650 5.6186 5.950943       7.797091  
1 1 1 5   -16 9  o 76.675  2.6462 56836.07   3912.47   65684.72   5834.07   49603.96   5274.31   82.395  3.6757 71.571  3.8299 10.82391       5.308325  
1 1 1 5   -16 10 o 64.719  2.3514 40497.76   2934.06   43052.66   4567.57   38702.88   3828.38   66.678  3.5600 63.232  3.1450 3.446163       4.750201  
1 1 1 5   -16 11 o 88.626  4.2148 76015.78   7193.22   76015.78   7193.22   0.0000     0.0000    88.626  4.2148 ?       ?      0.000000       4.214812  
1 1 1 5   -16 12 o 149.438 4.3844 215820.59  12639.61  238560.00  16956.44  187385.91  18961.35  157.081 5.5986 139.126 7.0805 17.95532       9.026475  
1 1 1 5   -16 13 o 45.605  3.3134 20188.86   2898.30   20188.86   2898.30   0.0000     0.0000    45.605  3.3134 ?       ?      0.000000       3.313390  
1 1 1 5   -16 14 o 20.515  1.6178 4089.16    635.758   4658.65    955.648   3637.00    851.527   21.844  2.2998 19.267  2.3362 2.577648       3.278277  
1 1 1 5   -16 15 o 71.336  3.7875 49276.37   5199.07   49276.37   5199.07   0.0000     0.0000    71.336  3.7875 ?       ?      0.000000       3.787450  
1 1 1 5   -16 16 o 138.538 4.1230 185489.70  11018.65  203415.59  14873.45  163683.91  16404.23  145.044 5.3188 130.033 6.5535 15.01164       8.440325  
1 1 1 5   -16 17 o 143.316 4.5409 198530.59  12552.23  192843.80  17751.96  204216.80  17751.12  141.169 6.5291 145.289 6.3418 -4.120056      9.102068  
1 1 1 5   -16 18 o 57.793  3.5049 32370.60   3893.50   32370.60   3893.50   0.0000     0.0000    57.793  3.5049 ?       ?      0.000000       3.504926  
1 1 1 5   -16 19 o 21.487  1.9230 4493.71    789.517   5271.15    1372.99   4109.64    965.027   23.151  3.1527 20.479  2.4912 2.672115       4.018166  
1 1 1 5   -16 20 o 43.176  2.3006 18051.74   1911.36   15847.23   2707.14   20243.05   2699.01   40.359  3.5081 45.683  3.0772 -5.323864      4.666487  
1 1 1 5   -16 21 f 14.276  2.6418 2031.19    701.532   2447.23    995.874   1621.37    988.399   15.618  3.3986 12.847  3.7510 2.770860       5.061718  
1 1 1 5   -16 22 o 47.567  2.0740 21889.29   1900.66   24410.22   2462.78   18176.38   2988.84   50.214  2.5479 43.236  3.6125 6.978565       4.420690  
1 1 1 5   -16 23 o 47.515  2.4242 21857.06   2217.15   24847.22   3160.69   18960.27   3110.94   50.623  3.2502 44.159  3.6814 6.463829       4.910814  
1 1 1 5   -16 24 o 66.632  2.6348 42938.77   3383.78   42362.01   4789.77   43513.41   4781.00   66.128  3.7662 67.027  3.7080 -0.8987732     5.285176  
1 1 1 5   -16 25 o 46.993  2.4266 21381.16   2194.75   23378.37   3117.05   19417.45   3090.81   49.094  3.3070 44.698  3.6113 4.396011       4.896728  
1 1 1 5   -16 26 o 80.459  2.8575 62588.13   4433.01   61788.79   6257.65   63393.41   6280.85   79.890  4.0693 80.925  4.0316 -1.035248      5.728260  
1 1 1 5   -16 27 o 38.635  2.3739 14467.56   1762.65   17477.92   2542.58   11682.07   2445.77   42.430  3.1249 34.583  3.7205 7.846844       4.858704  
1 1 1 5   -16 28 o 56.780  2.0816 31173.08   2278.70   31924.96   3244.96   30441.60   3200.62   57.425  2.9358 56.070  2.9664 1.355133       4.173515  
1 1 1 5   -16 29 o 41.640  2.4131 16798.59   1932.18   19047.24   2736.37   14562.56   2728.67   44.297  3.2207 38.658  3.7001 5.638748       4.905444  
1 1 1 5   -15 0  o 67.898  2.6209 44582.48   3430.18   48177.45   4936.74   41226.82   4769.58   70.542  3.6361 65.231  3.8026 5.310783       5.261278  
1 1 1 5   -15 1  o 144.370 5.8762 201592.20  16349.13  201592.20  16349.13  0.0000     0.0000    144.370 5.8762 ?       ?      0.000000       5.876190  
1 1 1 5   -15 2  o 143.807 5.7781 200014.41  16014.29  0.0000     0.0000    200014.41  16014.29  ?       ?      143.807 5.7781 0.000000       5.778070  
1 1 1 5   -15 3  o 48.127  2.3399 22418.24   2168.30   24858.82   3111.17   20113.13   3023.59   50.638  3.1977 45.508  3.4665 5.130386       4.716141  
1 1 1 5   -15 4  o 114.130 3.4636 125891.40  7625.21   131020.40  10836.50  120861.20  10731.62  116.385 4.8318 111.767 4.9845 4.618034       6.941982  
1 1 1 5   -15 5  o 57.567  2.4603 32058.23   2728.96   37443.27   3902.66   26905.83   3817.42   62.186  3.2611 52.651  3.7795 9.534637       4.991900  
1 1 1 5   -15 6  o 108.149 4.7228 113154.00  9840.06   0.0000     0.0000    113154.00  9840.06   ?       ?      108.149 4.7228 0.000000       4.722751  
1 1 1 5   -15 7  o 338.407 12.266 1107260.00 80032.17  1107260.00 80032.17  0.0000     0.0000    338.407 12.266 ?       ?      0.000000       12.26632  
1 1 1 5   -15 8  o 33.690  2.2168 11007.48   1434.29   7757.68    2048.65   14131.88   2008.74   28.078  3.8818 38.157  2.7443 -10.07907      4.753831  
1 1 1 5   -15 9  o 119.926 3.5776 139000.50  8276.59   147391.70  11735.42  130696.10  11674.54  123.450 4.9323 116.224 5.2146 7.226051       7.177767  
1 1 1 5   -15 10 o 138.695 3.9756 185900.80  10637.74  190536.09  15070.40  181297.70  15017.80  140.361 5.5707 136.906 5.6925 3.455582       7.964774  
1 1 1 5   -15 11 o 37.087  2.2397 13329.85   1596.63   15354.21   2278.53   11376.93   2237.96   39.764  2.9890 34.152  3.4400 5.611660       4.557129  
1 1 1 5   -15 12 o 138.894 4.1422 186446.70  11098.40  168788.00  16546.67  200888.00  14963.49  132.052 6.5084 144.137 5.3851 -12.08484      8.447427  
1 1 1 5   -15 13 o 172.332 4.7199 286985.09  15693.49  285481.59  22206.81  288485.09  22181.10  171.814 6.7055 172.719 6.6624 -0.9045105     9.452585  
1 1 1 5   -15 14 f 73.356  2.5950 52025.68   3670.52   65455.68   5495.86   41211.65   4931.65   82.260  3.4673 65.211  3.9343 17.04888       5.244124  
1 1 1 5   -15 15 o 101.271 3.2175 99130.64   6284.70   117624.30  8831.87   80160.09   8945.02   110.291 4.1539 90.969  5.1122 19.32195       6.587086  
1 1 1 5   -15 16 o 160.101 5.0568 247754.30  15615.36  254281.20  22087.24  241231.80  22079.68  162.123 7.0715 157.891 7.2605 4.231445       10.13518  
1 1 1 5   -15 17 f 58.159  2.4715 32720.68   2769.58   33320.93   3922.83   32124.12   3910.76   58.640  3.4796 57.570  3.5345 1.069859       4.959897  
1 1 1 5   -15 18 o 162.855 4.5064 256290.41  14159.19  248539.59  20026.57  264037.41  20021.66  160.304 6.4823 165.241 6.2856 -4.937866      9.029326  
1 1 1 5   -15 19 o 85.259  2.9020 70272.63   4771.32   69294.16   6752.09   71248.55   6743.25   84.611  4.1448 85.802  4.0812 -1.190773      5.816844  
1 1 1 5   -15 20 o 74.288  2.7134 53359.43   3886.30   51807.34   5498.67   54908.57   5493.45   73.144  3.9069 75.313  3.7891 -2.169495      5.442545  
1 1 1 5   -15 21 o 69.752  2.6408 47047.44   3550.89   46186.84   5022.40   47907.57   5021.03   69.057  3.7803 70.339  3.7094 -1.282196      5.296276  
1 1 1 5   -15 22 o 13.995  2.2505 1939.17    587.632   2304.02    826.009   1565.30    836.158   15.191  2.9216 12.525  3.3794 2.666652       4.467279  
1 1 1 5   -15 23 o 69.241  2.5059 46355.02   3345.41   49144.94   5066.01   44197.56   4454.93   71.245  3.6946 67.568  3.4252 3.677177       5.038063  
1 1 1 5   -15 24 o 34.733  2.3830 11703.38   1588.70   11750.46   2269.59   11658.15   2224.62   34.715  3.4301 34.583  3.3738 0.1324196      4.811243  
1 1 1 5   -15 25 f 19.423  2.6536 3710.57    969.380   4734.86    1355.63   2638.75    1386.72   21.898  3.3086 16.251  4.3376 5.646807       5.455454  
1 1 1 5   -15 26 o 135.962 3.9359 178647.80  10323.70  179172.20  14575.00  178119.91  14624.97  136.105 5.5567 135.702 5.5925 0.4024048      7.883763  
1 1 1 5   -15 27 o 32.487  2.4199 10247.89   1507.31   10534.81   2141.11   9965.97    2122.34   32.852  3.4250 31.935  3.4984 0.9171104      4.895885  
1 1 1 5   -15 28 o 92.227  3.0391 82222.49   5405.51   83979.41   7703.02   80517.94   7587.38   93.159  4.2931 91.214  4.3195 1.945534       6.090113  
1 1 1 5   -15 29 o 47.473  2.4439 21819.22   2233.06   22936.66   3155.27   20697.89   3160.77   48.620  3.3815 46.160  3.5735 2.460281       4.919759  
1 1 1 5   -14 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -14 1  o 103.114 4.5679 102868.60  9073.61   0.0000     0.0000    102868.60  9073.61   ?       ?      103.114 4.5679 0.000000       4.567872  
1 1 1 5   -14 2  o 169.527 4.6764 277718.81  15295.60  265024.41  21712.79  290224.31  21550.60  165.530 6.8067 173.247 6.4524 -7.717300      9.378974  
1 1 1 5   -14 3  o 215.587 5.7488 449110.50  23913.58  406705.09  33891.48  491154.69  33746.80  205.050 8.5775 225.399 7.7643 -20.34865      11.56967  
1 1 1 5   -14 4  o 80.996  2.8287 63424.20   4417.87   64148.57   6293.30   62720.40   6203.30   81.408  4.0154 80.495  4.0030 0.9129333      5.669874  
1 1 1 5   -14 5  o 109.212 3.3686 115280.60  7096.22   106595.80  10072.86  123838.10  9998.71   104.950 4.9841 113.154 4.5850 -8.204643      6.772271  
1 1 1 5   -14 6  o 89.736  2.9280 77839.24   5067.47   80980.09   7071.10   74523.00   7265.85   91.490  4.0118 87.745  4.3009 3.744308       5.881525  
1 1 1 5   -14 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -14 8  o 171.637 6.6798 284890.19  22099.12  284890.19  22099.12  0.0000     0.0000    171.637 6.6798 ?       ?      0.000000       6.679822  
1 1 1 5   -14 9  o 207.714 5.5356 416908.00  22185.64  418848.31  31399.82  414973.81  31350.70  208.124 7.8262 207.157 7.8506 0.9671631      11.08521  
1 1 1 5   -14 10 o 60.652  3.5627 35643.73   4154.65   35643.73   4154.65   0.0000     0.0000    60.652  3.5627 ?       ?      0.000000       3.562683  
1 1 1 5   -14 11 o 93.252  3.0505 84057.82   5486.13   76231.48   7772.13   91829.75   7745.06   88.735  4.5506 97.432  4.1255 -8.696861      6.142265  
1 1 1 5   -14 12 o 165.551 4.5668 264846.41  14586.60  266816.81  20641.18  262880.91  20615.97  166.104 6.4469 164.871 6.4875 1.233139       9.146058  
1 1 1 5   -14 13 o 173.093 5.0452 289552.19  16846.88  283070.81  25696.80  294438.00  22310.60  171.040 7.8000 174.495 6.6327 -3.455673      10.23881  
1 1 1 5   -14 14 o 146.512 4.3220 207454.20  12215.59  226461.59  16402.02  183780.09  18305.15  153.042 5.5588 137.786 6.9012 15.25610       8.861495  
1 1 1 5   -14 15 o 182.557 5.7524 322125.59  20255.12  345884.31  28649.62  298382.00  28640.53  189.100 7.8623 175.583 8.4714 13.51692       11.55763  
1 1 1 5   -14 16 o 191.222 5.1503 353339.19  19002.31  348416.59  26872.63  358262.19  26874.04  189.812 7.3447 192.484 7.2424 -2.671036      10.31495  
1 1 1 5   -14 17 o 71.806  2.6736 49856.53   3701.11   52391.26   5238.27   47329.74   5230.06   73.567  3.6989 69.903  3.8895 3.663681       5.367520  
1 1 1 5   -14 18 f 208.320 5.5464 419342.19  22293.74  407906.69  31525.43  430781.69  31530.78  205.378 7.9634 211.075 7.7483 -5.696579      11.11092  
1 1 1 5   -14 19 o 42.824  1.8920 17742.41   1560.84   17445.96   2677.42   17895.03   1921.05   42.378  3.2975 42.987  2.3227 -0.6089745     4.033371  
1 1 1 5   -14 20 o 131.509 3.8208 167138.30  9693.50   165386.70  13706.93  168890.91  13710.41  130.760 5.4398 132.143 5.3838 -1.382660      7.653558  
1 1 1 5   -14 21 o 61.231  2.5131 36263.50   2965.43   35772.28   4192.21   36755.45   4195.29   60.760  3.5887 61.595  3.5418 -0.8348885     5.042112  
1 1 1 5   -14 22 o 16.507  2.1509 2675.83    669.404   2685.89    847.435   2659.13    1091.63   16.454  2.7648 16.278  3.5709 0.1762962      4.516163  
1 1 1 5   -14 23 f 23.009  2.5055 5172.72    1095.37   6931.83    1656.39   3805.53    1460.26   26.590  3.2962 19.495  4.0125 7.095243       5.192794  
1 1 1 5   -14 24 o 74.612  2.6207 53821.76   3770.36   55561.30   5607.93   52386.83   5093.34   75.758  3.8456 73.569  3.5958 2.189133       5.264867  
1 1 1 5   -14 25 o 52.449  2.2050 26610.06   2228.45   25424.89   2866.41   28420.87   3543.08   51.231  2.9091 54.145  3.4056 -2.914650      4.478989  
1 1 1 5   -14 26 o 50.459  2.4572 24643.71   2387.28   26705.58   3373.49   22575.38   3378.77   52.483  3.3458 48.214  3.6560 4.269283       4.955855  
1 1 1 5   -14 27 o 43.242  2.0886 18097.96   1739.00   17830.76   2198.07   18545.05   2843.26   42.889  2.6670 43.692  3.3963 -0.8033104     4.318266  
1 1 1 5   -14 28 o 53.376  3.5231 27629.92   3611.34   27629.92   3611.34   0.0000     0.0000    53.376  3.5231 ?       ?      0.000000       3.523130  
1 1 1 5   -14 29 o 72.880  2.7354 51359.73   3843.14   56546.57   5436.35   46177.96   5433.69   76.436  3.6938 69.033  4.0942 7.403061       5.514165  
1 1 1 5   -13 0  o 298.089 7.6627 858577.88  44075.65  911332.31  62425.30  806136.50  62239.87  307.031 10.544 288.721 11.184 18.30994       15.37020  
1 1 1 5   -13 1  f 107.634 3.3459 111974.30  6946.43   114540.10  9904.97   109491.00  9744.48   108.810 4.7249 106.379 4.7552 2.431274       6.703485  
1 1 1 5   -13 2  o 158.770 4.4313 243599.00  13574.00  235822.59  19263.98  251267.50  19129.79  156.145 6.4019 161.195 6.1564 -5.050064      8.881777  
1 1 1 5   -13 3  o 106.995 3.3106 110646.80  6832.33   122368.80  9720.05   99198.84   9605.72   112.484 4.4835 101.237 4.9280 11.24695       6.662335  
1 1 1 5   -13 4  o 81.870  2.8432 64799.74   4488.52   63607.82   6391.70   65959.42   6304.64   81.059  4.0963 82.554  3.9661 -1.494911      5.701752  
1 1 1 5   -13 5  o 161.320 4.4797 251485.59  13942.66  241972.00  19761.79  260915.20  19674.29  158.168 6.4834 164.263 6.2132 -6.095016      8.979837  
1 1 1 5   -13 6  o 39.429  2.2332 15060.20   1693.54   15067.89   2409.33   15052.68   2380.98   39.373  3.1961 39.356  3.1592 0.1703644E-01  4.493897  
1 1 1 5   -13 7  f 133.074 5.4550 171282.09  13989.35  0.0000     0.0000    171282.09  13989.35  ?       ?      133.074 5.4550 0.000000       5.455041  
1 1 1 5   -13 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -13 9  o 45.447  2.3124 19995.15   2022.81   15868.55   2872.55   24054.26   2848.97   40.367  3.7268 49.822  2.9745 -9.455345      4.768346  
1 1 1 5   -13 10 o 73.458  2.6980 52175.66   3820.94   58700.41   5416.59   45713.00   5390.75   77.885  3.6110 68.684  4.0825 9.201340       5.450343  
1 1 1 5   -13 11 o 139.631 4.1837 188430.30  11268.82  192358.41  15199.64  183636.00  16792.12  141.031 5.5918 137.759 6.3287 3.271606       8.445170  
1 1 1 5   -13 12 o 103.955 3.2538 104452.60  6524.35   100896.20  9232.37   108000.40  9221.30   102.113 4.6943 105.661 4.5296 -3.548332      6.523287  
1 1 1 5   -13 13 o 90.605  2.9715 79353.87   5192.37   64463.57   7260.16   94944.69   7428.98   81.575  4.6274 99.083  3.8899 -17.50795      6.045240  
1 1 1 5   -13 14 o 79.872  2.7038 61672.24   4164.57   64079.27   6121.68   59598.51   5682.06   81.369  3.9071 78.473  3.7603 2.896057       5.422647  
1 1 1 5   -13 15 o 26.469  1.7938 6796.40    911.557   6323.90    1104.68   7804.75    1613.75   25.491  2.2677 28.271  3.0015 -2.780655      3.761827  
1 1 1 5   -13 16 o 66.042  2.5810 42179.84   3285.46   39573.32   4645.25   44788.81   4647.43   63.906  3.7808 68.013  3.5505 -4.107162      5.186592  
1 1 1 5   -13 17 o 287.976 10.529 801848.38  58457.64  801848.38  58457.64  0.0000     0.0000    287.976 10.529 ?       ?      0.000000       10.52900  
1 1 1 5   -13 18 o 260.443 6.7756 655417.62  34050.21  644904.38  48145.90  665938.00  48162.63  258.252 9.6706 262.441 9.5185 -4.189026      13.56918  
1 1 1 5   -13 19 o 127.378 3.7327 156804.91  9172.34   150718.41  12964.90  162904.09  12978.40  124.818 5.3912 129.783 5.1886 -4.965080      7.482413  
1 1 1 5   -13 20 o 79.871  2.7128 61671.26   4178.35   64687.36   6126.81   59048.79   5713.02   81.756  3.8917 78.107  3.7988 3.648293       5.438383  
1 1 1 5   -13 21 f 61.258  2.3096 36286.56   2727.47   32551.25   3547.90   41683.71   4264.71   57.974  3.1811 65.616  3.3769 -7.642162      4.639252  
1 1 1 5   -13 22 o 172.792 4.7327 288518.59  15778.02  290410.00  22301.74  286623.31  22325.26  173.294 6.6763 172.157 6.7279 1.137222       9.478293  
1 1 1 5   -13 23 o 86.564  2.9302 72438.57   4891.51   65715.91   6900.50   79228.43   6934.90   82.382  4.3528 90.494  3.9779 -8.112801      5.896611  
1 1 1 5   -13 24 o 31.966  1.7902 9897.47    1100.71   7350.25    1615.26   12105.83   1503.98   27.415  3.1055 35.338  2.2149 -7.923658      3.814472  
1 1 1 5   -13 25 o 38.020  2.3731 14012.15   1733.72   12464.56   2460.14   15539.04   2443.64   35.746  3.6132 39.988  3.1907 -4.242088      4.820379  
1 1 1 5   -13 26 o 16.875  2.9835 2831.66    936.729   3208.85    1355.82   2487.19    1295.70   17.876  4.0246 15.773  4.1851 2.103108       5.806230  
1 1 1 5   -13 27 o 93.111  3.0846 83807.29   5538.91   88901.86   7806.40   78642.15   7860.29   95.859  4.2272 90.132  4.5303 5.726990       6.196197  
1 1 1 5   -13 28 o 79.356  2.6404 60875.31   4040.91   66384.68   5765.19   55554.74   5665.54   82.836  3.6125 75.751  3.8858 7.085159       5.305584  
1 1 1 5   -13 29 o 45.255  3.3622 19884.96   2917.48   0.0000     0.0000    19884.96   2917.48   ?       ?      45.255  3.3622 0.000000       3.362206  
1 1 1 5   -12 0  o 200.115 5.3752 386964.59  20754.25  388261.50  29421.00  385679.91  29281.38  200.377 7.6168 199.710 7.6060 0.6678162      10.76414  
1 1 1 5   -12 1  o 236.856 6.2074 542084.88  28369.57  585338.31  40198.53  499165.09  40043.18  246.063 8.4719 227.180 9.1457 18.88275       12.46665  
1 1 1 5   -12 2  o 154.561 4.3477 230857.80  12964.61  207568.80  18384.19  253897.91  18285.66  146.471 6.5156 162.049 5.8526 -15.57802      8.758151  
1 1 1 5   -12 3  o 151.134 4.2511 220733.80  12395.42  227464.50  17578.56  214077.30  17481.38  153.367 5.9463 148.772 6.0974 4.594666       8.516867  
1 1 1 5   -12 4  o 344.340 12.470 1146423.00 82790.44  1146423.00 82790.44  0.0000     0.0000    344.340 12.470 ?       ?      0.000000       12.47040  
1 1 1 5   -12 5  o 238.735 6.2656 550718.38  28862.52  541673.81  40861.20  559724.62  40774.48  236.678 8.9559 240.601 8.7901 -3.922928      12.54881  
1 1 1 5   -12 6  o 36.060  2.2072 12603.06   1529.73   11142.21   2175.24   14032.46   2151.70   33.801  3.3775 38.007  2.9547 -4.205647      4.487533  
1 1 1 5   -12 7  o 469.676 16.803 2132804.00 152161.20 2132804.00 152161.20 0.0000     0.0000    469.676 16.803 ?       ?      0.000000       16.80260  
1 1 1 5   -12 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -12 9  o 155.998 6.1760 235353.00  18569.28  235353.00  18569.28  0.0000     0.0000    155.998 6.1760 ?       ?      0.000000       6.175961  
1 1 1 5   -12 10 o 107.202 3.3210 111076.70  6867.22   113756.30  9717.68   108403.60  9705.76   108.440 4.6511 105.848 4.7602 2.591621       6.655270  
1 1 1 5   -12 11 o 91.410  3.0144 80772.44   5314.18   74067.12   7518.55   87466.48   7512.22   87.468  4.4658 95.086  4.1006 -7.618530      6.062812  
1 1 1 5   -12 12 o 157.413 4.3851 239452.30  13317.55  230561.00  18832.70  248345.70  18835.01  154.393 6.3296 160.256 6.0970 -5.862732      8.788458  
1 1 1 5   -12 13 o 63.702  2.3650 39237.60   2904.43   33972.05   3807.49   46565.88   4491.77   59.220  3.3428 69.362  3.3633 -10.14215      4.741897  
1 1 1 5   -12 14 o 196.620 5.2754 373566.91  20013.54  387652.69  28297.57  359469.41  28309.29  200.231 7.3303 192.794 7.6184 7.437256       10.57228  
1 1 1 5   -12 15 o 81.669  2.7607 64478.01   4347.94   57464.75   5966.10   72421.98   6349.64   77.039  4.0240 86.520  3.8095 -9.480896      5.541224  
1 1 1 5   -12 16 o 158.874 5.0162 243971.30  15371.26  237614.00  21737.71  250329.20  21738.80  156.703 7.2023 160.858 7.0147 -4.155045      10.05377  
1 1 1 5   -12 17 o 86.767  2.9286 72778.80   4900.32   70521.33   6923.39   75045.03   6936.82   85.356  4.2131 88.063  4.0900 -2.707352      5.871832  
1 1 1 5   -12 18 o 97.898  4.4415 92733.91   8375.21   92733.91   8375.21   0.0000     0.0000    97.898  4.4415 ?       ?      0.000000       4.441459  
1 1 1 5   -12 19 o 131.766 3.9956 167804.80  10155.88  168385.50  15035.50  167317.50  13772.62  131.922 5.9167 131.523 5.4340 0.3990479      8.033430  
1 1 1 5   -12 20 o 169.934 4.9550 279080.91  16243.74  268059.81  24723.78  287451.59  21546.77  166.437 7.7129 172.415 6.4826 -5.978165      10.07538  
1 1 1 5   -12 21 o 80.150  3.9825 62184.55   6145.05   62184.55   6145.05   0.0000     0.0000    80.150  3.9825 ?       ?      0.000000       3.982467  
1 1 1 5   -12 22 o 113.272 3.4450 124006.60  7527.27   129137.20  10631.15  118848.90  10659.25  115.546 4.7745 110.830 4.9929 4.716125       6.908381  
1 1 1 5   -12 23 o 113.711 3.5203 124974.80  7721.20   110053.40  11179.17  138585.70  10676.98  106.619 5.4474 119.711 4.6270 -13.09202      7.147243  
1 1 1 5   -12 24 o 116.281 3.5966 130686.90  8066.83   144818.50  11109.73  114927.60  11732.15  122.374 4.7097 108.953 5.5945 13.42109       7.313015  
1 1 1 5   -12 25 o 84.105  2.9101 68386.15   4719.63   63872.87   6652.95   72958.54   6696.38   81.220  4.2564 86.831  4.0041 -5.611458      5.843762  
1 1 1 5   -12 26 o 20.941  2.6896 4304.07    1062.64   5353.89    1524.39   3311.71    1482.09   23.289  3.4973 18.156  4.2947 5.132835       5.538544  
1 1 1 5   -12 27 o 69.475  2.5290 46668.80   3387.52   54526.66   5155.00   40696.66   4494.08   75.061  3.5664 64.820  3.6043 10.24108       5.070475  
1 1 1 5   -12 28 o 23.511  3.3414 5444.63    1474.47   0.0000     0.0000    5444.63    1474.47   ?       ?      23.511  3.3414 0.000000       3.341391  
1 1 1 5   -12 29 f 29.033  1.7210 8168.04    960.642   8405.46    1143.08   7597.18    1772.50   29.435  2.0232 27.847  3.3640 1.587284       3.925524  
1 1 1 5   -11 0  f 79.914  2.8457 61744.66   4384.78   56029.74   6232.11   67346.93   6170.39   76.055  4.2601 83.426  3.8402 -7.370361      5.735412  
1 1 1 5   -11 1  o 192.400 5.2094 357707.09  19338.52  336043.41  27406.85  379188.31  27291.10  186.395 7.6298 198.036 7.1476 -11.64133      10.45476  
1 1 1 5   -11 2  o 283.521 7.3509 776713.88  40214.82  722215.12  56912.59  831058.81  56832.20  273.271 10.805 293.198 10.052 -19.92657      14.75794  
1 1 1 5   -11 3  o 291.009 7.5160 818280.88  42204.51  811381.88  59726.85  825161.12  59645.61  289.679 10.695 292.135 10.590 -2.456512      15.05053  
1 1 1 5   -11 4  o 141.499 4.0422 193490.80  11034.68  190754.91  15636.44  196205.09  15574.52  140.434 5.7778 142.433 5.6734 -1.999619      8.097593  
1 1 1 5   -11 5  o 247.826 6.4872 593458.12  31021.11  557565.50  43904.11  629240.81  43836.91  240.109 9.4868 255.120 8.9111 -15.01007      13.01571  
1 1 1 5   -11 6  f 421.287 15.122 1715988.00 122833.30 1715988.00 122833.30 0.0000     0.0000    421.287 15.122 ?       ?      0.000000       15.12215  
1 1 1 5   -11 7  o 333.605 8.5482 1075353.00 55027.51  1016978.00 77854.34  1133626.00 77787.01  324.292 12.454 342.435 11.780 -18.14322      17.14301  
1 1 1 5   -11 8  o 106.198 3.3019 109006.30  6763.66   99152.41   9582.46   118789.70  9548.15   101.214 4.9171 110.825 4.4704 -9.610863      6.645465  
1 1 1 5   -11 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -11 10 o 197.911 7.5176 378759.81  28680.49  378759.81  28680.49  0.0000     0.0000    197.911 7.5176 ?       ?      0.000000       7.517582  
1 1 1 5   -11 11 o 235.139 6.1766 534253.31  28023.81  525422.12  39626.48  543089.12  39636.83  233.101 8.8185 236.998 8.6748 -3.897369      12.37004  
1 1 1 5   -11 12 o 46.972  2.3280 21357.34   2105.26   19776.07   2981.23   22930.28   2973.37   45.124  3.4471 48.627  3.1837 -3.502930      4.692442  
1 1 1 5   -11 13 o 225.367 10.037 491405.31  43574.53  491405.31  43574.53  0.0000     0.0000    225.367 10.037 ?       ?      0.000000       10.03701  
1 1 1 5   -11 14 o 66.839  2.5875 43202.19   3333.68   39735.12   4710.10   46682.32   4718.97   64.034  3.8262 69.441  3.5304 -5.406548      5.206162  
1 1 1 5   -11 15 o 189.950 5.4533 348688.59  19983.95  366790.81  26317.71  324037.69  30711.44  194.773 7.0081 182.981 8.7160 11.79192       11.18396  
1 1 1 5   -11 16 o 67.429  2.6007 43967.64   3380.26   45006.75   4772.98   42922.02   4787.89   68.174  3.6384 66.567  3.7394 1.607849       5.217439  
1 1 1 5   -11 17 o 131.688 4.1785 167619.91  10613.09  168539.80  15010.30  166700.20  15008.07  131.983 5.9040 131.258 5.9360 0.7251587      8.372162  
1 1 1 5   -11 18 o 70.014  2.4938 47394.13   3366.51   43481.47   4486.87   52434.00   5092.33   67.014  3.4788 73.602  3.5935 -6.587646      5.001525  
1 1 1 5   -11 19 o 60.166  2.2991 35005.99   2666.48   41230.88   4169.34   30697.74   3468.58   65.261  3.3191 56.293  3.2038 8.967934       4.613096  
1 1 1 5   -11 20 o 134.846 3.8910 175727.30  10122.14  170125.59  14300.09  181352.20  14329.68  132.617 5.5961 136.937 5.4293 -4.320053      7.797083  
1 1 1 5   -11 21 o 22.509  2.2957 4943.02    983.971   5163.71    1387.81   4719.94    1395.31   22.900  3.2275 21.847  3.4191 1.052549       4.701820  
1 1 1 5   -11 22 o 52.059  3.4141 26281.89   3413.50   0.0000     0.0000    26281.89   3413.50   ?       ?      52.059  3.4141 0.000000       3.414107  
1 1 1 5   -11 23 o 132.653 3.8501 170058.09  9852.80   169170.50  13909.83  170951.91  13958.21  132.249 5.4580 132.945 5.4481 -0.6960754     7.711811  
1 1 1 5   -11 24 o 128.648 3.9063 159957.00  9693.81   165795.59  13171.09  153056.30  14318.95  130.931 5.2194 125.761 5.9122 5.169739       7.886502  
1 1 1 5   -11 25 o 60.275  2.5491 35143.34   2960.57   33275.36   4173.13   37036.14   4200.77   58.586  3.7074 61.831  3.5327 -3.244896      5.121018  
1 1 1 5   -11 26 o 98.775  4.4931 94404.72   8548.45   94404.72   8548.45   0.0000     0.0000    98.775  4.4931 ?       ?      0.000000       4.493120  
1 1 1 5   -11 27 o 27.242  3.2687 7268.87    1685.35   0.0000     0.0000    7268.87    1685.35   ?       ?      27.242  3.2687 0.000000       3.268729  
1 1 1 5   -11 28 o 31.208  1.7124 9432.99    1028.08   9873.25    1223.32   8374.38    1896.95   31.914  1.9948 29.250  3.4228 2.664268       3.961686  
1 1 1 5   -11 29 o 42.384  1.8874 17380.73   1540.99   17588.23   2649.75   17274.68   1894.26   42.555  3.2488 42.232  2.3316 0.3226089      3.998877  
1 1 1 5   -10 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -10 1  o 239.724 6.3039 555295.88  29159.15  555249.31  41276.20  555342.50  41198.43  239.631 8.9349 239.652 8.9172 -0.2079773E-01 12.62334  
1 1 1 5   -10 2  o 40.504  2.2609 15890.90   1761.48   12735.68   2498.38   19009.64   2483.90   36.135  3.6292 44.273  2.9214 -8.138153      4.658947  
1 1 1 5   -10 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -10 4  o 41.421  3.1967 16665.75   2537.36   0.0000     0.0000    16665.75   2537.36   ?       ?      41.421  3.1967 0.000000       3.196685  
1 1 1 5   -10 5  o 314.929 8.7472 958430.88  53148.39  886555.12  83836.05  1006729.00 68723.21  302.666 14.384 322.702 11.044 -20.03674      18.13461  
1 1 1 5   -10 6  o 208.818 5.5597 421348.81  22400.52  421086.19  31705.68  421610.59  31652.64  208.678 7.8816 208.809 7.8634 -0.1307831     11.13336  
1 1 1 5   -10 7  o 164.787 4.5527 262406.81  14474.52  252588.09  20497.02  272174.00  20443.21  161.602 6.5815 167.770 6.3209 -6.168442      9.125250  
1 1 1 5   -10 8  o 394.375 17.510 1504784.00 133030.91 1504784.00 133030.91 0.0000     0.0000    394.375 17.510 ?       ?      0.000000       17.51046  
1 1 1 5   -10 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -10 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -10 11 o 353.110 9.0125 1204768.00 61408.76  1238886.00 86835.35  1170634.00 86854.87  357.971 12.580 347.945 12.948 10.02625       18.05339  
1 1 1 5   -10 12 o 106.555 3.3062 109739.70  6795.30   110997.60  9600.96   108477.00  9619.07   107.114 4.6524 105.886 4.7158 1.228333       6.624447  
1 1 1 5   -10 13 o 216.467 5.7378 452779.09  23965.09  458266.69  33876.80  447281.91  33906.73  217.701 8.0717 215.069 8.1785 2.632690       11.49084  
1 1 1 5   -10 14 o 73.624  3.4314 52454.68   4865.51   52454.68   4865.51   0.0000     0.0000    73.624  3.4314 ?       ?      0.000000       3.431418  
1 1 1 5   -10 15 o 166.521 4.5892 267957.31  14744.23  274997.59  20834.01  260893.30  20869.02  168.636 6.4089 164.241 6.5929 4.395203       9.194547  
1 1 1 5   -10 16 o 158.035 4.3991 241346.20  13413.03  244713.50  18948.55  237964.30  18989.30  159.075 6.1798 156.859 6.2813 2.216385       8.811599  
1 1 1 5   -10 17 o 195.656 5.2564 369912.19  19843.61  382629.00  28038.75  357151.19  28087.52  198.928 7.3109 192.171 7.5831 6.756805       10.53345  
1 1 1 5   -10 18 o 63.614  2.5457 39137.91   3121.17   39518.55   4403.21   38753.52   4424.87   63.873  3.5840 63.247  3.6381 0.6263275      5.106896  
1 1 1 5   -10 19 o 188.408 5.0889 343016.81  18499.24  352836.50  26139.79  333163.91  26184.01  191.024 7.0981 185.606 7.3193 5.417862       10.19580  
1 1 1 5   -10 20 o 120.451 3.5866 140217.70  8333.67   133375.59  11766.61  147104.00  11804.65  117.412 5.2022 123.328 4.9665 -5.915672      7.192316  
1 1 1 5   -10 21 o 216.147 5.7313 451443.41  23902.68  455670.19  33783.31  447206.50  33823.72  217.083 8.0724 215.051 8.1590 2.031586       11.47753  
1 1 1 5   -10 22 o 71.679  2.6755 49680.68   3697.13   53628.79   5212.20   45682.70   5245.02   74.436  3.6369 68.667  3.9721 5.768311       5.385592  
1 1 1 5   -10 23 o 55.358  2.1360 29635.63   2279.33   29932.53   2896.74   29152.95   3693.42   55.611  2.7054 54.835  3.5061 0.7760239      4.428516  
1 1 1 5   -10 24 o 70.428  2.6595 47962.80   3610.77   43393.20   5074.96   52647.41   5138.43   66.920  3.9443 73.751  3.6188 -6.830452      5.352889  
1 1 1 5   -10 25 o 67.830  3.7030 44558.57   4832.28   44558.57   4832.28   0.0000     0.0000    67.830  3.7030 ?       ?      0.000000       3.702998  
1 1 1 5   -10 26 o 36.087  2.1495 12619.23   1491.23   0.0000     0.0000    12619.23   1491.23   ?       ?      36.087  2.1495 0.000000       2.149519  
1 1 1 5   -10 27 o 67.508  2.4458 44064.01   3183.43   41005.07   4187.60   48252.16   4899.94   65.080  3.3431 70.598  3.6059 -5.518188      4.917157  
1 1 1 5   -10 28 o 34.299  1.7249 11388.34   1138.89   10069.69   2038.05   11987.08   1373.32   32.120  3.3340 35.175  2.0303 -3.054604      3.903494  
1 1 1 5   -10 29 o 9.7505  2.7877 939.157    551.272   1053.40    752.608   806.903    809.758   10.526  3.3161 9.7931  3.4478 0.7329512      4.783674  
1 1 1 5   -9  0  o 119.082 3.5862 137052.30  8237.94   155296.59  11666.12  118907.30  11634.35  126.728 4.7753 110.836 5.4522 15.89246       7.247725  
1 1 1 5   -9  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -9  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -9  3  o 63.917  2.3991 39504.08   2956.09   30293.49   3851.89   52701.68   4610.82   55.896  3.5872 73.806  3.2428 -17.91013      4.835687  
1 1 1 5   -9  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -9  5  o 82.555  4.0495 65967.70   6436.40   65967.70   6436.40   0.0000     0.0000    82.555  4.0495 ?       ?      0.000000       4.049457  
1 1 1 5   -9  6  o 341.116 12.348 1125053.00 81208.77  0.0000     0.0000    1125053.00 81208.77  ?       ?      341.116 12.348 0.000000       12.34776  
1 1 1 5   -9  7  o 106.056 3.3851 108720.00  6924.36   104066.70  9792.25   113373.90  9792.80   103.698 4.9036 108.255 4.6953 -4.557014      6.789029  
1 1 1 5   -9  8  o 47.044  2.3091 21421.68   2091.47   20688.66   2964.42   22148.18   2951.21   46.167  3.3477 47.785  3.2168 -1.617977      4.642687  
1 1 1 5   -9  9  o 236.283 8.7830 539838.12  40007.91  0.0000     0.0000    539838.12  40007.91  ?       ?      236.283 8.7830 0.000000       8.782953  
1 1 1 5   -9  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -9  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -9  12 o 194.751 5.2360 366498.50  19675.06  381799.81  27806.95  351158.00  27842.55  198.714 7.2581 190.550 7.5812 8.164459       10.49550  
1 1 1 5   -9  13 o 107.043 3.3177 110747.50  6850.12   119739.20  9672.74   101700.50  9702.39   111.266 4.5109 102.509 4.9153 8.756584       6.671460  
1 1 1 5   -9  14 o 150.072 4.2198 217640.30  12217.80  208393.80  17258.15  226930.70  17299.08  146.780 6.1016 153.190 5.8582 -6.409424      8.458628  
1 1 1 5   -9  15 o 257.751 6.7086 641940.81  33365.20  622207.50  47162.09  661713.38  47208.97  253.661 9.6450 261.612 9.3592 -7.950592      13.43949  
1 1 1 5   -9  16 o 147.144 4.6552 209274.80  13211.91  214132.00  18683.69  204416.80  18685.24  148.773 6.5187 145.345 6.6747 3.427795       9.329798  
1 1 1 5   -9  17 o 226.891 8.4796 497782.19  37089.81  0.0000     0.0000    497782.19  37089.81  ?       ?      226.891 8.4796 0.000000       8.479554  
1 1 1 5   -9  18 o 120.377 3.7071 140054.00  8607.65   140422.30  12577.72  139729.59  11805.09  120.470 5.4201 120.186 5.0977 0.2839813      7.440688  
1 1 1 5   -9  19 o 63.544  2.5438 39051.59   3115.33   34765.79   4389.66   43400.75   4421.99   59.882  3.8157 66.954  3.4313 -7.072407      5.131584  
1 1 1 5   -9  20 o 155.477 4.3442 233597.80  13030.98  239091.00  18407.06  228078.80  18450.18  157.238 6.0732 153.562 6.2343 3.675766       8.703447  
1 1 1 5   -9  21 o 85.987  4.1240 71559.29   6828.40   71559.29   6828.40   0.0000     0.0000    85.987  4.1240 ?       ?      0.000000       4.124039  
1 1 1 5   -9  22 f 110.212 3.3805 117398.30  7186.71   113178.90  10138.99  121658.80  10188.26  108.154 4.8667 112.147 4.7147 -3.992912      6.775916  
1 1 1 5   -9  23 o 75.408  3.8650 55051.56   5609.69   55051.56   5609.69   0.0000     0.0000    75.408  3.8650 ?       ?      0.000000       3.864964  
1 1 1 5   -9  24 o 110.185 4.9869 117472.30  10584.07  117472.30  10584.07  0.0000     0.0000    110.185 4.9869 ?       ?      0.000000       4.986855  
1 1 1 5   -9  25 o 77.375  3.9084 57956.93   5821.26   57956.93   5821.26   0.0000     0.0000    77.375  3.9084 ?       ?      0.000000       3.908377  
1 1 1 5   -9  26 o 40.346  2.2882 15768.89   1775.56   15116.23   2483.47   16451.35   2539.52   39.429  3.2915 41.150  3.2212 -1.721596      4.605440  
1 1 1 5   -9  27 o 86.165  2.8486 71768.38   4733.61   66956.55   6831.93   76211.16   6564.73   83.162  4.2682 88.757  3.8389 -5.595108      5.740638  
1 1 1 5   -9  28 o 42.643  2.3110 17610.15   1896.04   16529.85   2653.25   18737.55   2710.47   41.238  3.3607 43.933  3.2169 -2.695499      4.652187  
1 1 1 5   -9  29 o 48.747  2.3779 23000.22   2231.79   22501.82   3123.77   23519.88   3189.73   48.155  3.3805 49.238  3.3749 -1.082939      4.776744  
1 1 1 5   -8  0  o 177.010 4.8497 302774.81  16562.64  296602.09  23424.30  308946.31  23421.91  175.124 6.9399 178.742 6.7976 -3.618149      9.714393  
1 1 1 5   -8  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -8  2  o 145.668 5.8750 205226.30  16493.48  0.0000     0.0000    205226.30  16493.48  ?       ?      145.668 5.8750 0.000000       5.875039  
1 1 1 5   -8  3  o 205.839 5.5013 409416.09  21849.25  399256.91  30893.65  419582.81  30905.37  203.189 7.8880 208.311 7.6955 -5.122711      11.02005  
1 1 1 5   -8  4  o 225.070 5.9465 489482.50  25824.10  488484.91  36521.61  490480.09  36519.98  224.761 8.4289 225.221 8.4112 -0.4598236     11.90772  
1 1 1 5   -8  5  o 273.693 10.051 724291.12  53036.69  724291.12  53036.69  0.0000     0.0000    273.693 10.051 ?       ?      0.000000       10.05127  
1 1 1 5   -8  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -8  7  o 54.879  2.4061 29136.63   2543.86   28441.54   3601.68   29828.54   3593.46   54.162  3.4615 55.477  3.3699 -1.315823      4.830967  
1 1 1 5   -8  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -8  9  o 226.725 5.9773 496708.41  26149.22  489032.00  36989.83  504377.09  36971.32  224.883 8.5327 228.394 8.3964 -3.511017      11.97101  
1 1 1 5   -8  10 o 55.815  3.4476 30196.60   3698.09   0.0000     0.0000    30196.60   3698.09   ?       ?      55.815  3.4476 0.000000       3.447624  
1 1 1 5   -8  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -8  12 o 127.283 3.8577 156580.91  9471.78   167197.30  12891.95  144128.59  13962.20  131.489 5.0865 122.028 5.9425 9.460793       7.822152  
1 1 1 5   -8  13 o 241.702 8.9624 564882.12  41762.11  564882.12  41762.11  0.0000     0.0000    241.702 8.9624 ?       ?      0.000000       8.962410  
1 1 1 5   -8  14 o 128.063 5.7607 158680.50  14210.62  158680.50  14210.62  0.0000     0.0000    128.063 5.7607 ?       ?      0.000000       5.760677  
1 1 1 5   -8  15 o 169.988 6.6025 279443.31  21633.78  279443.31  21633.78  0.0000     0.0000    169.988 6.6025 ?       ?      0.000000       6.602519  
1 1 1 5   -8  16 o 196.395 5.2729 372710.81  19981.12  381993.81  28229.13  363390.31  28286.08  198.761 7.3670 193.846 7.5705 4.914993       10.56336  
1 1 1 5   -8  17 o 77.429  2.7645 57963.70   4127.15   58159.28   5815.38   57765.23   5858.20   77.511  3.8975 77.245  3.9401 0.2658463      5.542048  
1 1 1 5   -8  18 o 86.630  2.9265 72548.75   4889.10   72265.95   6892.37   72835.17   6936.30   86.411  4.1423 86.751  4.1523 -0.3399506     5.865129  
1 1 1 5   -8  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -8  20 o 98.535  3.1505 93847.71   5987.52   96339.04   8446.56   91331.38   8488.86   99.789  4.3937 97.149  4.5372 2.639839       6.315917  
1 1 1 5   -8  21 o 120.759 3.5985 140937.70  8382.67   147629.59  11831.14  134191.80  11878.79  123.548 4.9688 117.770 5.2359 5.778160       7.218288  
1 1 1 5   -8  22 o 49.343  3.3511 23618.74   3174.42   0.0000     0.0000    23618.74   3174.42   ?       ?      49.343  3.3511 0.000000       3.351122  
1 1 1 5   -8  23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -8  24 o 67.768  2.6167 44411.63   3418.16   48412.21   4801.52   40300.93   4867.15   70.719  3.5268 64.484  3.9269 6.235062       5.278203  
1 1 1 5   -8  25 o 36.329  2.2273 12791.60   1555.12   11724.60   2175.09   13907.40   2224.28   34.690  3.2858 37.827  3.0712 -3.136082      4.497689  
1 1 1 5   -8  26 o 26.162  1.7276 6637.86    867.946   6656.09    1567.32   6629.80    1042.37   26.062  3.1798 26.120  2.0837 -0.5823517E-01 3.801695  
1 1 1 5   -8  27 o 85.576  2.9265 70796.83   4829.39   70069.63   6784.00   71544.00   6876.51   85.085  4.1411 85.977  4.1538 -0.8919830     5.865352  
1 1 1 5   -8  28 f 65.720  2.3823 41760.83   3018.63   42884.18   4630.42   40930.57   3980.82   66.544  3.6167 65.029  3.1795 1.515121       4.815597  
1 1 1 5   -8  29 o 49.200  2.3835 23428.30   2257.90   22785.12   3154.94   24103.62   3232.79   48.458  3.3927 49.848  3.3781 -1.390003      4.787727  
1 1 1 5   -7  0  o 61.004  2.5282 35997.01   2972.09   32704.46   4198.56   39304.09   4207.80   58.076  3.7638 63.707  3.4328 -5.631756      5.094088  
1 1 1 5   -7  1  o 109.133 4.8177 115228.20  10128.70  115228.20  10128.70  0.0000     0.0000    109.133 4.8177 ?       ?      0.000000       4.817690  
1 1 1 5   -7  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -7  3  o 100.900 3.2140 98406.37   6254.72   84678.04   8848.49   112116.20  8842.53   93.516  4.9168 107.670 4.2610 -14.15392      6.506219  
1 1 1 5   -7  4  o 85.501  2.9180 70672.04   4811.21   71964.06   6796.60   69374.31   6811.59   86.232  4.0929 84.659  4.1792 1.573601       5.849589  
1 1 1 5   -7  5  o 246.510 6.4496 587171.00  30677.88  587034.00  43380.55  587308.12  43389.58  246.396 9.1324 246.454 9.1321 -0.5760193E-01 12.91496  
1 1 1 5   -7  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -7  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -7  8  o 266.509 6.9231 686302.62  35602.14  646467.12  50357.03  726112.88  50341.04  258.548 10.105 274.056 9.5261 -15.50803      13.88711  
1 1 1 5   -7  9  o 77.592  2.7597 58207.40   4128.69   48115.17   5841.21   68283.31   5836.49   70.458  4.3135 84.015  3.6056 -13.55744      5.621978  
1 1 1 5   -7  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -7  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -7  12 o 130.687 5.3809 165196.50  13551.38  165196.50  13551.38  0.0000     0.0000    130.687 5.3809 ?       ?      0.000000       5.380854  
1 1 1 5   -7  13 o 115.014 3.4822 127849.10  7725.70   141376.00  10902.17  114204.30  10949.56  120.910 4.6778 108.627 5.2349 12.28330       7.020398  
1 1 1 5   -7  14 o 155.036 4.3331 232276.50  12960.96  233479.50  18301.43  231066.00  18357.82  155.378 6.1110 154.569 6.1623 0.8084259      8.678594  
1 1 1 5   -7  15 o 44.981  2.3036 19588.60   1994.43   20796.29   2811.02   18364.41   2830.17   46.300  3.1628 43.478  3.3976 2.822426       4.641879  
1 1 1 5   -7  16 o 90.272  2.9926 78774.57   5209.89   80471.81   7343.53   77054.62   7392.50   91.194  4.1809 89.227  4.3028 1.967216       5.999459  
1 1 1 5   -7  17 o 22.808  2.2541 5072.07    979.888   4800.98    1388.52   5341.02    1383.04   22.045  3.3681 23.307  3.1535 -1.261562      4.613981  
1 1 1 5   -7  18 o 191.341 5.1529 353778.91  19023.83  348387.31  26870.42  359197.41  26937.23  189.804 7.3444 192.735 7.2500 -2.930161      10.32005  
1 1 1 5   -7  19 f 252.220 9.3148 615109.12  45293.77  615109.12  45293.77  0.0000     0.0000    252.220 9.3148 ?       ?      0.000000       9.314836  
1 1 1 5   -7  20 o 54.959  2.4266 29223.22   2569.19   32422.73   3616.18   25962.10   3650.83   57.855  3.2496 51.722  3.6790 6.133144       4.908669  
1 1 1 5   -7  21 o 70.439  2.6467 47978.17   3593.99   46523.37   5065.28   49453.13   5100.24   69.308  3.7989 71.468  3.7080 -2.160118      5.308511  
1 1 1 5   -7  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -7  23 o 99.294  3.1721 95299.39   6075.00   101333.00  8556.51   89166.48   8626.61   102.350 4.3388 95.982  4.6680 6.367912       6.372975  
1 1 1 5   -7  24 o 123.222 3.6474 146742.80  8670.08   135829.00  12212.40  157833.41  12310.88  118.482 5.3511 127.752 4.9996 -9.269478      7.323208  
1 1 1 5   -7  25 o 40.729  1.7564 16047.47   1378.25   14780.35   2445.70   16637.15   1668.41   38.986  3.2787 41.456  2.0907 -2.469761      3.888546  
1 1 1 5   -7  26 o 36.205  2.2448 12705.55   1561.84   13351.64   2197.23   12045.71   2220.51   37.056  3.0987 35.164  3.3087 1.891308       4.533146  
1 1 1 5   -7  27 o 52.211  2.4121 26378.10   2425.53   27966.12   3396.55   24725.53   3464.89   53.716  3.2900 50.476  3.5777 3.239971       4.860415  
1 1 1 5   -7  28 o 51.193  2.3993 25361.41   2365.42   24319.75   3308.97   26450.00   3382.68   50.067  3.4432 52.229  3.3717 -2.161369      4.819108  
1 1 1 5   -7  29 o 12.599  2.6732 1591.31    630.268   1761.13    843.160   1376.26    948.836   13.246  3.3066 11.979  3.7159 1.267011       4.974032  
1 1 1 5   -6  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -6  1  o 103.188 3.2712 102918.00  6510.60   106627.40  9220.00   99228.85   9194.81   104.985 4.5584 101.263 4.7147 3.722054       6.558030  
1 1 1 5   -6  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -6  3  o 46.115  2.3167 20586.06   2056.56   20716.14   2903.48   20455.10   2913.36   46.203  3.2753 45.907  3.3084 0.2958527      4.655386  
1 1 1 5   -6  4  o 158.298 6.2543 242340.50  19082.20  242340.50  19082.20  0.0000     0.0000    158.298 6.2543 ?       ?      0.000000       6.254316  
1 1 1 5   -6  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -6  6  o 202.831 5.4209 397538.09  21214.96  376107.19  29993.44  418994.91  30011.53  197.201 7.8916 208.173 7.4772 -10.97234      10.87136  
1 1 1 5   -6  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -6  8  o 184.414 4.9944 328627.81  17770.84  295388.09  25130.10  361876.31  25133.44  174.743 7.4639 193.471 6.7370 -18.72810      10.05471  
1 1 1 5   -6  9  o 234.739 6.1657 532439.12  27926.91  522922.59  39496.96  541953.31  39492.27  232.545 8.8108 236.751 8.6521 -4.205505      12.34862  
1 1 1 5   -6  10 o 149.632 4.2118 216369.00  12158.71  224217.80  17190.96  208512.80  17199.06  152.270 5.8569 146.823 6.0788 5.446747       8.441294  
1 1 1 5   -6  11 o 226.555 8.4665 496310.50  36978.05  0.0000     0.0000    496310.50  36978.05  ?       ?      226.555 8.4665 0.000000       8.466525  
1 1 1 5   -6  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -6  13 o 99.714  3.1736 96106.16   6103.49   99531.32   8605.60   92639.24   8657.91   101.431 4.4037 97.841  4.5949 3.590462       6.364419  
1 1 1 5   -6  14 o 172.288 4.7215 286838.69  15694.92  291959.59  22164.13  281688.31  22227.94  173.759 6.6171 170.665 6.7575 3.093842       9.457783  
1 1 1 5   -6  15 o 65.599  2.5700 41615.91   3249.49   42591.48   4574.98   40622.67   4616.23   66.317  3.5855 64.755  3.7068 1.562325       5.157171  
1 1 1 5   -6  16 o 125.079 3.6860 151196.91  8893.84   153503.80  12546.41  148866.59  12609.40  125.978 5.1679 124.053 5.2753 1.925201       7.384915  
1 1 1 5   -6  17 o 215.440 5.7155 448493.81  23759.02  452239.00  33562.15  444731.31  33638.65  216.264 8.0500 214.455 8.1369 1.808426       11.44605  
1 1 1 5   -6  18 o 140.992 4.0258 192105.59  10950.41  192935.59  15453.52  191268.50  15519.13  141.239 5.6771 140.625 5.7264 0.6145325      8.063608  
1 1 1 5   -6  19 o 179.977 4.8906 313005.81  16982.61  300705.69  23983.94  325373.91  24050.28  176.329 7.0574 183.440 6.8006 -7.110825      9.800804  
1 1 1 5   -6  20 o 77.614  3.9075 58314.95   5838.04   58314.95   5838.04   0.0000     0.0000    77.614  3.9075 ?       ?      0.000000       3.907473  
1 1 1 5   -6  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -6  22 o 53.485  3.4255 27736.08   3519.61   0.0000     0.0000    27736.08   3519.61   ?       ?      53.485  3.4255 0.000000       3.425470  
1 1 1 5   -6  23 o 141.629 4.0570 193846.91  11085.04  215456.09  15633.08  171995.20  15720.53  149.277 5.4318 133.322 6.1221 15.95503       8.184404  
1 1 1 5   -6  24 o 135.754 4.0851 178114.09  10697.69  169572.00  15843.01  185272.59  14503.25  132.373 6.2147 138.411 5.4364 -6.038208      8.256953  
1 1 1 5   -6  25 o 68.963  2.6321 45989.50   3499.01   42984.33   4906.59   49099.20   4991.20   66.610  3.8304 71.215  3.6412 -4.604988      5.284958  
1 1 1 5   -6  26 o 14.888  2.3443 2192.48    651.767   2584.35    910.661   1780.94    933.229   16.095  3.0411 13.350  3.5562 2.745805       4.679208  
1 1 1 5   -6  27 o 53.119  2.0964 27288.33   2146.37   28394.36   3483.84   26611.67   2724.95   54.124  3.3495 52.428  2.7004 1.695820       4.302473  
1 1 1 5   -6  28 o 30.373  2.2439 8956.60    1306.91   8505.98    1807.82   9449.93    1891.52   29.504  3.2253 31.120  3.1925 -1.615973      4.538133  
1 1 1 5   -5  0  o 83.571  2.9121 67521.56   4692.84   64112.27   6612.98   70980.16   6660.62   81.374  4.2225 85.642  4.0385 -4.267685      5.842876  
1 1 1 5   -5  1  f 151.145 4.2714 220765.59  12455.48  207068.59  17609.99  234477.20  17619.43  146.306 6.2470 155.719 5.8695 -9.413300      8.571757  
1 1 1 5   -5  2  o 136.822 5.6085 181067.50  14788.03  0.0000     0.0000    181067.50  14788.03  ?       ?      136.822 5.6085 0.000000       5.608496  
1 1 1 5   -5  3  o 117.370 5.0234 133263.00  11359.93  133263.00  11359.93  0.0000     0.0000    117.370 5.0234 ?       ?      0.000000       5.023358  
1 1 1 5   -5  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -5  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -5  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -5  7  o 105.075 4.6481 106817.80  9408.58   0.0000     0.0000    106817.80  9408.58   ?       ?      105.075 4.6481 0.000000       4.648071  
1 1 1 5   -5  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -5  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -5  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -5  11 o 149.109 4.2022 214857.30  12088.68  214245.41  17078.79  215471.70  17113.23  148.836 5.9538 149.262 5.9487 -0.4262390     8.416358  
1 1 1 5   -5  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -5  13 o 166.532 6.4934 268198.19  20843.21  268198.19  20843.21  0.0000     0.0000    166.532 6.4934 ?       ?      0.000000       6.493365  
1 1 1 5   -5  14 o 135.465 5.5470 177493.59  14480.83  0.0000     0.0000    177493.59  14480.83  ?       ?      135.465 5.5470 0.000000       5.546968  
1 1 1 5   -5  15 o 243.555 6.3730 573179.12  29950.04  562012.69  42320.09  584383.19  42391.52  241.081 9.1061 245.845 8.9436 -4.763916      12.76361  
1 1 1 5   -5  16 o 272.985 10.016 720547.31  52714.67  720547.31  52714.67  0.0000     0.0000    272.985 10.016 ?       ?      0.000000       10.01612  
1 1 1 5   -5  17 o 169.878 6.5984 279078.59  21606.03  279078.59  21606.03  0.0000     0.0000    169.878 6.5984 ?       ?      0.000000       6.598359  
1 1 1 5   -5  18 o 32.660  1.6620 10326.31   1044.82   9525.56    1923.22   10661.59   1244.48   31.241  3.2344 33.171  1.9513 -1.929804      3.777386  
1 1 1 5   -5  19 o 112.942 4.8516 123398.10  10557.27  123398.10  10557.27  0.0000     0.0000    112.942 4.8516 ?       ?      0.000000       4.851566  
1 1 1 5   -5  20 o 32.317  3.1535 10180.87   1943.16   0.0000     0.0000    10180.87   1943.16   ?       ?      32.317  3.1535 0.000000       3.153534  
1 1 1 5   -5  21 o 145.951 4.1337 205856.00  11639.62  205549.20  16429.18  206165.30  16492.82  145.784 5.8474 146.002 5.8613 -0.2181396     8.279243  
1 1 1 5   -5  22 o 48.592  2.3360 22852.04   2185.69   22644.71   3068.11   23065.68   3114.48   48.313  3.3083 48.761  3.3273 -0.4478035     4.692080  
1 1 1 5   -5  23 o 70.799  2.6627 48469.51   3634.10   51934.00   5103.03   44904.44   5176.56   73.248  3.6187 68.079  3.9543 5.169113       5.360163  
1 1 1 5   -5  24 o 84.712  2.9047 69373.86   4745.01   73130.42   6665.41   65513.98   6756.44   86.935  3.9807 82.259  4.2677 4.675941       5.836001  
1 1 1 5   -5  25 o 38.587  2.2431 14426.25   1664.38   14248.13   2326.39   14613.02   2382.17   38.282  3.1753 38.769  3.2104 -0.4875298     4.515468  
1 1 1 5   -5  26 o 34.303  2.2104 11409.40   1456.48   10587.53   2034.33   12273.71   2086.20   32.954  3.2383 35.520  3.0714 -2.565613      4.463238  
1 1 1 5   -5  27 o 12.840  2.4561 1645.49    586.836   2056.33    826.539   1227.88    833.326   14.319  3.0805 11.295  3.4787 3.024158       4.646604  
1 1 1 5   -5  28 o 48.575  1.9972 22822.68   1869.54   22126.37   2303.99   24164.93   3198.86   47.804  2.5044 49.914  3.3377 -2.110668      4.172798  
1 1 1 5   -4  0  o 60.111  2.5259 34952.61   2925.75   33613.48   4138.46   36290.68   4136.81   58.887  3.6571 61.204  3.5147 -2.317204      5.072193  
1 1 1 5   -4  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -4  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -4  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -4  4  o 71.492  2.6796 49423.02   3693.15   48476.51   5215.09   50375.22   5230.74   70.751  3.8311 72.130  3.7681 -1.379562      5.373659  
1 1 1 5   -4  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -4  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -4  7  o 97.438  3.1280 91771.45   5878.52   90523.87   8301.54   93026.23   8325.48   96.721  4.4563 98.054  4.4078 -1.332710      6.268006  
1 1 1 5   -4  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -4  9  o 235.780 8.7662 537542.88  39846.74  537542.88  39846.74  0.0000     0.0000    235.780 8.7662 ?       ?      0.000000       8.766236  
1 1 1 5   -4  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -4  11 o 254.886 9.4163 628179.62  46271.02  0.0000     0.0000    628179.62  46271.02  ?       ?      254.886 9.4163 0.000000       9.416307  
1 1 1 5   -4  12 f 127.138 5.2980 156352.80  12979.63  0.0000     0.0000    156352.80  12979.63  ?       ?      127.138 5.2980 0.000000       5.297964  
1 1 1 5   -4  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -4  14 o 154.559 4.3230 230847.50  12890.73  227997.70  18196.16  233718.91  18264.54  153.538 6.1491 155.458 6.0955 -1.919601      8.658314  
1 1 1 5   -4  15 o 147.250 4.1622 209535.00  11824.16  208234.20  16689.33  210846.00  16754.64  146.732 5.9016 147.652 5.8876 -0.9193878     8.336247  
1 1 1 5   -4  16 o 68.257  2.6137 45054.10   3438.95   45359.24   4838.59   44742.61   4888.62   68.440  3.6743 67.968  3.7388 0.4716568      5.242032  
1 1 1 5   -4  17 o 106.091 3.2980 108786.40  6748.78   109872.80  9515.75   107687.00  9572.94   106.570 4.6347 105.499 4.7105 1.070717       6.608212  
1 1 1 5   -4  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -4  19 o 274.327 7.1036 727156.88  37602.22  702316.00  53146.82  752055.31  53208.38  269.497 10.230 278.902 9.8943 -9.405304      14.23217  
1 1 1 5   -4  20 o 120.575 3.5891 140507.20  8348.17   136842.59  11777.93  144206.91  11834.46  118.934 5.1400 122.103 5.0295 -3.168755      7.191318  
1 1 1 5   -4  21 o 29.347  2.1704 8361.89    1221.41   9474.86    1714.71   7215.51    1740.25   31.192  2.8790 27.124  3.3964 4.067741       4.452454  
1 1 1 5   -4  22 o 136.292 3.9352 179514.50  10346.96  192063.59  14590.14  166817.50  14675.87  140.931 5.3705 131.310 5.8016 9.621445       7.905795  
1 1 1 5   -4  23 f 9.3152  2.2710 871.518    404.795   865.511    632.073   875.695    527.062   9.5688  3.0420 9.4321  2.7349 0.1367178      4.090662  
1 1 1 5   -4  24 o 121.387 3.6244 142406.00  8486.88   151791.50  11950.35  132855.59  12054.86  125.281 4.9490 117.176 5.3412 8.104797       7.281561  
1 1 1 5   -4  25 o 20.038  2.2072 3924.02    839.982   4663.49    1171.30   3141.06    1205.25   21.791  2.8517 17.711  3.6453 4.079872       4.628228  
1 1 1 5   -4  26 o 44.218  2.2943 18930.35   1952.51   20982.78   2725.20   16765.58   2798.79   46.516  3.0505 41.519  3.5238 4.996334       4.660753  
1 1 1 5   -4  27 o 50.098  2.3669 24289.34   2283.52   23857.23   3195.65   24740.20   3264.22   49.593  3.3564 50.506  3.3659 -0.9128838     4.753384  
1 1 1 5   -4  28 o 35.222  2.2496 12028.22   1522.20   11838.08   2107.94   12235.43   2200.49   34.871  3.1646 35.448  3.2505 -0.5773697     4.536591  
1 1 1 5   -3  0  o 99.804  4.5346 96380.97   8717.37   0.0000     0.0000    96380.97   8717.37   ?       ?      99.804  4.5346 0.000000       4.534649  
1 1 1 5   -3  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -3  2  o 100.927 3.2258 98459.13   6279.45   99363.52   8876.13   97552.97   8884.84   101.339 4.5470 100.408 4.5942 0.9315414      6.463857  
1 1 1 5   -3  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -3  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -3  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -3  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -3  7  o 162.313 4.5005 254587.91  14093.63  259012.70  19921.91  250154.59  19940.90  163.658 6.3151 160.826 6.4333 2.831772       9.014872  
1 1 1 5   -3  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -3  9  o 215.460 5.7125 448576.31  23748.69  437087.09  33575.15  460080.00  33596.29  212.599 8.1929 218.135 7.9886 -5.535889      11.44298  
1 1 1 5   -3  10 o 234.875 8.7350 533426.62  39552.39  533426.62  39552.39  0.0000     0.0000    234.875 8.7350 ?       ?      0.000000       8.735002  
1 1 1 5   -3  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -3  12 o 109.714 3.4205 116344.00  7238.54   105004.40  10409.02  126963.10  10072.93  104.151 5.1914 114.576 4.5614 -10.42497      6.910674  
1 1 1 5   -3  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -3  14 f 135.210 5.5153 176822.41  14371.11  176822.41  14371.11  0.0000     0.0000    135.210 5.5153 ?       ?      0.000000       5.515254  
1 1 1 5   -3  15 o 102.631 3.2304 101808.70  6394.66   103461.70  9012.75   100133.10  9074.38   103.413 4.5238 101.728 4.6311 1.685173       6.473981  
1 1 1 5   -3  16 o 131.931 3.8346 168214.00  9759.79   174114.30  13768.87  162255.91  13836.22  134.176 5.3242 129.510 5.5449 4.666428       7.687191  
1 1 1 5   -3  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -3  18 o 129.182 3.7684 161276.70  9391.31   153400.50  13249.75  169228.41  13313.10  125.923 5.4614 132.281 5.2216 -6.358284      7.555959  
1 1 1 5   -3  19 o 53.772  2.3953 27975.37   2481.12   25341.64   3487.71   30673.91   3530.36   51.106  3.5560 56.267  3.2629 -5.161629      4.826112  
1 1 1 5   -3  20 o 40.902  2.2498 16203.38   1770.32   19657.65   2487.96   12660.79   2519.57   45.028  2.8761 36.023  3.6730 9.004501       4.665112  
1 1 1 5   -3  21 o 195.606 5.2530 369722.19  19825.56  364361.50  27997.89  375113.31  28077.42  194.108 7.4828 196.959 7.3948 -2.850647      10.52023  
1 1 1 5   -3  22 o 32.370  2.1918 10164.42   1362.09   12233.84   1906.33   8006.05    1946.87   35.484  2.8047 28.568  3.6093 6.916042       4.570886  
1 1 1 5   -3  23 o 19.879  2.2000 3862.49    830.455   5020.53    1159.79   2644.00    1189.67   22.641  2.7060 16.223  3.8546 6.418406       4.709576  
1 1 1 5   -3  24 o 69.421  2.6433 46603.02   3537.34   51532.49   4964.49   41519.39   5041.52   72.968  3.5335 65.450  4.0078 7.517448       5.343046  
1 1 1 5   -3  25 o 58.605  2.4797 33223.24   2800.16   36961.16   3925.66   29351.51   3995.30   61.781  3.3022 55.003  3.7843 6.777340       5.022524  
1 1 1 5   -3  26 o 30.179  2.1907 8840.73    1268.08   9566.18    1770.18   8076.04    1817.43   31.336  2.9602 28.727  3.3381 2.608900       4.461567  
1 1 1 5   -3  27 o 62.970  2.5434 38351.07   3086.57   36722.95   4327.72   40036.63   4403.41   61.561  3.6567 64.293  3.5604 -2.732277      5.103674  
1 1 1 5   -2  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -2  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -2  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -2  3  f 122.022 3.6486 143900.09  8588.14   146386.70  12162.53  141427.41  12128.46  123.019 5.1307 120.911 5.2063 2.108696       7.309555  
1 1 1 5   -2  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -2  5  o 91.565  3.0387 81046.50   5365.89   78054.80   7585.86   84042.41   7591.18   89.801  4.3874 93.197  4.2287 -3.395958      6.093568  
1 1 1 5   -2  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -2  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -2  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -2  9  o 180.692 4.9099 315498.19  17117.31  288061.81  24200.29  342967.31  24214.79  172.567 7.2780 188.345 6.6678 -15.77844      9.870575  
1 1 1 5   -2  10 o 92.779  3.0343 83207.73   5429.44   74718.77   7667.75   91743.98   7689.07   87.849  4.5350 97.388  4.0974 -9.538818      6.111854  
1 1 1 5   -2  11 o 82.623  2.8534 65996.63   4546.14   70689.96   6407.73   61239.81   6450.91   85.473  3.8921 79.526  4.2154 5.947296       5.737429  
1 1 1 5   -2  12 o 135.754 3.9104 178101.50  10241.33  168970.70  14447.35  187324.09  14519.76  132.162 5.6737 139.177 5.4124 -7.015594      7.841221  
1 1 1 5   -2  13 o 23.230  1.7785 5241.20    791.811   0.0000     0.0000    5241.20    791.811   ?       ?      23.230  1.7785 0.000000       1.778529  
1 1 1 5   -2  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -2  15 o 46.825  3.2575 21274.11   2927.33   21274.11   2927.33   0.0000     0.0000    46.825  3.2575 ?       ?      0.000000       3.257477  
1 1 1 5   -2  16 o 312.586 11.380 944746.81  68580.83  0.0000     0.0000    944746.81  68580.83  ?       ?      312.586 11.380 0.000000       11.37963  
1 1 1 5   -2  17 o 144.172 4.0990 200868.80  11401.03  210930.91  16091.25  190725.70  16155.92  147.691 5.6521 140.415 5.9715 7.275833       8.222217  
1 1 1 5   -2  18 o 105.301 3.2808 107173.20  6663.68   110683.40  9398.45   103624.80  9449.49   106.966 4.5601 103.485 4.7409 3.481491       6.578033  
1 1 1 5   -2  19 o 161.447 4.4743 251878.20  13936.94  248376.80  19682.08  255399.50  19737.67  160.255 6.3723 162.512 6.3009 -2.256088      8.961473  
1 1 1 5   -2  20 o 59.273  2.4736 33983.75   2825.33   37240.08   3975.13   30659.38   4016.44   62.013  3.3315 56.226  3.7199 5.787041       4.993620  
1 1 1 5   -2  21 o 35.944  2.2033 12522.49   1522.08   10303.43   2131.34   14832.11   2174.40   32.483  3.4503 39.085  2.9014 -6.601925      4.508068  
1 1 1 5   -2  22 o 30.523  2.1921 9042.54    1283.57   10242.69   1803.63   7810.99    1827.08   32.439  2.9099 28.235  3.4203 4.203669       4.490719  
1 1 1 5   -2  23 o 51.497  2.3741 25662.15   2354.79   23346.20   3298.44   28069.42   3362.85   49.046  3.5055 53.818  3.2507 -4.772022      4.780769  
1 1 1 5   -2  24 o 47.795  2.3385 22111.05   2151.93   25519.13   3016.23   18577.88   3071.08   51.317  3.0573 43.709  3.6722 7.608284       4.778288  
1 1 1 5   -2  25 o 15.213  2.3458 2287.27    667.072   2628.84    910.620   1891.72    979.955   16.240  3.0144 13.753  3.6351 2.487026       4.722388  
1 1 1 5   -2  26 o 6.6177  2.3060 375.145    361.643   525.031    492.263   199.393    533.049   7.7825  2.6916 6.7214  2.6962 1.061117       3.809741  
1 1 1 5   -2  27 o 38.399  2.2734 14287.91   1678.37   16360.65   2351.54   12135.63   2396.23   41.054  2.9864 35.271  3.5668 5.782547       4.651955  
1 1 1 5   -1  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -1  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -1  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -1  3  o 38.393  2.2443 14282.18   1656.78   13597.33   2342.08   14968.13   2343.99   37.382  3.2773 39.248  3.1181 -1.865860      4.523647  
1 1 1 5   -1  4  o 111.919 3.4453 121065.40  7437.68   122097.20  10540.98  120042.40  10496.10  112.343 4.8701 111.391 4.8911 0.9520569      6.902256  
1 1 1 5   -1  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -1  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -1  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -1  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -1  9  o 137.489 3.9541 182682.00  10488.13  176637.09  14835.64  188721.70  14829.27  135.131 5.6977 139.693 5.5077 -4.561600      7.924510  
1 1 1 5   -1  10 o 200.322 7.5979 388045.31  29340.41  388045.31  29340.41  0.0000     0.0000    200.322 7.5979 ?       ?      0.000000       7.597927  
1 1 1 5   -1  11 o 79.380  2.7956 60920.15   4279.01   53331.26   6034.17   68596.57   6068.86   74.197  4.2287 84.202  3.7415 -10.00504      5.646238  
1 1 1 5   -1  12 o 230.187 6.0662 511991.59  26943.05  521189.50  38069.05  502760.69  38137.48  232.170 8.5049 228.017 8.6766 4.153702       12.14977  
1 1 1 5   -1  13 o 113.142 3.4443 123723.10  7517.07   124492.30  10598.17  122944.40  10663.61  113.442 4.8487 112.731 4.9099 0.7113953      6.900550  
1 1 1 5   -1  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -1  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   -1  16 f 159.781 4.4422 246710.80  13693.92  251518.09  19335.41  241872.80  19396.99  161.273 6.2198 158.140 6.3643 3.132950       8.898888  
1 1 1 5   -1  17 o 242.590 6.3578 568646.38  29760.30  587631.12  42059.07  549610.38  42115.83  246.532 8.8483 238.400 9.1647 8.131439       12.73911  
1 1 1 5   -1  18 o 86.148  2.9150 71744.45   4842.65   73681.55   6829.50   69785.59   6867.74   87.259  4.0639 84.909  4.2013 2.350098       5.845192  
1 1 1 5   -1  19 o 153.609 4.3053 228020.91  12759.22  240576.80  18021.86  215402.50  18066.76  157.732 5.9268 149.225 6.2832 8.507538       8.637490  
1 1 1 5   -1  20 o 18.245  2.1904 3260.68    756.385   2256.23    1060.78   4299.58    1078.82   14.990  3.6897 20.924  2.7352 -5.934243      4.592945  
1 1 1 5   -1  21 f 37.474  2.2246 13607.81   1602.73   15578.88   2247.64   11568.76   2286.07   40.060  2.9254 34.437  3.4853 5.622803       4.550330  
1 1 1 5   -1  22 o 31.783  2.1955 9800.67    1339.31   10375.51   1884.18   9213.58    1904.13   32.640  3.0235 30.717  3.2595 1.922667       4.445894  
1 1 1 5   -1  23 o 115.180 3.4995 128220.80  7775.19   143957.91  10958.99  112270.60  11032.94  122.012 4.6595 107.697 5.3211 14.31465       7.072861  
1 1 1 5   -1  24 o 51.650  2.3859 25814.91   2373.50   28934.21   3335.86   22616.71   3377.79   54.648  3.1745 48.259  3.6514 6.389362       4.838433  
1 1 1 5   -1  25 o 52.851  2.4015 27026.87   2444.66   25077.12   3435.28   29027.36   3479.69   50.839  3.5207 54.728  3.3077 -3.888962      4.830747  
1 1 1 5   -1  26 o 59.303  2.5060 34018.92   2863.55   37157.46   4028.68   30814.10   4071.00   61.941  3.3807 56.365  3.7614 5.575790       5.057412  
1 1 1 5   -1  27 o 21.579  2.2770 4546.56    934.640   4867.29    1308.89   4212.88    1335.06   22.233  3.1354 20.605  3.4788 1.627464       4.683233  
1 1 1 5   0   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   0   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   0   2  f 157.307 4.4128 239133.30  13392.60  250830.30  18948.17  227456.41  18931.83  161.057 6.1030 153.345 6.4069 7.711304       8.848490  
1 1 1 5   0   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   0   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   0   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   0   6  o 166.541 4.6208 268026.50  14847.30  252690.91  21024.66  283282.50  20969.96  161.628 6.7506 171.163 6.3549 -9.535431      9.271214  
1 1 1 5   0   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   0   8  o 224.944 5.9488 488935.31  25819.88  462725.19  36530.71  515099.81  36498.96  218.736 8.6650 230.819 8.2011 -12.08269      11.93059  
1 1 1 5   0   9  o 146.154 4.1478 206428.30  11695.61  189568.20  16552.47  223238.09  16527.74  139.980 6.1380 151.945 5.6423 -11.96461      8.337255  
1 1 1 5   0   10 o 135.090 3.9052 176363.09  10177.47  170460.59  14403.08  182249.30  14383.18  132.746 5.6311 137.275 5.4362 -4.529343      7.826930  
1 1 1 5   0   11 o 335.065 12.149 1085496.00 78484.73  0.0000     0.0000    1085496.00 78484.73  ?       ?      335.065 12.149 0.000000       12.14916  
1 1 1 5   0   12 o 196.902 5.2877 374640.41  20088.89  359944.19  28387.41  389383.50  28432.60  192.920 7.6344 200.677 7.3489 -7.756836      10.59674  
1 1 1 5   0   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   0   14 o 188.154 5.0828 342091.50  18452.08  321081.41  26072.37  363175.31  26118.07  182.200 7.4253 193.810 6.9895 -11.61038      10.19747  
1 1 1 5   0   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   0   16 o 252.859 6.6009 617808.38  32206.34  629139.88  45527.67  606457.88  45565.64  255.087 9.2572 250.433 9.4383 4.653381       13.22031  
1 1 1 5   0   17 o 103.093 3.2395 102728.50  6441.75   107016.30  9099.92   98421.62   9120.12   105.179 4.4903 100.850 4.6956 4.329338       6.497046  
1 1 1 5   0   18 o 100.690 3.1913 97995.34   6197.73   96826.38   8755.60   99169.29   8774.26   100.034 4.5440 101.242 4.4989 -1.207520      6.394405  
1 1 1 5   0   19 o 33.162  2.1816 10664.97   1389.41   7886.19    1957.23   13487.92   1972.72   28.343  3.6612 37.272  2.7602 -8.929127      4.585084  
1 1 1 5   0   20 o 44.606  2.2943 19263.13   1969.72   20912.73   2772.31   17581.49   2799.10   46.434  3.1095 42.532  3.4371 3.901890       4.634896  
1 1 1 5   0   21 f 84.649  2.9018 69270.63   4736.76   70112.74   6677.69   68417.78   6720.10   85.114  4.0743 84.073  4.1518 1.041275       5.817018  
1 1 1 5   0   22 o 8.2882  2.3848 677.529    402.198   999.515    565.057   346.882    572.606   10.036  2.8065 7.4082  2.8467 2.627495       3.997477  
1 1 1 5   0   23 o 133.497 3.8795 172230.70  9991.10   186409.59  14113.76  157988.09  14145.40  138.842 5.2733 127.783 5.7468 11.05898       7.799558  
1 1 1 5   0   24 o 30.024  2.1892 8750.46    1260.64   7354.94    1772.01   10180.55   1793.83   27.386  3.4252 32.340  2.9030 -4.954584      4.489944  
1 1 1 5   0   25 o 38.504  2.2719 14365.63   1681.85   16858.80   2370.42   11838.23   2386.64   41.679  2.9643 34.829  3.6001 6.850479       4.663491  
1 1 1 5   0   26 o 56.661  2.4829 31059.95   2710.32   33860.75   3830.85   28252.95   3835.09   59.121  3.3692 53.965  3.7023 5.156334       5.005834  
1 1 1 5   1   0  o 92.191  3.0680 82159.23   5454.73   71909.18   7734.48   92302.20   7693.98   86.170  4.6652 97.685  4.0875 -11.51450      6.202524  
1 1 1 5   1   1  o 64.180  2.5891 39838.39   3202.47   44709.13   4542.70   35026.05   4515.38   67.957  3.4729 60.100  3.9116 7.856167       5.230841  
1 1 1 5   1   2  o 179.566 4.9149 311582.41  17027.98  284150.09  24102.94  338916.00  24059.53  171.388 7.2989 187.228 6.6647 -15.84010      9.883896  
1 1 1 5   1   3  o 92.328  3.0770 82403.49   5478.74   84655.64   7749.67   80153.14   7746.55   93.534  4.3018 91.001  4.4211 2.532471       6.168598  
1 1 1 5   1   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   1   5  o 182.458 4.9734 321698.91  17508.35  313784.09  24777.61  329592.00  24743.53  180.125 7.1370 184.621 6.9523 -4.495468      9.963482  
1 1 1 5   1   6  o 196.213 5.2951 372025.00  20046.49  359378.69  28381.90  384614.69  28318.26  192.768 7.6390 199.442 7.3649 -6.673981      10.61113  
1 1 1 5   1   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   1   8  o 90.890  3.0362 79857.50   5321.85   70493.85   7565.09   89031.23   7487.98   85.318  4.6085 95.937  4.0507 -10.61818      6.135631  
1 1 1 5   1   9  o 238.733 6.2888 550714.38  28968.98  489950.31  41006.70  611251.38  40930.05  225.057 9.4559 251.458 8.4404 -26.40074      12.67491  
1 1 1 5   1   10 o 185.451 5.0343 332335.41  18013.48  312039.31  25499.47  352553.41  25450.42  179.614 7.3669 190.954 6.9128 -11.33989      10.10238  
1 1 1 5   1   11 o 90.464  4.2699 79198.48   7438.66   79198.48   7438.66   0.0000     0.0000    90.464  4.2699 ?       ?      0.000000       4.269892  
1 1 1 5   1   12 o 113.169 4.8970 123898.10  10677.15  0.0000     0.0000    123898.10  10677.15  ?       ?      113.169 4.8970 0.000000       4.896981  
1 1 1 5   1   13 o 130.423 3.8111 164391.00  9588.77   163452.30  13557.26  165330.59  13563.88  129.993 5.4122 130.740 5.3836 -0.7472534     7.633833  
1 1 1 5   1   14 o 255.639 6.6696 631467.62  32899.28  607924.62  46525.06  655013.62  46528.16  250.729 9.6263 260.285 9.2711 -9.556137      13.36483  
1 1 1 5   1   15 o 177.698 6.8701 305360.50  23531.88  0.0000     0.0000    305360.50  23531.88  ?       ?      177.698 6.8701 0.000000       6.870110  
1 1 1 5   1   16 o 33.103  3.1507 10677.05   1989.97   10677.05   1989.97   0.0000     0.0000    33.103  3.1507 ?       ?      0.000000       3.150737  
1 1 1 5   1   17 o 105.983 4.6725 108671.30  9540.00   0.0000     0.0000    108671.30  9540.00   ?       ?      105.983 4.6725 0.000000       4.672523  
1 1 1 5   1   18 o 97.788  3.1405 92431.60   5923.18   97080.59   8384.52   87800.05   8368.78   100.175 4.3443 95.247  4.5630 4.928116       6.300319  
1 1 1 5   1   19 o 85.403  2.9155 70510.67   4801.56   74066.51   6790.84   66955.70   6790.02   87.488  4.0301 83.163  4.2418 4.325546       5.850990  
1 1 1 5   1   20 o 107.860 3.3475 112444.20  6964.34   121461.60  9842.83   103404.00  9855.30   112.063 4.5576 103.364 4.9515 8.698196       6.729696  
1 1 1 5   1   21 o 66.999  2.6118 43410.39   3372.86   48387.59   4761.64   38398.32   4778.29   70.703  3.4982 62.936  3.9513 7.766312       5.277296  
1 1 1 5   1   22 o 73.211  2.7112 51826.56   3826.70   60071.35   5415.90   43606.87   5407.65   78.793  3.5685 67.070  4.1960 11.72307       5.508170  
1 1 1 5   1   23 o 78.724  2.8050 59918.70   4257.63   60388.88   6023.23   59449.15   6019.18   78.983  3.9615 78.363  3.9905 0.6199875      5.622936  
1 1 1 5   1   24 f 9.4628  2.7093 884.249    520.337   893.152    778.378   877.056    699.640   10.003  3.3867 9.7598  3.2088 0.2435904      4.665370  
1 1 1 5   1   25 o 33.364  2.2510 10797.69   1441.88   11330.92   2041.55   10266.99   2036.70   34.112  3.1340 32.441  3.2967 1.671272       4.548623  
1 1 1 5   1   26 o 29.212  2.2494 8288.67    1259.24   7828.83    1781.85   8747.45    1779.81   28.279  3.3262 29.936  3.1246 -1.656475      4.563626  
1 1 1 5   2   0  o 102.669 3.2633 101886.40  6462.12   105936.70  9152.34   97859.98   9125.36   104.644 4.5396 100.560 4.7120 4.083900       6.543017  
1 1 1 5   2   1  o 168.451 4.6595 274205.91  15143.42  284758.69  21438.08  263696.41  21394.05  171.605 6.4805 165.117 6.7233 6.487457       9.338044  
1 1 1 5   2   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   2   3  o 112.103 3.4606 121464.10  7483.07   113714.00  10577.36  129229.80  10587.95  108.401 5.0666 115.589 4.7533 -7.187485      6.947260  
1 1 1 5   2   4  o 235.462 8.7840 536099.38  39873.17  0.0000     0.0000    536099.38  39873.17  ?       ?      235.462 8.7840 0.000000       8.783999  
1 1 1 5   2   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   2   6  o 195.744 5.2837 370247.69  19955.42  344645.09  28240.42  395780.81  28202.08  188.764 7.7634 202.325 7.2294 -13.56142      10.60818  
1 1 1 5   2   7  o 126.275 3.7418 154104.91  9114.76   151559.80  12935.50  156614.70  12845.41  125.168 5.3637 127.247 5.2384 -2.079185      7.497375  
1 1 1 5   2   8  o 135.986 3.9575 178714.30  10382.11  165771.30  14754.33  191408.30  14611.75  130.895 5.8515 140.690 5.3878 -9.795227      7.954170  
1 1 1 5   2   9  o 119.981 3.6174 139130.41  8372.27   128494.40  11911.45  149515.50  11770.16  115.232 5.3673 124.338 4.9114 -9.106598      7.275287  
1 1 1 5   2   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   2   11 o 122.115 5.1578 144248.41  12136.23  0.0000     0.0000    144248.41  12136.23  ?       ?      122.115 5.1578 0.000000       5.157801  
1 1 1 5   2   12 o 91.471  3.0393 80880.30   5361.38   80687.29   7599.70   81071.52   7564.69   91.310  4.3220 91.529  4.2916 -0.2190628     6.090741  
1 1 1 5   2   13 o 153.102 4.3063 226518.91  12719.79  227266.41  18010.70  225775.00  17966.38  153.294 6.0960 152.789 6.1012 0.5047913      8.624681  
1 1 1 5   2   14 o 108.789 3.3708 114390.30  7073.43   110561.00  10021.73  118191.70  9985.04   106.894 4.8675 110.536 4.6882 -3.642410      6.758050  
1 1 1 5   2   15 o 172.592 4.7392 287851.19  15781.46  282436.19  22341.27  293244.00  22295.53  170.891 6.7830 174.140 6.6418 -3.249496      9.493307  
1 1 1 5   2   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   2   17 o 94.802  4.3954 86968.70   8025.29   86968.70   8025.29   0.0000     0.0000    94.802  4.3954 ?       ?      0.000000       4.395412  
1 1 1 5   2   18 o 94.479  3.0876 86283.96   5626.03   86817.49   7976.12   85755.68   7936.85   94.720  4.3721 94.137  4.3777 0.5825119      6.187075  
1 1 1 5   2   19 o 92.032  3.0444 81874.78   5403.41   85050.46   7656.13   78723.16   7627.09   93.755  4.2395 90.186  4.3924 3.569557       6.104590  
1 1 1 5   2   20 o 53.619  2.4198 27817.40   2499.24   27361.06   3542.23   28269.74   3526.73   53.118  3.4721 54.001  3.3990 -0.8831940     4.858870  
1 1 1 5   2   21 o 27.716  2.1843 7463.67    1159.69   9414.25    1640.86   5516.89    1639.26   31.102  2.7605 23.617  3.7168 7.485107       4.629784  
1 1 1 5   2   22 o 61.040  2.5275 36039.46   2973.01   34914.48   4222.12   37145.82   4187.06   60.020  3.6599 61.924  3.5157 -1.903473      5.074955  
1 1 1 5   2   23 o 43.820  2.3264 18593.34   1961.61   17810.94   2788.68   19359.63   2759.83   42.813  3.4007 44.660  3.2215 -1.847095      4.684340  
1 1 1 5   2   24 o 63.941  2.5897 39543.22   3191.29   41076.38   4537.61   38042.66   4489.12   65.122  3.6223 62.657  3.7267 2.464775       5.197094  
1 1 1 5   2   25 o 81.636  2.8787 64432.62   4531.33   67474.02   6426.68   61425.83   6390.01   83.497  3.9971 79.649  4.1687 3.847855       5.775419  
1 1 1 5   3   0  o 199.384 5.3656 384145.00  20641.45  371704.41  29205.09  396562.41  29177.77  196.048 7.7289 202.516 7.4732 -6.468796      10.75105  
1 1 1 5   3   1  o 228.632 8.5551 505453.69  37707.17  0.0000     0.0000    505453.69  37707.17  ?       ?      228.632 8.5551 0.000000       8.555078  
1 1 1 5   3   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   3   3  o 114.781 3.5172 127335.60  7787.22   140981.30  11022.18  113736.40  11003.42  120.739 4.7362 108.402 5.2719 12.33694       7.086939  
1 1 1 5   3   4  o 147.123 4.2007 209176.30  11923.03  181872.50  16890.35  236295.59  16833.22  137.092 6.3973 156.333 5.5845 -19.24139      8.491888  
1 1 1 5   3   5  o 194.149 5.2628 364242.09  19714.17  319539.31  27922.44  408674.50  27837.85  181.738 7.9751 205.606 7.0211 -23.86853      10.62540  
1 1 1 5   3   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   3   7  o 184.421 5.0135 328656.81  17839.24  341252.19  25280.89  316165.19  25176.42  187.862 6.9804 180.805 7.2249 7.056595       10.04612  
1 1 1 5   3   8  o 212.732 8.0463 437607.50  32996.84  437607.50  32996.84  0.0000     0.0000    212.732 8.0463 ?       ?      0.000000       8.046261  
1 1 1 5   3   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   3   10 o 309.109 7.9732 923233.81  47556.57  900499.88  67347.24  945843.69  67163.41  305.166 11.448 312.777 11.137 -7.610596      15.97131  
1 1 1 5   3   11 o 159.015 4.4729 244353.20  13722.33  218177.70  19479.42  270139.19  19333.99  150.165 6.7342 167.153 5.9990 -16.98799      9.018731  
1 1 1 5   3   12 o 60.067  2.5396 34901.64   2939.37   30706.96   4200.88   38925.16   4114.28   56.258  3.8906 63.402  3.3723 -7.144077      5.148675  
1 1 1 5   3   13 o 158.097 4.4282 241538.91  13506.69  238580.70  19166.43  244457.30  19036.91  157.060 6.3320 158.990 6.2120 -1.930374      8.870335  
1 1 1 5   3   14 o 142.310 4.0809 195715.70  11203.93  190095.91  15906.90  201248.50  15783.31  140.186 5.8887 144.255 5.6766 -4.069153      8.179274  
1 1 1 5   3   15 o 123.639 3.6790 147739.91  8774.82   144197.59  12471.71  151212.30  12348.15  122.087 5.3023 125.034 5.1247 -2.947151      7.374025  
1 1 1 5   3   16 o 153.964 4.3282 229075.70  12856.39  227178.00  18246.64  230946.70  18117.42  153.261 6.1775 154.533 6.0827 -1.271835      8.669531  
1 1 1 5   3   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   3   18 o 141.913 4.0612 194626.00  11118.80  205155.00  15772.05  184223.30  15677.10  145.653 5.6177 137.999 5.8961 7.653503       8.143802  
1 1 1 5   3   19 o 128.001 3.7575 158342.41  9278.45   179144.50  13170.84  137847.80  13073.13  136.115 5.0190 119.346 5.6885 16.76940       7.586130  
1 1 1 5   3   20 o 51.082  2.3891 25251.66   2350.35   30320.71   3358.63   20386.96   3290.23   55.949  3.1208 45.795  3.7532 10.15388       4.881133  
1 1 1 5   3   21 o 83.593  2.9009 67555.09   4675.94   69773.92   6661.74   65400.30   6564.87   84.908  4.0746 82.193  4.1492 2.714241       5.815326  
1 1 1 5   3   22 o 72.891  2.7260 51375.75   3830.54   57777.00   5461.98   45180.24   5373.49   77.266  3.6709 68.280  4.0938 8.985664       5.498661  
1 1 1 5   3   23 o 43.027  2.3436 17929.80   1940.04   15518.71   2765.08   20267.49   2722.66   39.925  3.6257 45.709  3.1027 -5.784054      4.772059  
1 1 1 5   3   24 o 50.187  2.4289 24377.55   2347.16   24597.55   3354.41   24166.51   3285.43   50.352  3.4708 49.910  3.4295 0.4423790      4.879337  
1 1 1 5   4   0  o 127.333 3.7627 156697.30  9242.68   154860.09  13077.95  158530.59  13064.31  126.526 5.3643 128.022 5.2955 -1.496216      7.537832  
1 1 1 5   4   1  o 66.348  2.6182 42572.79   3348.12   41690.23   4751.69   43443.03   4718.40   65.600  3.7666 66.975  3.6619 -1.375084      5.253251  
1 1 1 5   4   2  o 204.276 5.4795 403223.41  21596.94  395337.19  30561.42  411090.19  30523.98  202.189 7.8417 206.190 7.6790 -4.001038      10.97538  
1 1 1 5   4   3  o 110.130 3.4228 117227.80  7270.84   116934.60  10294.19  117519.60  10270.90  109.938 4.8606 110.214 4.8373 -0.2761993     6.857448  
1 1 1 5   4   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   4   5  o 35.789  2.2420 12416.73   1541.83   13709.95   2200.33   11169.12   2161.17   37.556  3.0602 33.845  3.3504 3.711342       4.537647  
1 1 1 5   4   6  o 264.162 6.9096 674275.31  35219.10  595073.12  49848.99  753213.12  49765.77  248.029 10.430 279.139 9.2444 -31.11081      13.93735  
1 1 1 5   4   7  o 129.928 5.4470 163292.59  13637.13  163292.59  13637.13  0.0000     0.0000    129.928 5.4470 ?       ?      0.000000       5.446979  
1 1 1 5   4   8  o 198.749 7.5549 381977.41  28944.92  0.0000     0.0000    381977.41  28944.92  ?       ?      198.749 7.5549 0.000000       7.554899  
1 1 1 5   4   9  o 252.307 6.6504 615121.31  32376.40  531693.88  45874.34  697917.31  45700.44  234.436 10.157 268.700 8.8188 -34.26468      13.45095  
1 1 1 5   4   10 o 231.092 6.1029 516025.31  27212.65  514920.69  38556.69  517121.50  38412.73  230.762 8.6672 231.257 8.6161 -0.4952240     12.22118  
1 1 1 5   4   11 f 105.811 3.3430 108215.70  6822.69   96886.48   9718.40   119225.80  9580.54   100.041 5.0465 111.028 4.4773 -10.98653      6.746384  
1 1 1 5   4   12 o 127.313 3.7748 156649.30  9270.70   151643.70  13203.68  161516.50  13019.76  125.198 5.4742 129.227 5.2278 -4.028992      7.569428  
1 1 1 5   4   13 o 148.764 4.2440 213867.91  12180.31  200504.80  17332.61  226905.91  17120.49  143.964 6.2491 153.184 5.7977 -9.219635      8.524364  
1 1 1 5   4   14 o 76.456  2.7909 56520.08   4113.88   55865.75   5907.28   57136.25   5732.46   75.955  4.0417 76.825  3.8763 -0.8697815     5.600078  
1 1 1 5   4   15 o 99.552  3.2037 95797.35   6151.29   96866.74   8803.82   94777.32   8598.30   100.054 4.5683 98.970  4.5105 1.084587       6.419800  
1 1 1 5   4   16 o 84.104  2.9279 68384.38   4748.33   65061.74   6807.56   71532.55   6626.40   81.971  4.3155 85.977  4.0018 -4.005623      5.885431  
1 1 1 5   4   17 o 47.135  3.3020 21558.11   2986.72   0.0000     0.0000    21558.11   2986.72   ?       ?      47.135  3.3020 0.000000       3.302009  
1 1 1 5   4   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   4   19 o 45.872  2.3532 20372.01   2077.67   19629.29   3003.70   21053.37   2876.93   44.952  3.4873 46.583  3.2177 -1.630932      4.744972  
1 1 1 5   4   20 o 143.608 4.1235 199304.41  11424.15  194190.00  16259.31  204291.00  16055.02  141.687 5.9554 145.341 5.7312 -3.653625      8.265205  
1 1 1 5   4   21 o 63.087  2.5822 38495.73   3139.32   42401.30   4514.76   34839.62   4368.20   66.171  3.5459 59.947  3.7926 6.223625       5.192027  
1 1 1 5   4   22 o 40.004  2.3315 15505.19   1793.42   16267.65   2593.88   14806.89   2482.36   40.911  3.3113 39.018  3.3261 1.893898       4.693347  
1 1 1 5   4   23 o 44.304  2.3775 19008.08   2026.76   18312.63   2914.58   19659.26   2820.29   43.407  3.5067 45.003  3.2673 -1.595753      4.792902  
1 1 1 5   4   24 o 75.216  2.7963 54703.82   4054.70   60077.85   5810.22   49602.09   5661.11   78.785  3.8302 71.554  4.1141 7.231293       5.621042  
1 1 1 5   5   0  o 243.053 9.0381 571218.38  42349.90  0.0000     0.0000    571218.38  42349.90  ?       ?      243.053 9.0381 0.000000       9.038131  
1 1 1 5   5   1  o 134.149 3.9036 173917.80  10102.27  193938.59  14294.27  153938.91  14279.29  141.624 5.2353 126.126 5.8785 15.49807       7.871854  
1 1 1 5   5   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   5   3  o 215.685 5.7452 449519.69  23909.56  445943.81  33820.06  453092.81  33806.40  214.747 8.1698 216.466 8.1011 -1.719543      11.50540  
1 1 1 5   5   4  o 174.647 4.7983 294747.50  16168.31  317591.69  22894.69  272019.59  22836.32  181.239 6.5519 167.693 7.0673 13.54579       9.637175  
1 1 1 5   5   5  o 44.233  2.3415 18945.25   1993.02   16978.95   2832.69   20872.77   2804.62   41.783  3.5439 46.386  3.1495 -4.603546      4.741144  
1 1 1 5   5   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   5   7  o 75.522  2.7811 55149.01   4049.30   50024.82   5778.85   60091.89   5675.70   71.855  4.1825 78.799  3.7403 -6.943512      5.611007  
1 1 1 5   5   8  o 160.219 4.4795 248066.00  13846.70  245343.20  19674.01  250738.50  19491.63  159.271 6.4094 161.020 6.2802 -1.749634      8.973326  
1 1 1 5   5   9  o 119.991 3.6267 139152.20  8394.30   131958.30  11967.65  146119.00  11777.30  116.780 5.3205 122.913 4.9718 -6.133278      7.281947  
1 1 1 5   5   10 o 164.530 4.5729 261591.41  14515.98  267889.81  20621.16  255404.70  20437.47  166.439 6.4276 162.504 6.5255 3.934616       9.159488  
1 1 1 5   5   11 o 52.718  2.4412 26893.56   2478.66   25412.10   3552.30   28299.21   3460.21   51.173  3.6179 54.033  3.3322 -2.860855      4.918561  
1 1 1 5   5   12 o 265.639 6.9687 681838.31  35718.90  608462.88  50617.13  754619.62  50411.79  250.807 10.473 279.396 9.3561 -28.58987      14.04378  
1 1 1 5   5   13 o 190.073 5.1527 349106.69  18896.49  345379.69  26838.63  352770.41  26610.17  188.981 7.3679 191.001 7.2271 -2.019699      10.32075  
1 1 1 5   5   14 o 100.825 3.2334 98262.14   6287.77   94731.95   9003.93   101622.50  8784.63   98.936  4.7261 102.491 4.4488 -3.555344      6.490630  
1 1 1 5   5   15 o 179.949 4.9232 312912.19  17093.04  310710.81  24303.64  315066.81  24044.87  179.244 7.0346 180.503 6.9105 -1.258804      9.861122  
1 1 1 5   5   16 o 131.819 3.8579 167930.30  9810.48   173665.30  13990.99  162383.09  13760.13  133.999 5.4177 129.562 5.5120 4.437042       7.728729  
1 1 1 5   5   17 o 73.498  2.7605 52235.73   3911.38   47783.85   5623.19   56408.68   5444.19   70.223  4.1651 76.342  3.7037 -6.119049      5.573692  
1 1 1 5   5   18 f 123.753 3.7011 148012.91  8835.55   146712.80  12621.66  149262.30  12372.77  123.149 5.3196 124.222 5.1688 -1.073723      7.417202  
1 1 1 5   5   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   5   20 o 48.625  3.5141 22950.02   3277.66   22950.02   3277.66   0.0000     0.0000    48.625  3.5141 ?       ?      0.000000       3.514096  
1 1 1 5   5   21 o 64.939  2.6304 40787.19   3292.00   41945.14   4744.88   39712.48   4571.16   65.802  3.7494 64.023  3.7130 1.778923       5.276787  
1 1 1 5   5   22 o 65.122  2.6417 41017.71   3315.48   41122.54   4771.70   40919.87   4610.06   65.148  3.8093 64.993  3.6880 0.1542969      5.302090  
1 1 1 5   5   23 o 59.838  2.5688 34638.39   2961.64   36385.41   4264.40   33010.60   4116.32   61.278  3.6196 58.354  3.6713 2.924622       5.155546  
1 1 1 5   6   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   6   1  o 110.101 3.4297 117165.90  7283.55   0.0000     0.0000    117165.90  7283.55   ?       ?      110.101 3.4297 0.000000       3.429679  
1 1 1 5   6   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   6   3  o 186.939 5.0807 337691.00  18325.09  317502.00  25916.33  357877.81  25914.86  181.180 7.4226 192.389 6.9865 -11.20992      10.19343  
1 1 1 5   6   4  o 156.829 6.2419 237870.80  18867.14  237870.80  18867.14  0.0000     0.0000    156.829 6.2419 ?       ?      0.000000       6.241913  
1 1 1 5   6   5  f 212.671 8.0286 437354.19  32915.04  0.0000     0.0000    437354.19  32915.04  ?       ?      212.671 8.0286 0.000000       8.028561  
1 1 1 5   6   6  o 40.845  2.3089 16161.15   1813.89   11189.23   2583.29   20996.47   2547.55   33.801  4.0372 46.544  2.8478 -12.74308      4.940562  
1 1 1 5   6   7  o 139.180 4.0501 187206.20  10874.58  151884.00  15451.69  221871.30  15307.29  125.253 6.4092 151.492 5.2400 -26.23939      8.278623  
1 1 1 5   6   8  o 150.863 4.3144 219947.91  12557.03  179859.50  17856.94  259162.80  17661.33  136.310 6.8050 163.732 5.5937 -27.42229      8.808923  
1 1 1 5   6   9  f 165.726 4.6218 265410.41  14777.59  243569.09  20986.13  286891.50  20812.30  158.674 6.8648 172.255 6.2668 -13.58119      9.295020  
1 1 1 5   6   10 o 62.516  2.5868 37802.60   3116.31   30985.99   4469.44   44251.89   4347.36   56.497  4.1248 67.614  3.3397 -11.11664      5.307262  
1 1 1 5   6   11 o 163.869 4.5718 259497.50  14454.16  251960.30  20562.63  266859.31  20322.03  161.400 6.6110 166.121 6.3462 -4.721527      9.164020  
1 1 1 5   6   12 o 147.844 4.2182 211232.20  12031.50  204593.41  17154.21  217659.91  16879.33  145.432 6.1214 150.024 5.8371 -4.591507      8.458308  
1 1 1 5   6   13 o 218.805 5.8127 462617.91  24540.51  464807.50  34867.45  460468.69  34545.84  219.245 8.2497 218.219 8.2120 1.025711       11.64018  
1 1 1 5   6   14 o 57.788  2.5070 32306.79   2791.18   31951.44   4036.32   32632.44   3863.96   57.407  3.6598 58.030  3.4636 -0.6230621     5.038940  
1 1 1 5   6   15 o 107.354 3.3589 111393.40  6955.23   113930.10  9952.50   108971.90  9723.86   108.518 4.7606 106.126 4.7566 2.392029       6.729621  
1 1 1 5   6   16 o 149.438 4.2423 215809.00  12230.79  216197.80  17427.13  215431.70  17169.63  149.510 6.0482 149.248 5.9690 0.2623749      8.497583  
1 1 1 5   6   17 o 109.354 3.4067 115582.00  7185.76   113187.90  10282.36  117867.40  10046.15  108.155 4.9358 110.382 4.7236 -2.226921      6.831923  
1 1 1 5   6   18 o 99.475  3.2045 95649.13   6148.10   102641.60  8799.45   88979.91   8593.67   103.005 4.4339 95.882  4.6549 7.123825       6.428665  
1 1 1 5   6   19 o 41.957  2.3578 17052.28   1902.82   17583.11   2726.95   16548.56   2656.43   42.541  3.3462 41.261  3.3628 1.279808       4.743989  
1 1 1 5   6   20 o 11.746  3.2708 1370.32    769.265   0.0000     0.0000    1370.32    769.265   ?       ?      11.746  3.2708 0.000000       3.270820  
1 1 1 5   6   21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   6   22 o 40.367  2.3464 15787.33   1821.31   17586.92   2627.94   14123.96   2526.51   42.555  3.2216 38.087  3.4731 4.468037       4.737158  
1 1 1 5   7   0  o 208.175 5.5624 418761.31  22342.30  0.0000     0.0000    418761.31  22342.30  ?       ?      208.175 5.5624 0.000000       5.562360  
1 1 1 5   7   1  o 193.145 5.2163 360480.50  19439.14  0.0000     0.0000    360480.50  19439.14  ?       ?      193.145 5.2163 0.000000       5.216297  
1 1 1 5   7   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   7   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   7   4  o 117.811 3.5657 134143.80  8103.27   138036.59  11449.46  130236.80  11470.09  119.460 4.9738 116.023 5.1318 3.437035       7.146593  
1 1 1 5   7   5  o 117.777 3.5663 134067.09  8102.39   134245.30  11472.47  133889.80  11444.60  117.801 5.0546 117.645 5.0490 0.1560898      7.144367  
1 1 1 5   7   6  o 110.478 3.4216 117968.60  7291.39   107704.00  10331.60  128154.00  10291.67  105.490 5.0864 115.110 4.6391 -9.620064      6.884207  
1 1 1 5   7   7  o 227.422 6.0221 499770.50  26425.71  483044.19  37438.07  516378.59  37305.48  223.494 8.6905 231.100 8.3726 -7.605942      12.06758  
1 1 1 5   7   8  o 47.318  2.3577 21673.56   2147.67   20938.05   3080.76   22368.96   2995.55   46.437  3.4602 48.021  3.2492 -1.583794      4.746594  
1 1 1 5   7   9  o 192.577 5.2343 358368.81  19448.79  324405.91  27589.42  391917.91  27420.84  183.126 7.8192 201.340 7.0631 -18.21471      10.53696  
1 1 1 5   7   10 o 42.805  2.3282 17745.03   1917.41   13649.10   2765.38   21537.30   2660.90   37.396  3.8858 47.136  2.9377 -9.740566      4.871264  
1 1 1 5   7   11 o 79.527  2.8492 61149.19   4368.91   55713.89   6278.84   66250.66   6082.97   75.837  4.3048 82.743  3.8170 -6.906067      5.753343  
1 1 1 5   7   12 o 88.958  2.9955 76500.80   5138.77   79123.79   7387.41   74041.70   7152.91   90.422  4.2423 87.463  4.2474 2.958946       6.003129  
1 1 1 5   7   13 f 195.030 5.2536 367550.59  19769.45  376467.69  28101.60  358813.09  27817.01  197.315 7.3877 192.622 7.4921 4.692825       10.52187  
1 1 1 5   7   14 o 90.355  3.0418 78921.80   5300.23   76884.98   7618.01   80832.81   7379.00   89.122  4.4402 91.398  4.1917 -2.276703      6.106165  
1 1 1 5   7   15 o 122.857 3.6670 145877.00  8690.81   151739.41  12440.14  140288.09  12146.44  125.251 5.1540 120.421 5.2355 4.830688       7.346693  
1 1 1 5   7   16 o 120.698 3.6245 140796.59  8438.81   147627.30  12081.58  134289.09  11792.25  123.543 5.0746 117.814 5.1956 5.728333       7.262651  
1 1 1 5   7   17 o 17.888  2.4458 3147.23    822.815   2166.81    1163.99   4126.44    1163.28   14.739  3.9917 20.450  3.0377 -5.710833      5.016055  
1 1 1 5   7   18 o 76.779  2.8279 56999.43   4185.86   55207.38   6030.49   58665.58   5814.80   75.499  4.1520 77.849  3.8799 -2.349701      5.682668  
1 1 1 5   7   19 o 28.200  3.4040 7790.76    1816.38   7790.76    1816.38   0.0000     0.0000    28.200  3.4040 ?       ?      0.000000       3.404010  
1 1 1 5   7   20 o 50.464  2.4639 24648.43   2393.97   25851.92   3445.50   23525.17   3328.68   51.625  3.4761 49.233  3.5243 2.392464       4.950145  
1 1 1 5   7   21 o 55.223  2.5169 29507.63   2677.12   33122.84   3857.36   26148.03   3718.50   58.468  3.4313 51.904  3.7347 6.564186       5.071635  
1 1 1 5   7   22 o 12.411  2.8340 1547.25    664.302   1168.86    899.251   2001.81    985.605   11.203  3.6350 14.129  3.6018 -2.925748      5.117231  
1 1 1 5   8   0  o 141.595 4.0724 193755.70  11124.33  0.0000     0.0000    193755.70  11124.33  ?       ?      141.595 4.0724 0.000000       4.072376  
1 1 1 5   8   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   8   2  f 170.635 4.7280 281365.19  15565.16  0.0000     0.0000    281365.19  15565.16  ?       ?      170.635 4.7280 0.000000       4.727963  
1 1 1 5   8   3  o 243.471 6.4167 572790.38  30144.60  0.0000     0.0000    572790.38  30144.60  ?       ?      243.471 6.4167 0.000000       6.416693  
1 1 1 5   8   4  o 75.192  2.8072 54670.14   4069.21   0.0000     0.0000    54670.14   4069.21   ?       ?      75.192  2.8072 0.000000       2.807183  
1 1 1 5   8   5  o 111.258 4.8613 119754.80  10419.96  0.0000     0.0000    119754.80  10419.96  ?       ?      111.258 4.8613 0.000000       4.861312  
1 1 1 5   8   6  o 72.711  2.7087 51122.02   3796.90   35389.60   5370.25   66847.19   5369.01   60.361  4.6425 83.136  3.3509 -22.77491      5.725545  
1 1 1 5   8   7  o 207.391 5.5408 415612.31  22171.85  411954.91  31401.00  419248.69  31310.66  206.399 7.8924 208.224 7.8001 -1.825272      11.09643  
1 1 1 5   8   8  o 124.804 3.7165 150537.50  8947.69   125601.00  12691.44  175181.41  12616.77  113.903 5.7886 134.605 4.8615 -20.70161      7.559220  
1 1 1 5   8   9  o 26.225  2.1726 6686.32    1090.47   5457.95    1554.65   7876.00    1529.97   23.514  3.5327 28.420  2.8250 -4.905968      4.523338  
1 1 1 5   8   10 o 124.092 3.7019 148823.50  8861.69   136594.00  12625.02  160700.41  12441.65  118.809 5.5175 128.908 5.0072 -10.09973      7.450813  
1 1 1 5   8   11 o 94.125  3.0980 85640.71   5623.64   79819.31   8058.32   91167.48   7851.76   90.802  4.6105 97.077  4.1981 -6.274651      6.235393  
1 1 1 5   8   12 o 96.749  3.1590 90480.45   5894.36   82551.62   8438.05   98036.55   8237.33   92.340  4.7477 100.672 4.2464 -8.331917      6.369688  
1 1 1 5   8   13 o 70.134  2.6782 47565.35   3620.76   46801.39   5218.99   48274.27   5027.45   69.510  3.9035 70.609  3.6998 -1.099670      5.378279  
1 1 1 5   8   14 o 71.265  2.7052 49110.32   3716.26   46907.19   5358.47   51152.03   5158.42   69.583  4.0045 72.690  3.6867 -3.107056      5.443110  
1 1 1 5   8   15 o 52.743  2.4331 26918.75   2471.62   26660.05   3576.34   27155.29   3419.73   52.425  3.5534 52.924  3.3633 -0.4993286     4.892698  
1 1 1 5   8   16 o 63.091  2.5968 38500.98   3157.22   36649.05   4544.50   40228.74   4389.51   61.487  3.8464 64.449  3.5403 -2.961678      5.227684  
1 1 1 5   8   17 o 35.973  2.3030 12546.47   1591.49   11196.56   2286.82   13814.35   2216.25   33.867  3.5491 37.699  3.0707 -3.832428      4.693127  
1 1 1 5   8   18 o 21.457  2.2840 4496.05    931.925   5248.73    1324.01   3757.03    1311.95   23.116  3.0394 19.411  3.6333 3.705122       4.736972  
1 1 1 5   8   19 o 18.367  2.3571 3310.82    816.789   4386.33    1137.84   2167.45    1173.19   21.121  2.8633 14.746  4.0132 6.374589       4.929962  
1 1 1 5   8   20 o 27.640  2.3029 7427.99    1218.07   7756.02    1736.64   7110.35    1708.91   28.154  3.2539 26.928  3.3590 1.226425       4.676620  
1 1 1 5   8   21 o 23.319  2.3474 5304.00    1042.77   4523.09    1477.25   6079.53    1472.16   21.334  3.7208 24.896  3.1310 -3.562138      4.862835  
1 1 1 5   9   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   9   1  o 321.453 8.2575 998438.12  51219.75  0.0000     0.0000    998438.12  51219.75  ?       ?      321.453 8.2575 0.000000       8.257527  
1 1 1 5   9   2  o 120.916 3.6359 141305.20  8480.68   0.0000     0.0000    141305.20  8480.68   ?       ?      120.916 3.6359 0.000000       3.635897  
1 1 1 5   9   3  o 23.059  2.1962 5180.90    966.194   0.0000     0.0000    5180.90    966.194   ?       ?      23.059  2.1962 0.000000       2.196154  
1 1 1 5   9   4  o 161.532 6.3808 252344.41  19866.01  0.0000     0.0000    252344.41  19866.01  ?       ?      161.532 6.3808 0.000000       6.380839  
1 1 1 5   9   5  o 200.595 5.4133 388827.31  20951.52  0.0000     0.0000    388827.31  20951.52  ?       ?      200.595 5.4133 0.000000       5.413304  
1 1 1 5   9   6  o 118.593 3.6021 135932.09  8240.22   0.0000     0.0000    135932.09  8240.22   ?       ?      118.593 3.6021 0.000000       3.602069  
1 1 1 5   9   7  o 161.279 4.5493 251361.09  14155.33  0.0000     0.0000    251361.09  14155.33  ?       ?      161.279 4.5493 0.000000       4.549334  
1 1 1 5   9   8  o 134.413 5.5084 174746.91  14268.33  0.0000     0.0000    174746.91  14268.33  ?       ?      134.413 5.5084 0.000000       5.508380  
1 1 1 5   9   9  f 129.883 5.3507 163169.59  13392.49  0.0000     0.0000    163169.59  13392.49  ?       ?      129.883 5.3507 0.000000       5.350707  
1 1 1 5   9   10 o 182.287 6.9949 321330.00  24578.93  0.0000     0.0000    321330.00  24578.93  ?       ?      182.287 6.9949 0.000000       6.994934  
1 1 1 5   9   11 o 55.840  3.4085 30220.47   3658.16   0.0000     0.0000    30220.47   3658.16   ?       ?      55.840  3.4085 0.000000       3.408504  
1 1 1 5   9   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   9   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   9   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   9   15 o 58.737  3.5341 33433.80   3990.25   0.0000     0.0000    33433.80   3990.25   ?       ?      58.737  3.5341 0.000000       3.534078  
1 1 1 5   9   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   9   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   9   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   9   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   9   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   10  0  f 132.612 3.8664 169954.80  9891.35   0.0000     0.0000    169954.80  9891.35   ?       ?      132.612 3.8664 0.000000       3.866404  
1 1 1 5   10  1  o 30.334  2.1907 8931.32    1274.71   0.0000     0.0000    8931.32    1274.71   ?       ?      30.334  2.1907 0.000000       2.190728  
1 1 1 5   10  2  o 122.674 3.6628 145443.30  8667.85   0.0000     0.0000    145443.30  8667.85   ?       ?      122.674 3.6628 0.000000       3.662815  
1 1 1 5   10  3  o 105.209 3.3147 106989.10  6726.48   0.0000     0.0000    106989.10  6726.48   ?       ?      105.209 3.3147 0.000000       3.314715  
1 1 1 5   10  4  o 208.226 5.5629 418965.31  22349.97  0.0000     0.0000    418965.31  22349.97  ?       ?      208.226 5.5629 0.000000       5.562913  
1 1 1 5   10  5  o 79.447  2.8262 61025.16   4329.36   0.0000     0.0000    61025.16   4329.36   ?       ?      79.447  2.8262 0.000000       2.826221  
1 1 1 5   10  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   10  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   10  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   10  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   10  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   10  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   10  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   10  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   10  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   10  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   10  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   10  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   10  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   10  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   11  0  o 41.062  2.2677 16330.92   1791.29   0.0000     0.0000    16330.92   1791.29   ?       ?      41.062  2.2677 0.000000       2.267675  
1 1 1 5   11  1  o 145.031 4.1179 203269.50  11521.88  0.0000     0.0000    203269.50  11521.88  ?       ?      145.031 4.1179 0.000000       4.117865  
1 1 1 5   11  2  o 115.210 3.4943 128285.50  7765.71   0.0000     0.0000    128285.50  7765.71   ?       ?      115.210 3.4943 0.000000       3.494335  
1 1 1 5   11  3  o 30.459  2.1842 9004.61    1276.31   0.0000     0.0000    9004.61    1276.31   ?       ?      30.459  2.1842 0.000000       2.184236  
1 1 1 5   11  4  o 53.885  3.4619 28152.91   3583.48   0.0000     0.0000    28152.91   3583.48   ?       ?      53.885  3.4619 0.000000       3.461875  
1 1 1 5   11  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   11  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   11  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   11  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   11  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   11  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   11  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   11  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   11  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   11  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   11  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   11  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   11  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   11  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   12  0  f 89.478  2.9807 77395.36   5143.56   0.0000     0.0000    77395.36   5143.56   ?       ?      89.478  2.9807 0.000000       2.980739  
1 1 1 5   12  1  o 119.717 3.5681 138516.09  8240.23   0.0000     0.0000    138516.09  8240.23   ?       ?      119.717 3.5681 0.000000       3.568100  
1 1 1 5   12  2  o 58.194  2.4651 32758.78   2764.16   0.0000     0.0000    32758.78   2764.16   ?       ?      58.194  2.4651 0.000000       2.465149  
1 1 1 5   12  3  o 37.528  2.2220 13646.48   1603.16   0.0000     0.0000    13646.48   1603.16   ?       ?      37.528  2.2220 0.000000       2.222010  
1 1 1 5   12  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   12  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   12  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   12  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   12  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   12  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   12  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   12  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   12  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   12  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   12  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   12  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   12  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   12  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   13  0  o 31.364  2.1781 9544.71    1311.11   0.0000     0.0000    9544.71    1311.11   ?       ?      31.364  2.1781 0.000000       2.178104  
1 1 1 5   13  1  o 192.660 5.1828 358670.00  19265.93  0.0000     0.0000    358670.00  19265.93  ?       ?      192.660 5.1828 0.000000       5.182799  
1 1 1 5   13  2  o 141.506 4.0534 193512.20  11065.78  0.0000     0.0000    193512.20  11065.78  ?       ?      141.506 4.0534 0.000000       4.053441  
1 1 1 5   13  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   13  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   13  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   13  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   13  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   13  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   13  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   13  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   13  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   13  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   13  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   13  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   13  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   13  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   14  0  o 70.288  2.6617 47772.93   3606.48   0.0000     0.0000    47772.93   3606.48   ?       ?      70.288  2.6617 0.000000       2.661703  
1 1 1 5   14  1  o 149.421 4.2222 215758.09  12171.51  0.0000     0.0000    215758.09  12171.51  ?       ?      149.421 4.2222 0.000000       4.222212  
1 1 1 5   14  2  o 78.613  2.7924 59749.32   4232.56   0.0000     0.0000    59749.32   4232.56   ?       ?      78.613  2.7924 0.000000       2.792358  
1 1 1 5   14  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   14  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   14  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   14  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   14  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   14  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   14  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   14  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   14  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   14  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   14  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   14  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   14  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   15  0  o 132.723 3.8484 170239.00  9853.72   0.0000     0.0000    170239.00  9853.72   ?       ?      132.723 3.8484 0.000000       3.848418  
1 1 1 5   15  1  o 53.087  2.4122 27269.30   2466.61   0.0000     0.0000    27269.30   2466.61   ?       ?      53.087  2.4122 0.000000       2.412221  
1 1 1 5   15  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   15  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   15  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   15  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   15  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   15  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   15  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   15  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   15  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   15  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   15  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   15  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   15  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   16  0  o 68.826  2.6450 45808.47   3509.16   0.0000     0.0000    45808.47   3509.16   ?       ?      68.826  2.6450 0.000000       2.645027  
1 1 1 5   16  1  o 21.460  2.1669 4492.21    885.758   0.0000     0.0000    4492.21    885.758   ?       ?      21.460  2.1669 0.000000       2.166914  
1 1 1 5   16  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   16  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   16  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   16  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   16  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   16  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   16  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   16  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   16  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   16  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   16  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   17  0  o 21.726  2.1852 4603.85    904.418   0.0000     0.0000    4603.85    904.418   ?       ?      21.726  2.1852 0.000000       2.185232  
1 1 1 5   17  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   17  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   17  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   17  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   17  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   17  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   17  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   17  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   17  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   17  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   17  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   18  0  o 28.541  2.1766 7911.40    1190.64   0.0000     0.0000    7911.40    1190.64   ?       ?      28.541  2.1766 0.000000       2.176566  
1 1 1 5   18  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   18  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   18  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   18  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   18  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   18  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   18  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   18  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   18  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   18  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   19  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   19  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   19  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   19  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   19  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   19  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   19  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   19  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   19  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   20  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   20  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   20  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   20  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   20  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   20  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   20  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   20  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   21  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   21  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   21  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   21  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   21  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   21  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   22  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   22  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   22  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   22  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 5   23  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -29 6  o 17.493  2.7897 3028.60    910.826   2078.65    1302.02   3939.00    1274.62   14.579  4.3183 19.914  3.4387 -5.334791      5.520134  
1 1 1 6   -29 7  o 35.684  2.4080 12351.84   1649.76   10958.26   2400.22   13599.79   2271.34   33.475  3.7788 37.394  3.1752 -3.919258      4.935663  
1 1 1 6   -29 8  o 11.641  3.2803 1342.79    768.846   1631.11    1097.46   1064.91    1077.44   13.005  3.9897 11.271  3.9763 1.733705       5.632824  
1 1 1 6   -29 9  o 27.191  2.4550 7197.37    1275.30   6566.28    1801.21   7831.75    1805.90   25.812  3.7206 28.279  3.3732 -2.466743      5.022098  
1 1 1 6   -29 10 o 13.167  3.0722 1741.61    766.837   862.061    1096.50   2583.59    1072.83   10.763  3.9816 16.043  3.5562 -5.280096      5.338480  
1 1 1 6   -29 11 o 6.7402  2.7558 147.403    569.125   1085.13    783.506   -900.0240  828.069   10.698  3.3852 5.9749  2.8085 4.723152       4.398545  
1 1 1 6   -29 12 o 10.049  3.2790 935.939    731.217   261.013    993.503   1733.67    1080.11   8.9139  3.6424 13.308  3.9309 -4.394061      5.359007  
1 1 1 6   -29 13 o 26.368  2.4116 6769.62    1214.44   5854.56    1705.89   7709.95    1729.30   24.340  3.7493 28.070  3.2501 -3.729269      4.961855  
1 1 1 6   -29 14 o 31.765  2.3014 9794.37    1402.23   8277.79    2020.09   11204.62   1947.98   29.047  3.6839 33.932  3.0037 -4.884834      4.753250  
1 1 1 6   -29 15 o 9.4037  3.1765 791.415    684.753   251.470    942.907   1393.94    996.053   8.6929  3.5498 12.109  3.8149 -3.415809      5.211027  
1 1 1 6   -28 1  o 38.291  2.3470 14210.89   1727.24   17103.89   2537.19   11712.09   2358.01   41.969  3.1534 34.643  3.5758 7.325607       4.767691  
1 1 1 6   -28 2  o 40.354  3.4683 15840.25   2676.71   15840.25   2676.71   0.0000     0.0000    40.354  3.4683 ?       ?      0.000000       3.468312  
1 1 1 6   -28 3  o 12.420  2.9523 1549.67    697.659   908.494    947.473   2309.03    1031.10   10.485  3.7259 15.160  3.5795 -4.674805      5.166779  
1 1 1 6   -28 4  o 17.488  2.6123 3018.41    855.272   2540.54    1205.38   3502.93    1213.74   15.908  3.9435 18.747  3.4806 -2.839028      5.259824  
1 1 1 6   -28 5  o 29.426  2.3104 8412.37    1302.42   7195.02    1887.65   9518.46    1799.31   27.045  3.7120 31.251  3.0189 -4.206675      4.784646  
1 1 1 6   -28 6  o 7.7751  2.8634 456.433    565.981   591.631    857.150   351.917    753.639   9.2721  3.5019 8.1901  3.2317 1.082004       4.765162  
1 1 1 6   -28 7  o 6.9936  2.7984 222.482    572.767   513.418    883.057   11.192     752.539   9.1399  3.5290 7.2851  3.0875 1.854754       4.689044  
1 1 1 6   -28 8  o 11.945  3.0464 1430.67    704.837   1202.02    986.722   1668.89    1007.17   11.480  3.8122 13.024  3.7819 -1.543201      5.369829  
1 1 1 6   -28 9  o 21.253  2.6137 4427.55    1050.23   4166.21    1555.27   4646.60    1423.92   20.409  4.0886 21.658  3.5255 -1.248987      5.398677  
1 1 1 6   -28 10 o 13.956  3.3002 1956.83    875.417   2292.15    1309.49   1685.88    1177.11   15.207  4.2795 13.278  4.1420 1.928533       5.955656  
1 1 1 6   -28 11 o 21.345  2.6092 4465.08    1053.24   5077.10    1480.19   3837.40    1499.00   22.666  3.4936 19.570  4.0979 3.096758       5.384992  
1 1 1 6   -28 12 o 29.970  2.4243 8729.63    1391.15   7207.00    1955.32   10290.42   1979.67   27.049  3.8519 32.488  3.1966 -5.439550      5.005585  
1 1 1 6   -28 13 o 17.705  2.8484 3103.64    940.910   2703.25    1290.09   3558.64    1375.28   16.410  4.0864 18.849  3.9065 -2.438759      5.653323  
1 1 1 6   -28 14 o 13.430  3.1153 1811.94    792.292   1064.56    1099.69   2618.61    1142.47   11.325  4.0151 16.145  3.7380 -4.820657      5.485734  
1 1 1 6   -28 15 o 31.761  2.3921 9795.97    1456.44   9787.60    2072.01   9804.13    2047.64   31.650  3.4454 31.682  3.3997 -0.3195381E-01 4.840353  
1 1 1 6   -28 16 o 8.3887  3.1184 515.138    674.108   426.599    951.615   604.318    955.059   9.1578  3.6258 9.6370  3.6831 -0.4791889     5.168308  
1 1 1 6   -28 17 o 23.151  2.5523 5238.45    1122.24   5510.80    1591.70   4969.24    1582.52   23.620  3.6034 22.376  3.7978 1.243944       5.235240  
1 1 1 6   -28 18 o 10.516  3.3759 1038.32    776.986   1253.11    1152.67   859.448    1051.88   11.976  4.1197 10.630  3.9054 1.345459       5.676681  
1 1 1 6   -28 19 o 8.5334  3.1562 542.249    688.966   861.711    975.273   223.999    973.421   10.422  3.7709 8.7495  3.5937 1.672847       5.209107  
1 1 1 6   -27 0  o 22.503  2.3399 4942.45    1002.05   6194.29    1503.23   3941.37    1344.27   25.129  3.1678 19.893  3.6329 5.236021       4.820072  
1 1 1 6   -27 1  o 23.089  2.3222 5199.78    1021.40   7100.86    1541.34   3711.32    1363.85   26.950  3.0130 19.269  3.8001 7.680719       4.849589  
1 1 1 6   -27 2  o 15.289  2.6135 2320.90    743.995   2906.70    1135.12   1879.71    985.094   17.032  3.5656 13.715  3.6538 3.317027       5.105238  
1 1 1 6   -27 3  o 33.280  2.2857 10745.35   1460.16   9514.82    2126.81   11842.50   2008.24   31.184  3.5974 34.891  3.0098 -3.706980      4.690462  
1 1 1 6   -27 4  o 33.170  2.3250 10676.31   1479.93   10696.85   2130.74   10657.17   2057.08   33.111  3.3795 33.061  3.2644 0.5055237E-01  4.698639  
1 1 1 6   -27 5  o 19.423  2.4931 3702.58    913.612   2738.79    1310.68   4613.44    1274.18   16.518  4.1221 21.633  3.1417 -5.114473      5.182851  
1 1 1 6   -27 6  o 36.298  2.3625 12776.05   1647.05   12524.48   2415.41   12994.69   2251.75   35.841  3.5357 36.543  3.2238 -0.7018852     4.784729  
1 1 1 6   -27 7  o 22.807  2.4718 5081.72    1071.34   4564.27    1519.75   5592.91    1510.52   21.420  3.8136 23.830  3.3767 -2.409775      5.093683  
1 1 1 6   -27 8  o 6.9919  2.8361 183.949    597.040   389.801    829.448   -37.3824   860.069   8.5990  3.3911 7.6766  3.2787 0.9224024      4.716951  
1 1 1 6   -27 9  o 41.954  2.4047 17051.48   1940.12   14049.09   2780.55   19900.03   2708.37   37.949  3.8471 45.290  3.1155 -7.340626      4.950414  
1 1 1 6   -27 10 o 46.056  2.4261 20539.02   2150.22   18536.21   3070.33   22466.77   3012.25   43.659  3.6756 48.126  3.2603 -4.466282      4.913190  
1 1 1 6   -27 11 o 13.684  3.0945 1880.36    798.521   2617.84    1081.89   997.839    1183.50   16.150  3.5644 11.356  4.1473 4.794016       5.468609  
1 1 1 6   -27 12 o 7.8827  3.0020 411.534    633.066   926.929    825.333   -325.1107  986.707   10.233  3.4870 7.6770  3.3912 2.555874       4.864081  
1 1 1 6   -27 13 o 23.536  2.5857 5413.31    1155.94   4986.84    1619.80   5855.90    1650.11   22.404  3.8844 24.362  3.6169 -1.957592      5.307660  
1 1 1 6   -27 14 o 59.403  2.5655 34137.35   2936.23   34082.30   4175.63   34191.19   4129.67   59.298  3.6642 59.395  3.6174 -0.9787369E-01 5.148995  
1 1 1 6   -27 15 o 64.045  2.6034 39672.36   3213.28   42904.95   4572.52   36518.45   4516.53   66.563  3.5702 61.378  3.8294 5.184563       5.235498  
1 1 1 6   -27 16 o 20.864  2.6049 4268.84    1026.77   3987.60    1475.16   4533.14    1430.04   19.971  3.9648 21.376  3.5913 -1.405766      5.349442  
1 1 1 6   -27 17 o 22.006  2.5602 4739.26    1067.74   4441.75    1532.58   5019.87    1488.41   21.112  3.9026 22.529  3.5374 -1.417145      5.267228  
1 1 1 6   -27 18 o 21.961  2.3864 4711.82    995.835   4213.55    1303.11   5411.32    1543.98   20.619  3.3902 23.412  3.5240 -2.792696      4.889992  
1 1 1 6   -27 19 o 9.3177  3.2759 732.341    730.824   -209.6608  1064.39   1572.53    1005.23   8.2273  3.5810 12.704  3.8020 -4.476298      5.222929  
1 1 1 6   -27 20 o 9.0568  3.3882 586.685    798.290   1010.54    1317.30   340.688    1003.55   11.736  4.3599 9.1394  3.6878 2.596667       5.710400  
1 1 1 6   -27 21 o 37.684  2.4219 13769.12   1753.22   13615.79   2510.41   13915.11   2449.57   37.386  3.5184 37.810  3.3907 -0.4239693     4.886287  
1 1 1 6   -26 0  o 59.637  3.6815 34473.35   4219.36   34473.35   4219.36   0.0000     0.0000    59.637  3.6815 ?       ?      0.000000       3.681489  
1 1 1 6   -26 1  o 7.2277  2.7097 370.589    511.152   1087.77    789.804   -146.3097  670.513   10.719  3.3996 6.4969  2.8348 4.222093       4.426432  
1 1 1 6   -26 2  o 50.235  2.4290 24424.81   2349.49   21247.42   3401.55   27323.68   3249.05   46.755  3.8000 53.100  3.1830 -6.345024      4.956936  
1 1 1 6   -26 3  o 47.983  2.4014 22287.83   2218.24   22147.27   3196.47   22418.41   3080.84   47.764  3.4893 48.068  3.3396 -0.3036804     4.829933  
1 1 1 6   -26 4  o 23.543  2.3817 5406.92    1068.02   4148.46    1558.85   6520.23    1466.21   20.363  4.1060 25.812  2.9970 -5.449547      5.083382  
1 1 1 6   -26 5  o 50.258  2.4440 24447.73   2365.02   23714.63   3424.64   25116.12   3270.00   49.426  3.6128 50.891  3.3458 -1.465355      4.924062  
1 1 1 6   -26 6  f 52.358  2.4789 26530.44   2499.44   23481.03   3613.91   29326.54   3460.55   49.163  3.8367 55.013  3.2720 -5.849583      5.042467  
1 1 1 6   -26 7  o 39.339  2.3740 14997.58   1795.18   13087.48   2583.60   16780.62   2496.19   36.629  3.7032 41.569  3.1324 -4.940907      4.850327  
1 1 1 6   -26 8  o 15.987  3.0256 2549.70    899.921   2109.14    1335.75   2915.87    1217.78   14.700  4.3788 17.042  3.7973 -2.342655      5.795954  
1 1 1 6   -26 9  o 23.123  2.6279 5229.60    1152.73   4226.00    1572.80   6394.40    1694.41   20.556  4.1056 25.490  3.5372 -4.934132      5.419241  
1 1 1 6   -26 10 o 39.014  2.3939 14752.83   1795.01   14732.24   2577.84   14772.22   2500.95   38.906  3.4672 38.969  3.3559 -0.6293488E-01 4.825272  
1 1 1 6   -26 11 o 46.685  2.4129 21101.45   2168.07   21292.74   3080.03   20913.58   3052.40   46.833  3.4292 46.412  3.4297 0.4211464      4.849977  
1 1 1 6   -26 12 o 58.762  2.5455 33404.90   2881.84   32324.30   4099.19   34460.91   4052.29   57.740  3.6955 59.635  3.5344 -1.895088      5.113634  
1 1 1 6   -26 13 o 31.959  2.4357 9919.68    1491.96   10971.66   2125.50   8897.95    2094.73   33.544  3.3248 30.133  3.6756 3.411015       4.956233  
1 1 1 6   -26 14 f 88.733  3.0007 76114.88   5134.70   84519.30   7295.33   67864.23   7228.27   93.470  4.0511 83.714  4.4874 9.755745       6.045553  
1 1 1 6   -26 15 o 25.608  2.5275 6393.98    1233.68   5993.84    1717.39   6820.62    1773.32   24.638  3.7257 26.336  3.5792 -1.698471      5.166340  
1 1 1 6   -26 16 o 35.428  2.3535 12173.45   1601.13   14132.38   2303.20   10341.37   2227.38   38.126  3.1563 32.526  3.6064 5.599873       4.792591  
1 1 1 6   -26 17 o 9.4078  3.2111 781.804    699.920   1392.56    1090.63   354.121    912.651   12.262  4.0048 8.8271  3.5323 3.434910       5.340052  
1 1 1 6   -26 18 o 29.247  2.4149 8315.97    1351.86   9893.64    1968.81   6908.63    1859.50   31.844  3.2468 26.487  3.7391 5.357243       4.952023  
1 1 1 6   -26 19 o 8.7842  3.2311 584.745    720.352   890.577    1119.18   368.436    941.234   10.902  4.0244 8.9723  3.5883 1.929464       5.391850  
1 1 1 6   -26 20 o 6.1190  2.7426 -317.4903  669.891   -285.1295  1311.95   -328.9029  779.112   9.0897  3.9657 6.6773  2.9778 2.412453       4.959242  
1 1 1 6   -26 21 o 19.320  4.2072 3745.24    1525.18   3745.24    1525.18   0.0000     0.0000    19.320  4.2072 ?       ?      0.000000       4.207162  
1 1 1 6   -26 22 o 11.297  3.9832 1070.64    1081.07   0.0000     0.0000    1070.64    1081.07   ?       ?      11.297  3.9832 0.000000       3.983176  
1 1 1 6   -25 0  o 50.575  2.3974 24754.20   2334.92   29048.70   3401.72   20928.46   3210.70   54.753  3.2314 46.415  3.6102 8.338005       4.845212  
1 1 1 6   -25 1  o 49.477  3.3368 23744.97   3169.67   0.0000     0.0000    23744.97   3169.67   ?       ?      49.477  3.3368 0.000000       3.336808  
1 1 1 6   -25 2  o 52.748  3.5291 26986.45   3574.26   26986.45   3574.26   0.0000     0.0000    52.748  3.5291 ?       ?      0.000000       3.529060  
1 1 1 6   -25 3  o 48.089  2.4097 22386.20   2230.74   18464.60   3224.07   25987.73   3089.70   43.557  3.8731 51.785  3.1037 -8.228012      4.963271  
1 1 1 6   -25 4  o 38.612  3.4495 14510.61   2545.13   14510.61   2545.13   0.0000     0.0000    38.612  3.4495 ?       ?      0.000000       3.449508  
1 1 1 6   -25 5  o 44.687  2.3914 19337.87   2056.26   18923.19   2985.25   19712.24   2836.45   44.128  3.5325 45.063  3.2818 -0.9353409     4.821686  
1 1 1 6   -25 6  o 13.901  2.9345 1936.97    763.050   1936.33    1070.35   1937.64    1088.10   13.952  3.8480 13.968  3.8902 -0.1616669E-01 5.471858  
1 1 1 6   -25 7  o 14.151  3.1316 2010.19    833.173   2533.77    1245.61   1586.28    1120.81   15.895  4.0476 12.899  4.0444 2.996493       5.721876  
1 1 1 6   -25 8  o 6.0887  2.6293 -73.8011   564.642   -202.1822  769.455   75.996     831.158   6.8865  3.0200 7.8044  3.2726 -0.9178891     4.453136  
1 1 1 6   -25 9  o 42.408  2.3763 17420.56   1938.40   16027.15   2767.38   18762.68   2715.98   40.584  3.5671 43.963  3.2213 -3.378532      4.806396  
1 1 1 6   -25 10 o 43.000  2.3806 17909.19   1969.22   17255.47   2803.31   18546.01   2766.84   42.130  3.4764 43.701  3.3029 -1.570854      4.795247  
1 1 1 6   -25 11 o 49.567  2.4292 23780.72   2318.27   23528.33   3295.31   24028.03   3262.00   49.239  3.4880 49.767  3.4147 -0.5278130     4.881238  
1 1 1 6   -25 12 o 35.677  2.3974 12346.37   1642.25   11355.12   2342.93   13303.76   2302.57   34.101  3.6125 36.975  3.2579 -2.873531      4.864538  
1 1 1 6   -25 13 o 46.572  2.4290 21000.59   2177.07   21987.05   3101.69   20042.67   3056.50   47.597  3.3967 45.424  3.5115 2.173248       4.885480  
1 1 1 6   -25 14 o 24.936  2.3437 6057.33    1115.44   5722.17    1724.61   6298.37    1462.54   24.044  3.8435 25.357  3.0476 -1.313173      4.905118  
1 1 1 6   -25 15 o 55.454  2.5126 29755.13   2683.86   30756.08   3818.83   28778.22   3772.68   56.327  3.5284 54.473  3.6065 1.853691       5.045432  
1 1 1 6   -25 16 o 40.132  2.3703 15606.13   1828.85   18169.94   2639.99   13240.50   2535.91   43.262  3.1821 36.854  3.6093 6.408298       4.811752  
1 1 1 6   -25 17 o 19.609  2.4003 3768.42    890.030   4271.16    1526.32   3509.40    1095.58   20.685  3.9651 18.813  3.1250 1.871611       5.048551  
1 1 1 6   -25 18 o 12.892  3.2702 1667.04    815.279   2525.67    1277.34   1076.80    1059.06   15.880  4.1276 11.262  3.9447 4.618690       5.709420  
1 1 1 6   -25 19 o 24.681  3.8298 6021.33    1766.27   6021.33    1766.27   0.0000     0.0000    24.681  3.8298 ?       ?      0.000000       3.829762  
1 1 1 6   -25 20 o 21.655  3.5963 4649.53    1451.25   0.0000     0.0000    4649.53    1451.25   ?       ?      21.655  3.5963 0.000000       3.596305  
1 1 1 6   -25 21 o 47.463  1.9330 21788.20   1768.08   23441.38   2589.52   20344.42   2419.97   49.195  2.7364 45.819  2.7475 3.376225       3.877727  
1 1 1 6   -25 22 o 24.190  2.5238 5711.92    1161.73   5902.14    1656.63   5527.87    1629.57   24.460  3.6159 23.645  3.6890 0.8149071      5.165615  
1 1 1 6   -25 23 o 12.870  3.2601 1661.44    811.065   1253.93    1155.44   2057.29    1138.78   11.984  4.1246 14.382  3.9701 -2.397914      5.724840  
1 1 1 6   -25 24 o 23.109  2.3314 5209.14    1026.28   5736.37    1613.14   4850.65    1330.20   24.113  3.5720 22.185  3.1968 1.927395       4.793642  
1 1 1 6   -24 0  o 56.436  2.4568 30812.78   2671.23   35713.60   3872.61   26364.64   3689.42   60.725  3.3148 52.123  3.6891 8.602886       4.959536  
1 1 1 6   -24 1  o 95.205  4.3560 87705.51   7987.77   0.0000     0.0000    87705.51   7987.77   ?       ?      95.205  4.3560 0.000000       4.356007  
1 1 1 6   -24 2  o 38.548  3.3252 14455.20   2451.26   14455.20   2451.26   0.0000     0.0000    38.548  3.3252 ?       ?      0.000000       3.325211  
1 1 1 6   -24 3  o 74.981  2.7819 54362.38   4021.32   49442.62   5794.42   58933.52   5585.35   71.432  4.2191 78.035  3.7169 -6.602661      5.622863  
1 1 1 6   -24 4  o 22.138  2.3853 4787.07    1003.67   5035.04    1434.02   4548.95    1405.23   22.584  3.3927 21.425  3.5183 1.159418       4.887566  
1 1 1 6   -24 5  o 43.130  2.3673 18015.91   1964.19   19344.35   2883.31   16865.59   2683.06   44.632  3.3701 41.657  3.3637 2.974453       4.761498  
1 1 1 6   -24 6  o 46.149  2.3889 20620.19   2121.80   23747.36   3100.35   17865.12   2910.05   49.484  3.2625 42.867  3.5469 6.617290       4.819152  
1 1 1 6   -24 7  o 79.502  2.8248 61109.34   4330.14   63670.96   6222.15   58703.61   6029.86   81.105  3.9847 77.867  4.0235 3.237923       5.662684  
1 1 1 6   -24 8  o 6.7117  2.6880 202.789    528.919   555.508    792.278   -80.8009   710.409   8.9406  3.3689 6.8578  2.9552 2.082842       4.481411  
1 1 1 6   -24 9  o 50.804  2.4122 24978.90   2359.93   26424.73   3396.13   23628.85   3281.71   52.203  3.3870 49.346  3.4657 2.856621       4.845872  
1 1 1 6   -24 10 o 22.372  2.4227 4889.55    1030.04   3835.03    1483.65   5870.76    1431.15   19.567  4.0594 24.462  3.0989 -4.895235      5.107058  
1 1 1 6   -24 11 o 32.727  2.3470 10395.24   1473.50   7981.60    2149.79   12533.83   2023.60   28.469  4.0220 35.908  2.9440 -7.438330      4.984340  
1 1 1 6   -24 12 o 29.744  2.3758 8597.04    1353.36   9812.13    1980.99   7533.58    1853.27   31.708  3.2825 27.706  3.5447 4.001427       4.831113  
1 1 1 6   -24 13 o 36.392  2.3720 12842.75   1657.99   17228.65   2388.09   8761.41    2303.69   42.137  2.9534 29.842  4.1060 12.29459       5.057821  
1 1 1 6   -24 14 o 21.921  2.6331 4707.13    1092.44   5397.98    1582.57   4078.29    1509.88   23.368  3.6240 20.196  4.0126 3.172337       5.406919  
1 1 1 6   -24 15 o 47.773  2.4067 22093.44   2213.21   21558.70   3136.98   22623.42   3122.98   47.123  3.4714 48.286  3.3702 -1.162956      4.838245  
1 1 1 6   -24 16 o 10.518  3.0246 1091.24    647.110   1048.16    778.118   1187.86    1165.28   10.554  3.3774 11.821  4.1380 -1.267325      5.341350  
1 1 1 6   -24 17 o 33.507  2.7677 10915.23   1775.03   10915.23   1775.03   0.0000     0.0000    33.507  2.7677 ?       ?      0.000000       2.767727  
1 1 1 6   -24 18 o 45.635  3.3563 20217.76   2937.26   0.0000     0.0000    20217.76   2937.26   ?       ?      45.635  3.3563 0.000000       3.356342  
1 1 1 6   -24 19 o 26.516  2.2767 6839.14    1154.58   8106.97    1571.43   5351.84    1702.02   28.834  2.8597 23.222  3.9356 5.611971       4.864853  
1 1 1 6   -24 20 o 12.583  3.2051 1587.79    780.878   1206.17    1139.53   1925.65    1072.20   11.815  4.0947 13.918  3.8562 -2.103351      5.624683  
1 1 1 6   -24 21 o 21.446  2.3222 4493.00    946.436   4660.18    1521.06   4387.38    1208.97   21.655  3.7742 21.097  3.0562 0.5579815      4.856447  
1 1 1 6   -24 22 o 18.519  2.7747 3385.20    961.822   2698.98    1384.10   4026.03    1337.54   16.422  4.3105 20.119  3.5734 -3.696451      5.599052  
1 1 1 6   -24 23 f 20.170  2.5166 3989.26    959.002   4193.09    1291.84   3739.04    1431.33   20.571  3.3682 19.324  3.9683 1.246792       5.205018  
1 1 1 6   -24 24 o 25.442  2.0136 6289.60    981.308   5421.98    1389.80   7152.21    1385.77   23.487  3.1428 27.083  2.6848 -3.595514      4.133424  
1 1 1 6   -24 25 o 26.461  3.5682 6883.56    1777.00   0.0000     0.0000    6883.56    1777.00   ?       ?      26.461  3.5682 0.000000       3.568244  
1 1 1 6   -23 0  o 61.660  2.5210 36772.70   2995.61   41078.30   4349.26   32886.61   4131.95   65.131  3.4703 58.242  3.6926 6.889153       5.067338  
1 1 1 6   -23 1  o 72.084  2.6930 50243.26   3742.28   50640.02   5412.38   49879.84   5180.04   72.314  3.8899 71.775  3.7501 0.5389557      5.403204  
1 1 1 6   -23 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -23 3  o 60.978  2.5575 35967.67   3005.11   32980.23   4357.25   38677.74   4150.05   58.313  3.8915 63.197  3.4130 -4.884705      5.176127  
1 1 1 6   -23 4  o 64.313  2.5787 40003.71   3196.30   45859.93   4645.81   34740.41   4404.36   68.826  3.5068 59.859  3.8301 8.967072       5.192992  
1 1 1 6   -23 5  o 57.350  2.4893 31818.62   2750.46   33265.91   3987.73   30505.32   3798.63   58.588  3.5410 56.096  3.5242 2.491844       4.995856  
1 1 1 6   -23 6  o 35.379  2.3042 12137.69   1565.77   12402.57   2286.22   11903.69   2148.82   35.681  3.3572 34.963  3.2185 0.7184372      4.650800  
1 1 1 6   -23 7  o 17.653  2.6068 3074.18    862.010   2734.55    1275.57   3359.66    1169.46   16.501  4.0366 18.357  3.4247 -1.856195      5.293642  
1 1 1 6   -23 8  o 15.160  2.7637 2288.64    779.307   2405.54    1131.08   2183.00    1075.25   15.478  3.8101 14.755  3.7625 0.7230129      5.354692  
1 1 1 6   -23 9  o 70.099  2.6687 47517.10   3606.23   49431.07   5162.06   45692.50   5040.09   71.450  3.7542 68.684  3.8147 2.766159       5.352223  
1 1 1 6   -23 10 o 38.661  2.3283 14484.78   1730.29   16788.55   2499.76   12365.76   2397.44   41.579  3.1362 35.611  3.5326 5.968079       4.723866  
1 1 1 6   -23 11 o 30.766  2.3580 9193.59    1390.34   8481.21    2031.67   9821.05    1906.75   29.411  3.6557 31.736  3.1528 -2.325031      4.827422  
1 1 1 6   -23 12 o 45.544  2.3884 20084.66   2093.44   23298.53   3022.15   17120.04   2902.60   49.016  3.2103 41.951  3.6180 7.064564       4.836985  
1 1 1 6   -23 13 o 37.370  2.3585 13538.29   1693.44   17444.49   2456.77   10002.29   2337.46   42.396  3.0204 31.952  3.8666 10.44472       4.906472  
1 1 1 6   -23 14 o 36.550  1.8913 12934.30   1330.44   10612.72   2276.77   14138.13   1639.49   32.952  3.6382 38.199  2.2321 -5.247276      4.268377  
1 1 1 6   -23 15 o 19.422  3.3527 3746.76    1212.07   3746.76    1212.07   0.0000     0.0000    19.422  3.3527 ?       ?      0.000000       3.352705  
1 1 1 6   -23 16 o 46.933  2.5649 21332.63   2315.94   0.0000     0.0000    21332.63   2315.94   ?       ?      46.933  2.5649 0.000000       2.564942  
1 1 1 6   -23 17 o 37.641  2.3599 13734.62   1706.81   18195.86   2520.12   9954.17    2319.88   43.304  3.0326 31.876  3.8462 11.42744       4.897941  
1 1 1 6   -23 18 o 20.700  2.3295 4190.00    915.086   4001.95    1471.14   4308.67    1168.70   20.009  3.9473 20.914  2.9776 -0.9047852     4.944424  
1 1 1 6   -23 19 o 55.352  2.4850 29643.91   2649.62   31000.88   3774.54   28325.65   3720.32   56.555  3.4727 54.043  3.5849 2.512211       4.991077  
1 1 1 6   -23 20 o 31.108  2.0520 9384.74    1225.84   9498.97    1562.90   9202.13    1976.10   31.255  2.6132 30.684  3.3913 0.5717201      4.281322  
1 1 1 6   -23 21 o 26.482  2.1129 6815.01    1071.65   7608.93    1789.82   6371.33    1338.00   27.865  3.3960 25.539  2.7565 2.326445       4.373909  
1 1 1 6   -23 22 o 52.317  2.4629 26487.37   2481.40   27022.35   3523.57   25961.02   3495.05   52.786  3.4758 51.732  3.5193 1.054527       4.946392  
1 1 1 6   -23 23 o 30.327  2.4009 8936.32    1394.65   9006.97    1988.38   8867.91    1956.66   30.346  3.4544 30.111  3.4257 0.2349529      4.864980  
1 1 1 6   -23 24 o 18.819  2.7829 3493.68    980.920   3262.75    1399.71   3716.54    1375.08   18.023  4.1124 19.280  3.8282 -1.256485      5.618459  
1 1 1 6   -23 25 o 16.244  2.9248 2626.22    883.783   2511.79    1283.83   2729.29    1218.44   15.841  4.1483 16.482  3.8908 -0.6409197     5.687405  
1 1 1 6   -23 26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -22 0  o 59.028  2.4712 33703.10   2810.81   40014.93   4093.36   28071.51   3866.50   64.289  3.3081 53.788  3.7457 10.50140       4.997331  
1 1 1 6   -22 1  o 39.976  2.2658 15480.63   1742.05   17700.52   2550.96   13540.69   2384.69   42.701  3.1148 37.298  3.3462 5.403778       4.571580  
1 1 1 6   -22 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -22 3  o 53.261  2.4482 27449.48   2511.44   28451.99   3663.75   26560.86   3449.37   54.168  3.5214 52.335  3.4318 1.833073       4.917071  
1 1 1 6   -22 4  o 67.101  2.6240 43543.75   3393.75   48835.03   4907.09   38692.38   4698.67   71.025  3.5892 63.183  3.8693 7.842178       5.277647  
1 1 1 6   -22 5  o 135.931 3.9009 178563.20  10229.71  205124.59  14579.60  152806.70  14356.97  145.658 5.1913 125.657 5.9330 20.00034       7.883535  
1 1 1 6   -22 6  o 61.871  2.5673 37027.71   3060.91   37131.31   4390.53   36929.72   4269.55   61.901  3.6895 61.738  3.5965 0.1633797      5.152391  
1 1 1 6   -22 7  o 102.258 3.2386 101071.30  6387.57   105166.60  9112.68   97115.39   8956.13   104.263 4.5366 100.179 4.6419 4.083153       6.490584  
1 1 1 6   -22 8  o 41.374  2.3378 16582.45   1860.38   16881.55   2672.19   16301.12   2591.60   41.678  3.3481 40.954  3.3048 0.7239647      4.704362  
1 1 1 6   -22 9  o 22.784  2.4663 5071.46    1067.94   3805.37    1554.31   6203.62    1469.82   19.474  4.2523 25.158  3.0901 -5.683809      5.256504  
1 1 1 6   -22 10 o 24.798  2.4482 5996.00    1157.20   4920.10    1699.61   6925.78    1579.98   22.219  4.1123 26.597  3.1362 -4.378153      5.171747  
1 1 1 6   -22 11 o 42.365  1.9625 17367.42   1601.26   16194.44   2766.84   17958.13   1963.48   40.799  3.5468 43.060  2.3703 -2.261097      4.265939  
1 1 1 6   -22 12 o 141.845 4.0439 194437.70  11066.21  215304.09  15706.17  173867.20  15594.39  149.223 5.4593 134.051 6.0393 15.17247       8.141081  
1 1 1 6   -22 13 o 40.011  3.3561 15566.80   2569.34   15566.80   2569.34   0.0000     0.0000    40.011  3.3561 ?       ?      0.000000       3.356067  
1 1 1 6   -22 14 o 64.946  3.6555 40858.30   4566.34   0.0000     0.0000    40858.30   4566.34   ?       ?      64.946  3.6555 0.000000       3.655457  
1 1 1 6   -22 15 o 20.975  1.7684 4278.33    709.653   3075.40    1245.46   4856.63    863.547   17.509  3.7932 22.335  2.0239 -4.826384      4.299374  
1 1 1 6   -22 16 o 50.165  2.0707 24341.03   2001.78   22273.21   2522.89   27855.28   3288.95   47.950  2.7358 53.615  3.1909 -5.665291      4.203148  
1 1 1 6   -22 17 o 34.453  2.2399 11510.57   1482.30   11511.04   2111.74   11510.11   2081.17   34.377  3.2183 34.380  3.1702 -0.3070831E-02 4.517506  
1 1 1 6   -22 18 o 19.983  1.9227 3891.51    732.857   6409.70    1296.65   2709.51    888.355   25.627  2.6586 16.510  2.8914 9.116432       3.927887  
1 1 1 6   -22 19 o 31.240  2.3656 9477.47    1416.55   11247.43   2039.00   7826.24    1969.42   33.984  3.1423 28.228  3.7018 5.756138       4.855652  
1 1 1 6   -22 20 o 35.279  2.3589 12071.95   1597.95   11515.51   2285.00   12604.53   2235.49   34.357  3.4924 35.983  3.2520 -1.626415      4.772028  
1 1 1 6   -22 21 o 77.948  2.7104 58740.77   4073.94   64382.68   6013.10   53953.64   5538.90   81.566  3.8280 74.650  3.8551 6.915161       5.432824  
1 1 1 6   -22 22 o 14.253  3.1023 2038.17    829.602   2347.15    1224.50   1776.01    1127.91   15.323  4.0697 13.492  4.0248 1.830847       5.723799  
1 1 1 6   -22 23 o 12.885  3.2740 1665.03    816.211   1871.12    1208.40   1492.12    1106.86   13.871  4.1726 12.591  4.0281 1.279770       5.799630  
1 1 1 6   -22 24 o 25.614  2.2115 6382.56    1083.26   6247.89    1406.95   6578.60    1697.56   25.267  2.9381 25.868  3.4867 -0.6015224     4.559568  
1 1 1 6   -22 25 o 10.581  3.3055 1069.72    749.382   1304.63    1073.63   846.556    1046.46   11.966  3.9766 10.580  3.8939 1.386011       5.565609  
1 1 1 6   -22 26 o 10.415  3.3170 1024.07    751.207   944.817    1062.73   1103.21    1062.00   10.896  3.9372 11.345  3.9518 -0.4491014     5.578345  
1 1 1 6   -21 0  o 52.882  2.4122 27059.82   2456.98   27851.81   3569.69   26346.87   3386.89   53.594  3.4675 52.126  3.3828 1.468731       4.844249  
1 1 1 6   -21 1  o 22.454  2.2170 4915.65    948.822   6973.59    1415.10   3234.83    1278.89   26.729  2.7820 17.964  3.8050 8.765619       4.713550  
1 1 1 6   -21 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -21 3  o 119.736 5.1678 138693.00  11921.56  138693.00  11921.56  0.0000     0.0000    119.736 5.1678 ?       ?      0.000000       5.167778  
1 1 1 6   -21 4  f 82.554  2.8922 65888.23   4603.95   66879.02   6618.05   64959.08   6408.91   83.121  4.1358 81.919  4.0637 1.201180       5.798169  
1 1 1 6   -21 5  o 115.946 3.5141 129929.10  7859.60   134687.41  11207.60  125324.60  11024.95  118.001 4.9290 113.814 5.0283 4.187042       7.041229  
1 1 1 6   -21 6  o 96.468  3.1332 89955.23   5829.52   93085.66   8322.14   86939.41   8168.37   98.085  4.4046 94.782  4.4752 3.303543       6.279171  
1 1 1 6   -21 7  o 48.075  2.3976 22372.31   2218.96   22118.10   3181.14   22613.21   3096.73   47.734  3.4746 48.277  3.3421 -0.5434608     4.821081  
1 1 1 6   -21 8  o 95.996  3.1220 89077.41   5780.10   90663.42   8228.39   87532.42   8121.25   96.798  4.4133 95.107  4.4338 1.690598       6.255869  
1 1 1 6   -21 9  o 59.461  2.5356 34202.57   2905.04   33324.07   4162.51   35036.80   4056.26   58.630  3.6951 60.135  3.5080 -1.504833      5.095058  
1 1 1 6   -21 10 o 37.014  2.3657 13283.36   1682.17   16363.83   2435.60   10473.68   2326.09   41.050  3.0951 32.720  3.7487 8.329437       4.861319  
1 1 1 6   -21 11 f 99.580  4.5507 95950.88   8728.34   95950.88   8728.34   0.0000     0.0000    99.580  4.5507 ?       ?      0.000000       4.550715  
1 1 1 6   -21 12 o 131.784 5.4241 167981.41  13775.03  0.0000     0.0000    167981.41  13775.03  ?       ?      131.784 5.4241 0.000000       5.424113  
1 1 1 6   -21 13 o 49.898  2.3709 24096.29   2278.21   23847.76   3244.56   24338.00   3199.66   49.579  3.4094 50.094  3.3262 -0.5149956     4.763179  
1 1 1 6   -21 14 o 25.714  1.7677 6414.90    872.471   7654.17    1606.51   5896.49    1039.06   27.992  3.0195 24.612  2.2095 3.379818       3.741557  
1 1 1 6   -21 15 o 35.220  1.8034 12009.44   1222.56   11172.00   1474.72   13849.70   2186.11   33.939  2.2629 37.751  3.0238 -3.812012      3.776791  
1 1 1 6   -21 16 o 36.692  2.2522 13048.70   1588.21   13581.90   2261.46   12529.79   2230.97   37.371  3.1632 35.875  3.2555 1.495682       4.539195  
1 1 1 6   -21 17 o 6.3337  2.5860 133.967    500.280   -146.1940  701.546   423.850    713.614   6.6611  2.9032 8.2440  3.1753 -1.582833      4.302400  
1 1 1 6   -21 18 o 38.247  2.2641 14174.35   1664.80   12646.42   2366.48   15671.44   2342.47   36.025  3.4433 40.171  3.0421 -4.145584      4.594626  
1 1 1 6   -21 19 o 21.278  2.5645 4435.37    1032.58   4356.83    1507.04   4504.86    1417.64   20.908  3.8750 21.311  3.5708 -0.4030590     5.269355  
1 1 1 6   -21 20 o 37.463  1.9975 13590.61   1439.94   14084.57   1822.73   12770.55   2348.54   38.111  2.4902 36.208  3.3984 1.903034       4.213095  
1 1 1 6   -21 21 o 25.469  2.4879 6323.38    1208.13   6022.92    1754.38   6594.38    1666.15   24.688  3.8015 25.910  3.4127 -1.221664      5.108624  
1 1 1 6   -21 22 f 85.307  2.8709 70348.84   4722.89   70920.65   6845.41   69829.41   6524.50   85.600  4.1533 84.946  3.9883 0.6547699      5.758171  
1 1 1 6   -21 23 o 32.973  2.0093 10537.45   1273.45   10851.06   2176.53   10374.22   1570.27   33.347  3.4285 32.682  2.5071 0.6650581      4.247384  
1 1 1 6   -21 24 o 81.514  2.7945 64235.61   4392.60   68182.16   6421.20   60764.34   6022.14   83.936  3.9726 79.229  3.9483 4.706955       5.600894  
1 1 1 6   -21 25 o 30.679  2.6440 9155.84    1551.22   9155.84    1551.22   0.0000     0.0000    30.679  2.6440 ?       ?      0.000000       2.643955  
1 1 1 6   -21 26 o 32.946  2.0480 10521.29   1296.58   10976.36   1637.06   9755.35    2123.82   33.620  2.5402 31.587  3.5426 2.032686       4.359174  
1 1 1 6   -21 27 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -20 0  o 194.672 5.2426 366203.50  19691.82  369840.31  27977.99  362633.19  27720.68  195.567 7.4213 193.649 7.4262 1.917862       10.49876  
1 1 1 6   -20 1  o 57.578  2.4669 32070.53   2736.69   37003.84   3953.38   27531.34   3792.17   61.815  3.3239 53.268  3.7095 8.547775       4.980811  
1 1 1 6   -20 2  o 120.358 5.0700 140125.50  11758.21  0.0000     0.0000    140125.50  11758.21  ?       ?      120.358 5.0700 0.000000       5.070040  
1 1 1 6   -20 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -20 4  o 141.104 4.0348 192413.20  10983.73  204425.50  15634.58  180707.09  15434.05  145.395 5.5785 136.675 5.8610 8.719711       8.091392  
1 1 1 6   -20 5  o 92.800  3.0601 83246.31   5476.71   89395.80   7823.95   77338.21   7668.85   96.126  4.2249 89.384  4.4567 6.742096       6.141031  
1 1 1 6   -20 6  o 50.416  2.4220 24600.13   2351.27   26038.80   3380.03   23251.15   3272.96   51.818  3.3963 48.947  3.4853 2.871120       4.866443  
1 1 1 6   -20 7  o 63.444  2.5812 38931.46   3155.95   39082.43   4512.09   38786.86   4415.84   63.512  3.6946 63.275  3.6289 0.2376251      5.178743  
1 1 1 6   -20 8  o 78.868  2.8154 60138.03   4281.27   66386.72   6108.32   54104.31   6002.33   82.828  3.8291 74.738  4.1752 8.090347       5.665178  
1 1 1 6   -20 9  o 223.589 8.3872 483405.69  36151.48  483405.69  36151.48  0.0000     0.0000    223.589 8.3872 ?       ?      0.000000       8.387186  
1 1 1 6   -20 10 o 48.954  2.6314 23207.28   2478.59   0.0000     0.0000    23207.28   2478.59   ?       ?      48.954  2.6314 0.000000       2.631413  
1 1 1 6   -20 11 o 46.151  2.3876 20621.54   2120.77   24181.01   3093.76   17466.18   2912.85   49.938  3.2252 42.378  3.5930 7.559948       4.828164  
1 1 1 6   -20 12 o 68.424  2.4747 45267.20   3264.70   39981.26   4345.48   52116.99   4946.69   64.251  3.5155 73.383  3.5006 -9.132225      4.961145  
1 1 1 6   -20 13 o 115.504 3.6795 128953.40  8197.00   136570.00  11603.74  121366.80  11580.90  118.818 5.0686 111.983 5.3707 6.835449       7.384745  
1 1 1 6   -20 14 o 68.666  2.6325 45595.93   3484.48   43470.14   4954.24   47676.93   4901.77   66.986  3.8459 70.174  3.6293 -3.188141      5.287994  
1 1 1 6   -20 15 o 82.028  2.8516 65050.05   4510.42   68861.29   6404.14   61298.77   6353.56   84.356  3.9420 79.568  4.1491 4.788002       5.723166  
1 1 1 6   -20 16 o 18.748  2.3773 3448.59    841.419   2992.52    1193.43   3899.36    1186.49   17.275  3.6893 19.844  3.2053 -2.568327      4.887240  
1 1 1 6   -20 17 o 85.772  2.8551 71116.76   4722.72   70993.38   6846.90   71228.73   6522.75   85.644  4.1520 85.796  3.9473 -0.1518402     5.728909  
1 1 1 6   -20 18 o 42.126  1.8995 17170.56   1541.35   16313.49   1893.69   18852.98   2653.17   41.033  2.4002 44.075  3.1376 -3.042156      3.950350  
1 1 1 6   -20 19 o 50.814  2.3848 24987.30   2333.77   22754.94   3314.80   27181.42   3286.29   48.413  3.5705 52.958  3.2286 -4.545105      4.813796  
1 1 1 6   -20 20 o 58.719  2.5210 33354.81   2852.14   31693.78   4068.12   34960.53   3999.80   57.171  3.7045 60.072  3.4625 -2.900352      5.070702  
1 1 1 6   -20 21 o 53.407  2.4664 27600.54   2536.96   27325.37   3620.27   27866.04   3556.19   53.078  3.5523 53.609  3.4533 -0.5313339     4.954169  
1 1 1 6   -20 22 o 40.434  2.3830 15841.88   1852.56   17330.96   2653.64   14426.16   2587.46   42.238  3.2788 38.492  3.5197 3.746609       4.810285  
1 1 1 6   -20 23 o 44.341  2.4017 19040.72   2048.97   20888.46   2925.89   17262.57   2870.26   46.394  3.2869 42.132  3.5610 4.262943       4.846027  
1 1 1 6   -20 24 o 12.751  3.3002 1628.75    818.874   1821.75    1213.71   1467.50    1109.43   13.730  4.1926 12.520  4.0354 1.209189       5.819139  
1 1 1 6   -20 25 o 50.260  2.4508 24449.56   2371.61   22498.72   3367.40   26369.59   3340.70   48.132  3.6499 52.151  3.3344 -4.019390      4.943705  
1 1 1 6   -20 26 o 15.920  2.9589 2526.33    876.230   2449.72    1223.24   2607.06    1255.75   15.635  4.0269 16.118  4.0420 -0.4831171     5.705558  
1 1 1 6   -20 27 o 42.408  2.4054 17422.08   1961.96   16669.49   2769.80   18179.94   2779.49   41.402  3.4969 43.261  3.3531 -1.859257      4.844689  
1 1 1 6   -19 0  o 76.897  2.7787 57171.71   4119.68   57783.29   5907.39   56592.68   5748.10   77.255  3.9728 76.456  3.9059 0.7987289      5.571303  
1 1 1 6   -19 1  o 197.938 5.3011 378588.19  20245.73  402343.59  28744.13  355200.69  28520.74  203.995 7.3081 191.639 7.7221 12.35591       10.63197  
1 1 1 6   -19 2  o 228.105 5.9201 502762.19  26057.06  614321.00  36990.44  392878.81  36711.63  252.116 7.6060 201.489 9.4610 50.62698       12.13927  
1 1 1 6   -19 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -19 4  o 79.675  4.0730 61457.55   6246.30   61457.55   6246.30   0.0000     0.0000    79.675  4.0730 ?       ?      0.000000       4.073011  
1 1 1 6   -19 5  o 84.030  2.8959 68262.55   4692.49   81887.14   6705.77   55189.19   6568.72   92.011  3.7818 75.465  4.5280 16.54614       5.899588  
1 1 1 6   -19 6  o 142.739 4.0737 196896.91  11218.12  204639.00  15930.25  189280.59  15800.18  145.467 5.6815 139.885 5.8617 5.581253       8.163292  
1 1 1 6   -19 7  o 139.339 5.6930 187788.59  15287.30  187788.59  15287.30  0.0000     0.0000    139.339 5.6930 ?       ?      0.000000       5.693038  
1 1 1 6   -19 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -19 9  o 66.300  2.6176 42511.68   3345.02   52466.04   4807.60   33170.60   4657.15   73.634  3.3899 58.463  4.1518 15.17074       5.359958  
1 1 1 6   -19 10 o 42.357  2.2968 17374.74   1871.71   20300.41   2678.28   14581.91   2616.77   45.750  3.0488 38.699  3.5406 7.051136       4.672313  
1 1 1 6   -19 11 o 49.137  2.0039 23352.44   1897.54   24057.94   3207.51   22972.58   2353.57   49.802  3.3545 48.711  2.5104 1.090733       4.189847  
1 1 1 6   -19 12 o 32.651  2.2385 10342.32   1402.96   9972.08    2004.04   10698.17   1964.72   31.967  3.2933 33.140  3.1060 -1.173353      4.526927  
1 1 1 6   -19 13 o 81.263  2.8404 63843.79   4450.76   67584.48   6321.46   60166.66   6267.52   83.569  3.9279 78.828  4.1314 4.740509       5.700638  
1 1 1 6   -19 14 o 101.708 3.2151 99987.31   6307.23   109742.50  8947.49   90352.09   8892.30   106.518 4.3588 96.614  4.7808 9.904739       6.469522  
1 1 1 6   -19 15 f 79.599  2.8119 61256.86   4315.79   57922.96   6124.36   64545.61   6082.75   77.341  4.1151 81.667  3.8678 -4.325729      5.647480  
1 1 1 6   -19 16 o 40.496  1.8763 15869.02   1463.39   18569.39   2588.15   14600.02   1774.22   43.744  3.0834 38.812  2.3785 4.932720       3.894174  
1 1 1 6   -19 17 o 78.321  2.5727 59295.55   3886.07   56371.38   5494.92   62221.44   5496.54   76.315  3.7398 80.194  3.5579 -3.879471      5.161882  
1 1 1 6   -19 18 o 84.880  2.8353 69645.59   4641.12   71246.13   6740.13   68202.47   6400.14   85.801  4.0794 83.949  3.9588 1.851181       5.684509  
1 1 1 6   -19 19 o 30.260  2.2373 8890.31    1298.20   10113.10   1847.14   7696.76    1824.93   32.223  3.0029 28.022  3.4446 4.200834       4.569736  
1 1 1 6   -19 20 o 41.887  2.3522 16994.99   1895.09   19832.92   2754.13   14443.04   2611.68   45.209  3.1747 38.512  3.5515 6.697529       4.763601  
1 1 1 6   -19 21 o 28.579  2.4032 7942.35    1314.11   7127.02    1909.23   8676.32    1811.48   26.905  3.7784 29.805  3.1971 -2.899521      4.949543  
1 1 1 6   -19 22 o 57.779  2.5157 32297.23   2800.42   37400.75   3989.75   27341.22   3931.67   62.146  3.3365 53.072  3.8625 9.074726       5.104054  
1 1 1 6   -19 23 o 20.544  2.6893 4145.26    1041.41   4461.09    1518.98   3865.14    1430.54   21.165  3.8584 19.661  3.9052 1.503513       5.489797  
1 1 1 6   -19 24 o 17.302  2.9274 2970.64    943.296   3964.39    1384.68   2110.09    1288.55   19.939  3.7331 14.658  4.2837 5.281619       5.682117  
1 1 1 6   -19 25 o 47.990  2.4310 22295.32   2245.70   19991.82   3191.77   24553.55   3160.25   45.353  3.6756 50.320  3.2697 -4.967346      4.919471  
1 1 1 6   -19 26 o 63.431  2.6066 38917.28   3186.33   41036.64   4514.65   36813.80   4497.70   65.091  3.6056 61.629  3.7975 3.462341       5.236482  
1 1 1 6   -19 27 o 21.827  2.3915 4655.61    991.596   4398.11    1302.06   5011.18    1530.01   21.089  3.3056 22.494  3.6469 -1.405039      4.922107  
1 1 1 6   -19 28 o 55.380  3.5730 29737.56   3800.91   0.0000     0.0000    29737.56   3800.91   ?       ?      55.380  3.5730 0.000000       3.572978  
1 1 1 6   -18 0  o 205.662 5.4799 408709.31  21745.57  436570.69  30847.12  381185.81  30659.49  212.498 7.5286 198.525 8.0133 13.97318       10.99518  
1 1 1 6   -18 1  o 105.235 3.3004 107040.80  6699.24   112915.10  9568.52   101392.60  9382.54   108.040 4.5965 102.361 4.7593 5.678795       6.616564  
1 1 1 6   -18 2  o 172.305 4.7083 286894.19  15652.43  319260.41  22254.97  255211.70  22018.68  181.722 6.3512 162.421 7.0364 19.30063       9.478865  
1 1 1 6   -18 3  o 83.269  4.0688 67112.35   6523.29   0.0000     0.0000    67112.35   6523.29   ?       ?      83.269  4.0688 0.000000       4.068835  
1 1 1 6   -18 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -18 5  o 67.102  2.6296 43544.70   3401.00   47642.58   4862.62   39620.35   4758.55   70.150  3.6014 63.939  3.8719 6.210964       5.287854  
1 1 1 6   -18 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -18 7  o 14.883  2.4068 2193.65    668.190   0.0000     0.0000    2193.65    668.190   ?       ?      14.883  2.4068 0.000000       2.406837  
1 1 1 6   -18 8  o 137.342 3.9528 182291.09  10473.32  188758.09  14850.72  175891.91  14772.61  139.706 5.5151 134.846 5.6855 4.860138       7.920941  
1 1 1 6   -18 9  o 53.104  2.4145 27286.93   2469.72   24378.33   3520.45   30105.62   3465.61   50.112  3.6630 55.744  3.2331 -5.631172      4.885741  
1 1 1 6   -18 10 o 102.881 3.2663 102307.40  6481.39   100810.10  9265.49   103742.10  9069.77   102.068 4.7133 103.552 4.5464 -1.484222      6.548640  
1 1 1 6   -18 11 o 34.426  2.2439 11492.66   1483.70   8732.84    2117.44   14154.73   2079.60   29.838  3.7578 38.181  2.8407 -8.343760      4.710691  
1 1 1 6   -18 12 o 104.109 3.2692 104762.70  6564.81   99528.63   9311.79   109934.90  9256.56   101.413 4.7679 106.606 4.5063 -5.192421      6.560452  
1 1 1 6   -18 13 o 141.046 4.0332 192253.30  10974.79  192080.09  15547.17  192425.30  15494.36  140.923 5.7246 141.051 5.6998 -0.1277466     8.078296  
1 1 1 6   -18 14 o 71.799  2.3778 49832.70   3292.44   50293.18   4666.49   49376.25   4646.00   72.091  3.3610 71.429  3.3776 0.6624222      4.764946  
1 1 1 6   -18 15 o 33.363  3.2294 10849.00   2054.77   10849.00   2054.77   0.0000     0.0000    33.363  3.2294 ?       ?      0.000000       3.229394  
1 1 1 6   -18 16 o 13.537  2.1712 1814.05    548.433   1210.04    802.670   2342.94    751.098   11.184  3.4084 15.362  2.6261 -4.177226      4.302711  
1 1 1 6   -18 17 o 95.278  3.0844 87748.66   5667.93   93212.40   8057.03   82395.70   7974.93   98.159  4.2604 92.265  4.4891 5.893166       6.188992  
1 1 1 6   -18 18 o 83.490  2.8006 67383.71   4509.25   68244.66   6568.37   66616.23   6201.51   83.971  4.0625 82.969  3.8811 1.001572       5.618445  
1 1 1 6   -18 19 o 82.497  2.6941 65787.29   4286.44   67802.99   6067.03   63778.33   6056.86   83.712  3.7625 81.179  3.8746 2.532944       5.400823  
1 1 1 6   -18 20 f 41.452  1.6160 16617.25   1291.16   18299.75   1839.94   14984.88   1812.33   43.478  2.1985 39.321  2.3980 4.157215       3.253278  
1 1 1 6   -18 21 o 50.134  1.9305 24305.83   1865.65   27348.28   2717.94   21595.09   2565.50   53.152  2.6562 47.206  2.8271 5.946136       3.879153  
1 1 1 6   -18 22 o 84.676  2.7926 69309.88   4560.44   77330.97   6491.10   61491.46   6408.58   89.411  3.7677 79.691  4.1787 9.719765       5.626432  
1 1 1 6   -18 23 o 40.397  2.1001 15800.22   1632.75   14747.50   2092.48   17438.94   2610.68   38.980  2.7983 42.375  3.2141 -3.395355      4.261543  
1 1 1 6   -18 24 o 70.331  2.6916 47832.99   3649.04   45744.32   5174.43   49899.36   5146.72   68.717  3.9153 71.790  3.7250 -3.072853      5.404201  
1 1 1 6   -18 25 o 62.724  2.5889 38054.42   3129.32   37680.38   4435.09   38425.26   4416.03   62.358  3.6994 62.977  3.6465 -0.6185760     5.194518  
1 1 1 6   -18 26 o 33.174  2.3946 10682.21   1523.81   9506.97    2173.68   11817.88   2136.77   31.161  3.6832 34.836  3.2123 -3.675358      4.887168  
1 1 1 6   -18 27 o 45.153  2.0663 19728.36   1797.05   20335.95   2265.91   18698.34   2950.25   45.819  2.5710 43.865  3.5120 1.954834       4.352518  
1 1 1 6   -18 28 o 50.974  2.4656 25148.85   2419.97   22988.60   3410.64   27339.04   3434.20   48.656  3.6565 53.103  3.3660 -4.447578      4.969890  
1 1 1 6   -17 0  o 161.568 4.4536 252256.59  13883.01  296738.81  19726.63  208604.30  19541.76  175.205 5.8383 146.819 6.9115 28.38637       9.047348  
1 1 1 6   -17 1  o 138.559 3.9879 185537.00  10659.97  192697.00  15180.62  178572.00  14972.47  141.156 5.5798 135.870 5.7189 5.286087       7.989995  
1 1 1 6   -17 2  o 215.833 5.7014 450131.69  23743.66  495209.69  33696.66  405680.00  33461.79  226.330 7.7206 204.795 8.4789 21.53470       11.46733  
1 1 1 6   -17 3  o 128.570 3.7657 159754.00  9339.92   175421.50  13290.45  144466.41  13128.32  134.688 5.1189 122.189 5.5782 12.49892       7.570942  
1 1 1 6   -17 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -17 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -17 6  o 23.565  1.6824 5389.28    760.578   8343.90    1527.06   4414.53    877.112   29.268  2.7333 21.272  2.1653 7.996624       3.486984  
1 1 1 6   -17 7  o 104.178 3.2675 104901.40  6565.84   112280.00  9318.26   97625.59   9253.08   107.740 4.4883 100.436 4.7843 7.303398       6.560053  
1 1 1 6   -17 8  o 105.309 3.2858 107190.00  6674.21   122576.10  9470.58   92008.89   9407.26   112.584 4.3641 97.486  5.0136 15.09826       6.646941  
1 1 1 6   -17 9  o 168.489 4.6356 274329.00  15069.43  292730.91  21343.33  256036.70  21279.59  173.998 6.3624 162.695 6.7876 11.30324       9.303288  
1 1 1 6   -17 10 o 61.155  2.5182 36174.57   2967.72   39675.04   4222.06   32756.02   4172.37   64.008  3.4280 58.123  3.7369 5.885132       5.071064  
1 1 1 6   -17 11 o 54.343  2.4280 28572.63   2541.73   26643.79   3615.21   30457.99   3574.23   52.406  3.5939 56.065  3.3159 -3.659286      4.889909  
1 1 1 6   -17 12 o 90.033  2.9993 78358.43   5207.73   75763.46   7388.88   80919.91   7341.02   88.473  4.3378 91.449  4.1677 -2.976067      6.015453  
1 1 1 6   -17 13 o 85.759  2.8600 71095.39   4730.01   78293.26   6867.80   64600.28   6523.93   89.958  3.9629 81.688  4.1490 8.270393       5.737511  
1 1 1 6   -17 14 f 73.518  3.8535 52332.86   5451.96   52332.86   5451.96   0.0000     0.0000    73.518  3.8535 ?       ?      0.000000       3.853451  
1 1 1 6   -17 15 o 86.552  2.8123 72412.51   4694.54   68272.87   6643.80   76540.42   6634.37   83.986  4.1087 88.948  3.8715 -4.962006      5.645310  
1 1 1 6   -17 16 o 60.680  2.2830 35604.80   2670.61   38904.71   4210.60   33383.86   3454.32   63.381  3.4530 58.719  3.0567 4.661510       4.611588  
1 1 1 6   -17 17 o 114.989 3.5497 127798.10  7873.20   143428.20  10870.08  110549.50  11418.97  121.788 4.6301 106.855 5.5526 14.93326       7.229749  
1 1 1 6   -17 18 o 43.094  1.8944 17966.58   1572.72   18426.09   1943.30   17094.29   2677.46   43.622  2.3151 41.943  3.3329 1.679104       4.058012  
1 1 1 6   -17 19 o 46.691  1.9663 21087.84   1769.05   21112.88   2203.08   21042.37   2968.24   46.696  2.4516 46.563  3.3227 0.1322403      4.129224  
1 1 1 6   -17 20 o 76.613  2.7596 56749.74   4076.28   58254.79   5776.00   55256.36   5753.54   77.576  3.8676 75.543  3.9576 2.032585       5.533588  
1 1 1 6   -17 21 o 41.785  2.3690 16913.38   1903.81   20795.97   2775.92   13465.29   2615.98   46.302  3.1226 37.160  3.6942 9.142769       4.837107  
1 1 1 6   -17 22 o 51.165  2.1386 25322.39   2108.52   27949.50   2733.06   21459.68   3314.03   53.736  2.6417 46.999  3.6806 6.737194       4.530513  
1 1 1 6   -17 23 o 61.780  2.3721 36908.80   2824.84   35461.58   3734.82   38843.48   4318.24   60.516  3.2072 63.326  3.5452 -2.809669      4.780596  
1 1 1 6   -17 24 o 68.348  2.6628 45176.82   3508.08   41243.84   4974.00   49069.53   4948.47   65.235  3.9669 71.195  3.6109 -5.960167      5.364239  
1 1 1 6   -17 25 o 96.819  3.1454 90610.51   5873.37   94991.84   8315.18   86248.04   8297.26   99.089  4.3559 94.399  4.5648 4.689644       6.309671  
1 1 1 6   -17 26 o 60.644  2.3082 35563.45   2698.40   33671.57   4215.62   36876.64   3512.19   58.934  3.7230 61.728  2.9548 -2.793365      4.753061  
1 1 1 6   -17 27 o 18.209  2.6699 3270.00    911.010   3143.68    1230.43   3423.26    1355.33   17.712  3.7159 18.479  3.9195 -0.7671928     5.400960  
1 1 1 6   -17 28 o 46.793  2.4301 21199.73   2188.47   20200.30   3081.91   22216.27   3108.17   45.602  3.5269 47.847  3.3856 -2.244583      4.888902  
1 1 1 6   -16 0  o 105.214 3.2814 106996.20  6659.39   121523.80  9496.06   92937.87   9341.44   112.098 4.3950 97.981  4.9528 14.11676       6.621665  
1 1 1 6   -16 1  o 71.988  2.7003 50110.82   3747.35   51508.28   5388.38   48801.84   5214.99   72.935  3.8390 70.989  3.8180 1.946312       5.414351  
1 1 1 6   -16 2  o 93.529  4.4203 84657.19   7961.65   84657.19   7961.65   0.0000     0.0000    93.529  4.4203 ?       ?      0.000000       4.420348  
1 1 1 6   -16 3  o 48.367  3.2963 22694.21   3060.55   0.0000     0.0000    22694.21   3060.55   ?       ?      48.367  3.2963 0.000000       3.296257  
1 1 1 6   -16 4  o 91.446  4.2641 80923.13   7509.81   0.0000     0.0000    80923.13   7509.81   ?       ?      91.446  4.2641 0.000000       4.264142  
1 1 1 6   -16 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -16 6  o 67.528  2.6127 44097.26   3400.79   45156.94   4838.52   43062.67   4780.89   68.286  3.6827 66.677  3.7277 1.609489       5.239994  
1 1 1 6   -16 7  o 209.245 5.5721 423076.50  22496.71  439002.81  31847.07  407214.00  31783.31  213.082 7.7521 205.201 8.0358 7.881241       11.16554  
1 1 1 6   -16 8  o 48.371  2.0276 22632.19   1889.88   27548.49   3212.98   20031.43   2336.89   53.321  3.1340 45.468  2.6731 7.853134       4.119172  
1 1 1 6   -16 9  o 135.111 4.0332 176427.80  10511.99  197256.00  14257.40  151618.91  15560.30  142.833 5.1773 125.141 6.4604 17.69277       8.278963  
1 1 1 6   -16 10 o 172.989 5.0027 289201.19  16695.43  257789.59  25439.31  312966.41  22127.42  163.192 8.0972 179.919 6.3784 -16.72665      10.30771  
1 1 1 6   -16 11 o 129.247 3.7864 161441.80  9440.86   142055.09  13371.72  180711.00  13331.16  121.156 5.7312 136.708 5.0582 -15.55296      7.644073  
1 1 1 6   -16 12 o 204.665 5.4712 404757.69  21605.49  382779.41  30574.92  426678.09  30534.68  198.942 7.9743 210.073 7.5387 -11.13161      10.97366  
1 1 1 6   -16 13 o 164.467 4.7688 261409.00  15130.72  224432.80  22947.79  289848.19  20125.12  152.254 7.8307 173.150 6.0277 -20.89566      9.881968  
1 1 1 6   -16 14 o 58.495  2.4809 33099.29   2796.26   34682.72   3968.47   31537.95   3940.69   59.832  3.4491 57.037  3.5959 2.795544       4.982595  
1 1 1 6   -16 15 o 138.506 4.1581 185408.91  11109.58  190176.91  15001.26  179617.70  16532.80  140.229 5.5503 136.242 6.3006 3.987488       8.396658  
1 1 1 6   -16 16 o 54.252  2.1407 28464.94   2238.45   30988.35   3640.40   26930.82   2838.47   56.551  3.3483 52.737  2.7970 3.813934       4.362870  
1 1 1 6   -16 17 o 23.808  1.9044 5508.11    868.291   5478.63    1082.22   5561.38    1454.69   23.699  2.3976 23.778  3.2530 -0.7952690E-01 4.041094  
1 1 1 6   -16 18 o 164.419 4.8087 261261.41  15252.61  246814.50  23145.81  272350.41  20278.37  159.700 7.5260 167.827 6.2677 -8.127289      9.794069  
1 1 1 6   -16 19 o 35.142  2.2562 11973.92   1523.12   11483.23   2163.34   12456.25   2144.81   34.326  3.3041 35.779  3.1357 -1.452839      4.555212  
1 1 1 6   -16 20 o 63.829  2.5589 39403.26   3147.91   36922.36   4457.40   41871.77   4446.26   61.722  3.7573 65.757  3.5140 -4.034695      5.144450  
1 1 1 6   -16 21 o 84.282  2.8222 68668.16   4587.17   72060.14   6668.39   65621.25   6320.10   86.294  4.0124 82.341  3.9863 3.953018       5.655976  
1 1 1 6   -16 22 o 18.622  2.4754 3407.60    868.197   2864.50    1395.24   3750.77    1109.07   16.898  4.2734 19.475  3.0487 -2.577507      5.249459  
1 1 1 6   -16 23 o 51.560  2.1674 25715.04   2153.32   26842.93   2787.60   24046.26   3390.75   52.653  2.7510 49.776  3.5506 2.876789       4.491645  
1 1 1 6   -16 24 o 61.609  2.5651 36714.91   3045.28   34806.31   4317.40   38604.68   4296.03   59.921  3.7497 63.131  3.5378 -3.209309      5.155238  
1 1 1 6   -16 25 o 54.212  2.4809 28437.91   2590.48   26422.63   3670.30   30438.30   3656.72   52.182  3.6654 56.042  3.3946 -3.860352      4.995859  
1 1 1 6   -16 26 o 80.962  2.7716 63368.82   4327.18   64781.11   5929.54   61759.79   6329.10   81.821  3.7626 79.869  4.1172 1.952431       5.577521  
1 1 1 6   -16 27 o 23.770  2.2016 5502.72    999.174   5412.90    1608.70   5559.14    1274.90   23.393  3.6825 23.827  2.8255 -0.4340000     4.641573  
1 1 1 6   -16 28 o 64.585  2.6217 40343.54   3263.15   38568.66   4595.79   42148.06   4634.03   63.086  3.7897 65.967  3.6518 -2.880329      5.262792  
1 1 1 6   -16 29 o 34.004  2.3932 11220.40   1561.58   11127.16   2194.38   11316.08   2222.72   33.774  3.4110 34.061  3.4255 -0.2869568     4.834127  
1 1 1 6   -15 0  o 216.936 8.1810 455070.91  34212.66  455070.91  34212.66  0.0000     0.0000    216.936 8.1810 ?       ?      0.000000       8.180972  
1 1 1 6   -15 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -15 2  o 170.524 4.6612 280992.81  15335.86  320682.69  21786.63  242012.20  21591.06  182.132 6.2031 158.155 7.0871 23.97688       9.418320  
1 1 1 6   -15 3  o 232.454 6.1612 522130.31  27634.42  453577.50  39154.32  590171.88  39008.02  216.530 9.3857 247.088 8.1860 -30.55766      12.45397  
1 1 1 6   -15 4  o 231.671 6.0946 518614.19  27243.87  533984.38  38594.43  503348.31  38463.20  235.006 8.5179 228.147 8.7459 6.858780       12.20845  
1 1 1 6   -15 5  o 195.373 7.4287 369112.00  27978.06  0.0000     0.0000    369112.00  27978.06  ?       ?      195.373 7.4287 0.000000       7.428725  
1 1 1 6   -15 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -15 7  o 158.603 4.4138 243085.41  13506.21  260610.59  19131.54  225672.91  19069.93  164.173 6.0445 152.739 6.4797 11.43431       8.861324  
1 1 1 6   -15 8  o 205.690 5.4826 408822.00  21759.33  456422.91  30798.45  361382.09  30746.30  217.288 7.3500 193.280 8.2561 24.00761       11.05382  
1 1 1 6   -15 9  o 121.291 3.7174 142188.70  8697.24   133691.00  12726.59  149634.91  11913.17  117.532 5.6233 124.386 4.9694 -6.854027      7.504398  
1 1 1 6   -15 10 o 183.309 4.9751 324702.81  17595.83  334345.91  24902.77  315088.19  24865.78  185.950 6.9468 180.499 7.1475 5.450165       9.967229  
1 1 1 6   -15 11 o 66.332  2.3650 42539.50   3024.78   39907.82   4678.26   44429.93   3965.05   64.176  3.7916 67.764  3.0375 -3.588501      4.858275  
1 1 1 6   -15 12 o 123.734 3.6633 147965.59  8744.02   151448.30  12380.35  144499.09  12351.53  125.132 5.1340 122.217 5.2453 2.914230       7.339724  
1 1 1 6   -15 13 o 46.559  2.3352 20984.22   2092.98   19996.13   2970.95   21957.78   2949.02   45.378  3.4152 47.577  3.2287 -2.198818      4.699833  
1 1 1 6   -15 14 o 135.196 3.9047 176640.80  10184.14  178980.91  14413.47  174307.70  14391.64  136.035 5.4978 134.241 5.5634 1.793335       7.821527  
1 1 1 6   -15 15 o 105.412 4.6665 107506.30  9476.19   107506.30  9476.19   0.0000     0.0000    105.412 4.6665 ?       ?      0.000000       4.666483  
1 1 1 6   -15 16 o 107.654 3.3344 112014.40  6923.99   116253.70  9798.13   107785.70  9785.89   109.626 4.6385 105.543 4.8138 4.083382       6.684945  
1 1 1 6   -15 17 o 88.613  2.9365 75905.58   5018.33   64246.92   6992.42   88288.70   7206.39   81.447  4.4626 95.541  3.9140 -14.09369      5.935811  
1 1 1 6   -15 18 o 140.781 4.0258 191531.91  10933.90  190280.30  15465.90  192782.50  15459.83  140.261 5.7217 141.183 5.6817 -0.9223328     8.063462  
1 1 1 6   -15 19 o 18.821  1.9028 3455.39    682.111   2917.85    1205.11   3708.78    827.409   17.050  3.7610 19.470  2.2414 -2.419416      4.378258  
1 1 1 6   -15 20 o 79.630  2.8122 61305.14   4317.94   58352.48   6108.01   64254.87   6104.96   77.630  4.0886 81.481  3.8909 -3.851654      5.644106  
1 1 1 6   -15 21 o 52.701  2.4091 26874.35   2445.38   22454.86   3461.37   31278.15   3455.22   48.076  3.7579 56.826  3.1609 -8.749882      4.910525  
1 1 1 6   -15 22 o 44.973  2.0365 19570.11   1764.14   22449.37   2283.83   15310.56   2777.82   48.154  2.4640 39.650  3.6693 8.504154       4.419877  
1 1 1 6   -15 23 o 47.959  2.0600 22250.36   1903.50   22142.56   3164.67   22311.47   2382.71   47.762  3.4543 48.000  2.5799 -0.2377815     4.311395  
1 1 1 6   -15 24 o 35.834  2.3697 12453.17   1630.71   9374.13    2323.95   15439.76   2288.80   30.902  3.9869 39.875  2.9941 -8.972860      4.985990  
1 1 1 6   -15 25 o 37.747  2.3724 13812.32   1720.62   13253.91   2446.14   14359.18   2420.71   36.885  3.4749 38.422  3.2942 -1.536201      4.788184  
1 1 1 6   -15 26 o 34.989  1.9853 11859.42   1335.99   12619.99   1670.77   10510.79   2224.82   36.071  2.4123 32.799  3.5699 3.272182       4.308549  
1 1 1 6   -15 27 o 35.879  1.9720 12467.76   1361.15   11579.73   2287.50   12954.54   1693.61   34.454  3.4858 36.548  2.4130 -2.094387      4.239491  
1 1 1 6   -15 28 o 15.168  3.0277 2300.86    855.809   2631.84    1176.96   1929.53    1246.64   16.185  3.8262 14.086  4.2382 2.099125       5.709836  
1 1 1 6   -15 29 o 7.5824  3.0055 289.281    654.549   530.471    909.031   29.586     943.260   9.2786  3.5811 8.1898  3.4632 1.088869       4.981775  
1 1 1 6   -14 0  o 167.787 6.5540 272257.81  21196.30  0.0000     0.0000    272257.81  21196.30  ?       ?      167.787 6.5540 0.000000       6.554013  
1 1 1 6   -14 1  o 337.193 8.6623 1098609.00 56361.49  1045908.00 79799.84  1151064.00 79614.84  328.874 12.588 345.056 11.966 -16.18185      17.36734  
1 1 1 6   -14 2  o 87.928  2.9786 74740.41   5050.66   72370.91   7204.11   77030.83   7082.87   86.465  4.3281 89.221  4.1218 -2.756821      5.976731  
1 1 1 6   -14 3  o 208.902 5.5846 421692.31  22510.04  395692.69  31892.07  447503.41  31776.26  202.267 8.1814 215.141 7.6603 -12.87442      11.20778  
1 1 1 6   -14 4  o 77.602  2.7899 58225.05   4174.34   44850.09   5940.90   71267.62   5866.62   68.000  4.5501 85.837  3.5467 -17.83682      5.769041  
1 1 1 6   -14 5  o 106.614 3.3081 109861.10  6802.87   119939.40  9666.23   99970.54   9575.82   111.359 4.5040 101.633 4.8932 9.726524       6.650500  
1 1 1 6   -14 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -14 7  o 187.321 8.3605 339498.19  30168.62  339498.19  30168.62  0.0000     0.0000    187.321 8.3605 ?       ?      0.000000       8.360547  
1 1 1 6   -14 8  o 188.243 5.0856 342415.00  18470.90  353052.50  26146.63  331817.91  26097.02  191.082 7.0978 185.230 7.3098 5.851898       10.18875  
1 1 1 6   -14 9  o 117.711 3.5385 133913.00  8034.77   136941.20  11381.41  130904.60  11344.44  118.984 4.9640 116.323 5.0621 2.660980       7.089839  
1 1 1 6   -14 10 o 85.750  2.9206 71083.76   4829.50   64558.30   6842.17   77562.77   6817.78   81.651  4.3549 89.537  3.9526 -7.886711      5.881166  
1 1 1 6   -14 11 o 99.163  3.1700 95047.08   6062.85   93255.59   8584.98   96829.54   8563.37   98.169  4.5406 100.041 4.4435 -1.871742      6.353087  
1 1 1 6   -14 12 o 229.083 6.3762 507134.69  28181.32  569086.81  36819.96  419513.00  43788.60  242.639 7.8680 208.149 10.932 34.49013       13.46866  
1 1 1 6   -14 13 o 208.383 5.5541 419596.19  22331.40  395085.59  31587.32  444088.31  31575.43  202.114 8.1090 214.318 7.6411 -12.20413      11.14194  
1 1 1 6   -14 14 o 137.975 4.1231 183986.50  10974.02  167317.30  16328.30  197718.91  14820.29  131.477 6.4505 142.994 5.3763 -11.51727      8.397201  
1 1 1 6   -14 15 o 31.163  2.2415 9425.65    1339.94   7655.05    1905.79   11156.58   1884.32   27.923  3.6192 33.866  2.9092 -5.943342      4.643507  
1 1 1 6   -14 16 o 155.689 4.3519 234235.59  13071.83  233141.91  18487.38  235329.20  18485.35  155.263 6.1780 155.992 6.1482 -0.7289581     8.715959  
1 1 1 6   -14 17 o 262.670 8.2460 666879.88  41777.49  675401.62  59084.11  658359.38  59080.48  264.218 11.608 260.850 11.758 3.368011       16.52242  
1 1 1 6   -14 18 o 68.001  2.4685 44710.34   3236.37   39574.77   4298.39   51432.38   4917.71   63.924  3.4952 72.898  3.5034 -8.974728      4.948745  
1 1 1 6   -14 19 o 123.766 3.6637 148040.91  8747.22   144974.41  12368.41  151109.50  12372.45  122.419 5.2438 124.991 5.1366 -2.572533      7.340399  
1 1 1 6   -14 20 o 42.212  1.9595 17242.39   1593.01   15136.32   1962.50   21310.53   2727.54   39.508  2.5864 46.881  3.0289 -7.372864      3.982886  
1 1 1 6   -14 21 o 33.121  1.4936 10613.97   952.901   8857.31    1344.56   12386.61   1350.67   30.197  2.3234 35.762  1.9632 -5.564701      3.041800  
1 1 1 6   -14 22 o 80.163  2.8206 62126.98   4359.76   56379.48   6162.27   67887.03   6168.99   76.296  4.1984 83.761  3.8238 -7.464516      5.678703  
1 1 1 6   -14 23 o 33.880  2.3679 11137.80   1539.51   12732.00   2208.98   9632.15    2146.75   36.171  3.1951 31.377  3.6084 4.794142       4.819662  
1 1 1 6   -14 24 o 85.787  2.8652 71141.49   4740.25   65364.46   6855.91   76432.63   6561.26   82.161  4.3362 88.887  3.8313 -6.725395      5.786290  
1 1 1 6   -14 25 o 41.884  1.9811 16976.83   1597.88   18648.97   2002.84   14048.91   2650.27   43.883  2.3721 37.968  3.6598 5.915161       4.361319  
1 1 1 6   -14 26 o 45.556  2.4011 20095.27   2104.98   18637.33   2967.88   21571.03   2985.98   43.790  3.5396 47.149  3.3001 -3.358910      4.839386  
1 1 1 6   -14 27 o 31.242  1.9995 9463.49    1200.06   9125.38    2007.19   9651.60    1497.12   30.546  3.4636 31.518  2.4796 -0.9722614     4.259693  
1 1 1 6   -14 28 o 62.655  2.5956 37970.79   3133.82   38521.60   4407.68   37407.71   4456.50   63.057  3.6349 62.130  3.7314 0.9271622      5.209210  
1 1 1 6   -14 29 o 29.427  3.2064 8460.71    1792.73   8460.71    1792.73   0.0000     0.0000    29.427  3.2064 ?       ?      0.000000       3.206398  
1 1 1 6   -13 0  o 270.012 7.0298 704464.12  36625.80  665299.12  51831.25  743524.88  51762.21  262.287 10.252 277.322 9.6798 -15.03427      14.09995  
1 1 1 6   -13 1  o 134.622 3.9261 175147.41  10196.32  164689.09  14486.44  185415.30  14354.02  130.470 5.7636 138.467 5.3780 -7.997238      7.883072  
1 1 1 6   -13 2  o 174.725 4.8072 295012.91  16205.59  274118.50  22979.05  315687.31  22857.75  168.339 7.0842 180.693 6.5612 -12.35437      9.655814  
1 1 1 6   -13 3  o 89.321  2.9980 77125.65   5164.17   69083.10   7336.88   85022.34   7270.04   84.463  4.5144 93.749  4.0249 -9.286011      6.048064  
1 1 1 6   -13 4  o 154.836 4.3498 231678.09  12993.90  208347.00  18414.44  254816.09  18338.10  146.746 6.5140 162.342 5.8588 -15.59602      8.761112  
1 1 1 6   -13 5  o 229.369 6.0538 508359.50  26792.25  483873.50  37930.29  532741.81  37849.77  223.682 8.7978 234.738 8.3627 -11.05617      12.13818  
1 1 1 6   -13 6  o 239.692 8.8974 555527.62  41114.13  0.0000     0.0000    555527.62  41114.13  ?       ?      239.692 8.8974 0.000000       8.897374  
1 1 1 6   -13 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -13 8  o 152.357 4.4948 224336.59  13210.75  210339.09  19894.66  235376.70  17668.48  147.425 7.0078 156.018 5.8745 -8.593201      9.144351  
1 1 1 6   -13 9  o 74.503  2.7214 53669.88   3909.00   51064.77   5545.52   56242.61   5510.95   72.613  3.9697 76.227  3.7552 -3.613861      5.464395  
1 1 1 6   -13 10 o 235.462 6.1856 535725.12  28103.37  562709.62  39757.07  508775.59  39731.29  241.251 8.5468 229.367 8.9870 11.88487       12.40214  
1 1 1 6   -13 11 o 203.484 5.4393 400103.31  21355.67  409560.09  30209.19  390656.19  30193.79  205.808 7.6137 200.988 7.7936 4.819336       10.89539  
1 1 1 6   -13 12 o 60.200  3.5556 35116.57   4115.27   35116.57   4115.27   0.0000     0.0000    60.200  3.5556 ?       ?      0.000000       3.555556  
1 1 1 6   -13 13 o 120.001 3.5849 139173.09  8298.56   133854.30  11737.13  144489.91  11734.73  117.624 5.1797 122.225 4.9819 -4.600639      7.186694  
1 1 1 6   -13 14 o 48.179  1.9142 22448.79   1777.48   19028.71   3014.52   24271.63   2200.77   44.249  3.5576 50.084  2.2813 -5.834843      4.226210  
1 1 1 6   -13 15 o 94.145  3.0711 85675.70   5576.20   82030.14   7886.46   89320.33   7885.42   92.062  4.4490 96.084  4.2602 -4.021507      6.159743  
1 1 1 6   -13 16 o 217.469 5.7644 456983.31  24187.72  465505.81  34202.91  448457.09  34210.30  219.416 8.0855 215.349 8.2411 4.066895       11.54522  
1 1 1 6   -13 17 o 168.913 4.6476 275711.41  15146.43  276538.69  21413.88  274883.09  21426.69  169.103 6.5696 168.594 6.5936 0.5086670      9.307822  
1 1 1 6   -13 18 o 110.676 3.4699 118394.60  7407.28   121325.80  10694.26  115691.50  10269.59  111.983 4.9573 109.350 4.8753 2.632660       6.952922  
1 1 1 6   -13 19 o 121.748 3.8771 143272.20  9104.22   148997.80  12878.24  137551.70  12872.40  124.103 5.3862 119.221 5.6065 4.881607       7.774584  
1 1 1 6   -13 20 f 97.196  3.1320 91316.89   5871.23   89842.73   8298.29   92794.52   8308.06   96.355  4.4717 97.932  4.4041 -1.576492      6.276328  
1 1 1 6   -13 21 f 107.280 3.3272 111239.30  6885.05   106456.50  9729.40   116036.90  9744.48   104.889 4.8160 109.525 4.6173 -4.636101      6.671867  
1 1 1 6   -13 22 o 70.721  2.6636 48362.39   3631.28   42624.74   5128.20   54132.43   5142.66   66.318  4.0230 74.788  3.5709 -8.470131      5.379213  
1 1 1 6   -13 23 o 84.416  2.9045 68891.19   4728.06   63307.11   6700.56   74428.62   6672.50   80.856  4.3066 87.706  3.9495 -6.850372      5.843452  
1 1 1 6   -13 24 o 28.067  1.8148 7638.69    978.434   8941.25    1405.30   6413.18    1363.10   30.334  2.4189 25.619  2.8007 4.714798       3.700697  
1 1 1 6   -13 25 o 62.127  2.5672 37334.05   3073.49   31767.74   4335.10   42959.65   4358.12   57.222  3.9471 66.614  3.3989 -9.392117      5.208851  
1 1 1 6   -13 26 o 17.603  2.8095 3066.73    922.993   2218.02    1306.64   3911.99    1303.98   14.988  4.2940 19.830  3.5346 -4.842120      5.561657  
1 1 1 6   -13 27 o 57.400  2.2645 31863.87   2505.28   33274.55   3944.42   30909.98   3243.53   58.598  3.5015 56.500  2.9832 2.098377       4.600026  
1 1 1 6   -13 28 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -13 29 f 43.177  2.3302 18053.89   1935.82   17790.90   2716.67   18325.18   2759.15   42.796  3.3128 43.437  3.3142 -0.6415443     4.685981  
1 1 1 6   -12 0  o 230.337 6.0835 512661.59  27037.73  513016.31  38249.58  512307.31  38224.69  230.336 8.6139 230.177 8.6143 0.1594543      12.18218  
1 1 1 6   -12 1  o 147.885 4.2235 211350.30  12049.82  180485.09  17087.55  241881.59  16994.87  136.562 6.4978 158.173 5.5723 -21.61098      8.559924  
1 1 1 6   -12 2  o 94.610  3.1053 86525.83   5666.13   83792.59   8052.34   89206.45   7974.47   93.046  4.4945 96.020  4.3114 -2.974007      6.228076  
1 1 1 6   -12 3  o 177.673 4.8598 305049.09  16659.52  290769.19  23591.38  319253.59  23528.98  173.386 7.0602 181.707 6.7166 -8.320724      9.744718  
1 1 1 6   -12 4  o 163.420 6.4276 258275.41  20245.80  258275.41  20245.80  0.0000     0.0000    163.420 6.4276 ?       ?      0.000000       6.427574  
1 1 1 6   -12 5  o 94.196  3.0758 85769.22   5587.73   85323.72   7924.69   86209.72   7880.00   93.899  4.3822 94.389  4.3345 -0.4895248     6.163693  
1 1 1 6   -12 6  o 222.236 8.3173 477570.00  35633.61  0.0000     0.0000    477570.00  35633.61  ?       ?      222.236 8.3173 0.000000       8.317300  
1 1 1 6   -12 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -12 8  f 191.024 7.3002 352865.31  26881.36  352865.31  26881.36  0.0000     0.0000    191.024 7.3002 ?       ?      0.000000       7.300183  
1 1 1 6   -12 9  o 35.179  2.2329 11997.83   1509.15   13812.48   2155.45   10252.83   2113.68   37.703  2.9846 32.404  3.4296 5.298962       4.546387  
1 1 1 6   -12 10 o 168.455 4.6339 274218.31  15060.67  300617.81  21311.46  247880.50  21286.57  176.333 6.2682 160.073 6.9021 16.25993       9.323558  
1 1 1 6   -12 11 o 144.454 4.1055 201655.30  11441.43  200595.20  16184.98  202714.20  16176.28  144.014 5.8315 144.775 5.7974 -0.7612762     8.222881  
1 1 1 6   -12 12 o 85.216  4.1227 70283.45   6764.64   70283.45   6764.64   0.0000     0.0000    85.216  4.1227 ?       ?      0.000000       4.122746  
1 1 1 6   -12 13 o 137.891 3.9619 183752.50  10539.40  170009.91  14900.20  197512.59  14909.74  132.561 5.8346 142.918 5.4118 -10.35643      7.957998  
1 1 1 6   -12 14 o 36.387  3.2018 12883.87   2227.05   12883.87   2227.05   0.0000     0.0000    36.387  3.2018 ?       ?      0.000000       3.201838  
1 1 1 6   -12 15 o 112.352 3.4910 122006.30  7565.43   110742.30  10940.01  132330.09  10473.50  106.960 5.3128 116.973 4.6456 -10.01329      7.057459  
1 1 1 6   -12 16 o 165.723 4.5753 265396.19  14629.14  266630.19  20680.85  264160.31  20696.63  166.045 6.4616 165.272 6.4971 0.7733765      9.163228  
1 1 1 6   -12 17 o 64.972  2.5751 40826.25   3224.73   41955.05   4556.82   39693.85   4564.10   65.818  3.5987 64.008  3.7081 1.809921       5.167276  
1 1 1 6   -12 18 o 104.918 3.2804 106396.30  6638.58   104567.90  9377.05   108233.50  9399.72   103.958 4.6827 105.771 4.6128 -1.813141      6.573059  
1 1 1 6   -12 19 o 74.908  2.7322 54253.50   3945.85   56288.83   5573.15   52207.72   5587.43   76.256  3.7963 73.424  3.9550 2.831894       5.482193  
1 1 1 6   -12 20 o 104.522 3.2726 105593.80  6597.66   101287.80  9317.93   109923.20  9343.12   102.309 4.7288 106.598 4.5490 -4.288795      6.561595  
1 1 1 6   -12 21 o 51.023  2.3889 25193.11   2347.43   28309.33   3312.11   22047.95   3327.46   54.052  3.1871 47.645  3.6440 6.406883       4.841081  
1 1 1 6   -12 22 o 45.707  3.3013 20278.20   2894.40   20278.20   2894.40   0.0000     0.0000    45.707  3.3013 ?       ?      0.000000       3.301263  
1 1 1 6   -12 23 o 35.004  1.7097 11859.28   1152.26   12567.62   1378.86   10219.53   2097.91   36.022  1.9898 32.353  3.4088 3.668484       3.947105  
1 1 1 6   -12 24 o 64.581  2.4153 40328.55   3006.97   44976.72   4616.16   36902.46   3963.14   68.158  3.5189 61.730  3.3368 6.428158       4.849444  
1 1 1 6   -12 25 o 69.717  2.6748 47001.67   3594.56   41362.52   5067.64   52711.84   5099.46   65.324  4.0367 73.797  3.5889 -8.472946      5.401381  
1 1 1 6   -12 26 o 64.053  2.5877 39681.61   3194.43   40280.12   4521.31   39085.06   4513.92   64.484  3.6455 63.514  3.6960 0.9698067      5.191336  
1 1 1 6   -12 27 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -12 28 o 41.994  2.3185 17080.59   1872.97   17616.36   2626.44   16526.21   2671.69   42.592  3.2169 41.231  3.3851 1.360111       4.669799  
1 1 1 6   -12 29 o 49.169  1.7858 23375.34   1692.92   22505.50   2385.39   24258.08   2403.02   48.209  2.5714 50.060  2.4935 -1.850990      3.581865  
1 1 1 6   -11 0  o 52.924  2.4256 27102.90   2472.55   29263.33   3498.53   24946.96   3494.90   54.951  3.3121 50.702  3.5926 4.249294       4.886355  
1 1 1 6   -11 1  o 229.984 6.0724 511090.91  26947.02  535625.12  38143.31  486645.19  38074.45  235.372 8.4049 224.322 8.8060 11.04944       12.17322  
1 1 1 6   -11 2  o 259.200 6.7705 649179.31  33862.25  620967.19  47920.15  677316.81  47856.83  253.402 9.8107 264.681 9.3773 -11.28001      13.57142  
1 1 1 6   -11 3  o 190.393 7.2956 350541.81  26775.59  350541.81  26775.59  0.0000     0.0000    190.393 7.2956 ?       ?      0.000000       7.295622  
1 1 1 6   -11 4  o 245.221 6.4292 581050.88  30420.79  542900.50  43041.46  619130.69  43001.57  236.928 9.4256 253.063 8.8123 -16.13445      12.90342  
1 1 1 6   -11 5  o 339.656 8.6856 1114711.00 56926.46  1144287.00 80524.73  1085163.00 80487.63  344.031 12.139 335.002 12.463 9.028900       17.39750  
1 1 1 6   -11 6  f 73.869  2.7075 52760.67   3855.88   56487.03   5463.85   49063.66   5442.29   76.394  3.7146 71.171  3.9754 5.223328       5.440752  
1 1 1 6   -11 7  f 209.025 7.8796 422486.09  31750.82  0.0000     0.0000    422486.09  31750.82  ?       ?      209.025 7.8796 0.000000       7.879625  
1 1 1 6   -11 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -11 9  o 269.474 9.9086 702137.00  51477.75  702137.00  51477.75  0.0000     0.0000    269.474 9.9086 ?       ?      0.000000       9.908600  
1 1 1 6   -11 10 o 46.485  2.3247 20917.63   2080.33   23977.93   2955.81   17913.73   2928.45   49.736  3.0927 42.924  3.5648 6.811623       4.719400  
1 1 1 6   -11 11 o 147.677 4.1749 210753.50  11894.60  206545.50  16823.81  214959.20  16819.21  146.132 5.9740 149.088 5.8530 -2.956329      8.363379  
1 1 1 6   -11 12 o 136.553 4.1245 180219.20  10864.34  175943.41  14682.82  185392.91  16150.89  134.867 5.6499 138.430 6.0560 -3.563370      8.282284  
1 1 1 6   -11 13 o 56.072  2.1823 30405.02   2358.60   27797.91   3011.20   34543.70   3793.95   53.575  2.9214 59.720  3.3024 -6.145336      4.409175  
1 1 1 6   -11 14 o 47.382  2.3376 21730.71   2132.40   21872.22   3012.90   21588.68   3018.45   47.478  3.3066 47.166  3.3353 0.3122635      4.696569  
1 1 1 6   -11 15 f 144.736 4.3114 202459.20  12037.60  208324.00  16176.01  195180.70  18020.43  146.771 5.7179 142.021 6.5882 4.750320       8.723449  
1 1 1 6   -11 16 o 196.257 5.6586 372227.59  21424.52  366002.59  32982.11  376771.69  28179.28  194.490 8.8040 197.394 7.4052 -2.903763      11.50421  
1 1 1 6   -11 17 o 194.622 5.2333 366015.09  19651.74  364451.91  27776.02  367581.91  27807.51  194.135 7.4223 194.969 7.3987 -0.8339386     10.48005  
1 1 1 6   -11 18 o 103.957 3.2942 104458.50  6605.14   100814.50  9236.95   108271.60  9448.81   102.071 4.6985 105.789 4.6362 -3.718170      6.600809  
1 1 1 6   -11 19 o 90.665  3.0083 79461.69   5259.98   79323.48   7425.68   79600.88   7451.85   90.536  4.2590 90.694  4.2665 -0.1581573     6.028439  
1 1 1 6   -11 20 o 139.813 4.1965 188923.91  11318.08  190298.91  15252.70  187239.09  16883.64  140.271 5.6420 139.108 6.3010 1.162415       8.457883  
1 1 1 6   -11 21 o 81.525  2.7658 64251.23   4348.23   56334.25   5946.55   73348.38   6374.38   76.274  4.0516 87.073  3.7999 -10.79908      5.554671  
1 1 1 6   -11 22 o 26.416  1.7274 6766.68    876.407   6094.64    1564.20   7074.18    1058.08   24.901  3.3366 26.990  2.0452 -2.088234      3.913518  
1 1 1 6   -11 23 o 53.273  2.4116 27460.31   2474.63   21698.52   3484.00   33326.86   3515.53   47.247  3.8517 58.666  3.1141 -11.41870      4.953106  
1 1 1 6   -11 24 o 28.185  1.6653 7697.68    902.411   9376.82    1423.08   6568.36    1167.06   31.070  2.3900 25.975  2.3520 5.095394       3.353222  
1 1 1 6   -11 25 o 141.185 4.0519 192635.20  11036.44  217827.59  15591.66  167337.59  15624.16  150.099 5.3875 131.498 6.1696 18.60063       8.190855  
1 1 1 6   -11 26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -11 27 o 23.754  2.2768 5498.55    1031.71   5958.63    1447.45   5023.42    1470.94   24.646  3.1102 22.544  3.4914 2.102205       4.675806  
1 1 1 6   -11 28 o 30.950  1.7456 9278.75    1039.11   9231.44    1236.27   9392.62    1917.99   30.849  2.0874 31.019  3.2500 -0.1695213     3.862595  
1 1 1 6   -11 29 o 13.986  2.6132 1950.17    679.841   2057.74    946.649   1835.60    976.948   14.313  3.4628 13.561  3.6502 0.7517776      5.031407  
1 1 1 6   -10 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -10 1  o 97.245  3.1638 91410.05   5933.76   89838.95   8415.02   92963.80   8368.38   96.350  4.5352 98.020  4.4322 -1.669701      6.341338  
1 1 1 6   -10 2  o 57.739  2.4946 32250.90   2775.03   30465.55   3936.77   34014.15   3912.32   56.051  3.6568 59.252  3.4337 -3.200989      5.016279  
1 1 1 6   -10 3  o 237.735 6.2518 546115.88  28678.27  534314.88  40560.85  557912.81  40553.53  235.063 8.9513 240.212 8.7565 -5.149231      12.52210  
1 1 1 6   -10 4  o 209.160 7.9022 423034.59  31861.90  423034.59  31861.90  0.0000     0.0000    209.160 7.9022 ?       ?      0.000000       7.902150  
1 1 1 6   -10 5  o 281.443 10.316 765883.69  55972.60  0.0000     0.0000    765883.69  55972.60  ?       ?      281.443 10.316 0.000000       10.31552  
1 1 1 6   -10 6  o 310.590 7.9853 932095.88  47857.08  901344.88  67689.54  962829.81  67670.73  305.308 11.501 315.577 11.121 -10.26938      15.99837  
1 1 1 6   -10 7  o 342.567 8.7541 1133900.00 57867.25  1181482.00 81845.44  1086337.00 81827.86  349.584 12.142 335.176 12.664 14.40848       17.54424  
1 1 1 6   -10 8  o 156.001 6.1658 235359.50  18539.24  0.0000     0.0000    235359.50  18539.24  ?       ?      156.001 6.1658 0.000000       6.165829  
1 1 1 6   -10 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -10 10 o 150.262 6.7318 218459.09  19485.42  218459.09  19485.42  0.0000     0.0000    150.262 6.7318 ?       ?      0.000000       6.731849  
1 1 1 6   -10 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -10 12 o 94.713  4.3640 86803.91   7960.81   86803.91   7960.81   0.0000     0.0000    94.713  4.3640 ?       ?      0.000000       4.364023  
1 1 1 6   -10 13 o 125.816 3.8245 152994.30  9281.91   162756.20  12659.68  141646.50  13649.32  129.729 5.0628 120.975 5.8598 8.754837       7.743945  
1 1 1 6   -10 14 f 243.170 6.8995 571437.81  32368.15  561326.81  50496.32  578489.81  42171.24  240.860 10.884 244.601 8.9425 -3.740631      14.08653  
1 1 1 6   -10 15 o 113.816 3.4550 125199.80  7585.26   117689.10  10710.84  132756.41  10743.58  110.285 5.0423 117.158 4.7583 -6.872864      6.933005  
1 1 1 6   -10 16 o 99.871  3.1798 96408.50   6125.01   96205.74   8647.21   96612.66   8677.02   99.715  4.5020 99.925  4.5080 -0.2108154     6.371071  
1 1 1 6   -10 17 o 31.292  1.6726 9481.88    1007.09   7958.80    1843.79   10129.47   1202.27   28.505  3.4173 32.331  1.9344 -3.825495      3.926844  
1 1 1 6   -10 18 o 139.818 4.0061 188923.00  10806.13  193287.09  15260.78  184534.41  15303.66  141.371 5.6008 138.122 5.7498 3.249222       8.026753  
1 1 1 6   -10 19 o 126.776 3.7286 155328.20  9118.98   161346.00  12875.74  149272.00  12916.73  129.161 5.1724 124.217 5.3974 4.944336       7.475622  
1 1 1 6   -10 20 o 155.895 4.6309 234881.30  13926.68  226702.50  18581.77  245363.50  21036.46  153.095 6.2983 159.259 6.8558 -6.163635      9.309716  
1 1 1 6   -10 21 o 66.020  2.5900 42151.42   3295.82   43475.12   4644.23   40808.44   4677.95   67.003  3.6024 64.901  3.7482 2.101814       5.198688  
1 1 1 6   -10 22 o 34.084  1.4755 11238.62   968.901   12846.42   1362.31   9592.86    1378.30   36.423  1.9438 31.436  2.2859 4.986689       3.000626  
1 1 1 6   -10 23 o 69.466  2.6428 46662.58   3538.89   43919.21   4986.84   49445.70   5022.85   67.331  3.8512 71.466  3.6514 -4.134331      5.307023  
1 1 1 6   -10 24 o 115.234 3.4912 128339.60  7760.51   130938.00  10954.80  125722.00  10995.35  116.346 4.8864 113.995 5.0067 2.350266       6.996032  
1 1 1 6   -10 25 o 77.387  3.9587 57978.59   5896.68   0.0000     0.0000    57978.59   5896.68   ?       ?      77.387  3.9587 0.000000       3.958741  
1 1 1 6   -10 26 o 39.503  2.2837 15118.44   1734.75   15025.46   2435.50   15214.19   2471.52   39.314  3.2365 39.560  3.2641 -0.2455254     4.596625  
1 1 1 6   -10 27 o 65.745  2.6013 41802.44   3296.28   41341.28   4627.32   42277.52   4696.73   65.329  3.6826 66.066  3.6959 -0.7371750     5.217448  
1 1 1 6   -10 28 o 15.171  2.5267 2282.25    714.239   2530.57    996.724   2020.16    1024.00   15.889  3.3537 14.203  3.6977 1.686134       4.991972  
1 1 1 6   -10 29 o 30.261  2.2483 8891.30    1304.53   9092.14    1816.69   8677.50    1874.43   30.526  3.1257 29.794  3.3137 0.7319336      4.555305  
1 1 1 6   -9  0  o 168.274 4.6533 273629.91  15107.36  271130.31  21356.56  276133.31  21373.53  167.437 6.6177 168.979 6.5621 -1.542282      9.319590  
1 1 1 6   -9  1  o 74.314  2.7518 53398.83   3942.42   45948.18   5589.74   60773.65   5561.22   68.852  4.2241 79.250  3.6434 -10.39771      5.578316  
1 1 1 6   -9  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -9  3  o 278.885 7.2306 751524.88  38910.16  750169.81  55023.35  752880.38  55031.21  278.539 10.246 279.043 10.229 -0.5040894     14.47848  
1 1 1 6   -9  4  o 160.294 4.4632 248295.70  13803.01  235849.41  19512.30  260762.59  19528.52  156.150 6.4846 164.216 6.1687 -8.065918      8.950025  
1 1 1 6   -9  5  o 38.967  2.2422 14710.85   1680.20   14378.40   2377.12   15042.78   2375.22   38.453  3.2309 39.344  3.1524 -0.8908653     4.514042  
1 1 1 6   -9  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -9  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -9  8  o 68.550  2.6223 45441.20   3465.12   43463.72   4911.10   47401.56   4889.80   66.982  3.8123 69.970  3.6311 -2.987595      5.264816  
1 1 1 6   -9  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -9  10 o 152.166 6.0510 223933.30  17746.15  223933.30  17746.15  0.0000     0.0000    152.166 6.0510 ?       ?      0.000000       6.050969  
1 1 1 6   -9  11 o 82.373  2.8520 65598.61   4530.10   69139.06   6408.54   62062.57   6404.54   84.526  3.9367 80.063  4.1564 4.463440       5.724792  
1 1 1 6   -9  12 o 247.179 6.4631 590363.31  30825.21  582991.31  43581.06  597743.62  43605.80  245.542 9.2069 248.638 9.0966 -3.095642      12.94276  
1 1 1 6   -9  13 o 98.000  3.1456 92832.57   5945.70   89049.79   8401.56   96627.87   8415.44   95.924  4.5482 99.939  4.3708 -4.014954      6.307948  
1 1 1 6   -9  14 o 270.059 7.0136 704711.19  36547.88  732662.31  51663.41  676710.00  51709.64  275.284 9.7332 264.535 10.141 10.74921       14.05587  
1 1 1 6   -9  15 o 164.872 4.5579 262680.69  14498.62  269135.91  20481.78  256197.20  20526.58  166.828 6.3689 162.756 6.5439 4.072464       9.131590  
1 1 1 6   -9  16 o 169.635 7.5823 278419.09  24777.05  278419.09  24777.05  0.0000     0.0000    169.635 7.5823 ?       ?      0.000000       7.582329  
1 1 1 6   -9  17 o 93.249  3.0326 84051.37   5454.02   80002.45   7639.76   88259.67   7788.69   90.918  4.3638 95.511  4.2331 -4.592918      6.079658  
1 1 1 6   -9  18 o 76.284  3.9179 56339.71   5752.58   0.0000     0.0000    56339.71   5752.58   ?       ?      76.284  3.9179 0.000000       3.917916  
1 1 1 6   -9  19 o 105.111 3.3102 106788.50  6711.01   90906.13   9589.42   122033.90  9395.16   96.892  5.1432 112.335 4.3389 -15.44389      6.728925  
1 1 1 6   -9  20 o 194.745 7.4109 366742.00  27821.23  366742.00  27821.23  0.0000     0.0000    194.745 7.4109 ?       ?      0.000000       7.410946  
1 1 1 6   -9  21 o 59.779  2.5009 34566.29   2880.79   40207.00   4056.55   28827.18   4091.78   64.446  3.2701 54.498  3.9138 9.947048       5.100118  
1 1 1 6   -9  22 o 103.267 3.2475 103075.40  6468.54   100829.30  9125.69   105343.40  9170.25   102.081 4.6412 104.349 4.5616 -2.268211      6.507560  
1 1 1 6   -9  23 o 38.072  2.0824 14037.90   1525.25   14037.90   1525.25   0.0000     0.0000    38.072  2.0824 ?       ?      0.000000       2.082412  
1 1 1 6   -9  24 o 18.647  3.2671 3456.16    1133.66   0.0000     0.0000    3456.16    1133.66   ?       ?      18.647  3.2671 0.000000       3.267115  
1 1 1 6   -9  25 o 30.668  1.7495 9111.41    1031.87   11039.79   1908.40   8314.72    1226.64   33.683  2.9640 29.263  2.1864 4.419846       3.683157  
1 1 1 6   -9  26 o 50.977  2.3948 25147.91   2350.99   24376.14   3297.31   25945.97   3352.99   50.127  3.4267 51.726  3.3750 -1.599628      4.809653  
1 1 1 6   -9  27 o 30.566  1.7682 9051.73    1039.28   8272.63    1230.26   10993.22   1942.08   29.187  2.1988 33.605  3.0248 -4.418261      3.739505  
1 1 1 6   -9  28 o 47.075  2.3553 21452.15   2134.50   21010.96   2984.56   21914.08   3053.89   46.527  3.3439 47.521  3.3491 -0.9941063     4.732669  
1 1 1 6   -9  29 o 54.430  2.4406 28665.24   2558.94   27239.29   3578.26   30157.86   3660.94   52.996  3.5161 55.781  3.4148 -2.785088      4.901384  
1 1 1 6   -8  0  o 229.143 8.5735 507717.59  37873.11  507717.59  37873.11  0.0000     0.0000    229.143 8.5735 ?       ?      0.000000       8.573543  
1 1 1 6   -8  1  o 184.899 5.0303 330361.19  17945.47  332418.19  25386.03  328306.69  25371.43  185.406 7.1031 184.253 7.1437 1.153397       10.07404  
1 1 1 6   -8  2  o 259.265 9.5909 649953.62  47938.40  649953.62  47938.40  0.0000     0.0000    259.265 9.5909 ?       ?      0.000000       9.590885  
1 1 1 6   -8  3  o 30.458  2.1852 9003.67    1276.81   8862.55    1804.02   9145.31    1807.35   30.132  3.1465 30.619  3.0991 -0.4869003     4.416473  
1 1 1 6   -8  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -8  5  o 152.521 4.2893 224804.30  12621.73  221522.30  17840.68  228093.00  17858.96  151.340 6.1168 153.575 6.0332 -2.235031      8.591572  
1 1 1 6   -8  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -8  7  o 232.154 6.1083 520779.91  27362.18  501356.00  38689.04  540217.81  38702.90  227.692 8.8152 236.377 8.4921 -8.684448      12.24024  
1 1 1 6   -8  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -8  9  o 102.461 4.5687 101572.70  9017.51   0.0000     0.0000    101572.70  9017.51   ?       ?      102.461 4.5687 0.000000       4.568707  
1 1 1 6   -8  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -8  11 o 151.268 4.2511 221125.80  12406.38  235715.50  17542.90  206528.30  17547.64  156.132 5.8283 146.115 6.2329 10.01686       8.533391  
1 1 1 6   -8  12 f 142.420 4.0586 196018.20  11151.56  196861.50  15756.84  195171.91  15784.57  142.669 5.7305 142.053 5.7657 0.6159668      8.129116  
1 1 1 6   -8  13 o 137.347 3.9472 182303.41  10459.01  171858.09  14769.08  192811.80  14813.56  133.285 5.7513 141.203 5.4425 -7.918228      7.918228  
1 1 1 6   -8  14 o 104.376 4.6200 105402.90  9289.61   105402.90  9289.61   0.0000     0.0000    104.376 4.6200 ?       ?      0.000000       4.620020  
1 1 1 6   -8  15 o 122.865 3.9063 145912.80  9257.11   146600.00  13090.15  145225.30  13092.90  123.092 5.5207 122.511 5.5483 0.5808792      7.826943  
1 1 1 6   -8  16 o 52.311  2.3967 26478.82   2414.79   27525.62   3400.59   25414.05   3429.67   53.288  3.3209 51.183  3.4906 2.104256       4.817981  
1 1 1 6   -8  17 o 60.979  2.5123 35965.97   2952.20   36758.70   4157.06   35159.38   4193.25   61.599  3.5090 60.233  3.6216 1.366070       5.042674  
1 1 1 6   -8  18 o 177.440 4.8428 304247.19  16579.60  310381.69  23415.71  298079.81  23478.59  179.158 6.7799 175.561 6.9386 3.597763       9.701098  
1 1 1 6   -8  19 o 87.392  2.9474 73830.16   4967.32   73580.99   6999.95   74082.92   7050.02   87.194  4.1691 87.491  4.1846 -0.2968140     5.906968  
1 1 1 6   -8  20 o 162.812 4.7707 256180.20  14984.07  244263.00  22679.31  265412.09  19961.30  158.876 7.4121 165.673 6.2501 -6.797501      9.695524  
1 1 1 6   -8  21 o 108.024 3.3436 112786.10  6966.83   117171.40  9827.26   108355.20  9878.10   110.059 4.6339 105.821 4.8465 4.238663       6.705358  
1 1 1 6   -8  22 f 70.184  3.7387 47698.88   5049.10   47698.88   5049.10   0.0000     0.0000    70.184  3.7387 ?       ?      0.000000       3.738651  
1 1 1 6   -8  23 o 64.637  3.6515 40471.71   4539.62   0.0000     0.0000    40471.71   4539.62   ?       ?      64.637  3.6515 0.000000       3.651536  
1 1 1 6   -8  24 o 41.647  2.2693 16797.65   1818.24   16180.76   2552.92   17432.72   2590.25   40.805  3.2669 42.370  3.1890 -1.564877      4.565346  
1 1 1 6   -8  25 o 57.258  2.4583 31715.35   2712.01   26426.91   3806.75   37165.86   3864.64   52.176  3.8041 61.955  3.2413 -9.779175      4.997653  
1 1 1 6   -8  26 o 39.731  2.2788 15293.11   1741.22   14830.82   2431.51   15779.71   2494.62   39.055  3.2533 40.295  3.2328 -1.240082      4.586368  
1 1 1 6   -8  27 o 60.685  2.2838 35609.84   2671.71   33414.07   3433.53   38979.69   4253.56   58.747  3.0367 63.440  3.4852 -4.693306      4.622580  
1 1 1 6   -8  28 o 32.476  2.2387 10232.72   1395.48   10590.88   1937.38   9846.55    2011.73   32.975  3.0778 31.759  3.3294 1.215685       4.534106  
1 1 1 6   -7  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -7  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -7  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -7  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -7  4  o 190.117 7.2783 349523.81  26673.39  349523.81  26673.39  0.0000     0.0000    190.117 7.2783 ?       ?      0.000000       7.278316  
1 1 1 6   -7  5  o 183.143 4.9763 324115.19  17584.11  311247.81  24849.24  337020.69  24886.16  179.393 7.1872 186.694 6.9143 -7.301376      9.973119  
1 1 1 6   -7  6  o 216.713 8.1482 454133.31  34040.93  0.0000     0.0000    454133.31  34040.93  ?       ?      216.713 8.1482 0.000000       8.148182  
1 1 1 6   -7  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -7  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -7  9  o 213.614 5.6725 440926.50  23380.13  454809.00  33057.99  427033.09  33071.01  216.883 7.9058 210.137 8.1647 6.746017       11.36508  
1 1 1 6   -7  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -7  11 o 282.908 10.358 773875.88  56493.52  773875.88  56493.52  0.0000     0.0000    282.908 10.358 ?       ?      0.000000       10.35757  
1 1 1 6   -7  12 o 203.786 5.4453 401291.19  21410.96  411041.00  30261.31  391517.69  30298.05  206.180 7.6130 201.210 7.8120 4.970520       10.90805  
1 1 1 6   -7  13 o 43.386  2.2923 18226.95   1913.85   19801.07   2696.43   16628.86   2716.88   45.177  3.1096 41.356  3.4326 3.820889       4.631663  
1 1 1 6   -7  14 o 67.795  2.6130 44446.36   3414.69   47449.31   4808.10   41390.36   4850.38   70.009  3.5680 65.357  3.8600 4.651436       5.256482  
1 1 1 6   -7  15 o 101.265 3.2258 99118.51   6300.50   94698.67   8945.54   103469.30  8875.38   98.920  4.6961 103.420 4.4542 -4.499931      6.472511  
1 1 1 6   -7  16 o 98.710  3.1563 94181.42   6009.16   91664.88   8470.23   96731.53   8526.53   97.327  4.5188 99.991  4.4265 -2.663414      6.325588  
1 1 1 6   -7  17 o 69.658  2.6404 46920.32   3545.58   43822.65   4990.27   50078.14   5038.48   67.257  3.8582 71.923  3.6393 -4.666412      5.303773  
1 1 1 6   -7  18 o 53.654  2.4181 27853.55   2499.14   30084.28   3514.62   25572.12   3554.34   55.721  3.2806 51.335  3.6082 4.385971       4.876639  
1 1 1 6   -7  19 o 159.718 4.4350 246513.41  13666.31  228435.91  19291.51  264724.69  19362.85  153.671 6.5152 165.465 6.0697 -11.79353      8.904509  
1 1 1 6   -7  20 o 149.278 4.4465 215366.09  12804.36  214428.80  19210.65  216115.41  17175.92  148.868 6.6992 149.485 5.9616 -0.6167450     8.967746  
1 1 1 6   -7  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -7  22 o 48.567  3.3019 22881.53   3078.58   22881.53   3078.58   0.0000     0.0000    48.567  3.3019 ?       ?      0.000000       3.301942  
1 1 1 6   -7  23 o 66.207  3.6874 42457.55   4696.04   0.0000     0.0000    42457.55   4696.04   ?       ?      66.207  3.6874 0.000000       3.687369  
1 1 1 6   -7  24 o 84.830  2.9018 69568.16   4746.83   69968.26   6678.50   69159.66   6748.11   85.026  4.0791 84.529  4.1464 0.4971390      5.816541  
1 1 1 6   -7  25 o 60.810  2.5070 35766.80   2937.82   31273.91   4117.56   40425.55   4192.87   56.785  3.7762 64.616  3.3717 -7.830708      5.062393  
1 1 1 6   -7  26 o 74.206  2.7353 53244.06   3913.18   59957.57   5487.48   46297.65   5581.86   78.716  3.6195 69.116  4.2017 9.600090       5.545712  
1 1 1 6   -7  27 o 97.012  3.1340 90970.91   5863.78   87260.37   8237.96   94781.62   8348.41   94.956  4.5052 98.978  4.3784 -4.022224      6.282241  
1 1 1 6   -7  28 o 34.680  1.7187 11641.62   1147.50   10508.31   2040.77   12165.61   1387.65   32.827  3.2622 35.437  2.0363 -2.609421      3.845544  
1 1 1 6   -6  0  f 165.570 4.6019 264909.41  14700.34  268161.91  20764.27  261641.20  20814.67  166.522 6.4691 164.478 6.5661 2.044022       9.217505  
1 1 1 6   -6  1  o 47.233  2.3460 21595.47   2133.24   23288.36   3009.56   19886.06   3024.21   49.006  3.1974 45.247  3.4878 3.758949       4.731670  
1 1 1 6   -6  2  o 52.535  2.4198 26706.09   2448.38   25117.67   3470.17   28280.61   3454.95   50.878  3.5541 54.016  3.3282 -3.137596      4.869105  
1 1 1 6   -6  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -6  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -6  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -6  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -6  7  o 148.789 4.2019 213939.00  12061.71  219241.59  17046.73  208622.50  17068.96  150.568 5.8737 146.864 6.0310 3.703720       8.418629  
1 1 1 6   -6  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -6  9  o 209.861 5.5834 425567.81  22608.44  417490.31  31959.18  433659.41  31987.17  207.780 7.9794 211.776 7.8346 -3.996597      11.18267  
1 1 1 6   -6  10 o 125.410 5.2327 152132.00  12645.43  0.0000     0.0000    152132.00  12645.43  ?       ?      125.410 5.2327 0.000000       5.232706  
1 1 1 6   -6  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -6  12 o 105.256 3.2865 107081.40  6672.37   122238.40  9420.21   91821.30   9452.18   112.429 4.3468 97.385  5.0431 15.04472       6.657864  
1 1 1 6   -6  13 f 31.534  1.7901 9633.14    1085.69   7974.23    1290.49   13651.08   2008.38   28.641  2.3539 37.496  2.7936 -8.855072      3.653112  
1 1 1 6   -6  14 o 73.977  2.7111 52914.52   3866.66   53896.39   5442.15   51913.55   5494.79   74.614  3.7892 73.219  3.9000 1.394806       5.437639  
1 1 1 6   -6  15 o 76.398  2.7522 56432.87   4053.94   57635.99   5706.39   55206.94   5760.25   77.163  3.8414 75.509  3.9640 1.653969       5.519950  
1 1 1 6   -6  16 o 96.817  3.1179 90604.74   5822.05   85364.62   8201.35   95928.17   8266.28   93.915  4.5353 99.579  4.3087 -5.664215      6.255694  
1 1 1 6   -6  17 o 92.521  4.2918 82835.80   7647.59   82835.80   7647.59   0.0000     0.0000    92.521  4.2918 ?       ?      0.000000       4.291780  
1 1 1 6   -6  18 o 29.752  3.1556 8643.29    1785.49   8643.29    1785.49   0.0000     0.0000    29.752  3.1556 ?       ?      0.000000       3.155598  
1 1 1 6   -6  19 o 105.734 3.2969 108055.90  6723.87   111428.70  9476.98   104637.10  9541.32   107.326 4.5829 103.989 4.7637 3.336449       6.610278  
1 1 1 6   -6  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -6  21 o 115.159 3.4873 128171.40  7746.74   138588.00  10925.65  117640.10  10985.69  119.708 4.7353 110.256 5.1738 9.452583       7.013687  
1 1 1 6   -6  22 o 90.163  2.9900 78583.70   5199.14   72228.09   7321.66   85048.23   7384.13   86.375  4.4038 93.761  4.0878 -7.385323      6.008644  
1 1 1 6   -6  23 o 120.872 3.6053 141201.41  8406.46   146406.00  11852.15  135932.41  11925.24  123.033 4.9986 118.533 5.2223 4.499611       7.229043  
1 1 1 6   -6  24 o 43.446  3.2204 18326.55   2682.84   18326.55   2682.84   0.0000     0.0000    43.446  3.2204 ?       ?      0.000000       3.220421  
1 1 1 6   -6  25 o 71.451  2.6801 49366.45   3691.65   52607.89   5178.28   46016.36   5264.34   73.722  3.6485 68.919  3.9721 4.802979       5.393438  
1 1 1 6   -6  26 o 29.452  2.1972 8422.59    1240.75   8200.65    1735.20   8654.79    1774.83   28.971  3.1521 29.774  3.1336 -0.8025856     4.444692  
1 1 1 6   -6  27 o 70.876  2.6794 48575.00   3660.79   51843.65   5126.86   45174.94   5228.91   73.183  3.6389 68.283  3.9825 4.900429       5.394668  
1 1 1 6   -6  28 o 49.514  1.9911 23711.34   1900.06   24091.53   2349.94   22993.45   3229.11   49.890  2.4465 48.675  3.4576 1.214317       4.235639  
1 1 1 6   -5  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -5  1  o 114.970 3.5071 127753.60  7777.79   120355.60  10973.65  135221.70  11025.43  111.526 5.1086 118.239 4.8387 -6.712234      7.036328  
1 1 1 6   -5  2  o 151.687 4.2840 222353.09  12537.07  218269.00  17732.33  226435.20  17727.87  150.223 6.1251 153.016 6.0108 -2.793472      8.581777  
1 1 1 6   -5  3  o 78.409  2.6812 59433.98   4054.03   62716.91   6056.34   56768.73   5456.93   80.497  3.9075 76.586  3.7005 3.911499       5.381637  
1 1 1 6   -5  4  o 182.762 7.0465 323011.41  24824.32  0.0000     0.0000    323011.41  24824.32  ?       ?      182.762 7.0465 0.000000       7.046534  
1 1 1 6   -5  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -5  6  o 194.176 7.4152 364607.09  27755.74  0.0000     0.0000    364607.09  27755.74  ?       ?      194.176 7.4152 0.000000       7.415248  
1 1 1 6   -5  7  o 197.660 7.5141 377803.59  28630.74  377803.59  28630.74  0.0000     0.0000    197.660 7.5141 ?       ?      0.000000       7.514062  
1 1 1 6   -5  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -5  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -5  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -5  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -5  12 o 25.746  3.1693 6497.28    1542.56   6497.28    1542.56   0.0000     0.0000    25.746  3.1693 ?       ?      0.000000       3.169298  
1 1 1 6   -5  13 o 125.720 5.2312 152882.70  12673.20  152882.70  12673.20  0.0000     0.0000    125.720 5.2312 ?       ?      0.000000       5.231219  
1 1 1 6   -5  14 o 76.107  2.7468 56004.07   4030.55   56604.88   5670.43   55390.55   5730.16   76.467  3.8522 75.636  3.9364 0.8311005      5.507735  
1 1 1 6   -5  15 f 105.312 3.2941 107197.00  6691.28   119405.50  9428.36   94807.95   9497.83   111.115 4.4025 98.963  4.9857 12.15190       6.651206  
1 1 1 6   -5  16 f 59.829  3.5186 34683.03   4047.51   34683.03   4047.51   0.0000     0.0000    59.829  3.5186 ?       ?      0.000000       3.518610  
1 1 1 6   -5  17 f 121.877 3.6239 143558.30  8520.00   144655.20  12011.37  142447.41  12087.20  122.290 5.0971 121.348 5.1696 0.9415359      7.259870  
1 1 1 6   -5  18 o 129.083 5.3322 161168.41  13263.87  161168.41  13263.87  0.0000     0.0000    129.083 5.3322 ?       ?      0.000000       5.332204  
1 1 1 6   -5  19 o 201.980 7.6652 394493.91  29845.15  0.0000     0.0000    394493.91  29845.15  ?       ?      201.980 7.6652 0.000000       7.665229  
1 1 1 6   -5  20 o 59.744  2.4832 34525.29   2858.84   32119.85   4013.76   37002.13   4072.91   57.561  3.6292 61.808  3.4255 -4.247795      4.990548  
1 1 1 6   -5  21 o 27.541  2.1781 7369.82    1149.02   9503.80    1608.07   5143.75    1642.40   31.257  2.6901 22.764  3.8747 8.493196       4.716952  
1 1 1 6   -5  22 o 44.780  2.2938 19413.85   1977.09   20285.76   2774.23   18514.00   2818.35   45.726  3.1611 43.658  3.3688 2.067986       4.619639  
1 1 1 6   -5  23 o 31.202  2.1708 9446.04    1299.88   9032.84    1829.53   9867.28    1847.21   30.422  3.1601 31.822  3.0429 -1.400040      4.386901  
1 1 1 6   -5  24 o 101.743 3.2177 100056.50  6314.42   96710.94   8880.52   103477.60  8980.20   99.972  4.6122 103.422 4.5070 -3.450096      6.448660  
1 1 1 6   -5  25 o 30.694  2.1921 9143.76    1290.89   8703.78    1800.13   9609.54    1852.15   29.855  3.1706 31.394  3.0951 -1.539177      4.430836  
1 1 1 6   -5  26 o 35.221  2.2197 12025.94   1502.16   11355.15   2097.49   12732.26   2152.32   34.141  3.2192 36.179  3.1107 -2.037899      4.476595  
1 1 1 6   -5  27 o 49.588  2.3752 23798.71   2268.05   24906.66   3167.70   22633.26   3248.86   50.683  3.2535 48.287  3.5079 2.396248       4.784379  
1 1 1 6   -5  28 o 6.2107  2.3845 244.949    401.544   241.264    520.261   250.377    631.507   6.7990  2.6843 7.3590  2.9405 -0.5599675     3.981499  
1 1 1 6   -4  0  o 90.532  3.0317 79229.98   5293.06   78157.27   7494.15   80297.74   7476.92   89.863  4.3310 91.091  4.2621 -1.228287      6.076452  
1 1 1 6   -4  1  o 103.925 4.6590 104499.70  9326.97   104499.70  9326.97   0.0000     0.0000    103.925 4.6590 ?       ?      0.000000       4.659025  
1 1 1 6   -4  2  o 114.865 3.5006 127519.20  7756.35   122373.50  10955.47  132690.70  10982.85  112.462 5.0572 117.124 4.8662 -4.662163      7.018164  
1 1 1 6   -4  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -4  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -4  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -4  6  o 158.235 6.2669 242150.50  19112.89  0.0000     0.0000    242150.50  19112.89  ?       ?      158.235 6.2669 0.000000       6.266917  
1 1 1 6   -4  7  o 172.495 4.7297 287528.19  15741.09  261752.80  22243.58  313385.59  22278.98  164.494 7.0182 180.038 6.4180 -15.54358      9.510247  
1 1 1 6   -4  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -4  9  o 167.414 4.6145 270841.50  14905.07  278285.31  21067.70  263381.81  21090.21  169.642 6.4424 165.022 6.6312 4.619293       9.245386  
1 1 1 6   -4  10 o 205.544 5.4816 408244.41  21739.64  383952.81  30731.77  432576.19  30757.22  199.246 8.0030 211.522 7.5415 -12.27631      10.99647  
1 1 1 6   -4  11 o 193.243 7.3672 361110.00  27443.65  0.0000     0.0000    361110.00  27443.65  ?       ?      193.243 7.3672 0.000000       7.367221  
1 1 1 6   -4  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -4  13 f 194.844 7.4094 367112.41  27829.42  367112.41  27829.42  0.0000     0.0000    194.844 7.4094 ?       ?      0.000000       7.409359  
1 1 1 6   -4  14 o 125.703 3.7089 152710.59  8993.91   161903.80  12678.57  143398.30  12760.44  129.388 5.0839 121.742 5.4412 7.646378       7.446637  
1 1 1 6   -4  15 o 138.117 5.6043 184504.09  14917.41  184504.09  14917.41  0.0000     0.0000    138.117 5.6043 ?       ?      0.000000       5.604291  
1 1 1 6   -4  16 o 317.641 8.1475 974895.62  49938.21  955544.81  70576.03  994298.38  70670.66  314.360 11.645 320.688 11.429 -6.327667      16.31696  
1 1 1 6   -4  17 o 147.424 5.8902 210198.50  16735.99  210198.50  16735.99  0.0000     0.0000    147.424 5.8902 ?       ?      0.000000       5.890176  
1 1 1 6   -4  18 o 164.495 6.4578 261681.41  20474.96  0.0000     0.0000    261681.41  20474.96  ?       ?      164.495 6.4578 0.000000       6.457820  
1 1 1 6   -4  19 o 241.586 6.3189 563949.00  29455.82  527335.38  41609.49  600729.69  41704.30  233.509 9.2452 249.274 8.6763 -15.76494      12.67886  
1 1 1 6   -4  20 o 127.561 3.7419 157257.30  9208.03   162098.30  12986.81  152363.20  13057.73  129.461 5.2050 125.498 5.4003 3.962410       7.500340  
1 1 1 6   -4  21 o 7.7430  2.3998 575.269    395.844   735.245    559.960   415.466    559.657   8.8719  2.8676 7.5985  2.8381 1.273454       4.034570  
1 1 1 6   -4  22 o 148.761 4.2071 213856.91  12074.40  232770.00  17038.09  194775.50  17113.72  155.157 5.6958 141.888 6.2610 13.26918       8.464167  
1 1 1 6   -4  23 o 180.876 5.2818 316177.31  18430.00  319552.31  28164.50  313649.81  24372.68  181.738 8.0446 180.091 7.0212 1.646790       10.67770  
1 1 1 6   -4  24 o 35.387  2.2244 12139.50   1512.46   15307.40   2114.85   8823.06    2163.87   39.719  2.7746 29.986  3.8236 9.732994       4.724179  
1 1 1 6   -4  25 o 61.492  2.5233 36573.43   2990.12   37282.13   4189.75   35837.77   4268.68   62.038  3.5114 60.812  3.6516 1.225758       5.065951  
1 1 1 6   -4  26 o 27.413  2.1882 7302.53    1148.82   7798.88    1604.70   6780.67    1645.41   28.262  2.9851 26.292  3.3141 1.970650       4.460281  
1 1 1 6   -4  27 o 45.742  2.3278 20255.93   2049.59   20947.97   2877.06   19542.80   2920.56   46.465  3.2262 44.859  3.3964 1.605816       4.684487  
1 1 1 6   -3  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -3  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -3  2  o 98.841  4.5344 94533.22   8632.36   0.0000     0.0000    94533.22   8632.36   ?       ?      98.841  4.5344 0.000000       4.534427  
1 1 1 6   -3  3  o 153.015 4.3123 226262.30  12730.32  221272.59  18005.70  231249.41  18001.08  151.252 6.1772 154.636 6.0394 -3.383270      8.639019  
1 1 1 6   -3  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -3  5  o 174.443 4.7921 294060.59  16128.73  282881.00  22827.91  305204.09  22791.08  171.020 6.9261 177.661 6.6545 -6.640778      9.604833  
1 1 1 6   -3  6  o 184.133 7.0878 327874.31  25157.05  327874.31  25157.05  0.0000     0.0000    184.133 7.0878 ?       ?      0.000000       7.087769  
1 1 1 6   -3  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -3  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -3  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -3  10 o 104.236 3.2629 105016.70  6560.27   104800.50  9270.37   105233.50  9284.88   104.077 4.6238 104.292 4.6214 -0.2153244     6.537358  
1 1 1 6   -3  11 o 143.967 4.0929 200298.41  11368.08  213186.09  16068.89  187385.00  16084.91  148.480 5.6140 139.176 5.9985 9.304428       8.215781  
1 1 1 6   -3  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -3  13 o 52.545  3.3731 26769.96   3404.81   26769.96   3404.81   0.0000     0.0000    52.545  3.3731 ?       ?      0.000000       3.373122  
1 1 1 6   -3  14 o 178.574 4.8705 308149.69  16780.93  315068.09  23687.43  301179.19  23776.46  180.507 6.8073 176.471 6.9905 4.036392       9.757328  
1 1 1 6   -3  15 o 179.877 4.9033 312662.31  17017.17  327961.69  24023.23  297253.81  24108.82  184.170 6.7658 175.309 7.1359 8.860931       9.833518  
1 1 1 6   -3  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -3  17 o 188.989 5.1078 345135.09  18625.09  353134.19  26294.85  337081.09  26385.09  191.103 7.1374 186.695 7.3323 4.407974       10.23254  
1 1 1 6   -3  18 o 149.370 4.2134 215612.00  12142.12  218350.09  17129.86  212847.09  17213.55  150.259 5.9147 148.346 6.0210 1.912796       8.440138  
1 1 1 6   -3  19 f 92.518  3.0369 82740.02   5418.69   81940.06   7628.99   83554.50   7697.85   92.018  4.3050 92.922  4.3013 -0.9042206     6.085541  
1 1 1 6   -3  20 o 47.229  2.3163 21589.95   2106.18   18231.88   2956.21   25051.68   3001.49   43.306  3.5663 50.843  3.0712 -7.536575      4.706480  
1 1 1 6   -3  21 o 77.428  2.7685 57962.74   4133.06   63577.16   5819.02   52246.80   5871.40   81.057  3.7273 73.440  4.1567 7.616806       5.583110  
1 1 1 6   -3  22 o 144.776 4.1162 202555.09  11496.96  210227.20  16222.61  194813.50  16295.96  147.441 5.7081 141.915 5.9592 5.526779       8.251978  
1 1 1 6   -3  23 o 39.419  2.2530 15053.35   1707.98   18226.09   2393.39   11760.89   2438.13   43.350  2.8751 34.703  3.6947 8.646988       4.681523  
1 1 1 6   -3  24 o 38.958  2.2467 14703.67   1683.17   13191.17   2353.98   16285.91   2407.64   36.809  3.3481 40.954  3.0664 -4.144714      4.540115  
1 1 1 6   -3  25 o 16.534  2.2734 2689.31    706.708   3253.74    988.228   2098.53    1011.03   18.127  2.9222 14.461  3.6271 3.666763       4.657784  
1 1 1 6   -3  26 o 26.727  2.1869 6943.89    1118.92   6930.11    1567.97   6958.19    1597.21   26.609  3.1099 26.657  3.1642 -0.4820824E-01 4.436618  
1 1 1 6   -3  27 o 33.389  2.2307 10812.94   1430.13   9650.70    1992.79   12047.20   2053.61   31.438  3.3330 35.190  3.0520 -3.751902      4.519262  
1 1 1 6   -2  0  o 174.787 6.8015 295444.31  22914.59  0.0000     0.0000    295444.31  22914.59  ?       ?      174.787 6.8015 0.000000       6.801468  
1 1 1 6   -2  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -2  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -2  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -2  4  o 176.583 6.8591 301544.19  23346.32  301544.19  23346.32  0.0000     0.0000    176.583 6.8591 ?       ?      0.000000       6.859103  
1 1 1 6   -2  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -2  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -2  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -2  8  o 84.144  2.8944 68448.27   4696.33   70707.73   6639.94   66186.53   6643.28   85.477  4.0338 82.686  4.1738 2.791183       5.804442  
1 1 1 6   -2  9  o 184.225 4.9985 327955.31  17767.21  326160.41  25123.88  329751.09  25129.39  183.650 7.0971 184.661 7.0595 -1.011063      10.01033  
1 1 1 6   -2  10 o 258.515 9.5399 646193.81  47546.07  646193.81  47546.07  0.0000     0.0000    258.515 9.5399 ?       ?      0.000000       9.539913  
1 1 1 6   -2  11 o 128.742 3.7669 160181.50  9355.38   156294.09  13228.76  164070.91  13232.26  127.110 5.4013 130.245 5.2716 -3.134872      7.547459  
1 1 1 6   -2  12 o 114.265 4.9203 126308.60  10832.09  0.0000     0.0000    126308.60  10832.09  ?       ?      114.265 4.9203 0.000000       4.920252  
1 1 1 6   -2  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -2  14 o 120.565 5.0859 140609.20  11815.29  140609.20  11815.29  0.0000     0.0000    120.565 5.0859 ?       ?      0.000000       5.085928  
1 1 1 6   -2  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -2  16 o 56.629  2.4453 31022.86   2667.92   31900.79   3749.76   30122.82   3796.69   57.377  3.3993 55.741  3.5454 1.636738       4.911675  
1 1 1 6   -2  17 o 68.123  2.6160 44876.84   3435.21   44951.59   4830.77   44800.37   4885.94   68.130  3.6853 68.012  3.7342 0.1176987      5.246481  
1 1 1 6   -2  18 o 50.205  2.3621 24392.19   2283.75   27160.70   3210.08   21554.90   3249.71   52.942  3.1540 47.110  3.5992 5.832520       4.785576  
1 1 1 6   -2  19 o 103.190 3.2415 102920.30  6451.69   96402.99   9097.03   109515.60  9151.36   99.806  4.7332 106.404 4.4634 -6.597420      6.505744  
1 1 1 6   -2  20 o 57.409  2.4536 31882.47   2714.00   34356.41   3821.25   29364.20   3855.35   59.556  3.3357 55.025  3.6487 4.531219       4.943686  
1 1 1 6   -2  21 o 64.038  2.5542 39660.69   3152.50   45793.94   4441.63   33434.42   4475.19   68.784  3.3538 58.709  3.9704 10.07497       5.197326  
1 1 1 6   -2  22 o 69.484  2.6468 46687.59   3545.24   52937.58   4987.63   40305.07   5040.23   73.960  3.5019 64.479  4.0684 9.480995       5.367978  
1 1 1 6   -2  23 o 30.770  2.1899 9188.72    1292.80   8103.42    1811.73   10314.64   1845.33   28.778  3.3207 32.548  2.9684 -3.770176      4.454002  
1 1 1 6   -2  24 o 80.342  2.8305 62406.40   4384.91   61970.27   6171.48   62851.03   6231.35   80.011  4.0068 80.578  4.0170 -0.5674744     5.673710  
1 1 1 6   -2  25 o 67.224  2.6182 43702.64   3392.49   44512.63   4770.68   42874.04   4825.18   67.797  3.6572 66.527  3.7711 1.269615       5.253213  
1 1 1 6   -2  26 o 19.271  2.2778 3636.15    831.350   3838.15    1141.69   3408.15    1212.96   19.698  3.1038 18.479  3.5275 1.218983       4.698585  
1 1 1 6   -1  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -1  1  o 92.473  3.0687 82661.81   5472.64   71347.93   7753.39   93894.90   7725.65   85.831  4.6954 98.526  4.0690 -12.69550      6.213225  
1 1 1 6   -1  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -1  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -1  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -1  5  o 227.373 8.5214 499903.81  37351.49  499903.81  37351.49  0.0000     0.0000    227.373 8.5214 ?       ?      0.000000       8.521358  
1 1 1 6   -1  6  f 94.219  3.1100 85812.10   5651.06   73125.05   8016.64   98343.13   7967.19   86.891  4.7960 100.836 4.0999 -13.94493      6.309538  
1 1 1 6   -1  7  o 222.147 5.8932 476856.31  25260.38  462049.81  35747.13  491623.81  35700.07  218.584 8.4844 225.491 8.2118 -6.907150      11.80752  
1 1 1 6   -1  8  o 120.156 3.6069 139534.70  8360.17   122000.90  11837.71  156982.00  11808.48  112.271 5.4763 127.414 4.8076 -15.14321      7.287142  
1 1 1 6   -1  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -1  10 o 208.951 5.5689 421886.81  22452.17  433521.19  31763.06  410268.50  31741.29  211.745 7.7807 205.972 7.9949 5.773010       11.15607  
1 1 1 6   -1  11 o 12.677  2.2524 1598.43    531.212   2268.57    736.694   872.588    766.700   15.111  2.6193 9.9030  3.3611 5.208059       4.261172  
1 1 1 6   -1  12 o 207.467 5.5356 415918.50  22159.34  413982.31  31331.46  417856.31  31344.62  206.908 7.8553 207.877 7.8217 -0.9684906     11.08534  
1 1 1 6   -1  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -1  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   -1  15 o 152.932 4.2982 226017.09  12682.03  231796.50  17913.32  220209.50  17956.94  154.820 6.0026 150.888 6.1754 3.932083       8.612061  
1 1 1 6   -1  16 o 187.685 5.0789 340391.31  18392.10  341614.81  25986.60  339163.31  26034.16  187.954 7.1724 187.276 7.2118 0.6781158      10.17121  
1 1 1 6   -1  17 o 128.795 3.7756 160313.80  9381.03   169397.30  13246.71  151175.00  13286.94  132.349 5.1928 125.002 5.5176 7.346451       7.576877  
1 1 1 6   -1  18 o 99.793  3.1812 96258.66   6123.01   92310.40   8642.22   100238.20  8676.37   97.666  4.5948 101.790 4.4243 -4.123970      6.378595  
1 1 1 6   -1  19 o 94.518  3.0793 86356.13   5613.25   86749.67   7929.08   85960.73   7947.62   94.684  4.3479 94.250  4.3784 0.4338531      6.170434  
1 1 1 6   -1  20 o 69.053  2.6311 46109.81   3502.37   42281.35   4944.51   49964.96   4961.72   66.057  3.8932 71.844  3.5875 -5.786842      5.294008  
1 1 1 6   -1  21 o 18.365  2.2293 3304.54    774.461   2700.97    1105.20   3886.87    1085.57   16.406  3.5883 19.852  2.9187 -3.445440      4.625449  
1 1 1 6   -1  22 o 45.894  2.3238 20389.86   2052.90   24304.58   2892.25   16415.06   2914.36   50.080  3.0043 41.063  3.7152 9.016941       4.777920  
1 1 1 6   -1  23 o 78.649  2.8067 59804.96   4256.19   65298.58   6001.95   54247.88   6036.52   82.147  3.7936 74.836  4.1936 7.310547       5.654857  
1 1 1 6   -1  24 o 20.273  2.2071 4015.51    850.152   3899.41    1195.87   4134.15    1208.83   19.840  3.2323 20.452  3.1625 -0.6119862     4.522072  
1 1 1 6   -1  25 o 61.584  2.5385 36683.29   3012.60   33237.66   4244.05   40182.70   4277.05   58.548  3.7736 64.417  3.4507 -5.868134      5.113431  
1 1 1 6   -1  26 o 71.293  2.6935 49148.66   3701.85   51850.88   5231.88   46439.55   5238.55   73.185  3.7139 69.238  3.9339 3.946640       5.410076  
1 1 1 6   0   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   0   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   0   2  o 133.445 3.8946 172096.91  10025.96  167736.20  14190.79  176443.00  14166.96  131.681 5.5930 135.067 5.4424 -3.386581      7.803902  
1 1 1 6   0   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   0   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   0   5  o 192.709 5.2086 358857.09  19366.68  345661.50  27399.57  372031.59  27377.70  189.053 7.5197 196.153 7.2397 -7.100296      10.43831  
1 1 1 6   0   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   0   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   0   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   0   9  o 172.752 4.7456 288386.91  15817.25  295849.69  22410.36  280979.09  22327.80  174.913 6.6464 170.448 6.7967 4.464996       9.506287  
1 1 1 6   0   10 o 61.905  2.5367 37066.58   3026.27   29241.49   4298.01   44760.39   4261.81   54.878  4.0847 68.006  3.2544 -13.12825      5.222679  
1 1 1 6   0   11 o 23.119  2.2078 5208.17    973.769   3222.94    1359.29   7301.06    1395.67   17.916  4.0270 27.367  2.6748 -9.451582      4.834392  
1 1 1 6   0   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   0   13 o 142.742 5.7832 197066.80  15909.19  0.0000     0.0000    197066.80  15909.19  ?       ?      142.742 5.7832 0.000000       5.783193  
1 1 1 6   0   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   0   15 o 149.253 5.9741 215446.30  17184.87  215446.30  17184.87  0.0000     0.0000    149.253 5.9741 ?       ?      0.000000       5.974105  
1 1 1 6   0   16 o 17.485  2.2382 3000.52    738.476   3372.85    1042.88   2626.06    1045.85   18.448  3.0325 16.183  3.4517 2.264681       4.594574  
1 1 1 6   0   17 o 132.366 3.8528 169324.80  9838.23   167342.00  13910.91  171308.91  13915.81  131.530 5.4885 133.085 5.4258 -1.555115      7.717703  
1 1 1 6   0   18 o 115.569 3.5006 129086.90  7803.88   134871.50  11040.84  123311.60  11031.87  118.085 4.8518 112.892 5.0730 5.192520       7.019660  
1 1 1 6   0   19 o 204.494 5.4665 404084.50  21568.92  413158.81  30512.21  395021.09  30493.93  206.710 7.6566 202.109 7.8275 4.601135       10.94953  
1 1 1 6   0   20 o 105.753 3.3029 108096.10  6737.30   116880.20  9534.37   99335.66   9521.59   109.928 4.5006 101.309 4.8810 8.618347       6.639287  
1 1 1 6   0   21 o 88.665  2.9817 75997.31   5098.33   74324.01   7206.52   77673.95   7213.74   87.629  4.2713 89.591  4.1808 -1.961906      5.976892  
1 1 1 6   0   22 o 70.928  2.6804 48646.77   3664.87   54428.01   5175.48   42832.24   5190.37   74.992  3.5840 66.478  4.0623 8.514450       5.417288  
1 1 1 6   0   23 o 27.249  2.1908 7215.98    1143.15   7971.19    1614.15   6456.05    1619.18   28.578  2.9679 25.640  3.3501 2.938194       4.475623  
1 1 1 6   0   24 o 24.980  2.2267 6073.20    1062.94   4358.31    1482.69   7886.52    1524.65   20.920  3.8103 28.440  2.8127 -7.519823      4.735986  
1 1 1 6   0   25 o 12.106  2.6258 1470.39    596.203   1337.28    851.686   1598.31    834.882   11.711  3.4984 12.645  3.3613 -0.9344301     4.851550  
1 1 1 6   1   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   1   1  o 206.629 5.5356 412564.81  22069.69  405678.00  31233.00  419432.41  31189.55  204.818 7.9111 208.271 7.7680 -3.453659      11.08726  
1 1 1 6   1   2  o 100.086 3.2151 96826.98   6206.28   97034.95   8807.58   96621.87   8746.75   100.141 4.5662 99.928  4.5443 0.2128220      6.442132  
1 1 1 6   1   3  o 176.860 4.8555 302263.09  16568.29  291623.09  23423.84  312916.31  23438.35  173.643 6.9994 179.890 6.7587 -6.246841      9.729926  
1 1 1 6   1   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   1   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   1   6  o 237.569 6.2519 545354.69  28658.32  554774.31  40550.54  535955.12  40507.45  239.534 8.7808 235.425 8.9257 4.108810       12.52080  
1 1 1 6   1   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   1   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   1   9  o 250.709 6.5745 607350.62  31804.62  585529.12  45050.66  629032.88  44906.74  246.066 9.4981 255.070 9.1311 -9.003891      13.17541  
1 1 1 6   1   10 o 115.637 5.0121 129361.60  11166.27  129361.60  11166.27  0.0000     0.0000    115.637 5.0121 ?       ?      0.000000       5.012053  
1 1 1 6   1   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   1   12 o 68.096  2.6449 44842.91   3471.58   43043.30   4928.20   46615.56   4891.13   66.655  3.8448 69.384  3.6632 -2.729462      5.310509  
1 1 1 6   1   13 o 219.476 5.8281 465457.81  24680.67  439434.41  34919.51  491434.31  34888.00  213.158 8.4998 225.454 8.0257 -12.29567      11.69008  
1 1 1 6   1   14 o 138.113 5.6379 184498.09  15006.07  0.0000     0.0000    184498.09  15006.07  ?       ?      138.113 5.6379 0.000000       5.637892  
1 1 1 6   1   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   1   16 o 158.355 6.2631 242515.59  19115.67  0.0000     0.0000    242515.59  19115.67  ?       ?      158.355 6.2631 0.000000       6.263062  
1 1 1 6   1   17 o 96.316  3.1242 89671.93   5803.60   96692.80   8227.96   82720.38   8187.25   99.977  4.2713 92.442  4.6005 7.535286       6.277656  
1 1 1 6   1   18 o 92.066  3.0423 81936.02   5401.81   84303.41   7662.99   79597.65   7615.85   93.341  4.2623 90.688  4.3613 2.652809       6.098217  
1 1 1 6   1   19 o 69.688  2.6499 46961.11   3559.77   53005.91   5056.54   41021.59   5012.31   74.005  3.5484 65.055  4.0090 8.950050       5.353800  
1 1 1 6   1   20 o 39.826  2.2689 15365.26   1737.84   19693.43   2476.19   11164.18   2439.56   45.070  2.8596 33.789  3.8046 11.28085       4.759476  
1 1 1 6   1   21 o 56.323  2.4654 30690.11   2675.16   35883.77   3798.35   25578.21   3768.33   60.874  3.2427 51.325  3.8294 9.549202       5.017883  
1 1 1 6   1   22 o 20.075  2.2064 3938.42    841.310   3885.90    1196.37   3989.80    1183.32   19.804  3.2401 20.085  3.1546 -0.2812939     4.522130  
1 1 1 6   1   23 o 12.126  2.7840 1476.97    638.161   864.627    904.582   2083.70    900.424   10.237  3.6403 14.403  3.3071 -4.165898      4.918233  
1 1 1 6   1   24 o 37.795  2.2805 13843.37   1656.80   16013.46   2362.27   11742.43   2324.33   40.610  3.0340 34.694  3.5176 5.915783       4.645296  
1 1 1 6   1   25 o 10.318  2.7552 1063.69    559.336   1312.41    841.034   866.433    748.985   11.608  3.4785 9.8376  3.3221 1.770494       4.810054  
1 1 1 6   2   0  o 226.456 5.9850 495529.59  26151.68  540676.81  37010.03  450508.81  36958.14  236.490 8.1156 215.816 8.8864 20.67419       12.03458  
1 1 1 6   2   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   2   2  o 227.914 6.0332 501931.91  26531.78  488813.31  37563.94  514991.59  37479.42  224.827 8.6678 230.787 8.4233 -5.959549      12.08642  
1 1 1 6   2   3  o 198.371 5.3484 380253.81  20470.75  387737.59  28957.08  372777.19  28942.93  200.246 7.5012 196.334 7.6480 3.912308       10.71259  
1 1 1 6   2   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   2   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   2   6  f 218.188 5.8011 460010.09  24422.24  466412.31  34585.55  453642.81  34491.18  219.627 8.1684 216.592 8.2610 3.035080       11.61754  
1 1 1 6   2   7  o 167.694 4.6501 271750.50  15045.05  255811.41  21306.61  287601.00  21247.35  162.623 6.7993 172.464 6.3904 -9.841003      9.331008  
1 1 1 6   2   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   2   9  o 89.279  4.2965 77143.30   7386.17   77143.30   7386.17   0.0000     0.0000    89.279  4.2965 ?       ?      0.000000       4.296542  
1 1 1 6   2   10 o 35.259  3.1618 12101.01   2130.11   0.0000     0.0000    12101.01   2130.11   ?       ?      35.259  3.1618 0.000000       3.161779  
1 1 1 6   2   11 o 219.935 5.8484 467405.81  24818.30  456975.09  35184.71  477734.69  35012.68  217.382 8.3969 222.280 8.1702 -4.898453      11.71584  
1 1 1 6   2   12 o 292.338 7.5527 825772.69  42604.46  842318.00  60322.92  809305.31  60180.93  295.161 10.600 289.304 10.790 5.856537       15.12578  
1 1 1 6   2   13 o 256.887 6.7132 637644.69  33275.74  636391.12  47122.03  638891.62  46996.22  256.545 9.5277 257.050 9.4833 -0.5058289     13.44283  
1 1 1 6   2   14 o 55.593  2.4764 29901.59   2651.97   29073.97   3775.56   30707.56   3725.83   54.755  3.5903 56.287  3.4440 -1.532818      4.975113  
1 1 1 6   2   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   2   16 o 130.325 5.4378 164290.91  13656.17  164290.91  13656.17  0.0000     0.0000    130.325 5.4378 ?       ?      0.000000       5.437828  
1 1 1 6   2   17 o 91.477  3.0453 80892.59   5372.38   78879.73   7653.17   82848.10   7543.41   90.275  4.4031 92.531  4.2325 -2.256187      6.107504  
1 1 1 6   2   18 o 124.266 3.6916 149240.00  8849.40   150515.59  12576.45  147989.09  12454.32  124.741 5.2322 123.688 5.2257 1.052948       7.394835  
1 1 1 6   2   19 o 50.517  2.3955 24697.42   2330.34   23521.39   3335.59   25818.69   3257.00   49.229  3.5320 51.605  3.2852 -2.376148      4.823645  
1 1 1 6   2   20 o 49.658  2.3897 23866.31   2285.01   24309.92   3266.51   23441.22   3197.59   50.060  3.3989 49.154  3.3892 0.9060974      4.799959  
1 1 1 6   2   21 o 31.085  2.2249 9378.09    1326.79   8892.68    1907.46   9833.08    1846.74   30.164  3.3298 31.765  3.0477 -1.601631      4.514004  
1 1 1 6   2   22 o 54.836  2.4662 29094.60   2604.99   32957.84   3717.32   25366.79   3651.59   58.328  3.3137 51.119  3.7244 7.209255       4.985160  
1 1 1 6   2   23 o 49.457  2.4097 23675.04   2294.69   23586.68   3296.11   23758.14   3196.53   49.301  3.4844 49.489  3.3646 -0.1880608     4.843718  
1 1 1 6   2   24 o 24.522  2.2597 5855.89    1058.11   7479.68    1524.37   4346.04    1469.92   27.681  2.8943 20.894  3.7821 6.787174       4.762457  
1 1 1 6   3   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   3   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   3   2  o 129.530 3.8095 162150.30  9519.19   174120.41  13496.67  150301.91  13427.93  134.183 5.2183 124.637 5.5930 9.546211       7.649302  
1 1 1 6   3   3  o 101.136 3.2492 98869.13   6337.95   96836.09   8978.84   100888.10  8947.68   100.034 4.6606 102.115 4.5486 -2.080948      6.512374  
1 1 1 6   3   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   3   5  o 82.609  2.8973 65976.73   4615.03   69960.36   6554.55   62060.24   6499.09   85.025  4.0030 80.058  4.2185 4.966736       5.815461  
1 1 1 6   3   6  o 149.835 4.2714 216960.50  12347.16  183110.20  17507.77  250455.59  17415.64  137.548 6.6103 160.954 5.6114 -23.40562      8.670849  
1 1 1 6   3   7  o 304.360 7.8729 895089.12  46236.98  829029.81  65447.22  960913.69  65330.85  292.782 11.598 315.276 10.746 -22.49326      15.81073  
1 1 1 6   3   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   3   9  o 46.626  2.3582 21045.71   2116.52   20999.67   3019.17   21090.20   2967.92   46.511  3.3844 46.617  3.3184 -0.1054153     4.739814  
1 1 1 6   3   10 o 140.053 4.0445 189560.09  10927.75  174694.91  15525.65  204154.70  15383.69  134.372 5.9980 145.301 5.4922 -10.92966      8.132657  
1 1 1 6   3   11 o 111.738 3.4546 120675.10  7445.82   113394.90  10592.05  127787.10  10468.99  108.248 5.0809 114.941 4.7263 -6.693703      6.939338  
1 1 1 6   3   12 o 165.230 4.5978 263822.09  14657.06  258229.30  20797.58  269340.91  20659.54  163.399 6.6044 166.890 6.4220 -3.491241      9.211947  
1 1 1 6   3   13 o 54.906  2.4864 29169.59   2629.57   27517.02   3752.72   30763.67   3685.72   53.256  3.6712 56.341  3.4033 -3.085148      5.005996  
1 1 1 6   3   14 o 42.374  2.3340 17390.70   1902.65   16691.82   2725.91   18054.64   2656.92   41.435  3.4375 43.121  3.2136 -1.686752      4.705688  
1 1 1 6   3   15 o 130.713 3.8482 165125.50  9703.58   160382.30  13814.41  169745.00  13633.25  128.758 5.5688 132.479 5.3397 -3.721222      7.715121  
1 1 1 6   3   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   3   17 o 141.836 5.8145 194580.80  15893.06  194580.80  15893.06  0.0000     0.0000    141.836 5.8145 ?       ?      0.000000       5.814524  
1 1 1 6   3   18 f 58.505  2.4959 33110.87   2813.53   40586.34   4054.05   26164.84   3907.85   64.750  3.2524 51.906  3.9276 12.84424       5.099425  
1 1 1 6   3   19 f 31.083  2.2224 9376.75    1325.22   12114.25   1911.52   6843.35    1838.88   35.307  2.8270 26.363  3.7148 8.944395       4.668140  
1 1 1 6   3   20 o 92.047  3.0577 81903.10   5427.99   92955.87   7763.28   71331.97   7592.25   98.030  4.1098 85.826  4.5974 12.20335       6.166549  
1 1 1 6   3   21 o 74.230  2.7693 53279.64   3962.91   52721.09   5681.49   53808.88   5530.36   73.783  4.0023 74.550  3.8544 -0.7673035     5.556472  
1 1 1 6   3   22 o 78.644  2.8300 59799.26   4291.22   67635.13   6163.98   52429.82   5977.71   83.605  3.8278 73.565  4.2253 10.03939       5.701388  
1 1 1 6   3   23 o 23.434  2.3111 5354.04    1032.31   7950.52    1525.98   3163.18    1401.73   28.557  2.8030 17.744  4.1628 10.81319       5.018552  
1 1 1 6   3   24 f 14.168  2.6742 2002.39    704.893   2717.14    1040.21   1395.50    958.527   16.473  3.3831 12.057  3.7339 4.416078       5.038566  
1 1 1 6   4   0  o 36.415  2.2424 12852.87   1569.31   11426.37   2225.83   14262.88   2212.92   34.230  3.4125 38.315  3.0150 -4.084518      4.553605  
1 1 1 6   4   1  o 239.346 6.2940 553546.19  29067.22  569670.50  41132.44  537461.31  41082.11  242.732 8.7891 235.752 9.0401 6.980621       12.60841  
1 1 1 6   4   2  o 160.548 4.4888 249084.91  13903.89  238814.80  19684.84  259309.59  19641.38  157.130 6.5010 163.756 6.2221 -6.625534      8.998768  
1 1 1 6   4   3  o 224.458 5.9531 486826.41  25782.40  485125.19  36485.52  488523.19  36438.16  223.985 8.4499 224.770 8.4092 -0.7856903     11.92122  
1 1 1 6   4   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   4   5  o 266.193 6.9488 684682.62  35691.45  651342.12  50525.57  717890.81  50425.22  259.523 10.100 272.496 9.5970 -12.97290      13.93268  
1 1 1 6   4   6  o 105.051 4.7301 106778.50  9571.61   106778.50  9571.61   0.0000     0.0000    105.051 4.7301 ?       ?      0.000000       4.730081  
1 1 1 6   4   7  o 109.818 4.8201 116675.60  10197.54  0.0000     0.0000    116675.60  10197.54  ?       ?      109.818 4.8201 0.000000       4.820064  
1 1 1 6   4   8  o 140.458 4.0716 190659.50  11032.62  168319.20  15682.01  212552.30  15524.16  131.884 6.1743 148.266 5.4309 -16.38226      8.222927  
1 1 1 6   4   9  o 69.884  2.7070 47229.39   3646.45   37233.57   5222.98   56734.65   5093.20   61.941  4.3948 76.574  3.4530 -14.63350      5.589064  
1 1 1 6   4   10 o 53.176  2.4551 27362.16   2514.44   23186.58   3611.08   31292.15   3503.27   48.850  3.8590 56.837  3.2046 -7.986328      5.016158  
1 1 1 6   4   11 o 151.559 4.2987 221980.70  12569.24  212753.30  17851.09  231053.70  17701.04  148.304 6.2468 154.574 5.9408 -6.269714      8.620602  
1 1 1 6   4   12 o 130.823 3.8542 165403.80  9727.02   154776.91  13822.64  175828.41  13690.47  126.479 5.6735 134.838 5.2676 -8.359871      7.741840  
1 1 1 6   4   13 o 93.903  3.1128 85238.64   5637.09   80011.84   8036.31   90301.53   7909.30   90.913  4.5921 96.611  4.2496 -5.698738      6.256693  
1 1 1 6   4   14 o 225.924 5.9876 493208.81  26101.12  488480.31  37009.18  497888.31  36816.69  224.755 8.5420 226.917 8.4159 -2.161850      11.99139  
1 1 1 6   4   15 o 141.418 4.0661 193271.59  11093.21  195917.59  15790.81  190693.41  15587.49  142.325 5.7569 140.411 5.7606 1.913681       8.144109  
1 1 1 6   4   16 o 53.143  2.4467 27328.26   2504.33   28422.78   3604.83   26307.22   3481.70   54.143  3.4657 52.080  3.4817 2.063602       4.912613  
1 1 1 6   4   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   4   18 o 14.875  3.3254 2221.50    931.230   2221.50    931.230   0.0000     0.0000    14.875  3.3254 ?       ?      0.000000       3.325365  
1 1 1 6   4   19 o 50.202  2.4123 24391.70   2331.86   24035.83   3369.70   24718.72   3230.22   49.767  3.5290 50.486  3.3317 -0.7189293     4.853233  
1 1 1 6   4   20 o 78.817  2.8468 60062.51   4326.09   59413.68   6212.88   60673.16   6027.36   78.333  4.1215 79.169  3.9547 -0.8367004     5.711949  
1 1 1 6   4   21 o 64.495  2.6115 40231.48   3245.95   43286.80   4677.65   37393.81   4507.97   66.855  3.6366 62.115  3.7758 4.739990       5.242303  
1 1 1 6   4   22 o 56.080  2.4948 30428.41   2695.18   38257.48   3896.32   23245.42   3732.09   62.862  3.2202 48.902  3.9863 13.95969       5.124511  
1 1 1 6   4   23 o 41.517  2.3519 16697.05   1877.98   16982.43   2730.85   16441.00   2586.75   41.798  3.4128 41.132  3.2837 0.6657028      4.735955  
1 1 1 6   5   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   5   1  o 92.309  3.0658 82369.63   5457.81   85649.84   7734.44   79116.30   7702.67   94.084  4.2679 90.409  4.4251 3.674873       6.147856  
1 1 1 6   5   2  o 69.833  2.6835 47159.08   3612.28   39340.61   5118.43   54917.43   5098.70   63.692  4.1844 75.333  3.5144 -11.64055      5.464422  
1 1 1 6   5   3  f 91.469  3.0586 80878.59   5395.25   82650.52   7641.92   79117.65   7618.20   92.418  4.2935 90.413  4.3761 2.005074       6.130566  
1 1 1 6   5   4  o 20.054  2.2358 3931.64    851.204   1848.00    1190.08   6114.07    1217.97   13.781  4.1398 25.033  2.5552 -11.25214      4.864811  
1 1 1 6   5   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   5   6  o 190.837 7.3160 352176.59  26912.72  0.0000     0.0000    352176.59  26912.72  ?       ?      190.837 7.3160 0.000000       7.315964  
1 1 1 6   5   7  o 123.464 3.6948 147321.80  8799.83   148553.59  12503.71  146112.91  12386.79  123.924 5.2364 122.900 5.2308 1.023827       7.401478  
1 1 1 6   5   8  o 61.459  2.5690 36536.11   3042.38   30620.23   4351.80   42191.68   4254.98   56.167  4.0389 66.017  3.3484 -9.849567      5.246364  
1 1 1 6   5   9  o 156.850 4.4489 237748.59  13462.61  194760.20  19134.50  279889.31  18944.93  141.847 7.0067 170.154 5.7736 -28.30719      9.079015  
1 1 1 6   5   10 o 175.977 4.8490 299253.09  16463.36  285682.81  23388.90  312579.69  23177.95  171.860 7.0620 179.796 6.6869 -7.935715      9.725561  
1 1 1 6   5   11 o 336.342 8.6298 1093069.00 56008.02  1082980.00 79317.36  1103103.00 79097.70  334.671 12.293 337.775 12.145 -3.104401      17.28095  
1 1 1 6   5   12 o 121.158 3.6485 141871.41  8527.16   142901.50  12162.09  140875.50  11958.92  121.541 5.1935 120.677 5.1432 0.8640823      7.309240  
1 1 1 6   5   13 o 91.961  3.0739 81751.26   5451.54   82326.86   7805.52   81203.09   7617.22   92.231  4.3949 91.602  4.3180 0.6294327      6.161191  
1 1 1 6   5   14 o 121.614 3.6583 142943.00  8582.33   140090.20  12247.78  145695.00  12029.66  120.333 5.2833 122.730 5.0865 -2.396439      7.333819  
1 1 1 6   5   15 o 57.720  2.5120 32230.65   2793.37   29185.17   4032.55   35040.06   3873.11   54.843  3.8315 60.147  3.3476 -5.303226      5.087906  
1 1 1 6   5   16 o 98.104  3.1957 93031.39   6046.36   86709.05   8657.79   99050.71   8447.77   94.642  4.7521 101.188 4.3330 -6.546127      6.430946  
1 1 1 6   5   17 o 33.694  2.2517 11011.12   1456.73   12975.43   2087.57   9146.79    2033.75   36.536  2.9846 30.577  3.5075 5.958513       4.605491  
1 1 1 6   5   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   5   19 o 95.780  4.5196 88779.38   8336.33   88779.38   8336.33   0.0000     0.0000    95.780  4.5196 ?       ?      0.000000       4.519585  
1 1 1 6   5   20 o 35.767  2.2896 12403.12   1573.15   10979.28   2297.68   13659.57   2158.40   33.527  3.6053 37.491  3.0063 -3.964302      4.694221  
1 1 1 6   5   21 o 97.372  3.1610 91648.80   5936.26   105298.60  8503.27   78671.85   8291.04   104.341 4.2287 90.136  4.7801 14.20467       6.382054  
1 1 1 6   5   22 o 71.771  2.7225 49810.24   3766.72   60332.84   5418.23   39968.07   5240.12   78.965  3.5622 64.196  4.2507 14.76934       5.545912  
1 1 1 6   6   0  o 405.914 14.629 1593053.00 114492.70 0.0000     0.0000    1593053.00 114492.70 ?       ?      405.914 14.629 0.000000       14.62937  
1 1 1 6   6   1  o 178.582 4.8849 308178.09  16831.06  323388.31  23808.79  292983.31  23796.63  182.880 6.7529 174.045 7.0947 8.835342       9.794710  
1 1 1 6   6   2  o 269.113 7.0048 699780.62  36373.73  773426.19  51436.30  626112.38  51444.15  282.858 9.4293 254.424 10.493 28.43439       14.10693  
1 1 1 6   6   3  o 246.224 9.1539 586220.88  43452.06  586220.88  43452.06  0.0000     0.0000    246.224 9.1539 ?       ?      0.000000       9.153908  
1 1 1 6   6   4  f 61.585  3.6361 36749.99   4305.23   0.0000     0.0000    36749.99   4305.23   ?       ?      61.585  3.6361 0.000000       3.636056  
1 1 1 6   6   5  o 104.444 3.3149 105439.90  6677.87   84798.53   9464.67   125901.40  9423.33   93.564  5.2592 114.106 4.2839 -20.54215      6.783109  
1 1 1 6   6   6  o 222.141 5.9062 476828.81  25315.11  451041.09  35843.47  502494.59  35758.64  215.955 8.6117 227.976 8.1350 -12.02124      11.84651  
1 1 1 6   6   7  o 47.346  2.3902 21700.75   2178.39   14083.86   3106.72   29067.81   3055.34   37.946  4.3160 54.790  2.8979 -16.84340      5.198582  
1 1 1 6   6   8  o 240.698 6.3408 559815.88  29448.72  545514.31  41739.54  573991.12  41554.63  237.511 9.1168 243.650 8.8459 -6.139282      12.70301  
1 1 1 6   6   9  o 108.750 3.3965 114309.90  7124.65   110151.40  10172.23  118314.30  9982.02   106.691 4.9504 110.593 4.6843 -3.902382      6.815381  
1 1 1 6   6   10 o 65.696  2.6398 41742.47   3342.31   35114.67   4789.74   48032.74   4666.18   60.161  4.1480 70.445  3.4403 -10.28428      5.388983  
1 1 1 6   6   11 o 72.046  2.7384 50193.32   3803.11   44714.09   5446.04   55408.56   5313.23   67.921  4.1720 75.663  3.6469 -7.742119      5.541278  
1 1 1 6   6   12 o 131.647 3.8694 167493.91  9826.75   164345.80  14003.47  170548.20  13793.17  130.341 5.5761 132.790 5.3898 -2.448883      7.755151  
1 1 1 6   6   13 o 61.266  2.5601 36307.23   3022.35   36278.71   4364.20   36333.51   4189.64   61.183  3.7110 61.238  3.5579 -0.5544662E-01 5.141076  
1 1 1 6   6   14 o 142.876 4.1122 197279.00  11334.77  192087.70  16179.58  202282.30  15884.06  140.917 5.9588 144.625 5.6982 -3.708084      8.244810  
1 1 1 6   6   15 o 90.612  3.0575 79371.84   5342.70   76227.87   7687.05   82309.75   7430.89   88.736  4.5004 92.232  4.1828 -3.495712      6.144034  
1 1 1 6   6   16 o 26.800  2.2392 6983.97    1148.36   7867.80    1660.88   6174.46    1589.52   28.378  3.0799 25.062  3.3694 3.315805       4.564906  
1 1 1 6   6   17 o 21.239  2.3158 4407.38    934.470   4068.54    1325.56   4742.13    1317.56   20.235  3.5199 21.930  3.2058 -1.694796      4.760908  
1 1 1 6   6   18 o 14.087  2.7041 1981.08    708.915   2487.34    983.523   1433.64    1022.74   15.752  3.3370 12.277  3.8653 3.474689       5.106517  
1 1 1 6   6   19 o 26.674  3.1248 6964.31    1579.19   0.0000     0.0000    6964.31    1579.19   ?       ?      26.674  3.1248 0.000000       3.124835  
1 1 1 6   6   20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   6   21 o 36.711  3.4094 13125.48   2389.53   13125.48   2389.53   0.0000     0.0000    36.711  3.4094 ?       ?      0.000000       3.409427  
1 1 1 6   6   22 o 51.591  2.4777 25760.60   2461.44   24450.93   3562.50   26956.91   3404.84   50.184  3.7019 52.730  3.3611 -2.545151      5.000087  
1 1 1 6   7   0  o 224.954 5.9454 488980.91  25806.10  0.0000     0.0000    488980.91  25806.10  ?       ?      224.954 5.9454 0.000000       5.945374  
1 1 1 6   7   1  o 197.114 5.3071 375446.69  20184.02  0.0000     0.0000    375446.69  20184.02  ?       ?      197.114 5.3071 0.000000       5.307089  
1 1 1 6   7   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   7   3  o 120.931 5.1511 141470.41  12002.43  0.0000     0.0000    141470.41  12002.43  ?       ?      120.931 5.1511 0.000000       5.151053  
1 1 1 6   7   4  o 131.591 3.8532 167350.20  9781.59   136716.59  13818.68  198113.50  13847.89  118.837 6.0411 143.150 5.0169 -24.31313      7.852625  
1 1 1 6   7   5  o 115.563 3.5272 129075.60  7862.61   115886.70  11131.00  142209.59  11107.85  109.424 5.2830 121.264 4.7524 -11.84016      7.105973  
1 1 1 6   7   6  o 92.659  3.0808 82994.78   5505.17   74148.66   7796.73   91790.03   7774.29   87.507  4.6301 97.410  4.1421 -9.903076      6.212426  
1 1 1 6   7   7  o 136.614 3.9627 180366.80  10443.74  178890.20  14814.54  181825.80  14725.21  135.994 5.6531 137.110 5.5727 -1.116486      7.938079  
1 1 1 6   7   8  o 92.059  3.0698 81925.46   5450.13   76293.81   7769.98   87379.96   7646.80   88.772  4.5474 95.036  4.1766 -6.263817      6.174387  
1 1 1 6   7   9  o 61.135  2.5605 36152.54   3016.40   28263.76   4320.82   43652.16   4212.89   53.940  4.1804 67.157  3.2580 -13.21673      5.300087  
1 1 1 6   7   10 o 38.410  2.2908 14296.61   1691.54   11310.57   2425.16   17125.65   2360.54   34.018  3.7538 42.012  2.9278 -7.993370      4.760535  
1 1 1 6   7   11 o 147.185 4.1956 209353.59  11913.62  209739.80  16953.23  208976.70  16745.50  147.260 5.9737 146.993 5.9109 0.2660217      8.403811  
1 1 1 6   7   12 o 57.406  2.5058 31881.94   2771.32   30060.57   3997.46   33567.42   3845.44   55.670  3.7399 58.862  3.3973 -3.192303      5.052549  
1 1 1 6   7   13 o 75.224  2.7757 54714.62   4025.49   52447.21   5798.89   56823.54   5592.54   73.585  4.0968 76.618  3.7914 -3.033424      5.581954  
1 1 1 6   7   14 o 121.455 3.6464 142569.09  8543.09   143181.59  12215.42  141982.70  11952.40  121.659 5.2112 121.152 5.1201 0.5074692      7.305610  
1 1 1 6   7   15 o 111.022 3.4424 119133.00  7371.83   117305.30  10548.74  120877.70  10306.19  110.107 4.9737 111.783 4.7852 -1.675644      6.901843  
1 1 1 6   7   16 o 54.975  2.4736 29242.33   2619.49   30911.70   3789.32   27714.46   3625.17   56.472  3.4916 53.457  3.5313 3.014576       4.966018  
1 1 1 6   7   17 f 67.973  2.6817 44683.01   3513.32   41186.10   5069.44   47914.84   4873.52   65.184  4.0470 70.351  3.5991 -5.166702      5.415895  
1 1 1 6   7   18 o 59.481  2.5471 34225.47   2919.11   36544.58   4212.25   32082.54   4049.08   61.416  3.5668 57.525  3.6638 3.891010       5.113268  
1 1 1 6   7   19 o 69.073  2.7151 46140.96   3614.79   41641.97   5203.92   50335.84   5024.96   65.540  4.1325 72.109  3.6199 -6.569809      5.493774  
1 1 1 6   7   20 o 53.968  2.4956 28183.52   2593.93   29753.06   3742.36   26732.23   3598.61   55.398  3.5162 52.495  3.5709 2.903179       5.011495  
1 1 1 6   7   21 o 35.799  2.3565 12428.66   1620.16   9372.07    2323.80   15319.81   2260.03   30.899  3.9872 39.721  2.9677 -8.822248      4.970366  
1 1 1 6   8   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   8   1  o 33.865  2.2687 11123.42   1475.17   0.0000     0.0000    11123.42   1475.17   ?       ?      33.865  2.2687 0.000000       2.268711  
1 1 1 6   8   2  o 157.952 4.4545 241098.00  13574.24  0.0000     0.0000    241098.00  13574.24  ?       ?      157.952 4.4545 0.000000       4.454462  
1 1 1 6   8   3  o 62.492  2.6106 37775.32   3143.68   0.0000     0.0000    37775.32   3143.68   ?       ?      62.492  2.6106 0.000000       2.610601  
1 1 1 6   8   4  o 81.893  2.9322 64841.60   4629.90   0.0000     0.0000    64841.60   4629.90   ?       ?      81.893  2.9322 0.000000       2.932205  
1 1 1 6   8   5  o 97.392  3.1553 91685.26   5926.87   82239.13   8369.55   101187.20  8394.22   92.166  4.7179 102.279 4.2591 -10.11295      6.355965  
1 1 1 6   8   6  o 132.730 3.8724 170256.59  9915.49   147951.30  14012.44  192626.91  14032.82  123.643 5.8852 141.146 5.1568 -17.50354      7.824852  
1 1 1 6   8   7  o 152.764 4.3119 225521.91  12708.14  205768.80  18001.07  245148.00  17943.12  145.838 6.4071 159.229 5.8450 -13.39072      8.672621  
1 1 1 6   8   8  o 52.571  2.4191 26743.23   2449.46   20654.51   3491.82   32642.11   3436.95   46.080  3.9623 58.060  3.0762 -11.98095      5.016268  
1 1 1 6   8   9  o 94.784  3.1117 86844.44   5688.21   82602.41   8080.14   91012.10   8009.02   92.379  4.5431 96.990  4.2864 -4.611069      6.246064  
1 1 1 6   8   10 o 126.500 3.7465 154654.41  9142.52   151448.59  12991.13  157800.00  12868.70  125.121 5.3890 127.729 5.2280 -2.608162      7.508182  
1 1 1 6   8   11 o 116.913 3.5677 132107.70  8045.92   113199.80  11461.58  150478.20  11297.50  108.134 5.5066 124.747 4.6979 -16.61318      7.238299  
1 1 1 6   8   12 o 96.101  3.1423 89272.98   5823.99   82250.09   8338.05   95963.43   8138.31   92.173  4.6997 99.600  4.2407 -7.426910      6.330127  
1 1 1 6   8   13 o 109.091 3.3966 115026.80  7147.17   109879.50  10213.02  119966.90  10005.42  106.558 4.9767 111.366 4.6625 -4.807648      6.819542  
1 1 1 6   8   14 f 59.626  2.5323 34392.20   2909.28   30186.47   4193.50   38294.70   4039.50   55.775  3.9182 62.887  3.3381 -7.111938      5.147307  
1 1 1 6   8   15 o 28.203  2.2457 7729.14    1213.05   8513.76    1750.65   7004.51    1682.40   29.529  3.1168 26.727  3.3317 2.802824       4.562292  
1 1 1 6   8   16 o 119.434 3.5996 137862.70  8293.09   143826.20  11849.28  132136.80  11610.77  121.941 5.0426 116.866 5.1572 5.074173       7.212771  
1 1 1 6   8   17 o 45.991  2.3773 20478.74   2104.29   23410.65   3033.13   17758.08   2921.82   49.134  3.2142 42.735  3.5730 6.398521       4.805939  
1 1 1 6   8   18 o 15.616  2.4813 2413.13    723.302   3131.73    1020.65   1688.15    1025.17   17.753  3.0891 13.105  3.8184 4.648109       4.911524  
1 1 1 6   8   19 o 27.716  2.2906 7468.04    1215.08   9040.02    1743.87   5984.71    1693.99   30.450  3.0047 24.626  3.6742 5.823833       4.746357  
1 1 1 6   8   20 o 7.2168  2.5530 434.216    444.423   353.206    616.171   522.056    641.620   7.6181  2.9462 8.2946  3.0497 -0.6765289     4.240366  
1 1 1 6   9   0  o 63.626  2.5914 39155.03   3177.49   0.0000     0.0000    39155.03   3177.49   ?       ?      63.626  2.5914 0.000000       2.591376  
1 1 1 6   9   1  o 117.037 3.5622 132387.50  8042.00   0.0000     0.0000    132387.50  8042.00   ?       ?      117.037 3.5622 0.000000       3.562194  
1 1 1 6   9   2  o 68.281  3.7766 45156.65   4960.63   0.0000     0.0000    45156.65   4960.63   ?       ?      68.281  3.7766 0.000000       3.776628  
1 1 1 6   9   3  o 103.754 3.3106 104052.60  6624.98   0.0000     0.0000    104052.60  6624.98   ?       ?      103.754 3.3106 0.000000       3.310591  
1 1 1 6   9   4  o 239.813 6.3296 555708.12  29288.45  0.0000     0.0000    555708.12  29288.45  ?       ?      239.813 6.3296 0.000000       6.329569  
1 1 1 6   9   5  o 69.147  2.7038 46238.64   3603.55   0.0000     0.0000    46238.64   3603.55   ?       ?      69.147  2.7038 0.000000       2.703757  
1 1 1 6   9   6  o 53.018  3.4442 27256.94   3507.39   0.0000     0.0000    27256.94   3507.39   ?       ?      53.018  3.4442 0.000000       3.444193  
1 1 1 6   9   7  o 109.382 4.7834 115751.00  10080.08  0.0000     0.0000    115751.00  10080.08  ?       ?      109.382 4.7834 0.000000       4.783412  
1 1 1 6   9   8  o 211.245 5.6312 431200.91  22952.27  360818.69  32467.89  501509.59  32450.94  193.109 8.7287 227.778 7.3869 -34.66934      11.43483  
1 1 1 6   9   9  o 69.187  2.6439 46289.05   3526.09   33165.11   4991.50   59362.01   4981.80   58.436  4.4566 78.337  3.3004 -19.90130      5.545634  
1 1 1 6   9   10 o 117.807 5.0079 134254.30  11367.43  0.0000     0.0000    134254.30  11367.43  ?       ?      117.807 5.0079 0.000000       5.007863  
1 1 1 6   9   11 o 36.002  2.2133 12562.97   1531.44   9308.06    2190.94   15672.61   2141.49   30.820  3.7587 40.192  2.7760 -9.372244      4.672733  
1 1 1 6   9   12 o 106.063 4.6640 108833.90  9529.95   0.0000     0.0000    108833.90  9529.95   ?       ?      106.063 4.6640 0.000000       4.664031  
1 1 1 6   9   13 o 138.566 4.0218 185557.59  10751.08  145227.91  15272.53  225174.80  15137.02  122.467 6.4806 152.621 5.1430 -30.15406      8.273343  
1 1 1 6   9   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   9   15 o 50.414  3.4312 24655.65   3320.76   24655.65   3320.76   0.0000     0.0000    50.414  3.4312 ?       ?      0.000000       3.431224  
1 1 1 6   9   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   9   17 o 23.820  3.2086 5577.71    1438.46   0.0000     0.0000    5577.71    1438.46   ?       ?      23.820  3.2086 0.000000       3.208569  
1 1 1 6   9   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   9   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   10  0  o 128.219 3.7776 158885.00  9343.95   0.0000     0.0000    158885.00  9343.95   ?       ?      128.219 3.7776 0.000000       3.777647  
1 1 1 6   10  1  o 148.398 4.2104 212815.00  12054.31  0.0000     0.0000    212815.00  12054.31  ?       ?      148.398 4.2104 0.000000       4.210420  
1 1 1 6   10  2  o 203.025 5.4520 398302.19  21357.24  0.0000     0.0000    398302.19  21357.24  ?       ?      203.025 5.4520 0.000000       5.452036  
1 1 1 6   10  3  o 106.796 3.3572 110240.40  6915.54   0.0000     0.0000    110240.40  6915.54   ?       ?      106.796 3.3572 0.000000       3.357224  
1 1 1 6   10  4  o 64.085  2.5983 39720.95   3209.00   0.0000     0.0000    39720.95   3209.00   ?       ?      64.085  2.5983 0.000000       2.598297  
1 1 1 6   10  5  o 103.171 3.2867 102884.80  6540.27   0.0000     0.0000    102884.80  6540.27   ?       ?      103.171 3.2867 0.000000       3.286734  
1 1 1 6   10  6  o 106.695 3.3536 110031.00  6901.43   0.0000     0.0000    110031.00  6901.43   ?       ?      106.695 3.3536 0.000000       3.353558  
1 1 1 6   10  7  o 223.824 5.9592 484082.19  25735.56  0.0000     0.0000    484082.19  25735.56  ?       ?      223.824 5.9592 0.000000       5.959156  
1 1 1 6   10  8  o 118.547 5.0448 135946.50  11523.23  0.0000     0.0000    135946.50  11523.23  ?       ?      118.547 5.0448 0.000000       5.044840  
1 1 1 6   10  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   10  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   10  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   10  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   10  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   10  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   10  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   10  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   10  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   10  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   11  0  o 225.725 5.9758 492337.09  26026.82  0.0000     0.0000    492337.09  26026.82  ?       ?      225.725 5.9758 0.000000       5.975776  
1 1 1 6   11  1  o 237.903 6.2511 546888.19  28695.41  0.0000     0.0000    546888.19  28695.41  ?       ?      237.903 6.2511 0.000000       6.251145  
1 1 1 6   11  2  f 337.645 8.6497 1101551.00 56355.30  0.0000     0.0000    1101551.00 56355.30  ?       ?      337.645 8.6497 0.000000       8.649736  
1 1 1 6   11  3  o 84.397  2.9228 68860.38   4756.53   0.0000     0.0000    68860.38   4756.53   ?       ?      84.397  2.9228 0.000000       2.922753  
1 1 1 6   11  4  o 45.525  2.3267 20064.61   2038.78   0.0000     0.0000    20064.61   2038.78   ?       ?      45.525  2.3267 0.000000       2.326669  
1 1 1 6   11  5  f 75.459  2.7587 55056.04   4013.46   0.0000     0.0000    55056.04   4013.46   ?       ?      75.459  2.7587 0.000000       2.758723  
1 1 1 6   11  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   11  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   11  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   11  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   11  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   11  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   11  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   11  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   11  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   11  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   11  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   11  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   12  0  o 81.126  2.8464 63629.55   4452.60   0.0000     0.0000    63629.55   4452.60   ?       ?      81.126  2.8464 0.000000       2.846394  
1 1 1 6   12  1  o 106.953 3.3276 110561.10  6864.73   0.0000     0.0000    110561.10  6864.73   ?       ?      106.953 3.3276 0.000000       3.327600  
1 1 1 6   12  2  o 183.753 4.9873 326277.19  17681.91  0.0000     0.0000    326277.19  17681.91  ?       ?      183.753 4.9873 0.000000       4.987326  
1 1 1 6   12  3  o 160.811 4.4745 249901.00  13882.56  0.0000     0.0000    249901.00  13882.56  ?       ?      160.811 4.4745 0.000000       4.474517  
1 1 1 6   12  4  o 32.888  2.1817 10489.91   1377.83   0.0000     0.0000    10489.91   1377.83   ?       ?      32.888  2.1817 0.000000       2.181705  
1 1 1 6   12  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   12  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   12  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   12  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   12  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   12  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   12  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   12  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   12  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   12  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   12  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   12  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   13  0  o 157.826 4.3817 240706.91  13342.20  0.0000     0.0000    240706.91  13342.20  ?       ?      157.826 4.3817 0.000000       4.381685  
1 1 1 6   13  1  o 111.202 3.4045 119517.50  7302.72   0.0000     0.0000    119517.50  7302.72   ?       ?      111.202 3.4045 0.000000       3.404507  
1 1 1 6   13  2  o 160.319 4.4497 248372.41  13763.26  0.0000     0.0000    248372.41  13763.26  ?       ?      160.319 4.4497 0.000000       4.449664  
1 1 1 6   13  3  o 92.408  3.0373 82544.35   5412.91   0.0000     0.0000    82544.35   5412.91   ?       ?      92.408  3.0373 0.000000       3.037261  
1 1 1 6   13  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   13  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   13  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   13  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   13  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   13  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   13  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   13  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   13  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   13  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   13  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   13  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   14  0  o 86.118  2.9185 71693.82   4846.84   0.0000     0.0000    71693.82   4846.84   ?       ?      86.118  2.9185 0.000000       2.918540  
1 1 1 6   14  1  o 107.746 3.3445 112207.90  6950.76   0.0000     0.0000    112207.90  6950.76   ?       ?      107.746 3.3445 0.000000       3.344462  
1 1 1 6   14  2  o 39.373  2.2336 15017.02   1691.42   0.0000     0.0000    15017.02   1691.42   ?       ?      39.373  2.2336 0.000000       2.233638  
1 1 1 6   14  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   14  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   14  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   14  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   14  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   14  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   14  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   14  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   14  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   14  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   14  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   14  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   15  0  o 84.890  2.9051 69665.91   4755.59   0.0000     0.0000    69665.91   4755.59   ?       ?      84.890  2.9051 0.000000       2.905084  
1 1 1 6   15  1  o 38.792  2.2406 14579.16   1671.41   0.0000     0.0000    14579.16   1671.41   ?       ?      38.792  2.2406 0.000000       2.240581  
1 1 1 6   15  2  o 14.603  2.2248 2106.41    607.653   0.0000     0.0000    2106.41    607.653   ?       ?      14.603  2.2248 0.000000       2.224834  
1 1 1 6   15  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   15  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   15  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   15  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   15  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   15  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   15  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   15  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   15  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   15  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   15  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   16  0  o 25.910  2.1721 6527.94    1076.86   0.0000     0.0000    6527.94    1076.86   ?       ?      25.910  2.1721 0.000000       2.172078  
1 1 1 6   16  1  o 56.156  2.4534 30508.96   2654.33   0.0000     0.0000    30508.96   2654.33   ?       ?      56.156  2.4534 0.000000       2.453436  
1 1 1 6   16  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   16  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   16  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   16  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   16  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   16  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   16  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   16  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   16  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   16  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   17  0  o 66.594  2.6118 42887.58   3352.42   0.0000     0.0000    42887.58   3352.42   ?       ?      66.594  2.6118 0.000000       2.611801  
1 1 1 6   17  1  o 27.814  3.0652 7560.94    1619.19   0.0000     0.0000    7560.94    1619.19   ?       ?      27.814  3.0652 0.000000       3.065166  
1 1 1 6   17  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   17  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   17  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   17  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   17  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   17  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   17  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   17  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   17  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   18  0  f 10.336  2.3250 1072.83    452.822   0.0000     0.0000    1072.83    452.822   ?       ?      10.336  2.3250 0.000000       2.324959  
1 1 1 6   18  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   18  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   18  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   18  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   18  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   18  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   18  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   18  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   18  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   19  0  o 16.972  3.2307 2874.56    1020.26   0.0000     0.0000    2874.56    1020.26   ?       ?      16.972  3.2307 0.000000       3.230719  
1 1 1 6   19  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   19  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   19  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   19  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   19  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   19  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   19  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   20  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   20  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   20  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   20  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   20  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   20  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   21  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   21  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   21  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   21  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   22  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 6   22  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -29 5  f 17.097  2.6414 2888.94    844.060   2362.99    1223.69   3366.28    1165.77   15.371  4.0619 18.378  3.4102 -3.006580      5.303616  
1 1 1 7   -29 6  o 30.056  2.3584 8776.40    1357.92   7280.81    1953.29   10175.30   1889.10   27.193  3.8250 32.317  3.0634 -5.123962      4.900567  
1 1 1 7   -29 7  o 7.0394  2.7560 277.181    544.421   250.900    735.677   308.997    809.457   7.8283  3.1579 8.2994  3.3248 -0.4710875     4.585476  
1 1 1 7   -29 8  o 38.775  2.3963 14573.26   1785.66   12672.42   2587.62   16301.44   2467.30   36.030  3.7748 40.967  3.1425 -4.937881      4.911719  
1 1 1 7   -29 9  o 29.352  2.3990 8374.47    1348.03   8576.23    1937.61   8185.19    1876.65   29.601  3.4543 28.912  3.4276 0.6889343      4.866254  
1 1 1 7   -29 10 f 40.752  2.4020 16091.97   1882.03   14578.68   2701.70   17518.62   2623.22   38.683  3.6600 42.472  3.2222 -3.788765      4.876275  
1 1 1 7   -29 11 o 27.940  2.4630 7596.73    1315.40   7750.72    1855.14   7441.04    1865.42   28.116  3.4916 27.527  3.5949 0.5892658      5.011463  
1 1 1 7   -29 12 f 23.916  2.5725 5587.12    1169.51   3599.98    1618.93   7755.91    1691.31   18.930  4.4957 28.164  3.1642 -9.234356      5.497641  
1 1 1 7   -29 13 o 23.165  2.4738 5240.62    1089.58   5026.52    1544.37   5452.81    1537.45   22.525  3.6770 23.508  3.4925 -0.9833984     5.071336  
1 1 1 7   -29 14 o 17.136  2.7530 2907.25    880.216   2164.36    1226.14   3697.19    1264.37   14.770  4.1355 19.266  3.5283 -4.496135      5.436122  
1 1 1 7   -29 15 o 56.655  2.2665 31043.57   2474.79   31199.51   3899.83   30938.43   3202.17   56.730  3.5778 56.528  2.9434 0.2022057      4.632999  
1 1 1 7   -28 1  o 46.635  3.5126 21119.68   3140.25   21119.68   3140.25   0.0000     0.0000    46.635  3.5126 ?       ?      0.000000       3.512560  
1 1 1 7   -28 2  o 48.830  2.4269 23080.38   2281.41   24655.86   3333.51   21692.29   3128.99   50.414  3.4446 47.271  3.4513 3.142334       4.876122  
1 1 1 7   -28 3  o 17.940  2.5629 3170.70    862.719   2558.55    1188.22   3853.18    1254.63   15.961  3.8908 19.692  3.4232 -3.731782      5.182335  
1 1 1 7   -28 4  o 7.4857  2.7086 444.459    503.166   262.562    664.550   688.829    770.264   7.5463  3.0161 9.2894  3.3526 -1.743099      4.509600  
1 1 1 7   -28 5  o 11.804  2.8976 1399.19    655.564   1170.79    897.800   1660.04    959.486   11.207  3.6317 12.950  3.6697 -1.743470      5.162904  
1 1 1 7   -28 6  o 44.192  2.4052 18913.24   2044.96   17140.41   2962.34   20527.15   2826.45   41.970  3.6925 45.995  3.2020 -4.025684      4.887417  
1 1 1 7   -28 7  o 30.239  2.4072 8885.17    1394.12   7221.68    1998.78   10461.11   1945.47   27.065  3.9397 32.767  3.1117 -5.702650      5.020333  
1 1 1 7   -28 8  o 17.417  2.8810 3007.29    935.207   2545.67    1360.66   3420.63    1287.53   15.973  4.3115 18.490  3.7345 -2.517090      5.703997  
1 1 1 7   -28 9  o 34.568  2.4044 11594.03   1595.08   11235.75   2285.70   11934.16   2227.01   33.927  3.5406 34.997  3.3353 -1.069847      4.864141  
1 1 1 7   -28 10 o 55.100  2.5325 29377.42   2687.61   26262.79   3849.81   32338.53   3753.73   52.009  3.8605 57.772  3.3792 -5.763283      5.130526  
1 1 1 7   -28 11 o 31.179  2.4387 9444.55    1456.77   9127.28    2072.71   9754.27    2047.89   30.535  3.5829 31.600  3.4097 -1.064442      4.946037  
1 1 1 7   -28 12 o 31.979  2.4254 9931.73    1486.71   9633.63    2103.26   10229.42   2101.80   31.388  3.5309 32.369  3.4137 -0.9805031     4.911267  
1 1 1 7   -28 13 o 9.9458  3.0343 956.372    635.920   670.934    896.408   1245.56    902.274   9.6324  3.5931 11.467  3.6332 -1.834085      5.109832  
1 1 1 7   -28 14 o 32.635  2.3342 10337.01   1461.45   10083.83   2079.93   10583.89   2053.93   32.136  3.4031 32.945  3.2714 -0.8092194     4.720467  
1 1 1 7   -28 15 o 16.087  2.7518 2569.42    824.194   3372.57    1161.33   1754.38    1169.89   18.397  3.3937 13.475  4.1165 4.922640       5.335041  
1 1 1 7   -28 16 o 14.278  2.9732 2042.43    793.187   1739.48    1144.26   2322.65    1100.49   13.398  4.0668 15.210  3.7665 -1.811620      5.543039  
1 1 1 7   -28 17 o 10.967  3.2070 1181.01    721.981   1300.28    1076.48   1083.50    973.362   11.958  3.9821 11.083  3.7866 0.8751163      5.495027  
1 1 1 7   -28 18 o 6.6226  2.9275 -247.7491  736.615   -826.5790  1135.43   172.917    967.956   7.5326  3.4523 8.6106  3.5648 -1.077931      4.962451  
1 1 1 7   -27 0  o 18.697  2.3934 3430.92    844.431   4242.30    1268.24   2784.75    1131.79   20.707  3.2807 16.660  3.6212 4.046616       4.886339  
1 1 1 7   -27 1  o 91.285  4.4006 80650.98   7735.00   80650.98   7735.00   0.0000     0.0000    91.285  4.4006 ?       ?      0.000000       4.400589  
1 1 1 7   -27 2  o 10.398  3.1308 1051.06    680.107   1475.82    1017.26   707.743    914.550   12.404  3.8475 9.7966  3.6340 2.607867       5.292375  
1 1 1 7   -27 3  f 14.408  2.7299 2071.03    731.773   1308.25    1047.98   2796.82    1022.26   11.928  3.9274 16.730  3.2814 -4.801586      5.117828  
1 1 1 7   -27 4  o 23.059  2.4039 5190.04    1054.78   3635.14    1486.83   6765.43    1496.60   19.033  4.1613 26.299  3.0003 -7.265915      5.130141  
1 1 1 7   -27 5  o 64.493  2.6401 40230.75   3281.33   36651.74   4735.45   43536.44   4551.04   61.479  4.0104 67.054  3.5268 -5.575508      5.340549  
1 1 1 7   -27 6  o 29.096  2.4110 8230.61    1342.61   6254.02    1914.88   10141.92   1883.00   25.127  4.0864 32.264  3.0586 -7.137035      5.104300  
1 1 1 7   -27 7  o 23.634  2.6376 5460.77    1183.37   6663.58    1686.04   4292.99    1661.31   26.045  3.4359 20.702  4.2962 5.342325       5.501129  
1 1 1 7   -27 8  o 10.740  3.1992 1125.93    713.021   1172.26    983.441   1074.58    1035.28   11.381  3.8065 11.199  3.9017 0.1817017      5.450904  
1 1 1 7   -27 9  o 18.990  2.7542 3554.86    980.610   3213.52    1390.66   3892.44    1382.96   17.886  4.1121 19.749  3.7634 -1.863312      5.574246  
1 1 1 7   -27 10 f 22.685  2.5868 5033.70    1113.04   5036.08    1578.78   5031.34    1569.42   22.535  3.7602 22.527  3.7385 0.7787704E-02  5.302410  
1 1 1 7   -27 11 o 78.246  2.8355 59196.37   4277.66   58072.04   6104.90   60280.80   5995.62   77.442  4.0966 78.913  3.9467 -1.470680      5.688456  
1 1 1 7   -27 12 o 44.633  2.4216 19292.56   2079.46   17549.74   2950.07   21013.65   2931.62   42.477  3.6310 46.534  3.2832 -4.057171      4.895301  
1 1 1 7   -27 13 o 36.966  2.3919 13249.99   1698.40   12825.81   2393.35   13680.29   2410.55   36.281  3.4576 37.489  3.3653 -1.208099      4.824949  
1 1 1 7   -27 14 o 15.967  2.7412 2531.75    814.841   2843.05    1152.65   2220.75    1152.07   16.834  3.6508 14.902  3.9427 1.932205       5.373391  
1 1 1 7   -27 15 o 12.001  3.0947 1443.35    721.894   897.078    1043.21   1945.30    999.987   10.710  3.8965 13.943  3.6658 -3.233007      5.349858  
1 1 1 7   -27 16 o 22.269  2.5283 4850.12    1068.07   5604.85    1554.24   4174.79    1470.22   23.842  3.4779 20.457  3.8629 3.384697       5.197885  
1 1 1 7   -27 17 f 6.3426  2.6994 -9.5284    579.343   289.220    892.341   -227.2088  761.707   8.5836  3.4725 6.7946  2.9913 1.788998       4.583239  
1 1 1 7   -27 18 o 31.750  2.3798 9788.32    1448.58   10704.82   2084.02   8931.58    2014.92   33.132  3.3009 30.209  3.5196 2.922707       4.825324  
1 1 1 7   -27 19 o 16.423  2.6681 2671.62    817.223   2574.01    1289.25   2737.17    1056.62   16.028  4.1372 16.531  3.4224 -0.5037479     5.369270  
1 1 1 7   -27 20 o 27.836  2.1337 7526.04    1138.31   7743.45    1478.28   7209.37    1784.12   28.184  2.7509 27.101  3.4898 1.083490       4.443666  
1 1 1 7   -27 21 o 41.323  2.0514 16529.26   1632.01   19280.49   2767.15   15061.85   2020.90   44.567  3.2371 39.404  2.6715 5.163040       4.197082  
1 1 1 7   -26 0  o 62.326  2.5668 37572.38   3082.86   40904.07   4462.40   34530.35   4264.01   64.987  3.5693 59.684  3.7178 5.303185       5.153843  
1 1 1 7   -26 1  o 49.600  2.4294 23812.29   2319.95   25244.80   3370.67   22522.82   3197.94   51.015  3.4414 48.172  3.4606 2.843365       4.880467  
1 1 1 7   -26 2  o 7.5289  2.6793 466.998    490.091   325.687    627.846   687.395    784.094   7.5789  2.9619 9.3277  3.3803 -1.748832      4.494341  
1 1 1 7   -26 3  o 58.021  2.5403 32569.30   2839.58   28802.91   4066.55   36153.31   3966.87   54.477  3.8909 61.096  3.3752 -6.618938      5.150826  
1 1 1 7   -26 4  f 22.296  2.4217 4856.90    1026.01   4185.73    1437.67   5553.56    1464.71   20.497  3.7709 23.758  3.2798 -3.260788      4.997677  
1 1 1 7   -26 5  f 72.813  2.7564 51267.42   3868.97   48951.82   5595.78   53388.21   5355.23   71.083  4.0936 74.263  3.7461 -3.179771      5.548975  
1 1 1 7   -26 6  o 54.692  2.5109 28944.57   2644.96   28833.52   3814.54   29047.41   3670.68   54.523  3.6436 54.736  3.4907 -0.2127228     5.045874  
1 1 1 7   -26 7  o 7.3653  2.8517 327.779    577.786   156.821    820.055   496.305    814.201   7.9510  3.2854 8.8428  3.3954 -0.8917246     4.724668  
1 1 1 7   -26 8  o 8.3605  3.0127 559.987    621.743   870.696    889.801   263.554    869.117   10.216  3.6126 8.4253  3.4202 1.790422       4.974825  
1 1 1 7   -26 9  o 12.959  3.2668 1684.89    817.196   1536.99    1260.31   1792.19    1073.43   12.979  4.3083 13.489  3.9006 -0.5091171     5.811711  
1 1 1 7   -26 10 o 64.428  2.6119 40147.93   3243.11   42845.87   4652.73   37598.45   4522.91   66.513  3.6360 62.286  3.7779 4.227413       5.243378  
1 1 1 7   -26 11 o 28.814  2.3933 8071.96    1319.73   8323.94    1878.20   7826.23    1854.77   29.163  3.3985 28.257  3.4717 0.9063225      4.858242  
1 1 1 7   -26 12 o 39.070  2.3716 14794.22   1781.02   13767.26   2534.56   15795.94   2503.22   37.594  3.5325 40.316  3.2424 -2.721859      4.794961  
1 1 1 7   -26 13 o 11.847  3.2022 1400.19    749.961   1840.80    1034.41   911.938    1088.90   13.615  3.7935 10.876  3.9772 2.738969       5.496204  
1 1 1 7   -26 14 f 16.445  2.9641 2691.77    906.745   2796.30    1289.77   2589.62    1275.02   16.685  4.0452 16.070  4.0967 0.6148758      5.757263  
1 1 1 7   -26 15 f 36.669  1.9373 13019.86   1367.04   13503.67   2389.05   12784.33   1666.91   37.245  3.3575 36.308  2.3906 0.9372597      4.121576  
1 1 1 7   -26 16 o 26.164  2.4252 6667.04    1211.49   7072.51    1756.74   6299.34    1672.94   26.841  3.4702 25.299  3.5192 1.541590       4.942440  
1 1 1 7   -26 17 o 15.954  2.8357 2531.70    841.665   1916.28    1211.62   3105.62    1170.06   14.009  4.1697 17.617  3.5616 -3.607972      5.483748  
1 1 1 7   -26 18 o 19.225  2.6616 3637.05    961.730   2742.66    1410.05   4415.03    1315.09   16.556  4.3532 21.126  3.3338 -4.569904      5.483093  
1 1 1 7   -26 19 o 12.537  3.1768 1576.60    769.966   1581.74    1148.25   1572.41    1037.89   12.925  4.0991 12.743  3.8742 0.1822062      5.640191  
1 1 1 7   -26 20 o 42.056  3.4334 17192.81   2764.38   17192.81   2764.38   0.0000     0.0000    42.056  3.4334 ?       ?      0.000000       3.433439  
1 1 1 7   -26 21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -26 22 o 24.233  2.5516 5733.15    1176.22   5918.40    1706.91   5565.65    1623.11   24.478  3.7283 23.732  3.6590 0.7468166      5.223858  
1 1 1 7   -25 0  o 40.450  3.2579 15902.00   2523.51   0.0000     0.0000    15902.00   2523.51   ?       ?      40.450  3.2579 0.000000       3.257916  
1 1 1 7   -25 1  o 47.713  3.5329 22102.92   3232.24   22102.92   3232.24   0.0000     0.0000    47.713  3.5329 ?       ?      0.000000       3.532868  
1 1 1 7   -25 2  o 26.744  2.3494 6959.59    1201.09   5555.89    1690.87   8389.26    1706.44   23.687  3.8268 29.316  3.0590 -5.629885      4.899183  
1 1 1 7   -25 3  o 66.077  3.7869 42298.19   4812.21   42298.19   4812.21   0.0000     0.0000    66.077  3.7869 ?       ?      0.000000       3.786945  
1 1 1 7   -25 4  o 32.859  2.3254 10477.99   1466.12   9249.08    2114.94   11614.88   2034.23   30.735  3.6333 34.545  3.0815 -3.809801      4.764074  
1 1 1 7   -25 5  o 29.514  2.3101 8462.91    1306.25   7968.19    1910.04   8897.59    1790.39   28.507  3.5459 30.195  3.1149 -1.688330      4.719771  
1 1 1 7   -25 6  o 46.217  2.3879 20680.61   2124.05   22435.21   3097.45   19123.14   2918.28   48.085  3.3566 44.369  3.4324 3.715546       4.800869  
1 1 1 7   -25 7  o 38.249  2.3551 14180.21   1731.20   14844.77   2491.45   13559.77   2407.31   39.067  3.3341 37.321  3.3765 1.745831       4.745188  
1 1 1 7   -25 8  o 39.012  2.3490 14749.34   1761.55   13455.18   2561.81   15910.06   2426.13   37.153  3.6161 40.471  3.1284 -3.317551      4.781560  
1 1 1 7   -25 9  o 35.553  2.3385 12258.52   1596.74   13121.28   2320.91   11483.18   2200.18   36.714  3.3089 34.321  3.3626 2.393238       4.717585  
1 1 1 7   -25 10 o 77.800  2.7070 58517.18   4061.09   68978.57   6053.02   49953.31   5476.62   84.438  3.7211 71.816  3.9641 12.62153       5.437026  
1 1 1 7   -25 11 o 47.435  2.3960 21782.57   2187.77   24928.20   3138.40   18808.97   3051.37   50.707  3.2215 43.986  3.6243 6.721447       4.849058  
1 1 1 7   -25 12 o 40.328  1.9863 15741.92   1542.19   15020.49   1922.66   17043.48   2582.50   39.358  2.5431 41.889  3.2169 -2.530815      4.100753  
1 1 1 7   -25 13 o 26.682  2.4201 6931.00    1233.48   6641.80    1785.03   7195.30    1706.43   25.971  3.6603 27.094  3.3313 -1.122381      4.949337  
1 1 1 7   -25 14 o 51.112  2.2063 25273.30   2172.70   32500.20   3572.67   21031.82   2737.00   57.927  3.2061 46.570  3.0602 11.35707       4.432198  
1 1 1 7   -25 15 o 24.439  2.4638 5825.76    1146.96   3703.39    1654.92   7787.48    1591.05   19.199  4.5359 28.244  2.9609 -9.044502      5.416791  
1 1 1 7   -25 16 o 50.926  2.1404 25086.78   2100.35   27506.05   3455.60   23669.38   2645.00   53.265  3.3767 49.432  2.7819 3.833321       4.375064  
1 1 1 7   -25 17 o 16.085  2.8845 2574.57    863.092   2757.52    1276.82   2420.63    1171.20   16.569  4.0296 15.532  3.9083 1.037310       5.613614  
1 1 1 7   -25 18 o 20.986  3.8591 4387.67    1506.39   4387.67    1506.39   0.0000     0.0000    20.986  3.8591 ?       ?      0.000000       3.859096  
1 1 1 7   -25 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -25 20 o 31.996  2.4077 9941.16    1476.82   11258.53   2133.88   8730.10    2045.97   33.987  3.2923 29.849  3.6233 4.137598       4.895667  
1 1 1 7   -25 21 o 11.675  3.2720 1352.24    767.193   1668.48    1120.66   1073.31    1052.49   13.151  4.0312 11.236  3.9327 1.915005       5.631706  
1 1 1 7   -25 22 o 27.704  2.1467 7455.44    1139.58   7730.67    1471.42   7042.91    1801.43   28.162  2.7401 26.770  3.5737 1.391771       4.503228  
1 1 1 7   -25 23 o 45.892  2.4220 20393.19   2138.95   20169.92   3037.46   20612.82   3012.54   45.571  3.4776 46.077  3.4096 -0.5055847     4.870266  
1 1 1 7   -24 0  o 56.565  3.4147 31008.63   3712.87   0.0000     0.0000    31008.63   3712.87   ?       ?      56.565  3.4147 0.000000       3.414722  
1 1 1 7   -24 1  o 36.078  3.3268 12675.53   2291.84   12675.53   2291.84   0.0000     0.0000    36.078  3.3268 ?       ?      0.000000       3.326794  
1 1 1 7   -24 2  o 45.628  2.3601 20157.09   2072.57   18329.48   3013.04   21798.52   2855.44   43.418  3.6265 47.410  3.1364 -3.991936      4.794624  
1 1 1 7   -24 3  o 87.900  2.9955 74693.81   5077.50   68778.50   7290.94   80264.32   7075.26   84.277  4.4959 91.083  4.0323 -6.805710      6.039278  
1 1 1 7   -24 4  o 27.396  2.3669 7301.60    1240.03   5866.92    1775.33   8668.34    1732.78   24.344  3.9085 29.806  3.0534 -5.461929      4.959816  
1 1 1 7   -24 5  o 30.152  2.3559 8832.33    1360.97   8959.06    2023.75   8727.69    1838.90   30.255  3.5299 29.889  3.2374 0.3655357      4.789613  
1 1 1 7   -24 6  o 30.511  2.3357 9041.67    1365.83   7995.27    1990.57   9972.61    1877.53   28.537  3.6989 31.989  3.0771 -3.452471      4.811456  
1 1 1 7   -24 7  o 19.350  2.5652 3678.78    935.007   3800.00    1377.44   3575.20    1273.29   19.504  3.7935 18.926  3.6154 0.5778446      5.240424  
1 1 1 7   -24 8  o 25.371  2.3986 6271.13    1161.28   5956.28    1691.08   6552.11    1597.52   24.565  3.6775 25.843  3.2743 -1.277220      4.923985  
1 1 1 7   -24 9  o 33.609  2.3399 10960.24   1509.24   10759.01   2177.84   11146.17   2093.44   33.202  3.4466 33.820  3.2450 -0.6183815     4.733828  
1 1 1 7   -24 10 o 48.484  2.4110 22754.96   2250.43   23156.85   3223.77   22372.98   3142.94   48.850  3.4392 48.014  3.4117 0.8361397      4.844364  
1 1 1 7   -24 11 o 56.048  2.4871 30393.55   2685.33   33706.27   3838.12   27217.03   3758.39   58.985  3.3835 52.962  3.6978 6.023064       5.012204  
1 1 1 7   -24 12 o 23.185  2.1371 5234.69    946.150   4496.73    1196.62   6465.61    1545.44   21.374  2.9798 25.680  3.1844 -4.305853      4.361166  
1 1 1 7   -24 13 o 89.467  2.9734 77376.55   5130.30   90268.41   7404.14   65471.37   7115.16   96.605  3.9772 82.220  4.4982 14.38527       6.004285  
1 1 1 7   -24 14 o 40.232  2.3807 15684.32   1841.49   18135.90   2659.27   13425.61   2552.53   43.219  3.2090 37.113  3.6068 6.106129       4.827673  
1 1 1 7   -24 15 o 40.437  2.0030 15827.75   1559.35   16786.48   2690.53   15342.83   1913.50   41.557  3.3816 39.783  2.5033 1.774517       4.207372  
1 1 1 7   -24 16 o 62.290  3.1121 37559.00   3731.84   37559.00   3731.84   0.0000     0.0000    62.290  3.1121 ?       ?      0.000000       3.112112  
1 1 1 7   -24 17 o 48.805  3.3939 23111.20   3178.89   0.0000     0.0000    23111.20   3178.89   ?       ?      48.805  3.3939 0.000000       3.393878  
1 1 1 7   -24 18 o 42.661  2.3872 17628.58   1958.87   18154.44   2821.03   17138.94   2722.15   43.226  3.4069 41.994  3.3852 1.232338       4.802757  
1 1 1 7   -24 19 o 28.567  2.4053 7935.71    1314.62   8995.52    1896.36   6955.17    1824.07   30.344  3.2885 26.590  3.6482 3.754250       4.911626  
1 1 1 7   -24 20 o 63.787  2.2303 39336.80   2743.17   41968.55   3911.77   36790.35   3847.86   65.855  3.0844 61.641  3.2438 4.214069       4.476110  
1 1 1 7   -24 21 o 22.453  2.5786 4932.04    1097.82   6282.44    1584.13   3684.19    1522.80   25.290  3.3238 19.159  4.2291 6.131639       5.378950  
1 1 1 7   -24 22 o 45.493  2.4130 20040.77   2112.40   19865.37   3006.26   20211.84   2968.87   45.225  3.4686 45.625  3.3937 -0.4006081     4.852665  
1 1 1 7   -24 23 o 24.279  2.5250 5753.71    1166.68   6174.01    1674.09   5356.84    1626.79   25.035  3.5630 23.260  3.7490 1.775917       5.172057  
1 1 1 7   -24 24 o 23.940  2.2209 5581.61    1015.09   5135.49    1639.12   5859.15    1292.85   22.746  3.8699 24.475  2.7847 -1.729481      4.767704  
1 1 1 7   -23 0  o 70.619  3.7323 48290.16   5072.11   0.0000     0.0000    48290.16   5072.11   ?       ?      70.619  3.7323 0.000000       3.732332  
1 1 1 7   -23 1  o 46.888  3.4423 21343.51   3095.30   21343.51   3095.30   0.0000     0.0000    46.888  3.4423 ?       ?      0.000000       3.442273  
1 1 1 7   -23 2  o 33.168  2.3011 10673.99   1464.80   11124.69   2106.25   10251.82   2038.50   33.785  3.2690 32.416  3.3023 1.368790       4.646690  
1 1 1 7   -23 3  o 118.558 3.5865 135850.09  8202.13   133302.91  11718.54  138296.50  11484.15  117.381 5.1823 119.572 4.9842 -2.190987      7.190118  
1 1 1 7   -23 4  o 117.861 3.5579 134255.70  8089.02   143298.30  11571.39  125613.60  11312.23  121.721 4.9328 113.940 5.1543 7.781113       7.134368  
1 1 1 7   -23 5  o 105.301 3.3211 107176.20  6745.25   109032.60  9647.88   105401.20  9434.16   106.157 4.7178 104.372 4.6925 1.785202       6.654078  
1 1 1 7   -23 6  o 70.822  2.7035 48503.04   3690.79   53886.02   5313.90   43486.03   5130.08   74.611  3.6994 66.990  3.9834 7.621582       5.436272  
1 1 1 7   -23 7  o 77.573  2.8051 58182.29   4195.38   62761.21   6006.45   53820.19   5862.51   80.527  3.8736 74.545  4.0879 5.982063       5.631687  
1 1 1 7   -23 8  o 91.815  3.0580 81490.53   5414.63   81423.84   7724.56   81554.94   7592.04   91.724  4.3733 91.802  4.2942 -0.7771301E-01 6.129145  
1 1 1 7   -23 9  o 29.792  2.3542 8623.95    1343.46   6211.79    1921.80   10929.39   1878.81   25.035  4.1179 33.515  2.9323 -8.479733      5.055227  
1 1 1 7   -23 10 o 31.249  1.9356 9465.02    1162.37   10210.37   2020.14   9096.11    1421.21   32.352  3.2785 30.596  2.4251 1.755842       4.077965  
1 1 1 7   -23 11 o 39.611  2.3564 15204.21   1794.42   10953.85   2554.84   19342.30   2520.88   33.438  4.0380 44.660  2.9392 -11.22158      4.994432  
1 1 1 7   -23 12 o 25.052  2.2543 6109.44    1079.00   5228.84    1428.04   7281.07    1647.19   23.036  3.3045 27.274  3.1872 -4.238207      4.591077  
1 1 1 7   -23 13 o 82.832  2.8928 66332.27   4620.45   68655.22   6573.95   64064.53   6495.37   84.224  4.0536 81.348  4.1483 2.876083       5.799959  
1 1 1 7   -23 14 o 21.573  3.9463 4635.45    1583.53   4635.45    1583.53   0.0000     0.0000    21.573  3.9463 ?       ?      0.000000       3.946298  
1 1 1 7   -23 15 o 46.220  3.3769 20737.81   2993.40   0.0000     0.0000    20737.81   2993.40   ?       ?      46.220  3.3769 0.000000       3.376891  
1 1 1 7   -23 16 o 68.429  2.6572 45283.31   3504.83   55846.04   5024.21   35270.70   4891.62   75.972  3.4333 60.290  4.2281 15.68244       5.446471  
1 1 1 7   -23 17 o 50.500  2.4326 24682.75   2365.42   26129.54   3381.77   23296.88   3309.81   51.909  3.3920 48.993  3.5217 2.916237       4.889591  
1 1 1 7   -23 18 o 41.712  2.3730 16854.89   1903.65   16866.51   2729.89   16843.89   2655.98   41.653  3.4238 41.633  3.3312 0.2060699E-01  4.776942  
1 1 1 7   -23 19 o 10.213  3.2181 991.652    708.759   761.856    1068.63   1172.12    947.026   10.417  3.9153 11.306  3.7340 -0.8898869     5.410375  
1 1 1 7   -23 20 f 88.975  2.9613 76527.57   5081.29   84053.95   7319.46   69526.04   7059.65   93.210  4.0760 84.744  4.3280 8.466545       5.945199  
1 1 1 7   -23 21 o 37.557  2.3725 13674.27   1711.99   15329.97   2453.33   12102.75   2390.15   39.714  3.2265 35.223  3.5626 4.490402       4.806535  
1 1 1 7   -23 22 o 17.083  2.8048 2891.87    893.220   3125.84    1254.27   2651.12    1272.33   17.654  3.7920 16.253  4.0645 1.401783       5.558769  
1 1 1 7   -23 23 o 63.219  2.5979 38656.98   3165.00   37699.95   4492.89   39599.75   4459.27   62.372  3.7473 63.937  3.6263 -1.564724      5.214639  
1 1 1 7   -23 24 o 52.051  2.4715 26219.85   2477.25   27125.09   3519.07   25330.58   3487.88   52.888  3.4645 51.094  3.5570 1.793503       4.965344  
1 1 1 7   -23 25 o 14.004  3.1878 1969.68    842.709   3333.80    1218.40   718.622    1166.81   18.265  3.5822 10.604  4.0664 7.661486       5.419151  
1 1 1 7   -22 0  o 73.375  2.7365 52059.85   3870.90   51372.06   5574.10   52700.47   5379.62   72.831  3.9781 73.779  3.7883 -0.9484100     5.493337  
1 1 1 7   -22 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -22 2  o 67.285  2.6470 43782.65   3432.76   39522.37   4928.96   47795.39   4783.62   63.850  4.0176 70.266  3.5366 -6.415356      5.352438  
1 1 1 7   -22 3  o 51.732  2.4510 25899.85   2441.71   24979.76   3541.99   26733.03   3370.58   50.732  3.6394 52.511  3.3411 -1.778873      4.940462  
1 1 1 7   -22 4  o 93.963  3.1087 85346.80   5633.33   85327.72   8078.98   85364.85   7859.03   93.898  4.4681 93.924  4.3445 -0.2627563E-01 6.232058  
1 1 1 7   -22 5  o 24.306  2.3950 5759.97    1109.63   5250.74    1618.07   6212.06    1524.61   23.020  3.7701 25.160  3.2108 -2.140533      4.952041  
1 1 1 7   -22 6  o 85.232  2.9387 70229.91   4829.86   73016.54   6905.94   67561.89   6757.37   86.860  4.1287 83.542  4.2019 3.318649       5.890858  
1 1 1 7   -22 7  o 93.680  3.0920 84833.65   5586.21   85121.39   7966.50   84555.31   7835.31   93.786  4.4108 93.476  4.3523 0.3103256      6.196586  
1 1 1 7   -22 8  o 38.480  2.3553 14351.39   1741.90   13252.13   2499.01   15390.19   2429.31   36.875  3.5531 39.795  3.1876 -2.920090      4.773384  
1 1 1 7   -22 9  o 30.271  2.3589 8902.07    1368.15   7499.69    1951.68   10257.14   1918.47   27.616  3.7568 32.444  3.0995 -4.828905      4.870390  
1 1 1 7   -22 10 o 55.477  2.4894 29778.47   2660.31   28223.02   3788.47   31291.58   3736.55   53.939  3.6585 56.824  3.4208 -2.884262      5.008668  
1 1 1 7   -22 11 o 27.718  2.4157 7475.11    1280.23   9524.58    1842.44   5561.73    1780.21   31.254  3.0930 23.669  4.0394 7.584974       5.087615  
1 1 1 7   -22 12 o 106.765 4.7463 110285.00  9761.84   110285.00  9761.84   0.0000     0.0000    106.765 4.7463 ?       ?      0.000000       4.746346  
1 1 1 7   -22 13 o 102.492 4.5922 101636.30  9066.50   0.0000     0.0000    101636.30  9066.50   ?       ?      102.492 4.5922 0.000000       4.592245  
1 1 1 7   -22 14 o 82.856  2.8855 66371.09   4610.21   88582.41   6578.66   44936.91   6462.55   95.713  3.5653 68.038  4.9523 27.67496       6.102142  
1 1 1 7   -22 15 o 30.963  2.2445 9305.76    1332.99   10028.67   1905.44   8612.87    1865.47   32.076  3.1152 29.682  3.3107 2.394470       4.545857  
1 1 1 7   -22 16 f 27.783  1.7495 7483.17    933.947   7959.64    1718.34   7283.40    1112.64   28.535  3.1717 27.382  2.1206 1.152979       3.815281  
1 1 1 7   -22 17 o 28.783  1.7522 8029.49    969.399   7692.22    1160.43   8808.50    1763.59   28.142  2.1515 30.045  3.0831 -1.902952      3.759578  
1 1 1 7   -22 18 o 22.839  2.5144 5097.98    1090.70   5907.73    1587.64   4374.20    1500.99   24.494  3.4519 20.954  3.8511 3.540447       5.171716  
1 1 1 7   -22 19 f 14.850  3.0221 2207.06    837.164   2372.01    1238.72   2068.38    1135.82   15.405  4.0941 14.415  3.9593 0.9898634      5.695459  
1 1 1 7   -22 20 o 8.3980  3.2690 411.330    762.398   573.555    1171.95   292.306    1003.85   10.274  4.0373 9.0265  3.6715 1.247633       5.457067  
1 1 1 7   -22 21 o 35.313  1.9381 12077.64   1316.64   11163.94   2279.54   12535.06   1612.88   33.817  3.5430 35.954  2.3355 -2.136875      4.243482  
1 1 1 7   -22 22 f 39.120  2.3718 14831.36   1783.40   13156.38   2549.23   16436.89   2495.82   36.732  3.6415 41.137  3.1660 -4.404510      4.825364  
1 1 1 7   -22 23 o 29.868  2.4108 8670.47    1378.80   8585.85    1973.71   8751.14    1926.97   29.610  3.5203 29.912  3.3958 -0.3019886     4.891218  
1 1 1 7   -22 24 o 49.791  2.4500 23996.63   2348.56   25470.94   3340.36   22555.39   3302.70   51.247  3.3943 48.199  3.5736 3.048790       4.928650  
1 1 1 7   -22 25 o 20.638  2.6644 4181.09    1037.17   4101.77    1489.22   4255.81    1445.32   20.263  3.9476 20.674  3.7585 -0.4104748     5.450650  
1 1 1 7   -22 26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -21 0  o 113.038 3.4562 123496.70  7536.04   131005.50  10768.62  116289.90  10549.87  116.379 4.8016 109.628 4.9962 6.751465       6.929479  
1 1 1 7   -21 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -21 2  o 46.510  2.3715 20941.74   2123.05   21518.03   3056.21   20404.29   2951.43   47.085  3.3836 45.846  3.3568 1.239204       4.766191  
1 1 1 7   -21 3  o 139.294 3.9958 187508.59  10737.74  207166.00  15305.95  168458.09  15067.78  146.373 5.4240 131.950 5.9282 14.42351       8.035130  
1 1 1 7   -21 4  o 81.125  2.8759 63629.67   4498.61   66079.16   6459.17   61322.22   6269.09   82.624  4.0604 79.586  4.0926 3.038651       5.765104  
1 1 1 7   -21 5  o 43.521  2.3717 18343.75   1985.88   18637.66   2866.61   18072.53   2753.71   43.801  3.4159 43.134  3.3316 0.6666718      4.771541  
1 1 1 7   -21 6  o 100.825 3.2111 98259.68   6244.45   114612.00  8904.04   82433.25   8759.69   108.864 4.2433 92.264  4.9341 16.60054       6.507785  
1 1 1 7   -21 7  o 33.799  2.3477 11083.84   1522.85   11159.81   2208.18   11014.95   2102.95   33.823  3.4279 33.615  3.2811 0.2078590      4.745138  
1 1 1 7   -21 8  o 36.735  1.9506 13067.05   1378.85   16095.78   2432.72   11633.52   1673.65   40.709  3.1181 34.618  2.5207 6.090118       4.009551  
1 1 1 7   -21 9  o 68.163  2.6555 44931.61   3488.98   44551.19   4972.40   45300.54   4896.78   67.818  3.8119 68.393  3.7214 -0.5747452     5.327269  
1 1 1 7   -21 10 o 64.722  3.7203 40582.57   4630.53   40582.57   4630.53   0.0000     0.0000    64.722  3.7203 ?       ?      0.000000       3.720325  
1 1 1 7   -21 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -21 12 o 43.296  2.3810 18155.17   1983.14   24266.27   2894.65   12749.57   2722.44   50.040  3.0093 36.120  3.9682 13.92044       4.980152  
1 1 1 7   -21 13 f 38.287  2.2727 14204.48   1672.86   14324.73   2386.67   14088.35   2345.43   38.379  3.2507 38.061  3.2211 0.3177414      4.576286  
1 1 1 7   -21 14 o 48.614  2.0665 22861.88   1935.71   28773.24   3262.97   19651.75   2404.53   54.499  3.1132 45.027  2.7787 9.471577       4.172925  
1 1 1 7   -21 15 o 40.820  1.8838 16123.94   1481.07   18900.10   2625.89   14828.74   1793.59   44.133  3.1007 39.115  2.3857 5.017719       3.912260  
1 1 1 7   -21 16 o 40.233  1.8628 15663.39   1443.45   15023.67   1763.20   16963.36   2513.46   39.376  2.3291 41.796  3.1368 -2.420341      3.906928  
1 1 1 7   -21 17 o 22.777  2.2770 5059.67    988.208   6044.79    1409.54   4107.39    1385.84   24.840  2.9989 20.313  3.6676 4.526686       4.737606  
1 1 1 7   -21 18 o 71.174  2.4893 48974.44   3416.29   58144.54   4610.19   37806.07   5087.75   77.537  3.0849 62.428  4.2453 15.10944       5.247801  
1 1 1 7   -21 19 o 41.286  2.3688 16513.02   1880.71   16706.04   2693.40   16329.35   2627.29   41.456  3.3939 40.986  3.3484 0.4694710      4.767631  
1 1 1 7   -21 20 o 15.148  2.9934 2293.63    844.594   1763.57    1246.64   2743.35    1148.29   13.601  4.2655 16.530  3.6905 -2.928793      5.640424  
1 1 1 7   -21 21 o 55.071  2.2124 29331.91   2348.14   30657.28   3773.35   28494.28   2999.74   56.238  3.4915 54.246  2.8737 1.991867       4.522011  
1 1 1 7   -21 22 o 45.790  2.0336 20285.71   1793.84   19547.36   3005.30   20694.38   2235.82   44.857  3.4968 46.226  2.5140 -1.369030      4.306703  
1 1 1 7   -21 23 o 45.149  2.0552 19724.12   1787.27   19816.11   2973.56   19672.08   2236.31   45.171  3.4344 45.062  2.5805 0.1083832      4.295870  
1 1 1 7   -21 24 o 27.262  2.1289 7220.40    1111.97   9260.70    1872.04   6108.10    1382.23   30.804  3.1932 24.981  2.9201 5.822714       4.327080  
1 1 1 7   -21 25 o 49.689  2.1201 23884.01   2029.78   22859.88   3306.35   24503.42   2571.36   48.526  3.5527 50.305  2.6562 -1.778542      4.435934  
1 1 1 7   -21 26 o 23.352  2.2474 5314.21    1000.99   5686.43    1620.15   5084.40    1273.03   24.001  3.6069 22.754  2.9676 1.246246       4.670812  
1 1 1 7   -20 0  o 104.040 3.2864 104624.30  6594.87   108761.20  9422.58   100651.90  9233.42   106.030 4.6127 101.988 4.7006 4.041183       6.585768  
1 1 1 7   -20 1  o 226.426 8.4635 495745.50  36943.74  0.0000     0.0000    495745.50  36943.74  ?       ?      226.426 8.4635 0.000000       8.463497  
1 1 1 7   -20 2  o 194.617 7.4693 366269.50  28021.18  366269.50  28021.18  0.0000     0.0000    194.617 7.4693 ?       ?      0.000000       7.469349  
1 1 1 7   -20 3  o 161.340 4.4814 251547.59  13949.83  272752.81  19841.14  230819.00  19616.85  167.956 6.1273 154.469 6.5911 13.48730       8.999250  
1 1 1 7   -20 4  f 145.235 4.1399 203842.00  11599.78  212726.20  16500.53  195161.41  16310.27  148.314 5.7719 142.042 5.9591 6.272446       8.296112  
1 1 1 7   -20 5  o 32.674  2.3494 10362.12   1472.57   10529.30   2133.82   10210.11   2034.77   32.845  3.4138 32.349  3.3034 0.4956703      4.750382  
1 1 1 7   -20 6  o 157.519 4.4050 239775.20  13387.09  247697.30  18993.24  231954.20  18871.77  160.044 6.1566 154.860 6.3235 5.184021       8.825550  
1 1 1 7   -20 7  o 54.387  2.4798 28621.44   2597.77   29550.52   3718.97   27736.15   3630.24   55.209  3.5062 53.478  3.5349 1.730667       4.978803  
1 1 1 7   -20 8  o 71.117  3.8625 48981.38   5284.97   48981.38   5284.97   0.0000     0.0000    71.117  3.8625 ?       ?      0.000000       3.862512  
1 1 1 7   -20 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -20 10 o 86.892  2.9533 72990.09   4948.60   90796.11   7051.90   55714.60   6946.06   96.896  3.7758 75.810  4.7686 21.08553       6.082393  
1 1 1 7   -20 11 o 88.008  2.9097 74871.84   4938.61   73533.40   6869.77   76303.37   7104.65   87.169  4.0922 88.797  4.1545 -1.627304      5.831515  
1 1 1 7   -20 12 o 41.668  1.8377 16797.30   1475.12   16349.89   2616.57   17005.74   1785.99   41.014  3.3322 41.908  2.2146 -0.8938599     4.000999  
1 1 1 7   -20 13 o 66.575  2.6055 42862.98   3343.40   49177.62   4751.22   36668.79   4705.68   71.281  3.4618 61.495  3.9838 9.785870       5.277763  
1 1 1 7   -20 14 o 62.649  2.3207 37951.14   2802.96   36993.32   3664.97   39300.84   4350.61   61.819  3.0795 63.698  3.5507 -1.879002      4.700119  
1 1 1 7   -20 15 o 64.754  2.5792 40553.46   3218.99   43340.86   4570.24   37809.30   4534.64   66.902  3.5500 62.461  3.7769 4.441170       5.183416  
1 1 1 7   -20 16 o 9.1352  2.7316 813.434    519.069   784.845    754.078   839.179    715.583   9.5650  3.3301 9.6572  3.2472 -0.9221363E-01 4.651172  
1 1 1 7   -20 17 o 41.687  1.8703 16814.48   1501.90   16690.99   1841.77   17059.60   2594.86   41.512  2.3064 41.908  3.2311 -0.3962288     3.969849  
1 1 1 7   -20 18 o 64.547  2.5768 40294.10   3205.62   38019.14   4546.62   42542.86   4520.36   62.634  3.7763 66.282  3.5443 -3.647209      5.179060  
1 1 1 7   -20 19 o 42.032  2.3746 17113.54   1919.67   18202.73   2745.80   16072.15   2684.86   43.292  3.3093 40.651  3.4525 2.640064       4.782442  
1 1 1 7   -20 20 f 59.176  2.5322 33875.45   2887.11   33433.07   4110.89   34306.01   4055.66   58.729  3.6425 59.500  3.5456 -0.7705383     5.083187  
1 1 1 7   -20 21 o 26.121  2.1428 6632.73    1071.46   8210.39    1408.78   4467.90    1650.24   29.049  2.5366 21.140  4.1903 7.909132       4.898261  
1 1 1 7   -20 22 o 71.038  2.5541 48790.69   3498.21   46791.31   4710.54   51249.29   5223.57   69.523  3.5199 72.757  3.7301 -3.234154      5.128644  
1 1 1 7   -20 23 o 47.429  2.0870 21763.50   1906.95   22689.37   2433.39   20289.97   3069.84   48.404  2.6129 45.705  3.5046 2.698368       4.371447  
1 1 1 7   -20 24 o 32.107  2.0432 9994.56    1260.31   10336.24   1599.77   9435.58    2046.19   32.617  2.5602 31.067  3.4697 1.550716       4.312028  
1 1 1 7   -20 25 o 18.417  2.6071 3340.51    901.401   3520.97    1223.01   3125.91    1333.72   18.794  3.4984 17.642  4.0063 1.151594       5.318748  
1 1 1 7   -20 26 o 68.008  2.6698 44729.04   3499.69   48720.07   4958.78   40768.35   4939.88   70.939  3.6317 64.856  3.9629 6.082764       5.375278  
1 1 1 7   -20 27 o 34.313  3.4011 11480.77   2224.18   0.0000     0.0000    11480.77   2224.18   ?       ?      34.313  3.4011 0.000000       3.401133  
1 1 1 7   -19 0  o 138.871 3.9863 186372.20  10679.82  205385.00  15198.63  167827.91  15010.22  145.742 5.4093 131.703 5.9166 14.03966       8.016682  
1 1 1 7   -19 1  o 83.784  4.0881 67944.22   6594.80   0.0000     0.0000    67944.22   6594.80   ?       ?      83.784  4.0881 0.000000       4.088130  
1 1 1 7   -19 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -19 3  o 37.958  2.3382 13965.31   1705.71   16658.51   2470.64   11512.50   2357.79   41.419  3.1115 34.340  3.6092 7.078728       4.765256  
1 1 1 7   -19 4  o 153.669 4.3041 228197.30  12760.44  259654.70  18129.50  197313.00  17963.61  163.882 5.7371 142.799 6.5312 21.08369       8.693147  
1 1 1 7   -19 5  f 231.066 6.0875 515907.19  27141.04  536035.62  38448.53  495915.00  38318.25  235.460 8.4692 226.453 8.7785 9.006714       12.19794  
1 1 1 7   -19 6  o 143.146 4.0930 198020.80  11303.25  203336.20  16036.51  192772.91  15934.41  145.000 5.7381 141.172 5.8573 3.827530       8.199677  
1 1 1 7   -19 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -19 8  o 106.553 4.8289 109855.40  9910.87   0.0000     0.0000    109855.40  9910.87   ?       ?      106.553 4.8289 0.000000       4.828883  
1 1 1 7   -19 9  o 61.078  2.5270 36083.27   2974.28   34841.45   4224.65   37303.71   4188.13   59.957  3.6661 62.056  3.5090 -2.099159      5.074767  
1 1 1 7   -19 10 o 139.271 4.0011 187447.50  10750.33  186518.70  15228.28  188370.30  15178.37  138.866 5.6904 139.557 5.6434 -0.6906433     8.014294  
1 1 1 7   -19 11 o 132.035 3.8395 168478.20  9779.90   190533.50  13855.52  146579.09  13806.35  140.377 5.1195 123.069 5.8255 17.30799       7.755342  
1 1 1 7   -19 12 o 96.759  3.1302 90497.57   5841.55   90130.19   8282.53   90861.20   8240.02   96.510  4.4559 96.903  4.4147 -0.3932953     6.272523  
1 1 1 7   -19 13 o 66.114  2.5990 42273.05   3311.93   50129.72   4705.98   34562.93   4661.89   71.972  3.3953 59.690  4.0685 12.28262       5.299168  
1 1 1 7   -19 14 o 112.690 3.4398 122736.10  7477.21   134386.50  10594.69  111174.60  10554.15  117.880 4.6631 107.179 5.1137 10.70065       6.920636  
1 1 1 7   -19 15 o 42.866  2.3110 17794.62   1906.07   15564.07   2707.88   19985.14   2683.46   39.991  3.5428 45.390  3.0796 -5.398438      4.694161  
1 1 1 7   -19 16 o 50.681  2.3907 24857.71   2333.37   25085.06   3312.51   24633.80   3287.40   50.856  3.3921 50.394  3.3977 0.4619331      4.801158  
1 1 1 7   -19 17 o 100.930 3.2094 98464.48   6247.66   97219.25   8850.37   99701.38   8820.75   100.236 4.5842 101.513 4.5107 -1.277443      6.431218  
1 1 1 7   -19 18 o 45.522  2.3328 20062.06   2043.97   21806.58   2904.50   18350.50   2876.93   47.415  3.1905 43.456  3.4565 3.958202       4.703920  
1 1 1 7   -19 19 f 33.934  1.7440 11148.32   1139.07   11483.22   1372.30   10406.50   2042.42   34.423  2.0739 32.664  3.2822 1.758587       3.882526  
1 1 1 7   -19 20 o 47.464  2.0691 21795.05   1892.05   23212.46   2412.82   19531.71   3048.97   48.963  2.5606 44.835  3.5503 4.128399       4.377377  
1 1 1 7   -19 21 o 44.207  2.3874 18925.74   2030.67   17812.80   2900.50   19995.68   2843.93   42.804  3.5404 45.389  3.2663 -2.584454      4.816991  
1 1 1 7   -19 22 f 100.447 3.2113 97525.67   6221.40   94652.89   8818.95   100371.80  8777.97   98.899  4.6302 101.856 4.4734 -2.957298      6.438194  
1 1 1 7   -19 23 f 15.420  2.9850 2374.74    856.805   1594.06    1262.05   3042.19    1166.94   13.142  4.3091 17.430  3.5864 -4.288507      5.606263  
1 1 1 7   -19 24 o 18.648  2.6182 3423.81    916.991   4622.57    1277.19   2148.43    1317.38   21.654  3.1461 14.795  4.3335 6.858984       5.355112  
1 1 1 7   -19 25 o 39.009  2.0476 14734.37   1537.13   14302.77   1939.59   15463.16   2520.41   38.397  2.6316 39.881  3.3020 -1.484375      4.222427  
1 1 1 7   -19 26 o 94.915  3.1063 87082.57   5686.11   92754.30   8081.50   81522.10   8001.83   97.916  4.2841 91.772  4.5289 6.143715       6.234166  
1 1 1 7   -19 27 o 42.006  2.0650 17079.10   1670.06   19305.73   2792.07   15838.66   2083.97   44.595  3.2646 40.411  2.6855 4.183357       4.227275  
1 1 1 7   -18 0  o 91.046  3.0419 80132.51   5341.11   77804.94   7632.92   82365.63   7476.45   89.655  4.4221 92.262  4.2071 -2.606506      6.103682  
1 1 1 7   -18 1  o 181.448 4.9299 318143.81  17259.13  338730.19  24499.32  297861.09  24317.87  187.172 6.7890 175.486 7.1907 11.68619       9.889223  
1 1 1 7   -18 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -18 3  o 194.939 7.4812 367483.09  28111.96  367483.09  28111.96  0.0000     0.0000    194.939 7.4812 ?       ?      0.000000       7.481160  
1 1 1 7   -18 4  o 78.005  2.8077 58830.67   4222.75   65547.63   6041.66   52415.31   5904.46   82.303  3.8115 73.558  4.1735 8.744339       5.652064  
1 1 1 7   -18 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -18 6  o 44.460  2.4374 19144.53   2084.79   0.0000     0.0000    19144.53   2084.79   ?       ?      44.460  2.4374 0.000000       2.437398  
1 1 1 7   -18 7  o 87.160  4.2115 73527.29   7067.94   73527.29   7067.94   0.0000     0.0000    87.160  4.2115 ?       ?      0.000000       4.211454  
1 1 1 7   -18 8  o 218.226 6.0889 460202.41  25635.97  518537.31  33592.18  378845.59  39670.80  231.612 7.5201 197.801 10.422 33.81078       12.85176  
1 1 1 7   -18 9  o 129.996 3.9462 163327.00  9895.53   168425.20  13474.42  157358.30  14579.61  131.964 5.2980 127.519 5.9366 4.444557       7.956841  
1 1 1 7   -18 10 o 62.480  2.3251 37747.37   2800.66   41524.42   4401.60   35177.98   3630.35   65.484  3.4932 60.277  3.1294 5.207024       4.689913  
1 1 1 7   -18 11 o 100.869 3.2226 98346.22   6269.51   104309.50  8839.62   92310.02   8893.48   103.841 4.4180 97.660  4.7295 6.181305       6.472060  
1 1 1 7   -18 12 o 69.479  2.5036 46673.42   3353.82   54791.03   5112.79   40542.32   4443.38   75.245  3.5283 64.699  3.5701 10.54655       5.019369  
1 1 1 7   -18 13 o 112.759 3.5117 122892.20  7637.73   116956.30  11067.32  128289.90  10553.72  109.931 5.2280 115.167 4.7554 -5.235283      7.067239  
1 1 1 7   -18 14 o 62.501  2.2901 37771.41   2759.50   39087.36   3598.99   35894.10   4298.60   63.556  2.9402 60.859  3.6745 2.697113       4.706057  
1 1 1 7   -18 15 o 93.337  3.0648 84211.94   5516.95   83347.35   7816.24   85070.32   7788.12   92.803  4.3735 93.763  4.3126 -0.9592438     6.142125  
1 1 1 7   -18 16 o 56.745  2.1715 31137.94   2375.31   31235.59   3043.97   30985.90   3798.28   56.807  2.7831 56.540  3.4957 0.2676048      4.468278  
1 1 1 7   -18 17 o 138.912 3.9917 186483.09  10697.41  181860.41  15139.14  191092.59  15117.71  137.117 5.7298 140.566 5.5801 -3.449265      7.997987  
1 1 1 7   -18 18 o 79.172  2.8102 60603.11   4289.89   59771.00   6078.00   61429.13   6055.71   78.574  4.0188 79.663  3.9485 -1.088753      5.633990  
1 1 1 7   -18 19 o 44.391  1.8843 19061.88   1611.74   19997.12   1987.76   17266.91   2753.79   45.451  2.2718 42.149  3.4122 3.301689       4.099314  
1 1 1 7   -18 20 o 67.463  2.6378 44014.65   3430.09   52906.46   4891.95   35415.35   4810.81   73.941  3.4352 60.419  4.1482 13.52200       5.385920  
1 1 1 7   -18 21 o 82.686  2.8083 66094.30   4477.92   68884.38   6538.17   63629.25   6145.52   84.366  4.0245 81.081  3.9365 3.285233       5.629640  
1 1 1 7   -18 22 o 46.906  2.0609 21285.99   1862.35   21842.41   3107.68   20974.17   2326.36   47.438  3.4150 46.534  2.5990 0.9046249      4.291548  
1 1 1 7   -18 23 o 46.431  2.4025 20872.86   2146.97   19383.82   3061.53   22313.77   3011.64   44.661  3.5795 47.960  3.2712 -3.298855      4.849088  
1 1 1 7   -18 24 o 76.930  2.6819 57216.56   3978.36   55329.94   5418.48   59423.09   5859.90   75.606  3.7225 78.351  3.8848 -2.745308      5.380399  
1 1 1 7   -18 25 o 24.227  2.2437 5716.35    1037.84   5301.32    1348.83   6318.63    1624.87   23.228  3.0830 25.354  3.4045 -2.125875      4.592950  
1 1 1 7   -18 26 o 17.412  2.8550 3004.12    926.759   2154.76    1329.52   3806.89    1292.54   14.824  4.3565 19.553  3.5538 -4.728569      5.622167  
1 1 1 7   -18 27 o 30.217  2.4153 8872.80    1397.72   10505.31   1988.21   7277.60    1965.35   32.831  3.1754 27.183  3.8515 5.647545       4.991690  
1 1 1 7   -18 28 o 25.763  2.7284 6481.10    1336.90   0.0000     0.0000    6481.10    1336.90   ?       ?      25.763  2.7284 0.000000       2.728406  
1 1 1 7   -17 0  o 104.423 3.2722 105393.60  6590.57   125687.90  9393.52   85718.63   9249.09   114.010 4.2739 94.080  5.1098 19.92958       6.661569  
1 1 1 7   -17 1  o 91.977  3.0384 81776.52   5389.60   95523.29   7695.58   68542.84   7550.59   99.380  4.0180 84.123  4.6660 15.25736       6.157550  
1 1 1 7   -17 2  o 79.367  3.9705 60976.93   6066.42   0.0000     0.0000    60976.93   6066.42   ?       ?      79.367  3.9705 0.000000       3.970488  
1 1 1 7   -17 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -17 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -17 5  o 108.963 3.3660 114755.10  7074.58   129760.20  10072.15  100143.70  9939.13   115.836 4.5111 101.712 5.0760 14.12364       6.790853  
1 1 1 7   -17 6  o 182.920 4.9731 323328.19  17551.53  325600.69  24870.07  321073.41  24773.43  183.495 7.0312 182.212 7.0534 1.282898       9.959328  
1 1 1 7   -17 7  o 178.454 5.0764 307753.31  17476.98  351434.31  23169.85  250094.41  26620.17  190.671 6.3009 160.705 8.6087 29.96603       10.66827  
1 1 1 7   -17 8  o 188.593 5.3926 343720.00  19620.52  371501.91  25899.33  306300.00  30057.99  196.027 6.8519 177.888 8.7766 18.13922       11.13453  
1 1 1 7   -17 9  o 95.987  3.1162 89059.86   5768.95   87089.38   8174.09   91015.38   8143.06   94.864  4.4744 96.988  4.3586 -2.124588      6.246430  
1 1 1 7   -17 10 o 96.998  3.1360 90945.50   5866.85   85161.11   8309.94   96693.93   8284.07   93.799  4.6015 99.977  4.3006 -6.177460      6.298333  
1 1 1 7   -17 11 o 24.244  2.2808 5725.83    1055.33   7967.77    1517.64   3626.73    1468.49   28.590  2.7839 19.014  4.1186 9.576588       4.971164  
1 1 1 7   -17 12 f 170.445 4.6854 280736.19  15407.95  296039.59  21804.14  265472.00  21776.16  174.976 6.4636 165.669 6.8209 9.307007       9.396965  
1 1 1 7   -17 13 o 145.110 4.1236 203491.00  11544.24  209320.59  16342.00  197684.20  16310.09  147.120 5.7629 142.960 5.9204 4.160706       8.262136  
1 1 1 7   -17 14 o 89.554  2.9440 77524.95   5084.75   72824.34   7317.12   81914.73   7071.04   86.733  4.3826 92.018  3.9885 -5.285103      5.925867  
1 1 1 7   -17 15 o 122.353 3.6399 144682.00  8591.06   141742.00  12161.41  147610.50  12137.81  121.045 5.2147 123.535 5.0987 -2.489777      7.293092  
1 1 1 7   -17 16 o 65.096  2.5840 40981.42   3242.03   39809.54   4594.80   42143.29   4575.11   64.100  3.7278 65.965  3.6050 -1.865112      5.185828  
1 1 1 7   -17 17 o 65.822  2.5946 41899.67   3291.72   43117.80   4664.03   40690.73   4646.42   66.725  3.6332 64.808  3.7282 1.916267       5.205690  
1 1 1 7   -17 18 o 59.890  2.2695 34684.75   2620.19   32599.99   3390.95   37773.97   4127.78   58.025  3.0366 62.451  3.4358 -4.426144      4.585359  
1 1 1 7   -17 19 o 99.472  3.1896 95641.39   6119.39   98712.70   8635.26   92543.10   8673.11   101.011 4.4375 97.789  4.6055 3.221603       6.395467  
1 1 1 7   -17 20 o 70.371  2.4817 47877.44   3367.38   47298.01   5112.06   48321.57   4475.54   69.884  3.8021 70.664  3.2886 -0.7801056     5.027009  
1 1 1 7   -17 21 o 76.493  2.7847 56574.24   4106.84   61863.58   5825.66   51348.78   5790.38   79.952  3.7837 72.806  4.1352 7.146698       5.605061  
1 1 1 7   -17 22 o 54.910  2.4839 29173.35   2627.21   32343.63   3739.61   26083.72   3691.73   57.778  3.3661 51.841  3.7120 5.936375       5.010928  
1 1 1 7   -17 23 o 46.169  2.4002 20638.39   2132.69   20376.67   3039.39   20892.24   2993.30   45.807  3.4614 46.393  3.3638 -0.5863342     4.826622  
1 1 1 7   -17 24 o 38.725  1.7496 14510.22   1305.08   12101.00   1886.28   16722.54   1807.56   35.290  2.7904 41.554  2.2610 -6.263199      3.591416  
1 1 1 7   -17 25 o 26.419  2.6464 6806.97    1332.05   0.0000     0.0000    6806.97    1332.05   ?       ?      26.419  2.6464 0.000000       2.646435  
1 1 1 7   -17 26 o 69.945  2.6923 47310.54   3629.98   47855.63   5136.87   46766.84   5130.29   70.297  3.7980 69.488  3.8379 0.8088379      5.399446  
1 1 1 7   -17 27 o 60.050  2.5606 34883.01   2962.74   36086.61   4188.68   33677.95   4191.23   61.028  3.5696 58.941  3.7008 2.087204       5.141734  
1 1 1 7   -17 28 o 40.577  1.9967 15937.24   1559.88   17541.78   1955.44   13129.45   2586.72   42.555  2.3890 36.688  3.7014 5.867279       4.405402  
1 1 1 7   -16 0  f 184.062 4.9964 327375.81  17744.04  350658.09  25153.90  304314.31  25034.26  190.441 6.8505 177.375 7.3240 13.06677       10.02849  
1 1 1 7   -16 1  o 148.780 6.0038 214088.30  17214.93  214088.30  17214.93  0.0000     0.0000    148.780 6.0038 ?       ?      0.000000       6.003784  
1 1 1 7   -16 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -16 3  o 123.503 5.1790 147543.41  12324.97  0.0000     0.0000    147543.41  12324.97  ?       ?      123.503 5.1790 0.000000       5.178959  
1 1 1 7   -16 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -16 5  o 186.479 5.0535 336031.59  18182.50  336467.00  25767.53  335599.59  25660.68  186.531 7.1664 186.291 7.1458 0.2401581      10.12028  
1 1 1 7   -16 6  o 105.341 3.2944 107256.30  6693.81   109761.20  9509.94   104796.60  9423.60   106.516 4.6342 104.071 4.7009 2.444427       6.601064  
1 1 1 7   -16 7  o 124.899 3.6945 150763.20  8901.45   148066.00  12623.58  153430.80  12553.82  123.717 5.2958 125.948 5.1723 -2.230515      7.402529  
1 1 1 7   -16 8  o 167.219 4.6154 270208.69  14890.46  266490.50  21083.54  273909.09  21033.12  165.997 6.5899 168.299 6.4834 -2.302383      9.244556  
1 1 1 7   -16 9  f 94.485  3.0836 86295.24   5619.04   93432.77   7964.33   79221.16   7928.85   98.277  4.2060 90.463  4.5531 7.814034       6.198505  
1 1 1 7   -16 10 o 140.777 4.0296 191523.00  10944.10  201610.30  15489.39  181467.30  15465.23  144.389 5.5652 136.963 5.8604 7.426346       8.081871  
1 1 1 7   -16 11 o 94.997  4.3926 87326.97   8036.87   87326.97   8036.87   0.0000     0.0000    94.997  4.3926 ?       ?      0.000000       4.392622  
1 1 1 7   -16 12 o 211.616 5.6310 432717.41  22991.92  447198.09  32524.18  418252.19  32506.80  215.061 7.8441 207.964 8.1094 7.096359       11.28239  
1 1 1 7   -16 13 o 61.903  2.5374 37064.55   3026.98   42022.28   4292.90   32162.31   4268.80   65.882  3.3854 57.584  3.8609 8.298359       5.134971  
1 1 1 7   -16 14 o 46.076  3.3424 20608.00   2953.98   20608.00   2953.98   0.0000     0.0000    46.076  3.3424 ?       ?      0.000000       3.342432  
1 1 1 7   -16 15 o 115.033 3.5678 127898.30  7916.35   120964.20  11494.05  134155.80  10918.90  111.798 5.3391 117.772 4.8108 -5.974251      7.186795  
1 1 1 7   -16 16 o 162.430 4.5070 254957.00  14124.11  247392.00  19981.75  262510.91  19967.26  159.932 6.4829 164.762 6.2868 -4.829926      9.030584  
1 1 1 7   -16 17 o 101.838 3.2264 100244.10  6337.42   99846.62   8968.40   100640.40  8956.54   101.584 4.5833 101.989 4.5589 -0.4049301     6.464522  
1 1 1 7   -16 18 o 9.3233  2.7440 851.881    527.123   1003.22    770.431   718.681    722.779   10.376  3.3644 9.2468  3.2572 1.129438       4.682775  
1 1 1 7   -16 19 o 22.453  2.2829 4918.20    976.127   3367.95    1389.04   6430.69    1372.02   18.318  4.0356 25.652  2.8157 -7.334019      4.920795  
1 1 1 7   -16 20 o 27.068  2.2450 7123.18    1162.99   7219.47    1654.16   7029.06    1635.43   27.154  3.2168 26.787  3.2263 0.3666611      4.555971  
1 1 1 7   -16 21 o 76.662  2.7790 56824.51   4107.50   57489.44   5835.94   56171.78   5782.21   77.060  3.9345 76.169  3.9443 0.8910599      5.571161  
1 1 1 7   -16 22 o 48.430  2.1266 22691.88   1984.13   26667.48   3276.16   20389.04   2493.42   52.452  3.2502 45.864  2.8289 6.587402       4.308879  
1 1 1 7   -16 23 o 82.088  2.8689 65146.66   4541.14   69838.12   6418.92   60445.77   6425.38   84.954  3.9230 79.006  4.2266 5.947556       5.766652  
1 1 1 7   -16 24 o 34.208  1.9536 11336.04   1285.22   13089.06   1622.21   8380.67    2106.30   36.746  2.2975 29.212  3.8255 7.534178       4.462379  
1 1 1 7   -16 25 o 51.094  2.4471 25265.73   2407.58   24870.03   3414.41   25657.03   3395.33   50.628  3.5139 51.432  3.4381 -0.8037415     4.916130  
1 1 1 7   -16 26 o 61.066  2.3218 36059.59   2733.12   35146.10   4261.10   36698.10   3562.48   60.218  3.6817 61.575  3.0049 -1.356827      4.752270  
1 1 1 7   -16 27 f 61.044  2.3416 36034.88   2755.33   35845.92   3597.83   36302.89   4284.83   60.851  3.0715 61.207  3.6414 -0.3563843     4.763804  
1 1 1 7   -16 28 o 32.258  2.3968 10103.66   1482.48   11832.49   2096.68   8375.27    2096.41   34.864  3.1479 29.204  3.8076 5.659536       4.940409  
1 1 1 7   -15 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -15 1  o 145.011 5.8455 203380.09  16336.63  0.0000     0.0000    203380.09  16336.63  ?       ?      145.011 5.8455 0.000000       5.845504  
1 1 1 7   -15 2  o 73.432  2.7385 52140.07   3876.71   49786.20   5541.02   54397.05   5425.79   71.692  4.0182 74.962  3.7599 -3.269707      5.502977  
1 1 1 7   -15 3  o 62.051  2.5470 37241.11   3045.62   39924.62   4354.93   34672.22   4260.91   64.205  3.5258 59.808  3.7073 4.396832       5.116152  
1 1 1 7   -15 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -15 5  o 64.744  3.6778 40606.59   4579.60   40606.59   4579.60   0.0000     0.0000    64.744  3.6778 ?       ?      0.000000       3.677809  
1 1 1 7   -15 6  o 168.404 4.6347 274052.00  15058.80  289343.91  21341.26  258888.09  21251.76  172.986 6.3993 163.602 6.7408 9.384033       9.294524  
1 1 1 7   -15 7  o 112.123 3.4896 121510.10  7546.90   112308.00  10921.43  129919.90  10440.66  107.718 5.2660 115.900 4.6742 -8.182747      7.041210  
1 1 1 7   -15 8  o 282.940 7.3169 773535.12  39947.09  787209.31  56522.68  759888.69  56464.79  285.341 10.274 280.333 10.448 5.008148       14.65320  
1 1 1 7   -15 9  o 122.353 3.6338 144680.30  8576.69   158851.00  12148.68  130599.80  12109.96  128.167 4.9173 116.172 5.4126 11.99512       7.312778  
1 1 1 7   -15 10 o 45.384  2.3285 19941.40   2034.02   26759.03   2894.43   13289.73   2858.98   52.564  2.8621 36.873  4.0832 15.69119       4.986382  
1 1 1 7   -15 11 o 210.388 6.0936 427764.50  24732.55  452927.41  38276.66  409728.31  32406.02  216.383 9.1805 205.829 8.1687 10.55446       12.28862  
1 1 1 7   -15 12 o 168.649 4.9249 274877.09  16023.22  262779.19  24350.43  284115.81  21279.32  164.788 7.6727 171.412 6.4396 -6.624191      10.01689  
1 1 1 7   -15 13 o 43.278  2.3146 18137.57   1927.47   19481.60   2737.55   16816.26   2714.31   44.804  3.1846 41.592  3.4091 3.212029       4.665167  
1 1 1 7   -15 14 o 133.070 4.0094 171140.09  10291.92  181769.80  13961.94  158490.80  15230.64  137.100 5.2831 127.966 6.1813 9.133987       8.131397  
1 1 1 7   -15 15 o 128.212 3.8913 158874.30  9623.76   148477.20  14180.80  167751.20  13103.10  123.860 5.9458 131.704 5.1616 -7.844490      7.873693  
1 1 1 7   -15 16 o 83.836  2.8909 67947.38   4673.42   66614.03   6613.54   69277.22   6604.90   82.955  4.1413 84.605  4.0542 -1.650276      5.795425  
1 1 1 7   -15 17 o 96.542  3.1171 90091.78   5804.05   87590.43   8228.90   92568.08   8187.59   95.136  4.4915 97.814  4.3452 -2.678337      6.249370  
1 1 1 7   -15 18 o 74.162  2.5725 53171.70   3678.74   53935.48   4946.72   52226.63   5502.61   74.658  3.4402 73.441  3.8937 1.217422       5.195700  
1 1 1 7   -15 19 o 34.201  2.2322 11342.72   1466.27   10157.93   2056.44   12567.97   2091.25   32.261  3.3494 35.949  3.0407 -3.688057      4.523800  
1 1 1 7   -15 20 o 64.181  2.3351 39827.87   2889.43   39430.70   4488.79   40108.87   3775.66   63.798  3.6586 64.378  3.0455 -0.5800171     4.760344  
1 1 1 7   -15 21 o 37.910  2.2703 13927.20   1654.55   10441.11   2337.63   17426.75   2342.15   32.666  3.7749 42.385  2.8785 -9.718884      4.747166  
1 1 1 7   -15 22 o 13.848  3.1009 1925.46    808.621   1686.68    1178.08   2138.17    1111.91   13.282  4.1438 14.624  3.8754 -1.341631      5.673594  
1 1 1 7   -15 23 o 63.508  2.2029 38992.70   2697.71   43147.51   3841.97   34951.99   3788.85   66.780  2.9866 60.075  3.2782 6.705105       4.434697  
1 1 1 7   -15 24 f 73.593  2.7388 52368.59   3885.66   57089.21   5504.51   47679.95   5485.84   76.801  3.7223 70.152  4.0667 6.649223       5.513047  
1 1 1 7   -15 25 o 85.250  2.9352 70258.52   4825.11   74268.23   6825.81   66253.66   6821.67   87.607  4.0454 82.722  4.2847 4.884636       5.892682  
1 1 1 7   -15 26 o 72.611  2.5552 50973.74   3577.56   45687.37   5357.54   55227.93   4806.12   68.666  4.0582 75.555  3.3018 -6.889465      5.231727  
1 1 1 7   -15 27 o 21.216  2.6122 4412.25    1047.70   4118.65    1486.44   4702.12    1476.96   20.308  3.9323 21.774  3.6409 -1.465990      5.358998  
1 1 1 7   -15 28 o 12.115  3.2454 1465.81    774.551   2206.75    1100.50   738.514    1090.33   14.839  3.8183 10.421  3.9465 4.417469       5.491271  
1 1 1 7   -14 0  o 109.524 3.3985 115941.90  7179.58   133363.09  10176.62  98678.41   10130.45  117.436 4.4955 100.956 5.2136 16.47948       6.884133  
1 1 1 7   -14 1  o 105.578 3.3225 107740.00  6765.89   105911.80  9605.32   109540.30  9531.92   104.622 4.7665 106.408 4.6497 -1.785873      6.658813  
1 1 1 7   -14 2  o 83.631  2.9149 67617.07   4700.57   64480.57   6699.73   70657.84   6596.69   81.606  4.2660 85.448  4.0087 -3.842216      5.853903  
1 1 1 7   -14 3  o 30.153  2.2055 8826.00    1275.39   8518.94    1822.06   9120.96    1785.84   29.524  3.2493 30.581  3.0651 -1.056612      4.466866  
1 1 1 7   -14 4  o 73.286  3.8299 52003.13   5401.67   0.0000     0.0000    52003.13   5401.67   ?       ?      73.286  3.8299 0.000000       3.829886  
1 1 1 7   -14 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -14 6  o 150.872 6.0349 220145.70  17548.26  220145.70  17548.26  0.0000     0.0000    150.872 6.0349 ?       ?      0.000000       6.034946  
1 1 1 7   -14 7  o 113.411 3.5148 124316.50  7688.79   135492.00  10658.57  112191.30  11102.18  118.364 4.6720 107.657 5.3568 10.70665       7.107924  
1 1 1 7   -14 8  o 167.462 4.8874 271021.91  15789.25  256943.00  23997.51  281769.31  20966.83  162.945 7.6473 170.704 6.3712 -7.759476      9.953572  
1 1 1 7   -14 9  o 73.005  2.6946 51534.23   3792.53   62359.85   5384.66   40877.52   5342.49   80.287  3.4811 64.923  4.2850 15.36394       5.520804  
1 1 1 7   -14 10 o 81.360  2.8383 63996.18   4452.79   76109.11   6316.50   52030.14   6278.08   88.704  3.6954 73.270  4.4579 15.43390       5.790398  
1 1 1 7   -14 11 o 42.790  1.9319 17716.00   1592.31   16197.83   1960.53   20658.38   2729.37   40.881  2.4951 46.151  3.0799 -5.270267      3.963807  
1 1 1 7   -14 12 o 37.522  2.2091 13641.87   1593.68   13641.87   1593.68   0.0000     0.0000    37.522  2.2091 ?       ?      0.000000       2.209085  
1 1 1 7   -14 13 o 53.694  2.4230 27895.54   2506.07   24430.37   3548.01   31345.56   3540.25   50.164  3.6881 56.884  3.2360 -6.719254      4.906557  
1 1 1 7   -14 14 o 118.196 3.6522 135027.30  8326.56   136309.80  11449.73  133587.70  12130.83  118.707 5.0057 117.498 5.3601 1.209000       7.334010  
1 1 1 7   -14 15 o 31.720  1.8006 9746.83    1098.49   9055.57    1321.84   11289.87   1974.91   30.540  2.2571 34.059  3.0343 -3.518251      3.781722  
1 1 1 7   -14 16 o 211.638 6.0982 432861.41  24898.55  425917.09  32617.74  442557.91  38543.11  209.866 8.0629 213.880 9.3540 -4.013901      12.34941  
1 1 1 7   -14 17 o 109.251 3.3716 115362.00  7105.13   115085.00  10046.77  115639.10  10049.58  109.067 4.7815 109.330 4.7712 -0.2632141     6.754743  
1 1 1 7   -14 18 o 81.934  2.8574 64901.77   4514.33   63284.11   6381.89   66521.80   6386.58   80.852  4.1006 82.904  4.0008 -2.052505      5.729000  
1 1 1 7   -14 19 o 48.249  1.9901 22517.02   1850.37   22611.83   2305.39   22345.34   3102.15   48.328  2.4784 47.987  3.3688 0.3405914      4.182250  
1 1 1 7   -14 20 o 90.640  2.9710 79415.29   5193.48   82980.09   7245.33   75648.00   7448.26   92.613  4.0608 88.403  4.3763 4.209511       5.970145  
1 1 1 7   -14 21 o 71.681  2.3729 49669.33   3280.32   48368.22   4640.07   50969.34   4638.09   70.693  3.4088 72.577  3.3179 -1.884460      4.756900  
1 1 1 7   -14 22 o 70.956  2.6857 48685.91   3673.56   45514.52   5212.46   51815.64   5178.12   68.541  3.9546 73.162  3.6767 -4.620071      5.399725  
1 1 1 7   -14 23 o 65.869  2.6211 41960.81   3327.49   47479.95   4714.08   36480.35   4697.53   70.035  3.4965 61.336  3.9874 8.699158       5.303233  
1 1 1 7   -14 24 o 71.811  2.7035 49865.40   3742.55   54530.30   5312.92   45270.64   5272.83   75.058  3.6764 68.354  4.0121 6.704659       5.441766  
1 1 1 7   -14 25 o 90.007  2.9781 78312.68   5169.49   82315.83   7218.93   74099.17   7406.19   92.240  4.0625 87.490  4.3974 4.750259       5.986743  
1 1 1 7   -14 26 o 93.098  3.0795 83782.01   5529.04   88449.47   7809.92   79092.18   7828.60   95.614  4.2401 90.392  4.4987 5.221985       6.182010  
1 1 1 7   -14 27 o 19.246  2.7111 3647.36    979.800   3662.44    1387.86   3632.37    1383.44   19.129  3.8894 19.049  3.8923 0.8065605E-01  5.502516  
1 1 1 7   -14 28 f 16.182  3.8046 2630.77    1168.81   2630.77    1168.81   0.0000     0.0000    16.182  3.8046 ?       ?      0.000000       3.804559  
1 1 1 7   -13 0  o 24.173  2.1886 5688.59    1010.63   6656.40    1431.97   4728.11    1426.53   26.096  2.8898 21.855  3.4977 4.240524       4.537028  
1 1 1 7   -13 1  f 73.714  2.7440 52541.45   3899.42   51087.28   5531.05   53978.46   5498.32   72.629  3.9583 74.669  3.8257 -2.039726      5.504916  
1 1 1 7   -13 2  o 200.001 5.3864 386525.00  20785.70  371991.31  29446.16  400959.00  29344.94  196.121 7.7900 203.637 7.4745 -7.516464      10.79598  
1 1 1 7   -13 3  o 33.560  2.2246 10923.14   1433.68   9969.88    2041.07   11851.53   2014.26   31.957  3.3573 34.904  3.0179 -2.946917      4.514327  
1 1 1 7   -13 4  o 97.603  3.1414 92081.77   5913.54   86462.19   8346.07   97747.21   8380.05   94.515  4.5861 100.520 4.3270 -6.004097      6.305195  
1 1 1 7   -13 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -13 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -13 7  o 138.604 3.9836 185657.09  10651.94  178487.41  15087.17  192783.00  15041.16  135.835 5.7644 141.189 5.5270 -5.353897      7.985981  
1 1 1 7   -13 8  o 106.531 4.8248 109809.20  9900.44   109809.20  9900.44   0.0000     0.0000    106.531 4.8248 ?       ?      0.000000       4.824796  
1 1 1 7   -13 9  o 78.518  2.7854 59604.62   4216.99   68606.13   5983.60   50721.70   5944.05   84.210  3.6883 72.350  4.2732 11.85995       5.644759  
1 1 1 7   -13 10 o 149.449 4.2116 215838.09  12143.12  234562.00  17186.84  197174.59  17159.12  155.753 5.7236 142.762 6.2388 12.99126       8.466568  
1 1 1 7   -13 11 o 174.832 5.0933 295400.91  17178.46  288268.31  26202.11  300778.00  22750.02  172.602 7.8815 176.364 6.6916 -3.762161      10.33902  
1 1 1 7   -13 12 f 108.480 3.4026 113743.70  7119.52   119987.80  9911.09   107086.50  10233.70  111.377 4.6178 105.188 5.0525 6.188850       6.844879  
1 1 1 7   -13 13 o 52.927  2.4119 27105.21   2458.77   27111.04   3479.98   27099.40   3474.47   52.877  3.4263 52.865  3.4216 0.1109314E-01  4.842192  
1 1 1 7   -13 14 o 146.521 4.3529 207484.30  12303.58  216950.20  16523.75  195705.80  18432.01  149.783 5.7229 142.205 6.7307 7.577896       8.834816  
1 1 1 7   -13 15 o 49.001  2.3696 23239.13   2235.72   22401.68   3161.53   24076.86   3162.04   48.044  3.4300 49.825  3.3049 -1.781254      4.763104  
1 1 1 7   -13 16 o 91.517  3.0284 80960.77   5345.00   76880.87   7552.85   85053.88   7565.09   89.121  4.4020 93.759  4.1886 -4.638268      6.076319  
1 1 1 7   -13 17 o 90.126  3.0027 78521.04   5218.92   73437.18   7374.53   83621.85   7386.82   87.097  4.3985 92.968  4.1246 -5.870537      6.029843  
1 1 1 7   -13 18 o 27.632  2.2542 7421.87    1192.48   6872.85    1686.48   7970.81    1686.35   26.465  3.3766 28.563  3.1072 -2.097828      4.588683  
1 1 1 7   -13 19 o 24.421  2.2671 5808.37    1057.02   5108.53    1494.70   6508.48    1495.00   22.734  3.5179 25.781  3.0625 -3.046532      4.664166  
1 1 1 7   -13 20 o 18.880  2.3534 3495.31    839.498   3387.47    1188.15   3602.82    1186.31   18.430  3.4655 19.036  3.3491 -0.6068726     4.819354  
1 1 1 7   -13 21 o 20.097  2.3195 3951.98    883.732   4789.11    1252.38   3121.75    1247.21   22.066  3.0179 17.644  3.7744 4.421770       4.832613  
1 1 1 7   -13 22 o 106.167 3.3100 108943.30  6778.22   98072.06   9572.50   119875.40  9599.25   100.659 4.9394 111.331 4.4738 -10.67215      6.664279  
1 1 1 7   -13 23 o 64.681  2.6025 40462.97   3244.21   42963.88   4590.92   37968.44   4585.08   66.608  3.5822 62.590  3.8113 4.017334       5.230481  
1 1 1 7   -13 24 o 23.235  1.9766 5250.88    878.528   5690.75    1292.22   4872.83    1197.98   24.111  2.8289 22.283  2.8489 1.828024       4.014855  
1 1 1 7   -13 25 o 72.938  2.7321 51441.57   3841.57   59427.46   5429.82   43438.09   5435.79   78.368  3.5973 66.938  4.2265 11.42982       5.550166  
1 1 1 7   -13 26 o 39.452  2.3708 15083.46   1797.97   15505.63   2537.58   14657.86   2547.87   39.935  3.3204 38.810  3.4349 1.124783       4.777343  
1 1 1 7   -13 27 o 62.711  3.6092 38099.60   4352.51   38099.60   4352.51   0.0000     0.0000    62.711  3.6092 ?       ?      0.000000       3.609158  
1 1 1 7   -13 28 o 30.254  2.2474 8886.89    1303.69   8379.57    1825.83   9414.55    1862.09   29.275  3.2862 31.066  3.1471 -1.791124      4.550114  
1 1 1 7   -12 0  o 268.646 6.9912 697356.81  36240.52  725670.12  51253.50  669047.19  51250.15  273.967 9.7025 263.032 10.108 10.93488       14.01108  
1 1 1 7   -12 1  o 54.153  2.4521 28374.76   2557.76   25990.89   3622.59   30744.55   3611.87   51.753  3.6479 56.328  3.3352 -4.575119      4.942792  
1 1 1 7   -12 2  o 207.644 5.5601 416630.69  22276.39  409549.59  31539.21  423680.00  31468.05  205.792 7.9508 209.324 7.7980 -3.531021      11.13657  
1 1 1 7   -12 3  o 66.356  2.6212 42583.66   3352.38   40210.98   4758.78   44921.18   4723.39   64.417  3.8428 68.111  3.6037 -3.694130      5.268182  
1 1 1 7   -12 4  o 127.261 3.7507 156519.50  9208.08   156441.59  13038.59  156596.91  13005.85  127.174 5.3207 127.237 5.3045 -0.6391144E-01 7.513156  
1 1 1 7   -12 5  o 77.973  3.9652 58858.14   5951.31   58858.14   5951.31   0.0000     0.0000    77.973  3.9652 ?       ?      0.000000       3.965233  
1 1 1 7   -12 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -12 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -12 8  o 74.446  2.7183 53586.77   3901.53   55048.74   5529.31   52137.11   5505.98   75.409  3.8092 73.377  3.8995 2.031319       5.451199  
1 1 1 7   -12 9  o 79.976  2.8111 61837.60   4335.00   66151.02   6146.56   57568.65   6114.79   82.679  3.8602 77.103  4.1215 5.575653       5.646948  
1 1 1 7   -12 10 o 134.549 3.8862 174953.00  10087.36  198987.30  14278.71  151006.20  14252.69  143.460 5.1622 124.914 5.9251 18.54679       7.858469  
1 1 1 7   -12 11 o 133.977 4.0409 173482.00  10443.36  177784.50  14150.60  168335.50  15476.61  135.582 5.4153 131.894 6.0925 3.687622       8.151291  
1 1 1 7   -12 12 o 180.698 4.9170 315519.91  17142.64  345947.91  24241.06  285080.41  24245.63  189.164 6.6460 171.668 7.3302 17.49605       9.894501  
1 1 1 7   -12 13 o 156.268 4.3687 235980.50  13171.08  248825.50  18618.31  223112.41  18635.13  160.414 6.0206 151.873 6.3678 8.540878       8.763337  
1 1 1 7   -12 14 o 264.373 7.4609 675429.81  38054.05  660038.38  59602.30  686021.38  49443.32  261.179 11.848 266.370 9.6274 -5.191040      15.26597  
1 1 1 7   -12 15 o 214.504 6.1106 444655.19  25287.67  461984.81  33111.36  420400.91  39172.14  218.592 7.8563 208.428 9.7588 10.16350       12.52826  
1 1 1 7   -12 16 o 73.361  2.7109 52038.72   3834.07   53185.40   5413.56   50884.70   5430.86   74.119  3.7947 72.488  3.8937 1.630394       5.436976  
1 1 1 7   -12 17 o 189.428 5.4720 346775.09  19996.82  336202.19  30690.06  354575.31  26360.65  186.399 8.5483 191.493 7.1406 -5.093613      11.13833  
1 1 1 7   -12 18 o 121.380 3.6156 142389.91  8465.96   130765.40  11957.69  154072.80  11987.73  116.249 5.3406 126.221 4.9273 -9.972382      7.266394  
1 1 1 7   -12 19 o 138.255 3.9735 184723.09  10598.14  175225.00  14970.38  194266.09  15005.75  134.586 5.7732 141.734 5.4926 -7.147888      7.968584  
1 1 1 7   -12 20 o 22.180  1.8212 4782.19    773.201   6210.70    1413.00   4171.62    923.779   25.188  2.9613 20.651  2.3586 4.536928       3.785819  
1 1 1 7   -12 21 o 69.693  2.6499 46968.23   3560.02   41153.11   5020.15   52850.94   5049.24   65.160  4.0088 73.897  3.5485 -8.736923      5.353698  
1 1 1 7   -12 22 o 129.084 4.1035 161057.59  10216.53  165325.80  14446.92  156787.70  14449.80  130.723 5.7366 127.289 5.8942 3.434135       8.224916  
1 1 1 7   -12 23 o 43.568  2.3579 18382.58   1976.52   21742.31   2829.67   15181.63   2762.00   47.350  3.1117 39.482  3.6642 7.867882       4.807221  
1 1 1 7   -12 24 o 42.372  2.0321 17375.92   1657.96   20534.61   2796.33   15663.57   2058.89   46.006  3.1666 40.187  2.6680 5.818810       4.140723  
1 1 1 7   -12 25 o 113.762 3.4733 125083.00  7621.76   129349.10  10763.12  120792.00  10794.55  115.639 4.8302 111.733 5.0153 3.905556       6.963065  
1 1 1 7   -12 26 o 45.647  3.3007 20225.28   2890.10   20225.28   2890.10   0.0000     0.0000    45.647  3.3007 ?       ?      0.000000       3.300736  
1 1 1 7   -12 27 o 29.306  2.2408 8341.73    1258.58   8134.43    1764.10   8556.63    1796.13   28.845  3.2218 29.596  3.1929 -0.7513065     4.535921  
1 1 1 7   -12 28 o 15.128  2.3743 2263.41    670.838   2296.63    960.574   2231.77    937.273   15.125  3.3744 14.909  3.3385 0.2157078      4.746842  
1 1 1 7   -11 0  o 109.713 3.4042 116341.50  7204.02   110279.20  10187.35  122405.30  10188.68  106.753 4.9549 112.492 4.7003 -5.739082      6.829653  
1 1 1 7   -11 1  o 176.399 4.8409 300689.91  16475.50  279904.91  23308.85  321442.91  23290.91  170.109 7.1109 182.333 6.6254 -12.22450      9.719104  
1 1 1 7   -11 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -11 3  o 237.586 6.2519 545433.19  28660.57  561622.88  40552.41  529275.69  40511.97  241.012 8.7270 233.949 8.9834 7.062668       12.52447  
1 1 1 7   -11 4  o 172.915 4.7529 288930.09  15856.61  268688.41  22429.00  309156.09  22420.28  166.665 6.9839 178.814 6.5033 -12.14949      9.542964  
1 1 1 7   -11 5  o 117.284 3.6112 132950.50  8169.64   147078.70  11272.07  117317.10  11857.37  123.326 4.7417 110.083 5.5958 13.24284       7.334620  
1 1 1 7   -11 6  o 215.800 8.1147 450313.31  33758.21  0.0000     0.0000    450313.31  33758.21  ?       ?      215.800 8.1147 0.000000       8.114717  
1 1 1 7   -11 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -11 8  o 358.043 9.1341 1238661.00 63106.96  1203997.00 89252.66  1273317.00 89240.78  352.868 13.120 362.911 12.753 -10.04279      18.29678  
1 1 1 7   -11 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -11 10 o 227.951 8.5122 502442.31  37406.70  502442.31  37406.70  0.0000     0.0000    227.951 8.5122 ?       ?      0.000000       8.512214  
1 1 1 7   -11 11 o 96.728  4.4209 90532.84   8236.49   90532.84   8236.49   0.0000     0.0000    96.728  4.4209 ?       ?      0.000000       4.420917  
1 1 1 7   -11 12 o 32.516  3.2070 10308.75   1987.67   10308.75   1987.67   0.0000     0.0000    32.516  3.2070 ?       ?      0.000000       3.206993  
1 1 1 7   -11 13 o 147.168 4.3565 209317.59  12368.14  192744.59  18523.62  222649.91  16614.15  141.119 6.8171 151.743 5.6795 -10.62367      8.872928  
1 1 1 7   -11 14 o 103.889 3.2644 104320.10  6541.22   110095.60  9236.98   98510.21   9264.44   106.684 4.4934 100.892 4.7683 5.792320       6.551888  
1 1 1 7   -11 15 o 131.214 3.9768 166403.41  10065.79  162225.91  14865.16  169940.80  13679.05  129.479 5.9608 132.555 5.3546 -3.075302      8.012677  
1 1 1 7   -11 16 o 188.305 5.4503 342680.59  19799.56  346937.91  26092.89  336901.91  30399.53  189.416 7.1459 186.598 8.4579 2.818573       11.07245  
1 1 1 7   -11 17 o 65.605  2.5904 41623.98   3275.54   44554.74   4620.20   38662.31   4644.51   67.835  3.5390 63.161  3.8256 4.674503       5.211508  
1 1 1 7   -11 18 o 102.390 3.2375 101331.60  6393.63   109527.00  9025.38   93075.69   9058.62   106.412 4.4013 98.062  4.7979 8.350128       6.510905  
1 1 1 7   -11 19 o 60.979  2.5224 35966.66   2964.03   38478.21   4178.04   33421.83   4205.64   63.032  3.4454 58.714  3.7283 4.317837       5.076499  
1 1 1 7   -11 20 o 64.360  2.5687 40061.61   3186.29   37409.33   4487.58   42758.14   4524.84   62.129  3.7577 66.450  3.5387 -4.320526      5.161669  
1 1 1 7   -11 21 o 46.096  2.3370 20570.05   2073.63   24406.84   2921.98   16677.16   2943.26   50.184  3.0291 41.392  3.7217 8.792461       4.798578  
1 1 1 7   -11 22 o 73.629  3.8372 52489.82   5437.41   52489.82   5437.41   0.0000     0.0000    73.629  3.8372 ?       ?      0.000000       3.837202  
1 1 1 7   -11 23 o 27.478  2.2377 7339.04    1177.19   5528.28    1650.46   9214.11    1679.51   23.639  3.7396 30.758  2.8602 -7.119308      4.708070  
1 1 1 7   -11 24 o 91.181  3.0022 80367.08   5279.31   85295.79   7546.18   75642.21   7388.48   93.894  4.1720 88.401  4.3411 5.492104       6.020854  
1 1 1 7   -11 25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -11 26 o 38.348  1.8517 14232.91   1367.31   12631.55   1640.90   17870.46   2473.10   36.091  2.3673 42.915  3.0030 -6.824043      3.823906  
1 1 1 7   -11 27 o 63.997  2.5743 39611.37   3175.10   41210.36   4457.14   37963.94   4524.15   65.232  3.5515 62.590  3.7602 2.642216       5.172236  
1 1 1 7   -11 28 o 19.091  1.7849 3549.94    650.440   3425.30    766.558   3870.43    1229.19   18.710  2.1612 19.749  3.3420 -1.038958      3.979883  
1 1 1 7   -10 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -10 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -10 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -10 3  f 174.193 4.7893 293218.00  16095.94  291229.91  22780.04  295200.09  22746.19  173.534 6.8106 174.717 6.7540 -1.182846      9.591726  
1 1 1 7   -10 4  o 73.996  3.4224 52984.56   4877.41   52984.56   4877.41   0.0000     0.0000    73.996  3.4224 ?       ?      0.000000       3.422369  
1 1 1 7   -10 5  o 243.194 6.3781 571486.00  29929.56  572104.12  42323.00  570867.81  42330.59  243.242 9.0253 242.978 9.0368 0.2637787      12.77183  
1 1 1 7   -10 6  o 310.540 8.6915 931910.12  52073.13  904902.12  82072.75  950108.31  67369.94  305.809 13.934 313.482 11.146 -7.672577      17.84306  
1 1 1 7   -10 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -10 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -10 9  o 351.874 8.9822 1196346.00 60988.05  1268390.00 86250.73  1124305.00 86249.52  362.222 12.348 340.974 13.123 21.24796       18.01867  
1 1 1 7   -10 10 o 198.992 5.3322 382631.41  20472.73  411699.00  28955.94  353576.31  28949.68  206.357 7.2773 191.195 7.8572 15.16299       10.70950  
1 1 1 7   -10 11 o 29.457  3.2078 8477.86    1795.37   8477.86    1795.37   0.0000     0.0000    29.457  3.2078 ?       ?      0.000000       3.207781  
1 1 1 7   -10 12 o 213.457 8.0283 440588.91  33036.02  440588.91  33036.02  0.0000     0.0000    213.457 8.0283 ?       ?      0.000000       8.028283  
1 1 1 7   -10 13 o 124.612 3.7878 150079.20  9104.93   164765.41  12434.93  133105.50  13368.31  130.534 4.9417 117.259 5.9226 13.27493       7.713448  
1 1 1 7   -10 14 o 209.012 9.3169 422670.81  37512.58  422670.81  37512.58  0.0000     0.0000    209.012 9.3169 ?       ?      0.000000       9.316869  
1 1 1 7   -10 15 o 243.533 9.0301 573470.38  42396.38  573470.38  42396.38  0.0000     0.0000    243.533 9.0301 ?       ?      0.000000       9.030141  
1 1 1 7   -10 16 o 174.087 4.7689 292857.31  16017.69  300507.81  22626.35  285171.50  22678.61  176.286 6.6581 171.715 6.8525 4.571503       9.554431  
1 1 1 7   -10 17 o 34.851  1.7510 11757.94   1174.71   12018.16   1410.18   11167.98   2123.34   35.218  2.0827 33.849  3.2897 1.368679       3.893517  
1 1 1 7   -10 18 o 116.947 3.6249 132187.70  8176.81   131314.00  11883.52  132973.30  11268.50  116.495 5.2960 117.244 4.9882 -0.7487411     7.275234  
1 1 1 7   -10 19 o 55.443  3.4548 29797.19   3680.71   29797.19   3680.71   0.0000     0.0000    55.443  3.4548 ?       ?      0.000000       3.454770  
1 1 1 7   -10 20 o 90.449  2.9731 79082.07   5186.24   67815.20   7217.45   91110.31   7457.32   83.684  4.4823 97.055  3.9871 -13.37112      5.999017  
1 1 1 7   -10 21 o 44.598  1.9086 19240.47   1640.06   19119.51   2011.90   19480.07   2831.54   44.436  2.3529 44.794  3.2963 -0.3587456     4.049860  
1 1 1 7   -10 22 o 76.727  3.9070 56992.61   5770.20   56992.61   5770.20   0.0000     0.0000    76.727  3.9070 ?       ?      0.000000       3.907022  
1 1 1 7   -10 23 o 13.357  2.5925 1782.00    644.611   3285.36    936.796   430.058    888.365   18.243  2.7440 8.9326  3.5135 9.310017       4.458062  
1 1 1 7   -10 24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -10 25 o 50.032  2.3750 24225.52   2288.24   25343.36   3214.56   23077.27   3258.01   51.126  3.2729 48.763  3.4826 2.363598       4.779165  
1 1 1 7   -10 26 o 41.167  2.2887 16415.17   1812.44   18170.30   2539.07   14591.75   2587.99   43.271  3.0581 38.716  3.4991 4.555531       4.647113  
1 1 1 7   -10 27 o 22.911  1.7189 5097.11    754.981   4944.72    1355.74   5165.61    908.965   22.400  3.2270 23.037  2.0650 -0.6372204     3.831183  
1 1 1 7   -10 28 o 17.188  2.3729 2906.73    766.661   2898.42    1053.87   2916.07    1117.36   17.033  3.3232 17.065  3.5077 -0.3262329E-01 4.831908  
1 1 1 7   -9  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -9  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -9  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -9  3  o 253.966 9.4022 623655.38  46034.30  0.0000     0.0000    623655.38  46034.30  ?       ?      253.966 9.4022 0.000000       9.402150  
1 1 1 7   -9  4  f 191.805 5.1839 355498.19  19184.29  339151.31  27126.73  371854.69  27134.65  187.261 7.5163 196.108 7.1768 -8.847397      10.39236  
1 1 1 7   -9  5  o 180.045 6.9601 313479.59  24154.88  0.0000     0.0000    313479.59  24154.88  ?       ?      180.045 6.9601 0.000000       6.960068  
1 1 1 7   -9  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -9  7  o 151.193 6.0316 221083.70  17576.26  0.0000     0.0000    221083.70  17576.26  ?       ?      151.193 6.0316 0.000000       6.031647  
1 1 1 7   -9  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -9  9  o 286.897 10.497 795852.88  58061.68  795852.88  58061.68  0.0000     0.0000    286.897 10.497 ?       ?      0.000000       10.49703  
1 1 1 7   -9  10 o 70.025  2.4650 47407.25   3328.33   47583.70   4431.62   47178.95   5040.99   70.122  3.2816 69.799  3.7535 0.3232880      4.985761  
1 1 1 7   -9  11 o 120.021 3.8182 139237.41  8838.79   148533.09  12505.72  129958.80  12494.17  123.915 5.2376 115.877 5.5998 8.038269       7.667468  
1 1 1 7   -9  12 o 238.167 8.8536 548481.00  40651.39  0.0000     0.0000    548481.00  40651.39  ?       ?      238.167 8.8536 0.000000       8.853627  
1 1 1 7   -9  13 o 78.550  2.7874 59653.81   4221.66   57771.43   5958.33   61551.42   5982.40   77.245  4.0078 79.745  3.8964 -2.499161      5.589679  
1 1 1 7   -9  14 o 146.232 4.1515 206650.91  11712.15  225417.80  16537.99  187767.91  16589.09  152.686 5.6182 139.310 6.1815 13.37601       8.353102  
1 1 1 7   -9  15 o 321.206 8.2440 996904.69  51096.46  1014905.00 72225.88  978869.31  72296.78  323.994 11.562 318.174 11.786 5.819550       16.51029  
1 1 1 7   -9  16 f 299.828 10.947 869204.38  63278.00  0.0000     0.0000    869204.38  63278.00  ?       ?      299.828 10.947 0.000000       10.94664  
1 1 1 7   -9  17 o 129.388 3.7827 161793.09  9442.01   158519.80  13322.02  165097.00  13384.23  128.014 5.4008 130.650 5.3157 -2.636856      7.577984  
1 1 1 7   -9  18 o 105.089 3.2859 106741.80  6660.44   105312.10  9390.76   108189.00  9448.08   104.329 4.6727 105.749 4.6376 -1.419754      6.583469  
1 1 1 7   -9  19 o 143.063 4.2630 197807.30  11764.82  208513.41  15820.12  184560.80  17597.35  146.843 5.5888 138.093 6.6178 8.749832       8.661979  
1 1 1 7   -9  20 o 133.850 3.8773 173141.41  10011.87  166616.30  14121.69  179735.91  14196.44  131.240 5.5845 136.325 5.4030 -5.085449      7.770393  
1 1 1 7   -9  21 o 68.107  2.6229 44856.71   3443.39   43022.29   4844.79   46729.34   4894.98   66.642  3.7799 69.469  3.6615 -2.827026      5.262560  
1 1 1 7   -9  22 o 44.316  2.3072 19015.39   1967.78   15148.23   2771.44   22947.00   2794.44   39.436  3.6815 48.657  2.9883 -9.220665      4.741649  
1 1 1 7   -9  23 o 28.314  3.1686 7838.23    1702.96   0.0000     0.0000    7838.23    1702.96   ?       ?      28.314  3.1686 0.000000       3.168629  
1 1 1 7   -9  24 o 92.782  3.0433 83212.69   5445.72   73270.05   7669.56   93322.22   7733.66   86.989  4.5816 98.224  4.0859 -11.23542      6.138823  
1 1 1 7   -9  25 o 67.257  2.6106 43745.66   3384.47   43020.31   4755.58   44490.11   4817.74   66.645  3.7096 67.778  3.6946 -1.133186      5.235587  
1 1 1 7   -9  26 o 42.366  2.2944 17382.00   1870.18   16248.14   2614.67   18569.75   2676.07   40.884  3.3406 43.737  3.1902 -2.852856      4.619208  
1 1 1 7   -9  27 o 35.090  2.2461 11938.33   1514.14   12069.37   2110.38   11799.32   2173.65   35.215  3.1359 34.803  3.2724 0.4119148      4.532411  
1 1 1 7   -9  28 o 16.786  2.3948 2775.85    754.350   2675.37    1031.34   2891.46    1106.21   16.344  3.3792 16.994  3.4877 -0.6497536     4.856192  
1 1 1 7   -8  0  o 140.001 5.7175 189576.41  15425.91  189576.41  15425.91  0.0000     0.0000    140.001 5.7175 ?       ?      0.000000       5.717487  
1 1 1 7   -8  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -8  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -8  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -8  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -8  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -8  6  o 161.770 6.3628 253085.00  19839.37  253085.00  19839.37  0.0000     0.0000    161.770 6.3628 ?       ?      0.000000       6.362802  
1 1 1 7   -8  7  o 121.961 3.6319 143755.30  8544.81   149990.59  12078.14  137507.50  12090.24  124.531 5.0326 119.218 5.2643 5.313477       7.282785  
1 1 1 7   -8  8  o 197.368 7.5084 376689.59  28566.72  0.0000     0.0000    376689.59  28566.72  ?       ?      197.368 7.5084 0.000000       7.508366  
1 1 1 7   -8  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -8  10 o 147.693 4.1752 210798.80  11896.91  226818.91  16817.68  194751.59  16831.86  153.158 5.6958 141.883 6.1575 11.27446       8.387911  
1 1 1 7   -8  11 o 147.926 4.1762 211461.80  11918.51  205958.80  16848.31  216974.00  16862.34  145.923 5.9914 149.787 5.8405 -3.863724      8.367055  
1 1 1 7   -8  12 o 73.139  2.6911 51722.89   3794.62   47227.88   5360.65   56237.24   5372.17   69.822  3.9922 76.228  3.6600 -6.405846      5.415997  
1 1 1 7   -8  13 o 180.237 6.9380 314146.91  24104.32  314146.91  24104.32  0.0000     0.0000    180.237 6.9380 ?       ?      0.000000       6.937961  
1 1 1 7   -8  14 o 178.224 6.8724 307170.09  23609.63  307170.09  23609.63  0.0000     0.0000    178.224 6.8724 ?       ?      0.000000       6.872378  
1 1 1 7   -8  15 o 148.865 4.2042 214155.80  12074.59  216116.41  17038.25  212177.80  17114.09  149.487 5.9136 148.113 5.9955 1.373901       8.421198  
1 1 1 7   -8  16 f 190.426 5.1404 350403.50  18886.79  354461.41  26670.17  346321.41  26749.92  191.459 7.2260 189.240 7.3333 2.218460       10.29532  
1 1 1 7   -8  17 o 159.193 4.4351 244898.70  13621.92  251942.09  19226.12  237799.09  19302.72  161.411 6.1792 156.800 6.3878 4.611115       8.887461  
1 1 1 7   -8  18 o 131.285 3.8278 166571.00  9694.59   173909.09  13674.16  159155.00  13746.57  134.098 5.2905 128.263 5.5628 5.835129       7.676915  
1 1 1 7   -8  19 o 255.893 9.4426 633151.31  46583.56  633151.31  46583.56  0.0000     0.0000    255.893 9.4426 ?       ?      0.000000       9.442566  
1 1 1 7   -8  20 o 53.354  2.4174 27543.35   2484.30   32093.06   3500.86   22928.27   3525.93   57.564  3.1613 48.581  3.7881 8.982758       4.933887  
1 1 1 7   -8  21 o 82.233  4.0328 65453.19   6384.85   65453.19   6384.85   0.0000     0.0000    82.233  4.0328 ?       ?      0.000000       4.032772  
1 1 1 7   -8  22 o 29.450  3.1739 8472.12    1776.65   0.0000     0.0000    8472.12    1776.65   ?       ?      29.450  3.1739 0.000000       3.173864  
1 1 1 7   -8  23 o 164.607 4.5514 261834.20  14454.56  258736.70  20402.59  264955.69  20481.31  163.565 6.4718 165.524 6.4194 -1.959122      9.115493  
1 1 1 7   -8  24 o 15.312  1.8496 2296.85    535.872   1846.58    911.918   2534.35    662.282   13.571  3.4672 16.052  2.1937 -2.481137      4.102956  
1 1 1 7   -8  25 f 86.788  2.9404 72814.01   4921.23   71622.55   6921.15   74032.35   6998.84   86.023  4.1787 87.462  4.1555 -1.439644      5.893128  
1 1 1 7   -8  26 o 93.968  3.0788 85354.69   5579.57   85676.42   7843.34   85025.07   7938.93   94.096  4.3278 93.734  4.3979 0.3623886      6.170202  
1 1 1 7   -8  27 o 113.579 3.5360 124685.90  7746.63   125309.30  10681.66  123994.10  11251.30  113.814 4.8710 113.201 5.1602 0.6127472      7.096091  
1 1 1 7   -8  28 o 8.0368  2.5993 603.038    460.037   651.606    611.128   539.528    698.838   8.6706  2.9990 8.5594  3.1764 0.1111393      4.368455  
1 1 1 7   -7  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -7  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -7  2  o 118.249 5.0625 135267.20  11534.16  135267.20  11534.16  0.0000     0.0000    118.249 5.0625 ?       ?      0.000000       5.062483  
1 1 1 7   -7  3  o 177.924 4.8744 305912.00  16733.27  298330.19  23685.55  313466.91  23643.35  175.632 6.9971 180.047 6.8121 -4.414505      9.765438  
1 1 1 7   -7  4  o 53.570  2.4317 27767.89   2509.20   24779.73   3556.28   30730.16   3540.84   50.525  3.6697 56.319  3.2696 -5.793659      4.914988  
1 1 1 7   -7  5  o 198.138 7.5432 379634.31  28811.18  379634.31  28811.18  0.0000     0.0000    198.138 7.5432 ?       ?      0.000000       7.543222  
1 1 1 7   -7  6  o 135.059 3.9115 176284.20  10191.46  167672.59  14392.98  184943.50  14432.91  131.652 5.6743 138.289 5.4147 -6.636597      7.843295  
1 1 1 7   -7  7  o 260.961 6.7924 658031.12  34202.66  620370.88  48352.31  695746.12  48387.46  253.276 9.9045 268.263 9.3542 -14.98756      13.62350  
1 1 1 7   -7  8  o 292.188 10.683 825476.38  60182.26  0.0000     0.0000    825476.38  60182.26  ?       ?      292.188 10.683 0.000000       10.68337  
1 1 1 7   -7  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -7  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -7  11 o 303.093 7.8026 887646.69  45633.44  918919.31  64523.61  856351.19  64547.27  308.297 10.854 297.588 11.252 10.70908       15.63369  
1 1 1 7   -7  12 o 98.315  3.1521 93429.52   5977.08   85534.19   8454.43   101319.00  8451.32   94.001  4.6718 102.345 4.2854 -8.343285      6.339582  
1 1 1 7   -7  13 o 196.941 5.2846 374785.59  20080.85  370772.09  28372.34  378814.00  28424.94  195.810 7.5169 197.927 7.4497 -2.117767      10.58311  
1 1 1 7   -7  14 o 39.861  2.2632 15391.77   1735.03   15168.81   2443.78   15618.39   2463.75   39.503  3.2316 40.090  3.2090 -0.5867958     4.554223  
1 1 1 7   -7  15 o 143.462 5.7722 199056.30  15959.44  199056.30  15959.44  0.0000     0.0000    143.462 5.7722 ?       ?      0.000000       5.772162  
1 1 1 7   -7  16 o 163.261 4.5198 257572.59  14236.94  252805.91  20089.18  262382.09  20179.27  161.677 6.4470 164.719 6.3555 -3.042023      9.052917  
1 1 1 7   -7  17 o 170.630 4.6791 281342.50  15404.18  263050.41  21738.90  299789.81  21831.01  164.910 6.8408 176.084 6.4307 -11.17398      9.388798  
1 1 1 7   -7  18 o 141.417 4.0366 193267.80  11012.96  185295.70  15531.19  201329.80  15618.55  138.404 5.8237 144.286 5.6158 -5.882401      8.090309  
1 1 1 7   -7  19 o 205.358 5.4793 407503.69  21711.04  396409.41  30654.71  418669.69  30753.61  202.463 7.8550 208.085 7.6660 -5.622345      10.97582  
1 1 1 7   -7  20 o 80.830  3.9865 63240.77   6203.75   63240.77   6203.75   0.0000     0.0000    80.830  3.9865 ?       ?      0.000000       3.986533  
1 1 1 7   -7  21 o 121.316 5.4744 142404.00  12792.72  0.0000     0.0000    142404.00  12792.72  ?       ?      121.316 5.4744 0.000000       5.474369  
1 1 1 7   -7  22 o 106.870 3.3236 110390.80  6851.19   117631.10  9651.08   103035.40  9727.46   110.279 4.5413 103.182 4.8956 7.096848       6.677612  
1 1 1 7   -7  23 o 52.172  2.3904 26338.46   2402.07   29182.45   3370.60   23403.45   3424.12   54.882  3.1940 49.097  3.6372 5.784988       4.840501  
1 1 1 7   -7  24 o 69.742  2.6426 47033.98   3552.74   45543.17   4992.10   48563.92   5057.20   68.573  3.7843 70.821  3.7105 -2.248222      5.299928  
1 1 1 7   -7  25 o 106.775 3.3236 110194.80  6845.05   112854.30  9638.46   107488.60  9722.81   108.009 4.6316 105.398 4.7892 2.610832       6.662439  
1 1 1 7   -7  26 o 66.860  2.4124 43221.76   3109.88   45833.99   4746.91   41257.50   4116.27   68.803  3.5849 65.284  3.2754 3.518822       4.855863  
1 1 1 7   -7  27 o 49.981  2.3849 24176.88   2295.37   24572.99   3206.26   23760.44   3287.54   50.337  3.3167 49.484  3.4620 0.8528557      4.794346  
1 1 1 7   -6  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -6  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -6  2  o 105.886 4.7107 108477.60  9608.85   0.0000     0.0000    108477.60  9608.85   ?       ?      105.886 4.7107 0.000000       4.710743  
1 1 1 7   -6  3  o 48.584  3.3663 22901.69   3138.90   0.0000     0.0000    22901.69   3138.90   ?       ?      48.584  3.3663 0.000000       3.366257  
1 1 1 7   -6  4  f 93.951  3.0984 85324.68   5614.11   75600.66   7957.05   94963.64   7922.16   88.360  4.6797 99.083  4.1493 -10.72302      6.254327  
1 1 1 7   -6  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -6  6  o 200.823 5.3885 389708.31  20879.49  393620.09  29507.20  385785.59  29548.96  201.759 7.5865 199.734 7.6748 2.024216       10.79156  
1 1 1 7   -6  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -6  8  o 143.712 4.0949 199588.70  11353.16  208860.91  16044.98  190291.50  16066.64  146.962 5.6639 140.255 5.9451 6.706924       8.211245  
1 1 1 7   -6  9  f 75.193  3.8815 54741.21   5617.42   0.0000     0.0000    54741.21   5617.42   ?       ?      75.193  3.8815 0.000000       3.881502  
1 1 1 7   -6  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -6  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -6  12 o 156.085 4.3586 235429.91  13125.54  243462.09  18547.26  227371.50  18577.41  158.671 6.0639 153.322 6.2874 5.349930       8.735144  
1 1 1 7   -6  13 o 50.077  2.3599 24268.03   2275.79   26901.66   3206.65   21595.27   3230.38   52.687  3.1661 47.156  3.5738 5.531548       4.774559  
1 1 1 7   -6  14 o 48.869  2.3540 23114.08   2215.13   24122.69   3116.65   22084.46   3148.93   49.876  3.2535 47.700  3.4415 2.176182       4.735910  
1 1 1 7   -6  15 o 82.575  4.0356 65998.45   6416.10   65998.45   6416.10   0.0000     0.0000    82.575  4.0356 ?       ?      0.000000       4.035616  
1 1 1 7   -6  16 o 119.240 3.5751 137414.09  8223.37   143209.30  11586.89  131532.70  11672.77  121.683 4.9410 116.597 5.1970 5.085823       7.170909  
1 1 1 7   -6  17 o 184.463 4.9968 328805.31  17784.15  317520.59  25101.33  340179.00  25200.13  181.194 7.1876 187.566 6.9691 -6.371750      10.01148  
1 1 1 7   -6  18 o 74.122  2.7250 53123.22   3894.13   60695.49   5478.56   45390.88   5536.16   79.201  3.5912 68.433  4.2094 10.76849       5.533137  
1 1 1 7   -6  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -6  20 o 46.423  3.3270 20916.15   2962.92   0.0000     0.0000    20916.15   2962.92   ?       ?      46.423  3.3270 0.000000       3.326981  
1 1 1 7   -6  21 o 50.760  2.3711 24934.07   2317.91   26537.38   3248.87   23271.91   3307.95   52.324  3.2309 48.966  3.5216 3.358089       4.779185  
1 1 1 7   -6  22 f 54.969  2.4190 29232.66   2561.60   25189.54   3592.24   33415.64   3653.85   50.943  3.6761 58.738  3.2336 -7.795078      4.895863  
1 1 1 7   -6  23 o 15.105  2.3365 2255.16    659.599   1995.81    914.557   2536.29    952.210   14.095  3.3994 15.922  3.2077 -1.826678      4.673942  
1 1 1 7   -6  24 o 117.816 3.5454 134153.80  8057.51   138556.09  11355.29  129689.40  11435.20  119.687 4.9232 115.778 5.1270 3.908463       7.108070  
1 1 1 7   -6  25 o 55.457  2.4377 29754.64   2604.36   30237.14   3651.75   29255.20   3715.33   55.856  3.4015 54.930  3.5209 0.9253654      4.895566  
1 1 1 7   -6  26 o 78.230  2.7993 59170.54   4222.39   60228.61   5926.41   58079.73   6017.35   78.881  3.9025 77.450  4.0370 1.430367       5.614841  
1 1 1 7   -6  27 o 37.824  2.2719 13864.28   1651.86   14137.13   2303.70   13575.53   2369.87   38.133  3.1565 37.348  3.3203 0.7845764      4.581207  
1 1 1 7   -5  0  f 164.943 4.5830 262907.31  14584.67  252943.50  20623.90  272875.00  20627.78  161.714 6.6178 167.985 6.3700 -6.270462      9.185415  
1 1 1 7   -5  1  o 127.790 3.7818 157825.00  9322.82   158253.41  13164.60  157394.09  13204.41  127.908 5.3412 127.559 5.3722 0.3496399      7.575537  
1 1 1 7   -5  2  o 26.525  2.1665 6839.14    1100.15   6973.01    1550.90   6703.55    1560.84   26.698  3.0635 26.159  3.1531 0.5384426      4.396262  
1 1 1 7   -5  3  o 179.214 6.9384 310594.69  23968.55  0.0000     0.0000    310594.69  23968.55  ?       ?      179.214 6.9384 0.000000       6.938435  
1 1 1 7   -5  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -5  5  o 76.567  2.7831 56683.88   4108.40   50163.18   5821.55   63153.77   5798.83   71.953  4.2078 80.786  3.7269 -8.832985      5.620968  
1 1 1 7   -5  6  f 112.958 4.9048 123438.70  10674.15  0.0000     0.0000    123438.70  10674.15  ?       ?      112.958 4.9048 0.000000       4.904822  
1 1 1 7   -5  7  o 103.425 4.6146 103493.40  9193.75   103493.40  9193.75   0.0000     0.0000    103.425 4.6146 ?       ?      0.000000       4.614596  
1 1 1 7   -5  8  o 221.049 5.8493 472151.31  24948.39  446530.69  35265.03  497822.19  35299.70  214.875 8.5151 226.915 8.0681 -12.04028      11.73034  
1 1 1 7   -5  9  f 266.873 9.8209 688646.38  50529.64  688646.38  50529.64  0.0000     0.0000    266.873 9.8209 ?       ?      0.000000       9.820949  
1 1 1 7   -5  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -5  11 o 147.866 5.9159 211461.00  16859.37  211461.00  16859.37  0.0000     0.0000    147.866 5.9159 ?       ?      0.000000       5.915905  
1 1 1 7   -5  12 o 166.996 4.6034 269489.00  14831.84  275823.81  20963.03  263139.41  20987.78  168.889 6.4390 164.947 6.6019 3.941284       9.222050  
1 1 1 7   -5  13 o 70.282  3.7405 47831.91   5058.72   47831.91   5058.72   0.0000     0.0000    70.282  3.7405 ?       ?      0.000000       3.740527  
1 1 1 7   -5  14 o 25.355  2.1891 6254.03    1061.44   6324.34    1485.96   6180.77    1516.72   25.405  3.0924 25.097  3.2022 0.3079529      4.451599  
1 1 1 7   -5  15 o 51.204  3.3571 25425.85   3301.36   25425.85   3301.36   0.0000     0.0000    51.204  3.3571 ?       ?      0.000000       3.357059  
1 1 1 7   -5  16 o 94.199  3.0739 85774.41   5584.58   83573.20   7856.85   88022.13   7939.39   92.929  4.3903 95.379  4.3215 -2.449921      6.160411  
1 1 1 7   -5  17 o 142.544 4.0715 196359.70  11196.71  206160.70  15789.13  186445.20  15880.33  146.010 5.6099 138.829 5.9368 7.181458       8.168037  
1 1 1 7   -5  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -5  19 o 119.114 5.0359 137245.70  11558.16  137245.70  11558.16  0.0000     0.0000    119.114 5.0359 ?       ?      0.000000       5.035913  
1 1 1 7   -5  20 o 136.419 4.1084 179864.00  10811.38  179975.09  14593.32  179728.70  16096.11  136.410 5.5512 136.292 6.1310 0.1184387      8.270754  
1 1 1 7   -5  21 o 29.759  1.6983 8579.21    971.995   11150.03   1832.06   7572.10    1146.69   33.863  2.8272 27.921  2.1430 5.942223       3.547592  
1 1 1 7   -5  22 o 34.076  1.7270 11240.98   1132.81   13305.74   2085.06   10376.28   1349.33   37.004  2.9419 32.710  2.1479 4.293774       3.642539  
1 1 1 7   -5  23 o 62.729  3.5732 38119.42   4310.79   38119.42   4310.79   0.0000     0.0000    62.729  3.5732 ?       ?      0.000000       3.573199  
1 1 1 7   -5  24 o 59.704  2.4915 34479.41   2866.36   31917.96   4024.64   37116.03   4083.27   57.377  3.6510 61.904  3.4290 -4.526245      5.008780  
1 1 1 7   -5  25 o 68.532  2.6347 45417.81   3480.55   46522.11   4887.02   44281.09   4958.25   69.314  3.6638 67.611  3.8128 1.703102       5.287814  
1 1 1 7   -5  26 f 95.660  3.1196 88455.49   5755.40   94248.92   8098.54   82543.74   8180.83   98.704  4.2586 92.343  4.6019 6.361015       6.269991  
1 1 1 7   -5  27 o 60.408  2.5236 35297.43   2937.55   35004.05   4119.63   35600.90   4189.91   60.103  3.5652 60.613  3.5955 -0.5102386     5.063465  
1 1 1 7   -4  0  o 131.182 3.8444 166311.50  9729.03   150431.59  13768.36  182147.91  13749.51  124.684 5.7333 137.246 5.1969 -12.56233      7.738104  
1 1 1 7   -4  1  o 108.629 3.3892 114054.10  7101.42   113755.70  10035.16  114353.50  10050.71  108.433 4.8041 108.718 4.7988 -0.2853470     6.790314  
1 1 1 7   -4  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -4  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -4  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -4  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -4  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -4  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -4  8  o 235.610 6.1949 536396.81  28163.02  507270.59  39815.39  565561.38  39841.67  229.025 9.0196 241.863 8.5432 -12.83760      12.42336  
1 1 1 7   -4  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -4  10 o 80.929  4.0191 63398.12   6261.76   0.0000     0.0000    63398.12   6261.76   ?       ?      80.929  4.0191 0.000000       4.019057  
1 1 1 7   -4  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -4  12 o 132.590 3.8485 169897.09  9843.98   169008.41  13913.43  170787.91  13929.57  132.186 5.4621 132.882 5.4395 -0.6961823     7.708616  
1 1 1 7   -4  13 o 106.936 3.3562 110527.80  6922.53   127948.90  9648.11   92043.29   9938.21   115.029 4.3510 97.489  5.2986 17.54015       6.856085  
1 1 1 7   -4  14 o 183.146 4.9735 324128.41  17574.68  323919.81  24819.38  324338.19  24889.46  183.020 7.0351 183.138 7.0505 -0.1177521     9.960057  
1 1 1 7   -4  15 o 142.173 4.0646 195338.09  11148.53  203827.91  15724.24  186756.50  15808.91  145.180 5.6189 138.946 5.9050 6.233994       8.151135  
1 1 1 7   -4  16 o 42.348  3.2207 17416.69   2614.20   17416.69   2614.20   0.0000     0.0000    42.348  3.2207 ?       ?      0.000000       3.220677  
1 1 1 7   -4  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -4  18 o 16.082  2.3021 2548.34    694.635   2129.84    970.319   2988.28    994.864   14.561  3.4951 17.332  3.0853 -2.771628      4.662097  
1 1 1 7   -4  19 o 105.023 3.2826 106609.50  6649.58   102308.30  9362.40   110987.80  9446.02   102.825 4.7274 107.113 4.5770 -4.288269      6.580066  
1 1 1 7   -4  20 o 115.420 3.5007 128754.30  7794.12   139908.20  10985.08  117446.80  11060.40  120.278 4.7385 110.163 5.2136 10.11488       7.045220  
1 1 1 7   -4  21 o 109.238 3.3664 115334.90  7093.28   111499.10  9997.80   119222.60  10065.37  107.349 4.8350 111.017 4.7054 -3.668602      6.746693  
1 1 1 7   -4  22 o 15.542  2.3131 2383.67    673.158   1823.03    936.123   2984.01    968.691   13.497  3.5460 17.331  3.0030 -3.833405      4.646719  
1 1 1 7   -4  23 o 110.605 3.3983 118238.60  7250.27   119349.60  10224.96  117115.10  10282.13  111.073 4.7779 110.023 4.8511 1.049850       6.808926  
1 1 1 7   -4  24 o 55.229  2.4393 29511.11   2595.36   33305.28   3647.95   25622.10   3693.26   58.640  3.2338 51.375  3.7482 7.265106       4.950372  
1 1 1 7   -4  25 o 63.869  2.5668 39452.89   3159.60   40526.26   4438.51   38350.16   4498.80   64.686  3.5668 62.911  3.7195 1.774910       5.153339  
1 1 1 7   -4  26 o 42.989  2.3021 17895.87   1904.23   18586.06   2671.91   17183.46   2714.57   43.757  3.1837 42.050  3.3710 1.707138       4.636729  
1 1 1 7   -3  0  o 97.591  4.4799 92157.91   8420.72   0.0000     0.0000    92157.91   8420.72   ?       ?      97.591  4.4799 0.000000       4.479920  
1 1 1 7   -3  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -3  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -3  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -3  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -3  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -3  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -3  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -3  8  o 114.939 3.4969 127684.70  7753.11   114771.60  10963.12  140604.59  10965.98  108.897 5.2283 120.578 4.7183 -11.68050      7.042548  
1 1 1 7   -3  9  o 116.668 4.9953 131674.41  11228.90  0.0000     0.0000    131674.41  11228.90  ?       ?      116.668 4.9953 0.000000       4.995290  
1 1 1 7   -3  10 o 168.899 4.6526 275666.00  15161.29  277096.41  21439.02  274235.09  21443.57  169.273 6.5707 168.394 6.6067 0.8789520      9.317857  
1 1 1 7   -3  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -3  12 o 18.484  3.2014 3394.22    1101.41   3394.22    1101.41   0.0000     0.0000    18.484  3.2014 ?       ?      0.000000       3.201393  
1 1 1 7   -3  13 o 33.303  2.2039 10756.13   1409.45   11351.89   1986.20   10151.82   2000.41   34.152  3.0433 32.261  3.2553 1.891464       4.456309  
1 1 1 7   -3  14 o 204.290 7.7296 403565.81  30440.15  403565.81  30440.15  0.0000     0.0000    204.290 7.7296 ?       ?      0.000000       7.729556  
1 1 1 7   -3  15 o 99.184  4.4831 95185.80   8564.97   95185.80   8564.97   0.0000     0.0000    99.184  4.4831 ?       ?      0.000000       4.483087  
1 1 1 7   -3  16 o 114.232 4.9366 126236.00  10864.67  0.0000     0.0000    126236.00  10864.67  ?       ?      114.232 4.9366 0.000000       4.936585  
1 1 1 7   -3  17 o 111.942 3.4234 121112.40  7392.16   116461.30  10421.54  125822.20  10486.95  109.712 4.9313 114.051 4.7718 -4.339355      6.862042  
1 1 1 7   -3  18 o 18.019  1.7065 3163.43    586.763   4315.47    1125.72   2733.67    687.549   20.947  2.8571 16.683  2.1866 4.263855       3.597823  
1 1 1 7   -3  19 f 86.444  2.9386 72238.93   4898.54   78672.55   6900.19   65702.14   6955.30   90.176  3.9720 82.371  4.3882 7.804947       5.918830  
1 1 1 7   -3  20 o 25.260  2.1818 6206.98    1053.91   7875.86    1478.44   4482.75    1502.76   28.429  2.7262 21.225  3.8061 7.204403       4.681725  
1 1 1 7   -3  21 o 136.576 3.9429 180263.50  10388.78  193222.00  14670.63  167229.41  14713.37  141.356 5.3839 131.472 5.8093 9.883911       7.920520  
1 1 1 7   -3  22 o 45.304  2.3117 19870.57   2015.91   20028.25   2837.19   19709.80   2864.87   45.426  3.2557 45.058  3.3156 0.3688354      4.646756  
1 1 1 7   -3  23 o 83.150  2.8798 66840.80   4617.37   70529.05   6511.76   63111.05   6548.30   85.372  3.9604 80.735  4.2145 4.637367       5.783282  
1 1 1 7   -3  24 o 77.606  2.7883 58230.12   4172.19   59834.96   5876.38   56598.80   5924.65   78.623  3.8822 76.454  4.0268 2.168510       5.593463  
1 1 1 7   -3  25 o 40.480  2.2791 15872.49   1774.51   16840.79   2493.70   14879.19   2525.68   41.645  3.1234 39.109  3.3771 2.536049       4.600039  
1 1 1 7   -3  26 o 56.602  2.4684 30994.80   2691.69   32151.37   3790.87   29818.81   3822.57   57.602  3.4232 55.455  3.5886 2.146935       4.959506  
1 1 1 7   -2  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -2  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -2  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -2  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -2  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -2  5  o 166.849 4.6221 269016.59  14879.08  250103.30  21049.07  287905.09  21035.33  160.795 6.7938 172.557 6.3230 -11.76234      9.280903  
1 1 1 7   -2  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -2  7  o 173.957 4.7869 292422.41  16066.30  281701.91  22744.23  303099.50  22698.19  170.663 6.9152 177.046 6.6504 -6.383408      9.594135  
1 1 1 7   -2  8  o 48.542  2.3685 22807.27   2213.70   25974.41   3140.56   19679.80   3120.83   51.769  3.1563 45.000  3.6217 6.769127       4.804058  
1 1 1 7   -2  9  o 223.975 5.9300 484733.59  25627.05  468758.31  36261.26  500675.31  36223.02  220.165 8.5446 227.558 8.2563 -7.393478      11.88173  
1 1 1 7   -2  10 o 84.724  2.9089 69394.04   4752.54   70250.31   6730.39   68542.47   6711.86   85.196  4.1027 84.150  4.1428 1.046364       5.830520  
1 1 1 7   -2  11 o 70.901  3.7783 48678.07   5154.68   0.0000     0.0000    48678.07   5154.68   ?       ?      70.901  3.7783 0.000000       3.778260  
1 1 1 7   -2  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -2  13 o 48.405  2.3471 22677.32   2187.50   24080.83   3087.25   21262.22   3099.97   49.834  3.2252 46.798  3.4544 3.036602       4.725961  
1 1 1 7   -2  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -2  15 o 58.009  2.4791 32552.42   2770.90   32845.46   3899.00   32253.40   3938.59   58.219  3.4838 57.685  3.5527 0.5332069      4.975788  
1 1 1 7   -2  16 o 166.349 4.5975 267407.59  14755.43  264491.31  20841.26  270338.59  20893.51  165.374 6.5386 167.197 6.4830 -1.822998      9.207757  
1 1 1 7   -2  17 o 128.105 3.7627 158601.41  9298.65   156859.91  13127.23  160355.09  13173.45  127.342 5.3498 128.758 5.3092 -1.415085      7.537122  
1 1 1 7   -2  18 f 83.871  2.8937 68004.24   4679.88   69863.15   6598.25   66122.52   6638.63   84.964  4.0328 82.646  4.1729 2.318100       5.803114  
1 1 1 7   -2  19 o 70.500  2.6642 48062.13   3620.86   48197.89   5104.72   47924.64   5136.77   70.550  3.7602 70.347  3.7951 0.2027130      5.342486  
1 1 1 7   -2  20 o 46.743  2.3317 21150.46   2098.21   23752.52   2957.60   18513.92   2977.13   49.499  3.1096 43.642  3.5633 5.857185       4.729394  
1 1 1 7   -2  21 o 24.133  2.1851 5669.81    1007.36   5162.34    1416.56   6188.99    1432.81   22.887  3.3002 25.137  3.0114 -2.250402      4.467595  
1 1 1 7   -2  22 o 63.890  2.5611 39478.35   3153.58   39307.80   4452.37   39650.04   4467.33   63.699  3.6344 63.977  3.6306 -0.2778206     5.137151  
1 1 1 7   -2  23 o 25.150  2.2054 6154.61    1060.34   6476.07    1482.67   5818.08    1517.02   25.718  3.0442 24.322  3.3159 1.395569       4.501378  
1 1 1 7   -2  24 o 78.871  2.8170 60144.09   4283.90   63845.70   6045.15   56409.97   6071.65   81.222  3.8650 76.321  4.1349 4.901634       5.659974  
1 1 1 7   -2  25 o 76.826  2.7824 57066.90   4121.36   60824.03   5814.93   53274.52   5842.14   79.275  3.8093 74.165  4.0948 5.110123       5.592714  
1 1 1 7   -2  26 o 83.391  2.9038 67230.77   4669.39   70713.68   6596.31   63732.63   6610.73   85.482  4.0069 81.132  4.2338 4.350426       5.829280  
1 1 1 7   -1  0  o 161.944 4.5173 253435.50  14113.84  259981.30  19977.36  246912.41  19942.67  163.964 6.3208 159.777 6.4765 4.186798       9.049735  
1 1 1 7   -1  1  o 165.791 4.6008 265617.59  14716.60  262550.81  20837.87  268669.50  20787.06  164.764 6.5619 166.680 6.4700 -1.915466      9.215208  
1 1 1 7   -1  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -1  3  f 99.742  4.5622 96263.22   8764.47   0.0000     0.0000    96263.22   8764.47   ?       ?      99.742  4.5622 0.000000       4.562164  
1 1 1 7   -1  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -1  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -1  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -1  7  o 163.069 4.5396 256969.20  14282.17  261680.00  20219.85  252278.59  20176.30  164.497 6.3769 161.507 6.4819 2.990707       9.092896  
1 1 1 7   -1  8  o 209.449 5.5954 423903.09  22612.49  430419.31  32016.53  417417.41  31941.40  210.981 7.8716 207.762 7.9756 3.219528       11.20593  
1 1 1 7   -1  9  o 62.147  2.5512 37356.38   3055.35   39130.44   4349.73   35628.57   4292.67   63.559  3.5579 60.632  3.6834 2.927513       5.121147  
1 1 1 7   -1  10 o 76.411  2.7739 56452.35   4086.52   55825.56   5806.57   57067.45   5752.23   75.932  3.9736 76.778  3.8921 -0.8463974     5.562200  
1 1 1 7   -1  11 o 90.503  3.0206 79178.41   5271.95   74063.81   7481.81   84222.13   7429.79   87.467  4.4438 93.301  4.1337 -5.834419      6.069206  
1 1 1 7   -1  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -1  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   -1  14 o 153.762 4.3223 228477.70  12822.26  228710.80  18124.05  228244.00  18142.79  153.780 6.1149 153.622 6.1276 0.1577606      8.656798  
1 1 1 7   -1  15 f 75.580  2.7558 55231.37   4015.70   54701.88   5667.95   55765.04   5690.22   75.164  3.9182 75.894  3.8953 -0.7300568     5.525023  
1 1 1 7   -1  16 o 151.219 4.2662 220982.70  12446.42  226986.30  17590.89  214964.09  17612.91  153.205 5.9568 149.079 6.1307 4.125732       8.548080  
1 1 1 7   -1  17 o 72.999  2.7105 51527.09   3814.60   51012.84   5387.16   52044.20   5402.20   72.582  3.8571 73.315  3.8287 -0.7335892     5.434756  
1 1 1 7   -1  18 o 147.465 4.1834 210148.00  11901.63  215306.09  16818.07  204973.50  16844.85  149.209 5.8478 145.573 6.0047 3.636322       8.381720  
1 1 1 7   -1  19 o 140.113 4.0209 189720.91  10868.96  184566.50  15362.44  194886.80  15379.63  138.133 5.7715 141.955 5.6211 -3.821991      8.056534  
1 1 1 7   -1  20 o 140.693 4.0339 191295.41  10949.11  192494.41  15490.58  190098.30  15478.18  141.077 5.6974 140.193 5.7290 0.8835297      8.079722  
1 1 1 7   -1  21 o 67.933  2.6287 44628.56   3442.19   44794.41   4869.13   44462.88   4866.86   68.008  3.7215 67.755  3.7339 0.2535782      5.271757  
1 1 1 7   -1  22 o 56.081  2.4557 30427.48   2653.18   33579.14   3756.12   27289.08   3748.21   58.877  3.3168 53.033  3.6826 5.843689       4.956067  
1 1 1 7   -1  23 o 55.832  2.4599 30157.86   2645.84   34406.23   3741.30   25907.34   3742.25   59.603  3.2628 51.660  3.7771 7.943176       4.991212  
1 1 1 7   -1  24 o 28.927  2.2087 8126.75    1224.54   9502.70    1732.26   6752.38    1731.26   31.236  2.9049 26.211  3.5082 5.024834       4.554789  
1 1 1 7   -1  25 o 47.765  2.3836 22085.34   2191.79   24625.18   3102.23   19553.89   3097.10   50.398  3.2039 44.856  3.6056 5.542328       4.823448  
1 1 1 7   0   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   0   1  o 153.301 4.3269 227110.30  12797.33  227687.70  18126.06  226536.50  18070.37  153.435 6.1295 153.046 6.1262 0.3888397      8.666121  
1 1 1 7   0   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   0   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   0   4  o 86.117  2.9631 71695.20   4920.53   66527.88   6981.79   76794.65   6935.80   82.889  4.3771 89.088  4.0419 -6.198906      5.957784  
1 1 1 7   0   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   0   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   0   7  o 199.293 5.3578 383794.19  20602.19  413991.19  29150.66  353658.31  29121.14  206.931 7.3059 191.215 7.9030 15.71606       10.76265  
1 1 1 7   0   8  o 33.359  2.2231 10792.90   1424.02   12330.94   2024.13   9285.65    2003.76   35.612  2.9702 30.821  3.4242 4.791000       4.532896  
1 1 1 7   0   9  o 176.202 4.8486 300018.19  16483.16  272604.69  23365.48  327176.00  23256.31  167.867 7.2243 183.956 6.5568 -16.08961      9.756150  
1 1 1 7   0   10 f 116.683 3.5478 131587.09  7985.22   126721.90  11345.71  136362.70  11240.64  114.442 5.1467 118.734 4.9127 -4.291916      7.115009  
1 1 1 7   0   11 o 196.883 7.5286 374844.69  28572.70  374844.69  28572.70  0.0000     0.0000    196.883 7.5286 ?       ?      0.000000       7.528595  
1 1 1 7   0   12 o 174.997 6.7854 296151.91  22888.24  0.0000     0.0000    296151.91  22888.24  ?       ?      174.997 6.7854 0.000000       6.785397  
1 1 1 7   0   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   0   14 o 14.551  2.4068 2098.97    652.725   2237.21    937.840   1969.08    909.020   14.927  3.3372 14.001  3.3969 0.9260950      4.761908  
1 1 1 7   0   15 o 134.119 3.9003 173839.30  10091.58  184479.09  14284.32  163237.09  14259.02  138.117 5.3655 129.895 5.6980 8.221832       7.826641  
1 1 1 7   0   16 o 119.594 3.5961 138232.30  8296.10   139794.80  11746.23  136677.20  11718.73  120.215 5.0709 118.863 5.1171 1.352402       7.204078  
1 1 1 7   0   17 o 87.627  2.9721 74229.35   5022.31   72798.08   7111.81   75653.26   7093.46   86.724  4.2594 88.416  4.1660 -1.692787      5.957993  
1 1 1 7   0   18 o 94.294  3.0925 85948.10   5623.92   93132.09   7967.07   78813.11   7939.86   98.118  4.2144 90.228  4.5715 7.889931       6.217676  
1 1 1 7   0   19 o 143.860 4.1075 200002.09  11399.88  200023.20  16143.13  199981.09  16100.70  143.808 5.8247 143.794 5.8099 0.1457214E-01  8.226917  
1 1 1 7   0   20 o 106.257 3.3184 109129.60  6801.23   120585.40  9645.30   97800.71   9591.70   111.660 4.4820 100.518 4.9564 11.14206       6.682354  
1 1 1 7   0   21 o 93.516  3.0772 84535.34   5549.74   89856.99   7874.53   79283.41   7822.77   96.373  4.2414 90.502  4.4898 5.871254       6.176388  
1 1 1 7   0   22 o 60.419  2.5292 35310.70   2944.64   41280.58   4185.68   29460.91   4143.36   65.299  3.3301 55.097  3.9196 10.20249       5.143256  
1 1 1 7   0   23 o 38.779  2.3091 14572.16   1721.46   11907.93   2418.27   17309.21   2451.10   34.928  3.6384 42.231  3.0255 -7.302494      4.731924  
1 1 1 7   0   24 o 36.738  2.2910 13082.96   1617.34   14110.57   2297.15   12072.86   2277.51   38.097  3.1504 35.196  3.3927 2.900860       4.629810  
1 1 1 7   0   25 o 40.939  2.3221 16236.00   1828.38   17506.21   2607.07   15006.58   2564.87   42.458  3.2031 39.274  3.4156 3.184448       4.682565  
1 1 1 7   1   0  o 194.503 5.2537 365569.41  19716.29  364169.09  27916.13  366963.00  27850.07  194.058 7.4629 194.803 7.4164 -0.7458649     10.52128  
1 1 1 7   1   1  o 127.361 3.7715 156766.70  9266.17   156306.41  13127.19  157223.80  13081.61  127.117 5.3594 127.491 5.3249 -0.3746262     7.554935  
1 1 1 7   1   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   1   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   1   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   1   5  o 180.711 4.9387 315566.59  17219.38  323912.50  24390.78  307273.69  24313.18  183.023 6.9131 178.246 7.0771 4.776047       9.893248  
1 1 1 7   1   6  o 131.735 3.8631 167716.59  9817.47   166814.91  13924.34  168608.00  13844.01  131.322 5.5026 132.029 5.4412 -0.7077179     7.738577  
1 1 1 7   1   7  o 143.466 4.1171 198908.30  11395.09  182227.70  16139.69  215487.50  16090.60  137.239 6.1049 149.282 5.5912 -12.04260      8.278325  
1 1 1 7   1   8  o 100.582 3.2284 97788.98   6262.82   89636.10   8878.88   105861.80  8835.20   96.228  4.7929 104.614 4.3829 -8.385338      6.494703  
1 1 1 7   1   9  o 141.320 4.0649 193005.30  11082.47  186317.30  15716.11  199620.50  15630.21  138.783 5.8771 143.671 5.6443 -4.887131      8.148540  
1 1 1 7   1   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   1   11 o 102.807 3.2709 102161.20  6485.83   99936.48   9238.50   104323.30  9107.61   101.623 4.7203 103.842 4.5526 -2.218674      6.557958  
1 1 1 7   1   12 f 192.612 5.2047 358495.00  19342.56  364641.41  27434.02  352419.41  27275.68  194.189 7.3285 190.899 7.4126 3.290100       10.42369  
1 1 1 7   1   13 o 143.361 5.8023 198779.09  16031.02  0.0000     0.0000    198779.09  16031.02  ?       ?      143.361 5.8023 0.000000       5.802292  
1 1 1 7   1   14 o 29.856  3.2583 8709.45    1848.19   8709.45    1848.19   0.0000     0.0000    29.856  3.2583 ?       ?      0.000000       3.258294  
1 1 1 7   1   15 o 59.461  3.5625 34262.37   4072.11   0.0000     0.0000    34262.37   4072.11   ?       ?      59.461  3.5625 0.000000       3.562500  
1 1 1 7   1   16 o 160.187 4.4754 247967.50  13831.26  251480.59  19612.81  244491.70  19508.30  161.258 6.3100 158.995 6.3663 2.262283       8.963555  
1 1 1 7   1   17 o 183.665 4.9987 325966.91  17713.74  338272.00  25102.82  313762.81  24999.52  187.039 6.9618 180.117 7.2015 6.922455       10.01639  
1 1 1 7   1   18 o 126.359 3.7445 154309.91  9127.43   153453.50  12962.10  155152.20  12854.84  125.950 5.3411 126.650 5.2672 -0.6995544     7.501434  
1 1 1 7   1   19 o 75.693  2.7743 55397.38   4048.58   52645.07   5775.27   58056.95   5677.12   73.725  4.0721 77.447  3.8074 -3.721260      5.574766  
1 1 1 7   1   20 o 39.630  2.2756 15215.37   1734.32   18716.76   2489.08   11911.46   2417.87   43.928  2.9512 34.933  3.6371 8.994160       4.683841  
1 1 1 7   1   21 o 26.625  2.2098 6892.33    1126.02   6608.69    1616.04   7159.97    1569.81   25.953  3.2988 27.058  3.0576 -1.105629      4.497883  
1 1 1 7   1   22 o 81.320  2.8817 63935.02   4518.50   63078.32   6432.97   64769.27   6348.11   80.718  4.1406 81.801  4.0308 -1.083046      5.778625  
1 1 1 7   1   23 o 13.488  2.7498 1821.06    691.968   1717.97    983.639   1922.07    973.619   13.167  3.7103 13.854  3.6050 -0.6871033     5.173186  
1 1 1 7   1   24 o 40.089  2.3270 15570.71   1793.82   15086.03   2575.47   16027.37   2499.92   39.378  3.4206 40.614  3.2134 -1.235882      4.693232  
1 1 1 7   2   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   2   1  o 117.718 3.5728 133932.41  8112.93   134284.00  11496.46  133583.59  11450.51  117.818 5.0645 117.510 5.0575 0.3079224      7.157373  
1 1 1 7   2   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   2   3  o 192.429 5.2133 357814.50  19355.75  360768.50  27392.47  354868.81  27353.90  193.152 7.3569 191.562 7.4080 1.590118       10.44042  
1 1 1 7   2   4  o 248.733 9.2457 598226.81  44335.05  598226.81  44335.05  0.0000     0.0000    248.733 9.2457 ?       ?      0.000000       9.245721  
1 1 1 7   2   5  o 182.111 4.9764 320475.50  17485.32  310452.59  24763.57  330440.91  24692.53  179.164 7.1715 184.860 6.9289 -5.695938      9.971971  
1 1 1 7   2   6  f 213.038 5.6930 438555.09  23401.40  419877.81  33146.93  457114.91  33042.46  208.363 8.2538 217.434 7.8820 -9.070862      11.41272  
1 1 1 7   2   7  o 213.325 5.7039 439736.31  23477.43  414457.59  33253.40  464859.69  33151.04  207.009 8.3350 219.272 7.8412 -12.26358      11.44366  
1 1 1 7   2   8  o 209.982 7.9651 426371.50  32241.48  426371.50  32241.48  0.0000     0.0000    209.982 7.9651 ?       ?      0.000000       7.965103  
1 1 1 7   2   9  o 32.873  3.1818 10532.34   1994.70   0.0000     0.0000    10532.34   1994.70   ?       ?      32.873  3.1818 0.000000       3.181758  
1 1 1 7   2   10 o 106.187 3.3362 108986.20  6833.14   106514.30  9712.09   111409.20  9615.66   104.918 4.8061 107.313 4.6508 -2.395470      6.687919  
1 1 1 7   2   11 o 99.969  3.2117 96601.16   6192.44   97118.30   8820.22   96098.51   8695.98   100.184 4.5708 99.658  4.5302 0.5266190      6.435462  
1 1 1 7   2   12 o 142.973 4.1037 197545.70  11319.14  193628.50  16076.69  201396.30  15939.57  141.484 5.8967 144.306 5.7310 -2.821564      8.222864  
1 1 1 7   2   13 o 99.752  3.2179 96182.15   6191.00   97652.14   8809.94   94748.02   8701.84   100.461 4.5528 98.952  4.5659 1.508820       6.447926  
1 1 1 7   2   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   2   15 o 75.660  3.9937 55429.02   5814.67   55429.02   5814.67   0.0000     0.0000    75.660  3.9937 ?       ?      0.000000       3.993662  
1 1 1 7   2   16 o 101.045 3.2413 98691.27   6316.82   101537.10  9007.08   95936.77   8861.36   102.443 4.5642 99.569  4.6209 2.873604       6.495001  
1 1 1 7   2   17 o 155.040 4.3548 232288.80  13026.02  247102.20  18511.61  217760.09  18332.85  159.857 6.0070 150.038 6.3413 9.818970       8.734754  
1 1 1 7   2   18 o 53.791  2.4545 27997.88   2543.07   27046.42   3659.32   28886.65   3536.70   52.801  3.6104 54.591  3.3711 -1.790142      4.939519  
1 1 1 7   2   19 o 101.627 3.2437 99830.38   6358.04   105856.80  9083.67   94042.12   8902.33   104.606 4.5071 98.576  4.6898 6.030243       6.504429  
1 1 1 7   2   20 o 47.542  2.3662 21878.75   2165.65   27632.73   3124.04   16555.63   3004.80   53.408  3.0414 41.231  3.8170 12.17770       4.880564  
1 1 1 7   2   21 o 60.621  2.5651 35548.07   2996.16   33164.95   4294.11   37808.93   4182.51   58.481  3.8231 62.478  3.4802 -3.996777      5.169905  
1 1 1 7   2   22 o 64.272  2.6096 39954.43   3232.45   48313.76   4651.62   32148.09   4495.13   70.652  3.4193 57.557  4.0703 13.09600       5.315938  
1 1 1 7   2   23 o 120.758 3.6295 140935.80  8454.74   154288.70  12057.57  128020.20  11858.53  126.309 4.9527 115.019 5.3533 11.28979       7.292950  
1 1 1 7   2   24 o 8.1498  2.6120 624.363    465.251   245.120    690.869   939.077    629.353   7.6135  3.0641 9.8637  3.0204 -2.250259      4.302531  
1 1 1 7   3   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   3   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   3   2  f 161.231 4.4948 251208.50  13981.94  271732.50  19814.70  230854.59  19732.44  167.641 6.1307 154.479 6.6297 13.16206       9.029847  
1 1 1 7   3   3  f 278.977 10.264 752527.62  55207.00  752527.62  55207.00  0.0000     0.0000    278.977 10.264 ?       ?      0.000000       10.26450  
1 1 1 7   3   4  o 172.698 4.7677 288208.00  15885.70  285982.41  22493.83  290422.69  22437.81  171.962 6.7867 173.296 6.7171 -1.334595      9.548751  
1 1 1 7   3   5  o 201.775 5.4344 393415.00  21157.13  371290.50  29967.99  415400.41  29873.64  195.930 7.9365 207.277 7.4751 -11.34706      10.90252  
1 1 1 7   3   6  o 189.929 5.1585 348579.09  18903.48  334348.09  26780.49  362710.81  26686.87  185.930 7.4735 193.680 7.1471 -7.750214      10.34090  
1 1 1 7   3   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   3   8  o 114.893 4.9633 127701.30  10986.81  0.0000     0.0000    127701.30  10986.81  ?       ?      114.893 4.9633 0.000000       4.963349  
1 1 1 7   3   9  o 110.411 3.4307 117825.90  7306.27   115673.10  10409.49  119916.40  10257.43  109.339 4.9426 111.337 4.7817 -1.998451      6.877030  
1 1 1 7   3   10 o 271.193 7.0475 710640.31  36878.60  722954.00  52248.41  698415.00  52060.53  273.445 9.9104 268.753 10.048 4.692108       14.11325  
1 1 1 7   3   11 o 168.384 4.6669 273988.91  15161.48  266317.09  21529.94  281536.09  21354.27  165.937 6.7325 170.629 6.4922 -4.692352      9.352817  
1 1 1 7   3   12 o 65.133  2.6186 41030.03   3287.04   38269.66   4692.74   43688.87   4605.63   62.835  3.8862 67.170  3.5632 -4.335464      5.272500  
1 1 1 7   3   13 o 104.323 3.3102 105196.10  6660.66   101781.30  9471.62   108536.80  9368.43   102.556 4.7956 105.921 4.5908 -3.365082      6.638734  
1 1 1 7   3   14 o 92.248  4.3283 82350.83   7689.30   0.0000     0.0000    82350.83   7689.30   ?       ?      92.248  4.3283 0.000000       4.328256  
1 1 1 7   3   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   3   16 o 74.147  3.9641 53238.81   5655.76   53238.81   5655.76   0.0000     0.0000    74.147  3.9641 ?       ?      0.000000       3.964133  
1 1 1 7   3   17 o 101.095 3.2353 98787.36   6308.23   103959.50  9012.03   93818.66   8833.04   103.662 4.5125 98.460  4.6586 5.202507       6.485738  
1 1 1 7   3   18 o 142.615 4.0807 196556.30  11227.53  209044.41  15990.47  184413.09  15768.12  147.028 5.6421 138.069 5.9274 8.958954       8.183365  
1 1 1 7   3   19 o 57.596  2.4915 32091.97   2764.79   40076.92   3990.28   24718.73   3834.39   64.343  3.2215 50.440  3.9683 13.90355       5.111269  
1 1 1 7   3   20 o 96.782  3.1645 90542.32   5906.78   95581.51   8444.88   85715.62   8264.93   99.394  4.4105 94.107  4.5613 5.287239       6.344876  
1 1 1 7   3   21 o 48.883  2.4227 23130.70   2280.02   22488.66   3297.80   23718.62   3155.77   48.127  3.5737 49.450  3.3238 -1.323067      4.880486  
1 1 1 7   3   22 o 110.200 3.4036 117375.40  7234.85   136892.30  10333.50  98609.63   10132.70  118.981 4.5053 100.921 5.2167 18.06052       6.892838  
1 1 1 7   3   23 o 35.706  2.2918 12361.49   1571.97   14522.10   2284.04   10417.00   2166.79   38.658  3.0850 32.659  3.4894 5.998444       4.657598  
1 1 1 7   4   0  o 216.409 5.7529 452541.31  24021.95  491813.81  33997.29  413384.81  33947.09  225.548 7.8168 206.732 8.5211 18.81593       11.56341  
1 1 1 7   4   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   4   2  o 104.066 3.2959 104677.80  6615.52   108107.30  9380.25   101283.90  9331.44   105.710 4.6059 102.307 4.7358 3.402893       6.606202  
1 1 1 7   4   3  o 91.275  3.0594 80535.81   5385.27   86920.77   7639.13   74227.88   7592.92   94.785  4.1836 87.561  4.5054 7.224174       6.148230  
1 1 1 7   4   4  o 200.390 5.3926 388031.91  20850.30  416699.19  29508.28  359448.00  29465.32  207.605 7.3717 192.775 7.9316 14.82996       10.82827  
1 1 1 7   4   5  o 213.903 8.0972 442442.59  33388.39  442442.59  33388.39  0.0000     0.0000    213.903 8.0972 ?       ?      0.000000       8.097165  
1 1 1 7   4   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   4   7  o 178.191 4.8866 306828.59  16800.07  313206.50  23813.40  300508.81  23704.76  179.970 6.8642 176.274 6.9771 3.695679       9.787598  
1 1 1 7   4   8  f 134.935 3.9619 175963.09  10313.04  142710.59  14644.31  208680.91  14526.09  121.409 6.2670 146.919 5.1275 -25.50985      8.097353  
1 1 1 7   4   9  o 27.651  2.2276 7430.96    1179.48   8951.22    1696.12   6007.38    1641.30   30.305  2.9348 24.691  3.5434 5.613615       4.600952  
1 1 1 7   4   10 o 179.574 4.9393 311611.50  17112.96  289687.09  24309.97  333148.59  24094.24  173.053 7.2904 185.624 6.7324 -12.57060      9.923434  
1 1 1 7   4   11 o 30.931  2.2801 9288.29    1352.42   7505.01    1942.79   10964.92   1883.80   27.628  3.7369 33.570  2.9352 -5.941656      4.751861  
1 1 1 7   4   12 o 29.223  2.2804 8296.57    1276.79   7672.15    1823.28   8897.42    1788.53   27.976  3.4475 30.195  3.1116 -2.219044      4.644083  
1 1 1 7   4   13 o 120.642 3.6494 140668.41  8492.75   134515.70  12095.02  146652.09  11927.87  117.908 5.3254 123.135 5.0265 -5.227135      7.322962  
1 1 1 7   4   14 o 103.413 3.3014 103369.00  6584.79   99360.94   9392.88   107242.40  9233.77   101.325 4.8139 105.288 4.5520 -3.962364      6.625233  
1 1 1 7   4   15 o 18.193  3.1483 3288.16    1066.13   0.0000     0.0000    3288.16    1066.13   ?       ?      18.193  3.1483 0.000000       3.148307  
1 1 1 7   4   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   4   17 o 50.833  3.5018 25069.18   3416.63   25069.18   3416.63   0.0000     0.0000    50.833  3.5018 ?       ?      0.000000       3.501769  
1 1 1 7   4   18 f 41.850  2.3056 16963.35   1856.19   21220.57   2690.73   13097.86   2563.95   46.783  2.9939 36.646  3.6723 10.13698       4.738021  
1 1 1 7   4   19 o 109.163 3.3969 115178.10  7152.56   123653.60  10215.74  107028.10  10017.65  113.066 4.6887 105.164 4.9464 7.901070       6.815458  
1 1 1 7   4   20 o 45.955  2.3737 20446.25   2099.43   25980.73   3046.36   15440.03   2897.32   51.781  3.0600 39.805  3.8157 11.97577       4.891133  
1 1 1 7   4   21 o 79.868  2.8679 61674.46   4416.26   62151.58   6342.48   61225.43   6152.90   80.123  4.1127 79.527  4.0193 0.5960159      5.750582  
1 1 1 7   4   22 o 39.091  2.3347 14808.18   1754.52   15287.10   2552.08   14378.96   2416.05   39.646  3.3649 38.449  3.2853 1.197498       4.702738  
1 1 1 7   5   0  f 125.907 3.7339 153206.91  9068.91   170844.41  12832.50  135608.50  12818.26  132.921 5.0080 118.373 5.6233 14.54727       7.530037  
1 1 1 7   5   1  o 261.108 6.8097 658774.62  34308.91  684933.31  48540.22  632659.12  48500.07  266.165 9.4583 255.779 9.8369 10.38606       13.64640  
1 1 1 7   5   2  o 168.347 4.6601 273870.50  15136.00  281114.81  21425.46  266653.00  21385.68  170.500 6.5189 166.044 6.6828 4.456650       9.335765  
1 1 1 7   5   3  o 345.999 12.539 1157496.00 83648.42  0.0000     0.0000    1157496.00 83648.42  ?       ?      345.999 12.539 0.000000       12.53926  
1 1 1 7   5   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   5   5  o 237.898 8.8689 547248.88  40675.08  0.0000     0.0000    547248.88  40675.08  ?       ?      237.898 8.8689 0.000000       8.868878  
1 1 1 7   5   6  f 239.891 6.3257 556071.31  29280.34  531446.38  41465.86  580560.69  41351.68  234.421 9.1771 245.046 8.7521 -10.62428      12.68142  
1 1 1 7   5   7  o 215.745 5.7371 449767.41  23882.32  484232.31  33835.96  415551.09  33713.77  223.800 7.8408 207.278 8.4398 16.52257       11.51993  
1 1 1 7   5   8  o 132.309 3.8868 169180.70  9920.50   164291.70  14105.86  173965.59  13954.79  130.318 5.6181 134.116 5.3989 -3.797791      7.791679  
1 1 1 7   5   9  o 62.297  2.5925 37539.64   3112.14   30888.83   4460.54   43848.12   4344.23   56.408  4.1231 67.303  3.3529 -10.89505      5.314289  
1 1 1 7   5   10 o 68.337  2.6787 45162.03   3528.25   39350.30   5061.38   50655.82   4920.99   63.703  4.1365 72.343  3.5330 -8.640076      5.439904  
1 1 1 7   5   11 o 130.171 3.8388 163759.70  9639.79   161710.20  13729.05  165752.59  13538.38  129.293 5.5110 130.908 5.3665 -1.614975      7.692276  
1 1 1 7   5   12 o 119.110 3.6124 137117.70  8299.88   137376.91  11829.42  136866.41  11648.28  119.166 5.1524 118.947 5.0826 0.2190018      7.237375  
1 1 1 7   5   13 o 52.411  2.4587 26583.13   2481.66   25863.47   3576.43   27251.41   3446.38   51.628  3.6098 53.017  3.3837 -1.388687      4.947733  
1 1 1 7   5   14 o 74.445  2.7826 53588.88   3993.40   51414.59   5742.80   55624.62   5556.82   72.855  4.0982 75.803  3.8081 -2.948334      5.594317  
1 1 1 7   5   15 o 79.302  2.8683 60804.75   4385.47   56644.56   6303.78   64706.66   6104.98   76.471  4.2856 81.769  3.8771 -5.297409      5.779138  
1 1 1 7   5   16 o 88.637  3.0252 75951.78   5170.91   73055.45   7438.30   78660.54   7193.40   86.868  4.4487 90.161  4.1423 -3.293846      6.078656  
1 1 1 7   5   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   5   18 o 93.456  4.4837 84530.85   8068.69   84530.85   8068.69   0.0000     0.0000    93.456  4.4837 ?       ?      0.000000       4.483670  
1 1 1 7   5   19 f 70.128  2.7129 47559.05   3667.17   47497.62   5291.81   47615.80   5086.61   70.025  3.9289 70.121  3.7701 -0.9605408E-01 5.445122  
1 1 1 7   5   20 o 90.997  3.0597 80046.65   5369.35   84406.71   7721.42   75964.22   7471.55   93.396  4.2924 88.588  4.3808 4.808586       6.133214  
1 1 1 7   5   21 o 135.131 3.9245 176471.59  10230.75  192143.50  14617.42  161422.70  14323.96  140.960 5.3795 129.167 5.7567 11.79333       7.879006  
1 1 1 7   5   22 o 28.250  2.2886 7756.57    1237.90   10273.25   1816.94   5576.35    1691.12   32.486  2.9275 23.732  3.8194 8.753986       4.812294  
1 1 1 7   6   0  o 202.567 7.7015 396793.00  30073.43  0.0000     0.0000    396793.00  30073.43  ?       ?      202.567 7.7015 0.000000       7.701521  
1 1 1 7   6   1  o 175.709 4.8222 298342.69  16347.75  294657.69  23122.85  302025.41  23115.57  174.551 6.8729 176.727 6.7855 -2.175507      9.658115  
1 1 1 7   6   2  o 154.705 6.1733 231471.80  18406.93  231471.80  18406.93  0.0000     0.0000    154.705 6.1733 ?       ?      0.000000       6.173349  
1 1 1 7   6   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   6   4  o 119.720 3.6189 138526.41  8357.42   141732.91  11816.38  135316.91  11821.98  121.047 5.0659 118.266 5.1887 2.781746       7.251662  
1 1 1 7   6   5  o 168.650 4.6745 274855.91  15209.98  259321.41  21536.07  290315.81  21484.35  163.735 6.8257 173.275 6.4315 -9.539963      9.378388  
1 1 1 7   6   6  o 100.046 3.2262 96750.27   6225.19   96448.66   8840.53   97046.92   8767.41   99.836  4.5976 100.148 4.5450 -0.3122177     6.464851  
1 1 1 7   6   7  o 64.093  2.6059 39731.83   3218.76   40382.63   4585.25   39099.57   4519.50   64.564  3.6928 63.526  3.6999 1.037773       5.227479  
1 1 1 7   6   8  o 52.484  2.4517 26656.42   2478.13   22221.02   3544.17   30899.15   3466.34   47.815  3.8712 56.478  3.1910 -8.663353      5.016877  
1 1 1 7   6   9  o 141.806 4.0936 194334.70  11199.00  182298.70  15932.01  206090.09  15745.19  137.270 6.0246 145.986 5.5952 -8.716110      8.222000  
1 1 1 7   6   10 o 162.745 4.5381 255948.30  14248.96  257435.00  20264.40  254494.41  20039.63  163.153 6.4441 162.219 6.4094 0.9345856      9.088821  
1 1 1 7   6   11 o 73.384  2.7639 52072.96   3910.03   48047.86   5601.85   55896.95   5460.12   70.419  4.1374 75.993  3.7319 -5.573730      5.571849  
1 1 1 7   6   12 o 93.133  3.1072 83847.30   5580.77   80968.66   7977.54   86606.23   7809.93   91.459  4.5307 94.608  4.2857 -3.149391      6.236521  
1 1 1 7   6   13 f 68.537  2.6810 45427.18   3541.71   44408.45   5086.41   46385.98   4934.51   67.703  3.9068 69.211  3.7053 -1.507004      5.384466  
1 1 1 7   6   14 o 103.310 3.2921 103163.10  6559.83   103563.60  9387.18   102780.80  9170.62   103.456 4.7108 103.067 4.6191 0.3883972      6.597509  
1 1 1 7   6   15 o 107.119 3.3536 110907.60  6928.98   116850.10  9928.40   105265.00  9674.65   109.906 4.6884 104.299 4.8161 5.606728       6.721366  
1 1 1 7   6   16 o 99.277  3.2087 95269.10   6143.78   98103.30   8820.12   92597.85   8562.83   100.693 4.5474 97.821  4.5451 2.872009       6.429404  
1 1 1 7   6   17 o 85.162  2.9475 70114.84   4840.28   77024.30   6962.52   63652.30   6733.59   89.221  4.0514 81.076  4.3161 8.144859       5.919677  
1 1 1 7   6   18 o 53.467  3.4279 27717.06   3520.81   0.0000     0.0000    27717.06   3520.81   ?       ?      53.467  3.4279 0.000000       3.427867  
1 1 1 7   6   19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   6   20 o 26.891  3.3857 7093.28    1719.39   7093.28    1719.39   0.0000     0.0000    26.891  3.3857 ?       ?      0.000000       3.385663  
1 1 1 7   6   21 o 52.718  2.4734 26894.85   2511.11   27700.78   3648.35   26169.36   3461.51   53.443  3.5551 51.943  3.4706 1.499283       4.968304  
1 1 1 7   7   0  f 144.266 4.1523 201133.91  11556.69  0.0000     0.0000    201133.91  11556.69  ?       ?      144.266 4.1523 0.000000       4.152339  
1 1 1 7   7   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   7   2  o 168.475 6.6052 274495.41  21449.13  0.0000     0.0000    274495.41  21449.13  ?       ?      168.475 6.6052 0.000000       6.605233  
1 1 1 7   7   3  o 58.327  2.5078 32910.50   2818.15   30996.89   3971.14   34851.99   3999.96   56.540  3.6565 59.978  3.4681 -3.437984      5.039631  
1 1 1 7   7   4  o 161.636 4.5131 252471.59  14073.97  246705.09  19887.60  258256.70  19919.64  159.711 6.4612 163.418 6.3237 -3.707672      9.040843  
1 1 1 7   7   5  o 85.143  2.9421 70083.69   4830.34   74116.39   6842.06   66076.63   6820.27   87.517  4.0593 82.611  4.2897 4.905342       5.905849  
1 1 1 7   7   6  o 44.018  2.3337 18762.36   1976.79   19215.95   2798.59   18310.70   2792.62   44.489  3.2804 43.417  3.3567 1.072227       4.693381  
1 1 1 7   7   7  o 58.283  2.5149 32861.73   2824.06   30743.51   4008.80   34948.61   3979.03   56.304  3.7074 60.062  3.4449 -3.758537      5.060819  
1 1 1 7   7   8  o 152.756 4.3361 225500.59  12778.82  193976.80  18134.04  256596.50  18010.56  141.578 6.6510 162.913 5.7335 -21.33517      8.781116  
1 1 1 7   7   9  o 120.370 3.6495 140035.50  8473.97   115605.30  12063.62  163831.30  11905.94  109.268 5.7369 130.170 4.7441 -20.90224      7.444374  
1 1 1 7   7   10 o 80.530  2.8723 62700.02   4459.84   57111.31   6373.32   68062.55   6243.03   76.785  4.3153 83.867  3.8649 -7.082466      5.793052  
1 1 1 7   7   11 o 105.755 3.3523 108103.80  6837.91   95917.96   9745.01   119922.90  9597.23   99.537  5.0864 111.353 4.4720 -11.81602      6.772743  
1 1 1 7   7   12 o 15.985  2.3417 2519.91    701.471   1951.82    987.607   3098.29    996.512   13.960  3.6298 17.664  3.0303 -3.703521      4.728474  
1 1 1 7   7   13 o 64.281  2.6079 39964.37   3230.68   39448.40   4650.99   40445.45   4490.96   63.804  3.7917 64.619  3.6131 -0.8143272     5.237510  
1 1 1 7   7   14 o 64.581  2.6111 40338.78   3249.91   39266.65   4693.50   41326.28   4504.45   63.654  3.8358 65.322  3.5844 -1.668251      5.249938  
1 1 1 7   7   15 o 22.094  2.2545 4762.75    948.515   3540.52    1376.63   5867.41    1308.75   18.799  3.9191 24.489  2.8187 -5.689865      4.827426  
1 1 1 7   7   16 o 104.072 3.2831 104688.90  6590.28   119220.60  9446.97   90912.60   9198.13   111.028 4.4147 96.906  4.9312 14.12209       6.618576  
1 1 1 7   7   17 f 139.863 4.0151 189044.50  10833.87  207620.59  15461.98  171129.00  15184.58  146.532 5.4735 132.994 5.9270 13.53831       8.067759  
1 1 1 7   7   18 o 36.067  2.3417 12614.02   1622.27   10170.52   2348.59   14843.72   2243.49   32.225  3.8499 39.093  2.9944 -6.867954      4.877314  
1 1 1 7   7   19 o 94.922  3.1535 87098.21   5772.80   82228.99   8279.54   91704.75   8053.11   92.163  4.6670 97.359  4.2937 -5.195564      6.341639  
1 1 1 7   7   20 o 51.151  2.4823 25323.66   2444.78   20671.39   3515.41   29681.25   3402.25   46.096  3.9881 55.350  3.1965 -9.253819      5.111023  
1 1 1 7   8   0  o 105.177 3.3378 106924.00  6771.18   0.0000     0.0000    106924.00  6771.18   ?       ?      105.177 3.3378 0.000000       3.337842  
1 1 1 7   8   1  o 160.313 4.5287 248360.30  14006.59  0.0000     0.0000    248360.30  14006.59  ?       ?      160.313 4.5287 0.000000       4.528665  
1 1 1 7   8   2  o 49.622  2.4282 23833.87   2319.89   0.0000     0.0000    23833.87   2319.89   ?       ?      49.622  2.4282 0.000000       2.428174  
1 1 1 7   8   3  o 85.201  2.9880 70182.06   4908.82   0.0000     0.0000    70182.06   4908.82   ?       ?      85.201  2.9880 0.000000       2.987955  
1 1 1 7   8   4  o 159.577 6.3325 246277.70  19476.71  0.0000     0.0000    246277.70  19476.71  ?       ?      159.577 6.3325 0.000000       6.332543  
1 1 1 7   8   5  o 31.772  2.2150 9795.08    1350.60   8232.63    1894.37   11410.32   1926.10   28.995  3.4507 34.250  2.9405 -5.254932      4.533642  
1 1 1 7   8   6  o 105.610 3.3201 107805.10  6763.13   88409.16   9556.72   127264.40  9572.33   95.545  5.1989 114.721 4.3284 -19.17674      6.764852  
1 1 1 7   8   7  o 192.192 5.2033 356933.91  19295.10  316784.59  27304.72  396981.50  27270.10  180.957 7.8318 202.641 6.9788 -21.68410      10.49000  
1 1 1 7   8   8  o 191.483 5.1886 354306.41  19169.49  326813.69  27152.90  381625.00  27066.79  183.812 7.6660 198.675 7.0657 -14.86382      10.42552  
1 1 1 7   8   9  o 124.499 3.7185 149802.80  8930.44   121300.90  12680.56  177850.59  12579.13  111.926 5.8872 135.630 4.8101 -23.70341      7.602357  
1 1 1 7   8   10 o 128.158 3.7856 158733.80  9359.20   151893.00  13279.31  165485.80  13192.92  125.300 5.5012 130.808 5.2331 -5.507721      7.592607  
1 1 1 7   8   11 o 112.469 3.4693 122258.00  7526.44   111102.50  10704.05  133166.70  10584.93  107.140 5.1887 117.342 4.6803 -10.20139      6.987719  
1 1 1 7   8   12 o 96.993  3.1640 90938.11   5918.79   84725.97   8443.40   96940.05   8299.33   93.554  4.6882 100.104 4.3031 -6.549568      6.363646  
1 1 1 7   8   13 o 80.779  2.8630 63086.88   4459.17   59452.72   6394.59   66526.87   6221.42   78.352  4.2418 82.912  3.8963 -4.560364      5.759750  
1 1 1 7   8   14 f 77.648  2.7970 58293.46   4187.32   63620.05   6014.61   53283.52   5833.10   81.079  3.8522 74.172  4.0880 6.907188       5.617099  
1 1 1 7   8   15 o 60.233  2.5316 35093.97   2938.27   39556.24   4234.36   30949.91   4080.59   63.911  3.4434 56.490  3.7619 7.421719       5.099883  
1 1 1 7   8   16 o 55.779  2.4720 30101.84   2656.25   34548.63   3835.27   26002.45   3682.41   59.723  3.3386 51.760  3.7085 7.962376       4.989867  
1 1 1 7   8   17 o 61.528  2.5644 36618.70   3040.40   40116.18   4373.43   33347.30   4229.71   64.359  3.5323 58.647  3.7543 5.712078       5.154751  
1 1 1 7   8   18 f 60.473  2.5701 35376.29   2994.68   34146.57   4299.24   36535.28   4173.79   59.347  3.7706 61.410  3.5343 -2.062862      5.168058  
1 1 1 7   8   19 o 77.288  2.8310 57757.50   4218.36   56935.83   6038.07   58540.90   5895.81   76.679  4.0923 77.763  3.9387 -1.084274      5.679845  
1 1 1 7   9   0  o 57.762  2.5243 32278.99   2809.09   0.0000     0.0000    32278.99   2809.09   ?       ?      57.762  2.5243 0.000000       2.524292  
1 1 1 7   9   1  o 127.279 3.7854 156564.80  9294.19   0.0000     0.0000    156564.80  9294.19   ?       ?      127.279 3.7854 0.000000       3.785380  
1 1 1 7   9   2  o 110.703 3.4457 118450.10  7357.53   0.0000     0.0000    118450.10  7357.53   ?       ?      110.703 3.4457 0.000000       3.445669  
1 1 1 7   9   3  o 159.413 4.4783 245579.41  13773.24  0.0000     0.0000    245579.41  13773.24  ?       ?      159.413 4.4783 0.000000       4.478289  
1 1 1 7   9   4  o 256.905 6.7338 637739.31  33380.07  0.0000     0.0000    637739.31  33380.07  ?       ?      256.905 6.7338 0.000000       6.733789  
1 1 1 7   9   5  o 106.608 3.3766 109853.30  6943.15   0.0000     0.0000    109853.30  6943.15   ?       ?      106.608 3.3766 0.000000       3.376647  
1 1 1 7   9   6  o 184.571 5.0788 329197.69  18086.10  0.0000     0.0000    329197.69  18086.10  ?       ?      184.571 5.0788 0.000000       5.078834  
1 1 1 7   9   7  o 143.779 5.8133 199941.59  16108.40  0.0000     0.0000    199941.59  16108.40  ?       ?      143.779 5.8133 0.000000       5.813292  
1 1 1 7   9   8  o 118.498 3.5668 135710.91  8153.21   109036.30  11540.82  162289.30  11519.98  106.114 5.6520 129.560 4.6115 -23.44632      7.294644  
1 1 1 7   9   9  o 72.028  2.6922 50165.24   3738.29   40315.54   5289.46   59994.72   5284.03   64.474  4.2722 78.747  3.4832 -14.27261      5.512219  
1 1 1 7   9   10 o 37.304  2.2350 13485.57   1602.78   9977.82    2267.97   16985.34   2265.39   31.926  3.7498 41.846  2.8197 -9.919985      4.691697  
1 1 1 7   9   11 o 55.087  2.4401 29359.62   2589.44   24627.91   3682.74   33986.30   3641.64   50.358  3.8152 59.241  3.1949 -8.882561      4.976225  
1 1 1 7   9   12 o 90.369  3.0218 78944.37   5266.29   65687.00   7499.64   91840.46   7396.75   82.342  4.7361 97.446  3.9386 -15.10348      6.159845  
1 1 1 7   9   13 o 21.787  2.1797 4629.35    904.827   5126.79    1299.46   4161.18    1260.66   22.844  3.0194 20.501  3.2958 2.342659       4.469770  
1 1 1 7   9   14 o 30.474  2.1966 9013.82    1284.04   9976.88    1834.11   8088.06    1798.24   32.003  3.0026 28.753  3.2981 3.250175       4.460161  
1 1 1 7   9   15 o 49.421  2.3866 23638.86   2271.10   18857.00   3236.01   28280.43   3188.18   44.024  3.8448 54.031  3.0680 -10.00744      4.918827  
1 1 1 7   9   16 o 87.438  2.9819 73909.46   5027.95   61865.23   7145.49   85721.24   7076.20   79.908  4.6504 94.140  3.9007 -14.23168      6.069753  
1 1 1 7   9   17 o 39.283  3.2508 15002.51   2444.06   0.0000     0.0000    15002.51   2444.06   ?       ?      39.283  3.2508 0.000000       3.250761  
1 1 1 7   9   18 f 54.698  3.4979 29008.07   3675.57   0.0000     0.0000    29008.07   3675.57   ?       ?      54.698  3.4979 0.000000       3.497867  
1 1 1 7   10  0  o 139.370 4.0270 187716.09  10827.43  0.0000     0.0000    187716.09  10827.43  ?       ?      139.370 4.0270 0.000000       4.027001  
1 1 1 7   10  1  o 117.494 3.5682 133423.50  8087.10   0.0000     0.0000    133423.50  8087.10   ?       ?      117.494 3.5682 0.000000       3.568213  
1 1 1 7   10  2  o 94.114  3.1158 85622.02   5655.25   0.0000     0.0000    85622.02   5655.25   ?       ?      94.114  3.1158 0.000000       3.115775  
1 1 1 7   10  3  o 211.787 5.6629 433420.69  23140.67  0.0000     0.0000    433420.69  23140.67  ?       ?      211.787 5.6629 0.000000       5.662867  
1 1 1 7   10  4  o 28.314  2.2329 7789.08    1211.09   0.0000     0.0000    7789.08    1211.09   ?       ?      28.314  2.2329 0.000000       2.232946  
1 1 1 7   10  5  o 141.802 4.0947 194323.50  11201.56  0.0000     0.0000    194323.50  11201.56  ?       ?      141.802 4.0947 0.000000       4.094698  
1 1 1 7   10  6  o 218.768 5.8473 462463.19  24682.10  0.0000     0.0000    462463.19  24682.10  ?       ?      218.768 5.8473 0.000000       5.847339  
1 1 1 7   10  7  o 117.448 3.5915 133320.09  8136.46   0.0000     0.0000    133320.09  8136.46   ?       ?      117.448 3.5915 0.000000       3.591465  
1 1 1 7   10  8  o 123.248 3.7059 146808.20  8810.78   0.0000     0.0000    146808.20  8810.78   ?       ?      123.248 3.7059 0.000000       3.705946  
1 1 1 7   10  9  o 36.531  3.1592 12982.51   2206.94   0.0000     0.0000    12982.51   2206.94   ?       ?      36.531  3.1592 0.000000       3.159246  
1 1 1 7   10  10 o 139.762 4.0729 188777.41  10981.60  0.0000     0.0000    188777.41  10981.60  ?       ?      139.762 4.0729 0.000000       4.072947  
1 1 1 7   10  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   10  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   10  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   10  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   10  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   10  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   10  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   11  0  o 62.797  2.5697 38141.75   3109.81   0.0000     0.0000    38141.75   3109.81   ?       ?      62.797  2.5697 0.000000       2.569717  
1 1 1 7   11  1  o 111.697 3.4412 120585.90  7414.19   0.0000     0.0000    120585.90  7414.19   ?       ?      111.697 3.4412 0.000000       3.441199  
1 1 1 7   11  2  o 135.160 3.9302 176549.09  10247.83  0.0000     0.0000    176549.09  10247.83  ?       ?      135.160 3.9302 0.000000       3.930198  
1 1 1 7   11  3  o 92.619  3.0841 82924.48   5508.81   0.0000     0.0000    82924.48   5508.81   ?       ?      92.619  3.0841 0.000000       3.084137  
1 1 1 7   11  4  o 48.632  2.3826 22892.32   2230.93   0.0000     0.0000    22892.32   2230.93   ?       ?      48.632  2.3826 0.000000       2.382623  
1 1 1 7   11  5  o 190.131 5.1553 349320.81  18912.00  0.0000     0.0000    349320.81  18912.00  ?       ?      190.131 5.1553 0.000000       5.155325  
1 1 1 7   11  6  o 26.772  2.1891 6967.28    1121.94   0.0000     0.0000    6967.28    1121.94   ?       ?      26.772  2.1891 0.000000       2.189082  
1 1 1 7   11  7  o 44.480  2.3160 19156.23   1982.59   0.0000     0.0000    19156.23   1982.59   ?       ?      44.480  2.3160 0.000000       2.315979  
1 1 1 7   11  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   11  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   11  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   11  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   11  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   11  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   11  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   11  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   11  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   12  0  o 86.468  2.9525 72280.13   4923.10   0.0000     0.0000    72280.13   4923.10   ?       ?      86.468  2.9525 0.000000       2.952498  
1 1 1 7   12  1  o 221.793 5.8851 475338.19  25185.29  0.0000     0.0000    475338.19  25185.29  ?       ?      221.793 5.8851 0.000000       5.885081  
1 1 1 7   12  2  o 34.327  2.2258 11425.85   1467.57   0.0000     0.0000    11425.85   1467.57   ?       ?      34.327  2.2258 0.000000       2.225789  
1 1 1 7   12  3  o 116.376 3.5300 130895.80  7924.31   0.0000     0.0000    130895.80  7924.31   ?       ?      116.376 3.5300 0.000000       3.529970  
1 1 1 7   12  4  o 95.966  3.1260 89021.92   5785.66   0.0000     0.0000    89021.92   5785.66   ?       ?      95.966  3.1260 0.000000       3.125969  
1 1 1 7   12  5  f 13.605  2.2499 1834.82    570.478   0.0000     0.0000    1834.82    570.478   ?       ?      13.605  2.2499 0.000000       2.249865  
1 1 1 7   12  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   12  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   12  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   12  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   12  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   12  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   12  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   12  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   12  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   12  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   13  0  o 93.877  3.0660 85188.20   5551.09   0.0000     0.0000    85188.20   5551.09   ?       ?      93.877  3.0660 0.000000       3.066007  
1 1 1 7   13  1  o 54.538  2.4330 28777.56   2556.06   0.0000     0.0000    28777.56   2556.06   ?       ?      54.538  2.4330 0.000000       2.432996  
1 1 1 7   13  2  o 38.865  2.2424 14634.22   1675.92   0.0000     0.0000    14634.22   1675.92   ?       ?      38.865  2.2424 0.000000       2.242379  
1 1 1 7   13  3  o 124.199 5.2602 149214.59  12588.18  0.0000     0.0000    149214.59  12588.18  ?       ?      124.199 5.2602 0.000000       5.260185  
1 1 1 7   13  4  o 56.794  2.4434 31203.36   2673.65   0.0000     0.0000    31203.36   2673.65   ?       ?      56.794  2.4434 0.000000       2.443393  
1 1 1 7   13  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   13  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   13  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   13  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   13  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   13  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   13  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   13  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   13  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   13  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   14  0  f 159.038 4.4101 244419.80  13531.88  0.0000     0.0000    244419.80  13531.88  ?       ?      159.038 4.4101 0.000000       4.410081  
1 1 1 7   14  1  o 48.215  2.3511 22501.09   2182.63   0.0000     0.0000    22501.09   2182.63   ?       ?      48.215  2.3511 0.000000       2.351122  
1 1 1 7   14  2  o 53.629  3.4963 27890.02   3601.35   0.0000     0.0000    27890.02   3601.35   ?       ?      53.629  3.4963 0.000000       3.496283  
1 1 1 7   14  3  o 14.173  2.2454 1987.54    594.131   0.0000     0.0000    1987.54    594.131   ?       ?      14.173  2.2454 0.000000       2.245352  
1 1 1 7   14  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   14  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   14  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   14  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   14  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   14  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   14  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   14  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   14  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   14  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   15  0  o 43.307  2.2881 18160.08   1906.86   0.0000     0.0000    18160.08   1906.86   ?       ?      43.307  2.2881 0.000000       2.288122  
1 1 1 7   15  1  o 26.535  2.1627 6844.23    1098.70   0.0000     0.0000    6844.23    1098.70   ?       ?      26.535  2.1627 0.000000       2.162742  
1 1 1 7   15  2  o 58.199  2.4673 32764.63   2766.81   0.0000     0.0000    32764.63   2766.81   ?       ?      58.199  2.4673 0.000000       2.467309  
1 1 1 7   15  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   15  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   15  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   15  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   15  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   15  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   15  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   15  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   15  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   15  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   16  0  o 61.068  2.5173 36071.45   2962.47   0.0000     0.0000    36071.45   2962.47   ?       ?      61.068  2.5173 0.000000       2.517347  
1 1 1 7   16  1  o 55.298  2.4298 29584.11   2588.51   0.0000     0.0000    29584.11   2588.51   ?       ?      55.298  2.4298 0.000000       2.429806  
1 1 1 7   16  2  o 18.915  2.2321 3502.73    799.661   0.0000     0.0000    3502.73    799.661   ?       ?      18.915  2.2321 0.000000       2.232084  
1 1 1 7   16  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   16  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   16  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   16  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   16  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   16  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   16  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   16  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   17  0  o 21.155  2.2276 4369.44    896.468   0.0000     0.0000    4369.44    896.468   ?       ?      21.155  2.2276 0.000000       2.227645  
1 1 1 7   17  1  o 48.974  2.3662 23214.04   2231.37   0.0000     0.0000    23214.04   2231.37   ?       ?      48.974  2.3662 0.000000       2.366247  
1 1 1 7   17  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   17  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   17  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   17  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   17  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   17  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   17  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   17  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   18  0  o 5.1208  1.9693 164.986    274.189   0.0000     0.0000    164.986    274.189   ?       ?      5.1208  1.9693 0.000000       1.969286  
1 1 1 7   18  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   18  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   18  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   18  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   18  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   18  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   18  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   19  0  o 59.934  2.4970 34745.61   2883.87   0.0000     0.0000    34745.61   2883.87   ?       ?      59.934  2.4970 0.000000       2.497038  
1 1 1 7   19  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   19  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   19  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   19  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   19  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   19  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   20  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   20  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   20  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   20  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   20  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   21  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   21  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   21  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 7   22  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -29 5  o 14.583  2.9441 2127.71    800.508   1686.12    1123.06   2583.79    1141.34   13.208  4.0329 16.037  3.7522 -2.828618      5.508510  
1 1 1 8   -29 6  o 14.931  3.0627 2232.02    853.461   1712.52    1105.09   2999.86    1343.50   13.269  3.9899 17.280  4.0899 -4.011061      5.713737  
1 1 1 8   -29 7  o 21.637  2.6618 4589.02    1088.84   3757.09    1557.02   5385.27    1523.25   19.347  4.2808 23.360  3.4828 -4.013556      5.518573  
1 1 1 8   -29 8  o 11.759  3.2450 1375.42    760.937   815.562    1017.06   2087.29    1146.85   10.410  3.8376 14.481  3.9789 -4.071145      5.527967  
1 1 1 8   -29 9  o 44.076  2.4565 18816.66   2082.67   17315.24   2982.25   20245.99   2909.77   42.184  3.6980 45.669  3.3219 -3.484840      4.970963  
1 1 1 8   -29 10 o 56.872  2.5648 31295.05   2809.67   27764.21   4020.60   34665.09   3927.98   53.478  3.9202 59.819  3.4143 -6.340637      5.198635  
1 1 1 8   -29 11 o 43.325  2.4513 18183.18   2042.68   16572.60   2919.07   19728.61   2859.41   41.262  3.7025 45.080  3.3075 -3.817493      4.964694  
1 1 1 8   -29 12 o 42.088  2.3882 17159.74   1933.21   17059.03   2780.63   17253.96   2689.59   41.888  3.4684 42.140  3.3321 -0.2512703     4.809599  
1 1 1 8   -29 13 o 24.395  2.4409 5803.81    1134.52   5545.98    1634.90   6043.28    1575.63   23.684  3.6951 24.789  3.3792 -1.105024      5.007272  
1 1 1 8   -29 14 o 24.789  2.0241 5973.31    960.571   4584.94    1608.94   6742.25    1197.38   21.441  4.0337 26.317  2.3817 -4.876001      4.684398  
1 1 1 8   -29 15 o 19.333  2.5954 3674.05    944.577   3954.29    1341.19   3398.25    1330.54   19.928  3.6181 18.415  3.8647 1.513428       5.294037  
1 1 1 8   -28 0  o 19.993  3.6777 3982.51    1367.68   3982.51    1367.68   0.0000     0.0000    19.993  3.6777 ?       ?      0.000000       3.677678  
1 1 1 8   -28 1  o 27.954  2.3857 7600.19    1275.58   8413.52    1876.34   6901.28    1739.34   29.325  3.3747 26.507  3.4819 2.817801       4.848910  
1 1 1 8   -28 2  o 7.0707  2.8131 242.343    575.480   -23.6977   771.963   575.136    863.394   7.2957  3.1108 9.2455  3.5094 -1.949874      4.689709  
1 1 1 8   -28 3  o 24.267  2.4513 5744.27    1133.07   5467.89    1641.84   5995.59    1565.67   23.506  3.7421 24.690  3.3716 -1.183996      5.037004  
1 1 1 8   -28 4  o 34.648  2.3624 11645.81   1571.28   9051.61    2237.86   14168.29   2206.71   30.367  3.9063 38.186  3.0168 -7.819080      4.935599  
1 1 1 8   -28 5  o 20.839  2.6035 4258.58    1024.96   2834.29    1444.86   5701.37    1454.22   16.826  4.3981 24.087  3.2057 -7.261070      5.442380  
1 1 1 8   -28 6  o 51.748  2.5348 25919.63   2525.45   21017.32   3614.71   30594.44   3529.84   46.476  4.0683 56.194  3.2667 -9.717571      5.217496  
1 1 1 8   -28 7  o 42.145  2.4238 17207.44   1964.42   15608.96   2823.61   18706.87   2734.73   40.036  3.6936 43.895  3.2491 -3.859272      4.919264  
1 1 1 8   -28 8  o 18.317  2.7965 3314.11    957.899   2394.57    1341.65   4270.23    1368.08   15.526  4.3182 20.739  3.5429 -5.213488      5.585587  
1 1 1 8   -28 9  o 13.087  3.3623 1716.64    854.277   1272.94    1143.46   2277.15    1285.18   12.012  4.1041 15.146  4.2314 -3.133803      5.894790  
1 1 1 8   -28 10 o 9.1243  3.1734 715.368    684.704   1078.14    975.791   363.503    961.014   11.072  3.7911 9.0347  3.6216 2.037033       5.242907  
1 1 1 8   -28 11 o 57.220  2.5475 31677.94   2808.06   30716.04   4030.67   32585.09   3914.29   56.277  3.7297 57.985  3.5120 -1.707832      5.122942  
1 1 1 8   -28 12 o 12.158  3.1977 1478.98    760.714   1219.86    1042.53   1774.05    1112.49   11.648  3.9194 13.470  3.9921 -1.821426      5.594537  
1 1 1 8   -28 13 o 4.9568  2.2625 -326.1103  481.142   36.806     698.737   -653.3492  663.503   7.0864  2.9878 5.4586  2.5491 1.627787       3.927451  
1 1 1 8   -28 14 o 31.367  2.3463 9553.47    1410.97   9726.62    2011.13   9385.63    1980.05   31.561  3.3508 30.995  3.3617 0.5656815      4.746417  
1 1 1 8   -28 15 o 50.952  2.4476 25125.63   2401.37   25526.84   3419.31   24735.15   3373.26   51.299  3.4719 50.493  3.4806 0.8060570      4.916194  
1 1 1 8   -28 16 o 30.434  2.3603 8997.38    1376.40   7997.34    1952.48   9985.31    1940.63   28.550  3.6226 32.000  3.1824 -3.449320      4.821951  
1 1 1 8   -28 17 o 14.131  2.9496 2000.61    778.888   1629.15    1094.80   2381.33    1108.35   12.996  3.9845 15.398  3.7602 -2.402514      5.478657  
1 1 1 8   -28 18 o 11.172  3.1085 1239.92    695.119   1643.02    974.176   821.804    992.164   12.906  3.7109 10.356  3.7949 2.550076       5.307753  
1 1 1 8   -27 0  o 11.586  3.0219 1343.94    683.069   922.504    981.142   1740.34    951.548   10.616  3.7895 13.220  3.6211 -2.603621      5.241440  
1 1 1 8   -27 1  o 38.840  2.3820 14621.05   1778.05   15610.76   2577.57   13722.57   2455.91   40.067  3.3621 37.542  3.4251 2.525112       4.799471  
1 1 1 8   -27 2  o 47.789  2.4094 22108.17   2216.43   24905.64   3222.71   19597.31   3053.16   50.679  3.3109 44.910  3.5491 5.768188       4.853694  
1 1 1 8   -27 3  o 13.732  2.7922 1887.37    715.226   1941.34    962.412   1820.80    1068.91   13.916  3.5654 13.577  3.8819 0.3392038      5.270823  
1 1 1 8   -27 4  o 29.867  2.3097 8665.18    1321.89   8753.47    1895.12   8581.52    1844.77   29.923  3.3361 29.631  3.2786 0.2926521      4.677487  
1 1 1 8   -27 5  o 33.409  2.3137 10829.19   1483.56   8861.33    2152.88   12608.68   2047.25   30.055  3.7934 36.013  2.9700 -5.957937      4.817768  
1 1 1 8   -27 6  o 57.341  2.5251 31810.26   2789.39   32759.63   4047.57   30951.54   3849.47   58.134  3.6233 56.505  3.5455 1.628517       5.069390  
1 1 1 8   -27 7  f 37.982  2.3914 13985.55   1745.21   13609.62   2521.36   14331.31   2418.09   37.376  3.5352 38.384  3.2939 -1.008286      4.831872  
1 1 1 8   -27 8  o 40.345  2.3826 15772.49   1848.14   15047.27   2694.33   16416.92   2539.84   39.312  3.5884 41.107  3.2252 -1.794579      4.824779  
1 1 1 8   -27 9  o 15.680  2.8477 2448.02    830.557   2213.44    1219.67   2650.86    1134.16   14.914  4.1054 16.246  3.6982 -1.331823      5.525464  
1 1 1 8   -27 10 o 38.335  2.3798 14244.79   1753.14   12631.55   2543.69   15704.46   2419.60   35.977  3.7144 40.206  3.1411 -4.228840      4.864505  
1 1 1 8   -27 11 o 29.144  2.4035 8257.15    1340.76   9161.43    1952.79   7450.72    1844.11   30.619  3.3575 27.551  3.5483 3.067963       4.884943  
1 1 1 8   -27 12 f 43.885  2.0362 18636.38   1721.01   19574.83   2943.63   18149.00   2121.35   44.894  3.4209 43.279  2.5494 1.615665       4.266398  
1 1 1 8   -27 13 o 45.150  2.3870 19739.53   2073.92   19219.96   2963.39   20238.29   2903.46   44.479  3.4775 45.661  3.3152 -1.182198      4.804545  
1 1 1 8   -27 14 o 39.474  2.3497 15099.12   1783.16   14607.68   2544.01   15573.73   2500.08   38.743  3.4358 40.028  3.2625 -1.284840      4.737941  
1 1 1 8   -27 15 o 13.840  2.9432 1920.47    762.443   860.334    1078.72   2978.79    1077.80   10.708  3.9514 17.269  3.3526 -6.561195      5.182014  
1 1 1 8   -27 16 o 26.632  2.3785 6903.49    1210.46   6629.04    1717.67   7174.25    1706.09   25.965  3.5157 27.053  3.3362 -1.087580      4.846648  
1 1 1 8   -27 17 o 9.7068  3.1236 883.095    664.903   302.758    962.458   1412.94    919.632   8.8923  3.6031 12.063  3.6425 -3.170178      5.123488  
1 1 1 8   -27 18 o 27.180  2.4040 7189.30    1248.90   7660.48    1788.40   6740.80    1744.83   27.963  3.3802 26.184  3.5413 1.778975       4.895574  
1 1 1 8   -27 19 o 18.575  2.7342 3403.33    951.529   3287.46    1391.18   3505.20    1304.35   18.093  4.0791 18.721  3.7386 -0.6279583     5.533231  
1 1 1 8   -27 20 o 12.236  3.2074 1498.42    766.984   1478.20    1141.18   1515.09    1035.82   12.605  4.0952 12.557  3.8803 0.4880428E-01  5.641609  
1 1 1 8   -26 0  o 9.5798  3.0458 867.446    633.645   1346.60    925.207   444.156    869.596   11.845  3.6685 8.9005  3.4836 2.944036       5.058983  
1 1 1 8   -26 1  o 66.733  2.6465 43068.99   3403.93   44361.95   4931.97   41892.86   4703.88   67.675  3.7888 65.762  3.7190 1.912361       5.309033  
1 1 1 8   -26 2  o 93.276  3.0756 84102.49   5532.59   91750.49   7955.62   76939.55   7699.21   97.385  4.2403 89.151  4.4863 8.234329       6.173072  
1 1 1 8   -26 3  o 37.051  2.3297 13307.96   1658.52   11079.53   2385.15   15394.16   2307.78   33.667  3.7309 39.813  3.0241 -6.145882      4.802606  
1 1 1 8   -26 4  o 16.161  2.6316 2587.18    793.082   2497.05    1168.77   2664.10    1079.69   15.769  3.8678 16.296  3.5328 -0.5273466     5.238420  
1 1 1 8   -26 5  o 33.621  2.3588 10968.85   1521.86   10070.96   2182.76   11818.21   2122.95   32.096  3.5825 34.839  3.1908 -2.742989      4.797438  
1 1 1 8   -26 6  o 25.315  2.4257 6244.68    1171.37   5041.33    1737.73   7246.82    1585.81   22.492  4.1535 27.223  3.0699 -4.730238      5.164847  
1 1 1 8   -26 7  o 70.328  2.7195 47830.54   3686.62   46940.93   5318.66   48653.21   5114.66   69.610  3.9729 70.884  3.7496 -1.274452      5.462934  
1 1 1 8   -26 8  o 36.733  2.3565 13082.49   1662.84   14570.96   2414.00   11738.54   2293.81   38.709  3.2595 34.693  3.4701 4.015530       4.760867  
1 1 1 8   -26 9  o 19.734  2.6026 3825.45    967.677   3467.97    1413.40   4140.86    1327.63   18.591  4.0514 20.422  3.4916 -1.830988      5.348355  
1 1 1 8   -26 10 o 35.837  2.3735 12455.80   1633.40   11964.55   2364.91   12903.92   2258.70   35.021  3.5454 36.412  3.2461 -1.390339      4.806990  
1 1 1 8   -26 11 o 38.907  2.3797 14671.94   1779.51   13204.14   2565.41   16033.11   2470.48   36.798  3.6584 40.624  3.1741 -3.826859      4.843447  
1 1 1 8   -26 12 o 80.838  2.8706 63180.08   4474.40   65168.81   6380.40   61255.65   6276.40   82.053  4.0389 79.542  4.0997 2.510902       5.754999  
1 1 1 8   -26 13 o 73.266  2.7425 51905.91   3873.52   55622.87   5520.43   48301.11   5436.51   75.803  3.7830 70.613  4.0030 5.190498       5.507736  
1 1 1 8   -26 14 o 21.555  2.4680 4545.28    1008.85   5119.94    1434.36   3982.68    1419.22   22.782  3.3609 19.976  3.8181 2.806841       5.086583  
1 1 1 8   -26 15 o 16.459  2.7317 2686.03    837.873   2275.92    1185.16   3095.83    1184.71   15.088  4.0022 17.584  3.6097 -2.496120      5.389593  
1 1 1 8   -26 16 o 25.475  2.4165 6322.83    1174.65   5891.83    1687.51   6727.96    1636.09   24.427  3.6923 26.188  3.3087 -1.760996      4.957862  
1 1 1 8   -26 17 o 18.771  2.6517 3469.80    934.513   4174.09    1350.78   2823.23    1294.24   20.499  3.5400 16.764  4.0445 3.734713       5.374893  
1 1 1 8   -26 18 o 10.288  3.2084 1012.34    706.331   1346.03    1068.72   753.533    941.192   12.082  3.9655 10.011  3.6914 2.071054       5.417739  
1 1 1 8   -26 19 o 30.998  2.0494 9318.86    1219.95   9976.32    1565.97   8303.81    1945.77   32.041  2.5518 29.112  3.5332 2.929890       4.358328  
1 1 1 8   -26 20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -26 21 f 6.8638  2.9036 18.854     663.518   -425.2707  1163.18   233.079    807.846   8.2656  3.6650 8.0919  3.2928 0.1737242      4.926950  
1 1 1 8   -26 22 o 16.720  2.9358 2779.02    913.379   3343.17    1318.32   2258.23    1266.65   18.263  3.8589 15.078  4.1965 3.184745       5.701025  
1 1 1 8   -25 0  o 41.170  2.3368 16419.07   1850.29   20851.96   2715.71   12578.43   2527.79   46.370  3.0495 35.902  3.6986 10.46774       4.793712  
1 1 1 8   -25 1  o 45.622  2.3987 20153.72   2105.98   21906.98   3081.59   18617.29   2884.76   47.511  3.3806 43.775  3.4400 3.736538       4.823100  
1 1 1 8   -25 2  o 47.336  3.4734 21752.37   3153.06   21752.37   3153.06   0.0000     0.0000    47.336  3.4734 ?       ?      0.000000       3.473361  
1 1 1 8   -25 3  o 55.609  2.4921 29920.37   2669.58   29414.78   3852.05   30387.62   3703.07   55.073  3.6423 55.993  3.4412 -0.9199524     5.010767  
1 1 1 8   -25 4  o 27.014  2.3257 7098.95    1201.50   5996.83    1724.79   8137.96    1674.68   24.642  3.7419 28.870  3.0497 -4.228436      4.827262  
1 1 1 8   -25 5  o 64.209  2.6244 39875.86   3247.44   38976.86   4683.83   40708.07   4506.46   63.417  3.8424 64.829  3.6138 -1.411289      5.274812  
1 1 1 8   -25 6  o 49.776  2.4740 23983.79   2370.76   21770.47   3410.24   26053.95   3298.11   47.333  3.7616 51.839  3.3118 -4.505188      5.011729  
1 1 1 8   -25 7  o 35.292  2.3586 12080.47   1598.32   12889.38   2318.40   11347.77   2206.47   36.383  3.3367 34.113  3.3943 2.270218       4.759709  
1 1 1 8   -25 8  o 10.259  3.1301 1017.47    676.677   865.490    992.108   1149.67    925.311   10.480  3.8017 11.190  3.6907 -0.7104225     5.298522  
1 1 1 8   -25 9  o 52.500  2.4764 26673.75   2503.71   26489.74   3595.38   26846.98   3488.59   52.254  3.5845 52.616  3.4523 -0.3616638     4.976690  
1 1 1 8   -25 10 o 49.307  2.4483 23533.18   2324.04   21150.37   3331.80   25791.17   3243.36   46.653  3.7291 51.578  3.2730 -4.925198      4.961717  
1 1 1 8   -25 11 o 20.963  2.4894 4303.05    988.152   5650.40    1487.88   3239.80    1321.74   23.965  3.3026 17.969  3.9194 5.995653       5.125353  
1 1 1 8   -25 12 o 52.070  2.4641 26238.83   2470.78   27529.85   3522.47   24988.42   3466.62   53.284  3.4415 50.746  3.5599 2.537960       4.951444  
1 1 1 8   -25 13 o 50.856  2.1310 25017.46   2088.33   24832.74   2658.91   25314.87   3373.83   50.639  2.7290 51.086  3.4398 -0.4477348     4.390802  
1 1 1 8   -25 14 o 33.353  2.3586 10795.37   1509.42   10575.05   2151.57   11008.90   2118.10   32.915  3.4354 33.603  3.3067 -0.6885071     4.768211  
1 1 1 8   -25 15 o 32.476  1.8742 10217.98   1170.48   10758.67   1437.90   9156.00    2015.18   33.304  2.2489 30.597  3.4717 2.706844       4.136449  
1 1 1 8   -25 16 o 14.586  2.9528 2129.02    803.218   2139.85    1165.32   2119.21    1108.64   14.656  4.0043 14.562  3.8747 0.9447289E-01  5.572036  
1 1 1 8   -25 17 o 26.918  3.5670 7118.86    1808.65   7118.86    1808.65   0.0000     0.0000    26.918  3.5670 ?       ?      0.000000       3.567001  
1 1 1 8   -25 18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -25 19 o 35.717  2.3713 12372.42   1626.39   13663.11   2336.65   11159.52   2265.15   37.475  3.2611 33.813  3.5203 3.661713       4.798723  
1 1 1 8   -25 20 o 16.174  2.7502 2596.72    828.333   3045.02    1301.23   2291.29    1074.06   17.412  3.9595 15.105  3.7095 2.306981       5.425630  
1 1 1 8   -25 21 o 44.366  2.4047 19062.37   2052.63   17939.44   2926.04   20150.40   2880.21   42.956  3.5591 45.563  3.2956 -2.607128      4.850585  
1 1 1 8   -25 22 o 22.994  2.5526 5168.24    1114.45   4196.19    1599.00   6086.47    1554.10   20.474  4.1855 24.887  3.3160 -4.413393      5.339889  
1 1 1 8   -25 23 o 15.202  3.0278 2310.88    857.647   2244.86    1229.21   2373.51    1197.22   15.015  4.1167 15.393  3.9935 -0.3782711     5.735488  
1 1 1 8   -24 0  o 13.758  2.6538 1889.96    679.542   2240.64    940.071   1506.19    983.430   14.939  3.3422 12.458  3.7678 2.480486       5.036546  
1 1 1 8   -24 1  o 36.833  2.3076 13151.61   1633.20   11333.23   2356.97   14831.06   2265.14   34.065  3.6390 39.074  3.0253 -5.008659      4.732323  
1 1 1 8   -24 2  o 102.369 3.2865 101294.00  6488.83   89754.23   9269.40   112382.90  9086.50   96.281  5.0023 107.794 4.3740 -11.51225      6.644919  
1 1 1 8   -24 3  o 60.577  2.5643 35497.11   2993.06   30768.40   4292.77   39970.65   4175.33   56.309  3.9731 64.250  3.3769 -7.941269      5.214308  
1 1 1 8   -24 4  o 89.687  3.0393 77759.80   5256.58   75905.62   7533.23   79519.36   7338.44   88.552  4.4190 90.651  4.2033 -2.098785      6.098812  
1 1 1 8   -24 5  o 133.514 3.9123 172275.80  10076.73  169488.70  14373.46  174969.59  14130.94  132.366 5.6357 134.501 5.4515 -2.134598      7.840940  
1 1 1 8   -24 6  o 22.539  2.4795 4964.65    1061.44   4502.47    1545.97   5376.81    1459.93   21.258  3.9097 23.363  3.3299 -2.104242      5.135571  
1 1 1 8   -24 7  f 15.908  2.9250 2521.14    865.484   2225.08    1318.48   2745.30    1147.26   15.018  4.3169 16.536  3.6866 -1.518188      5.676815  
1 1 1 8   -24 8  o 73.882  2.7633 52781.27   3935.71   53236.01   5626.84   52345.70   5506.97   74.146  3.9438 73.525  3.8922 0.6216431      5.541012  
1 1 1 8   -24 9  f 21.400  2.5610 4485.27    1037.41   5257.00    1504.49   3785.70    1432.41   23.074  3.4847 19.449  3.9486 3.625053       5.266393  
1 1 1 8   -24 10 o 52.477  2.4776 26650.14   2503.83   23104.34   3579.65   30046.66   3503.49   48.765  3.8318 55.686  3.2722 -6.921246      5.038834  
1 1 1 8   -24 11 o 49.631  2.4400 23842.64   2331.51   22838.18   3322.65   24816.96   3272.44   48.502  3.5724 50.584  3.3691 -2.082424      4.910455  
1 1 1 8   -24 12 o 34.578  2.3582 11598.76   1565.32   12807.76   2228.63   10421.63   2199.05   36.278  3.2143 32.661  3.5431 3.616745       4.783841  
1 1 1 8   -24 13 o 58.053  2.5302 32604.19   2829.81   31294.12   4020.29   33890.64   3983.87   56.809  3.6843 59.140  3.5039 -2.330311      5.084407  
1 1 1 8   -24 14 o 19.941  2.6282 3906.27    987.508   4346.63    1401.71   3472.34    1391.44   20.920  3.5992 18.607  3.9917 2.312937       5.374782  
1 1 1 8   -24 15 o 71.514  3.8593 49526.77   5310.24   49526.77   5310.24   0.0000     0.0000    71.514  3.8593 ?       ?      0.000000       3.859295  
1 1 1 8   -24 16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -24 17 o 8.1062  3.0556 455.996    651.877   684.183    989.674   281.127    866.369   9.9660  3.7631 8.4586  3.4217 1.507443       5.086145  
1 1 1 8   -24 18 o 39.921  2.3740 15443.27   1821.97   16944.93   2608.88   14013.57   2545.61   41.764  3.2604 37.933  3.5149 3.830784       4.794259  
1 1 1 8   -24 19 o 31.825  2.3841 9834.61    1454.63   10848.48   2094.54   8890.03    2021.71   33.356  3.2945 30.135  3.5414 3.220957       4.836836  
1 1 1 8   -24 20 o 54.471  2.2177 28697.87   2328.02   30822.67   3747.92   27363.04   2970.59   56.392  3.4581 53.154  2.9049 3.238503       4.516273  
1 1 1 8   -24 21 o 51.997  2.1546 26151.73   2158.90   28117.92   2786.42   23198.71   3414.81   53.896  2.6856 48.880  3.6437 5.015869       4.526459  
1 1 1 8   -24 22 f 16.143  2.9779 2596.69    894.183   3825.95    1306.60   1513.80    1226.35   19.599  3.5841 12.855  4.2492 6.744190       5.558939  
1 1 1 8   -24 23 o 15.904  2.9985 2522.87    887.185   2983.41    1285.42   2103.91    1226.03   17.234  3.9472 14.587  4.1531 2.647249       5.729630  
1 1 1 8   -24 24 o 28.915  3.4460 8187.87    1886.45   0.0000     0.0000    8187.87    1886.45   ?       ?      28.915  3.4460 0.000000       3.445976  
1 1 1 8   -23 0  o 39.686  3.3779 15318.38   2564.35   15318.38   2564.35   0.0000     0.0000    39.686  3.3779 ?       ?      0.000000       3.377934  
1 1 1 8   -23 1  o 30.510  2.2683 9037.85    1326.92   9394.62    1915.16   8708.46    1840.17   31.023  3.2446 29.855  3.2436 1.167141       4.587881  
1 1 1 8   -23 2  o 53.507  2.4615 27703.95   2536.70   25848.95   3644.35   29447.44   3533.11   51.608  3.6807 55.123  3.3345 -3.514385      4.966539  
1 1 1 8   -23 3  o 41.839  2.3595 16956.64   1898.78   14927.85   2744.35   18819.70   2629.86   39.147  3.6730 44.038  3.1123 -4.890961      4.814271  
1 1 1 8   -23 4  o 164.852 4.5932 262618.69  14608.90  256389.09  20774.75  268712.59  20547.34  162.814 6.6210 166.696 6.3945 -3.882095      9.204728  
1 1 1 8   -23 5  o 121.557 3.6597 142809.20  8581.43   141237.30  12247.03  144325.41  12027.89  120.827 5.2611 122.149 5.1101 -1.322678      7.334341  
1 1 1 8   -23 6  o 76.904  2.8100 57184.83   4166.30   60927.23   5975.53   53644.52   5811.96   79.338  3.9121 74.425  4.0590 4.912659       5.637394  
1 1 1 8   -23 7  o 87.589  2.9915 74166.28   5052.81   75559.20   7214.79   72825.42   7078.67   88.358  4.2405 86.741  4.2385 1.616806       5.995595  
1 1 1 8   -23 8  o 46.826  2.4126 21229.06   2174.39   22762.44   3128.86   19796.80   3023.93   48.435  3.3659 45.144  3.4957 3.291523       4.852784  
1 1 1 8   -23 9  o 14.743  2.7400 2166.61    751.432   2879.29    1028.15   1349.44    1100.95   16.984  3.2531 12.151  4.0265 4.832365       5.176421  
1 1 1 8   -23 10 o 36.579  2.3617 12973.88   1659.45   12502.12   2377.82   13421.82   2317.00   35.814  3.4819 37.139  3.2636 -1.325771      4.772249  
1 1 1 8   -23 11 o 30.255  2.3727 8893.31    1375.29   10594.36   1957.08   7233.76    1933.05   32.977  3.1097 27.107  3.7965 5.870087       4.907539  
1 1 1 8   -23 12 o 67.948  2.6633 44650.11   3488.10   44314.54   4953.29   44980.21   4912.80   67.637  3.8075 68.148  3.7473 -0.5110397     5.342190  
1 1 1 8   -23 13 o 85.510  4.1877 70774.73   6894.45   70774.73   6894.45   0.0000     0.0000    85.510  4.1877 ?       ?      0.000000       4.187679  
1 1 1 8   -23 14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -23 15 o 15.519  2.2049 2372.28    642.241   2649.13    1358.10   2292.53    728.894   16.270  4.2695 15.199  2.5751 1.071217       4.985963  
1 1 1 8   -23 16 o 34.559  2.3334 11585.19   1548.22   14928.96   2267.90   8666.79    2118.74   39.204  3.0187 29.720  3.7766 9.483585       4.834761  
1 1 1 8   -23 17 o 34.801  2.3669 11748.60   1581.26   11405.33   2266.58   12074.08   2207.07   34.191  3.4811 35.208  3.2838 -1.017178      4.785564  
1 1 1 8   -23 18 o 80.466  2.8570 62599.39   4432.58   62954.66   6291.46   62249.25   6246.02   80.643  4.0528 80.189  4.0464 0.4538956      5.726939  
1 1 1 8   -23 19 f 6.1459  2.7445 -289.3890  664.150   -696.3120  885.423   234.095    1004.26   6.5696  3.0247 8.8939  3.6513 -2.324263      4.741419  
1 1 1 8   -23 20 o 17.266  2.6597 2945.82    858.414   3251.75    1355.98   2741.23    1108.91   17.997  4.0046 16.531  3.5776 1.466812       5.369909  
1 1 1 8   -23 21 o 68.501  2.6696 45378.23   3524.86   49252.86   5011.76   41585.54   4958.48   71.326  3.6506 65.507  3.9377 5.818932       5.369537  
1 1 1 8   -23 22 o 72.551  2.7299 50898.02   3818.10   52329.53   5423.04   49491.00   5376.48   73.516  3.8329 71.485  3.9094 2.031395       5.474927  
1 1 1 8   -23 23 o 11.271  3.2817 1248.92    757.471   1277.71    1119.52   1224.62    1028.69   11.977  4.0615 11.635  3.8931 0.3423262      5.625982  
1 1 1 8   -23 24 o 61.675  2.3764 36783.82   2825.14   35860.87   3722.38   38037.74   4338.77   60.858  3.1782 62.660  3.6006 -1.801983      4.802645  
1 1 1 8   -23 25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -22 0  o 31.232  3.3443 9527.02    1985.80   9527.02    1985.80   0.0000     0.0000    31.232  3.3443 ?       ?      0.000000       3.344327  
1 1 1 8   -22 1  o 9.9320  2.7678 979.589    550.619   381.371    768.417   1610.91    789.393   8.3346  3.2709 12.673  3.2195 -4.338781      4.589561  
1 1 1 8   -22 2  o 27.842  2.2913 7535.59    1221.11   6601.62    1745.42   8430.96    1708.97   25.901  3.5854 29.390  3.0555 -3.489023      4.710760  
1 1 1 8   -22 3  o 29.381  2.3051 8387.01    1297.48   8406.82    1863.87   8368.39    1807.28   29.315  3.3524 29.259  3.2534 0.5679512E-01  4.671572  
1 1 1 8   -22 4  o 93.531  3.1077 84565.32   5605.58   85291.92   8020.34   83871.43   7837.78   93.879  4.4363 93.096  4.3717 0.7837372      6.228377  
1 1 1 8   -22 5  o 47.689  2.4265 22017.04   2227.41   23188.73   3219.64   20941.48   3084.76   48.884  3.4322 46.441  3.4644 2.443764       4.876732  
1 1 1 8   -22 6  o 113.780 3.4854 125123.10  7649.60   133111.59  10895.09  117356.30  10742.87  117.312 4.8193 110.127 5.0648 7.184677       6.991261  
1 1 1 8   -22 7  o 64.327  2.4605 40014.48   3050.96   53734.54   4774.41   30545.04   3966.47   74.524  3.3258 56.123  3.6799 18.40104       4.960084  
1 1 1 8   -22 8  o 90.174  3.0344 78605.40   5276.67   79033.28   7510.40   78188.28   7415.19   90.367  4.3160 89.883  4.2842 0.4839706      6.081269  
1 1 1 8   -22 9  o 159.564 4.4462 246040.41  13687.68  270406.41  19409.42  221934.41  19305.59  167.235 6.0196 151.460 6.6161 15.77495       8.944730  
1 1 1 8   -22 10 o 18.852  2.6593 3499.80    941.326   4639.77    1357.43   2443.75    1306.51   21.666  3.3523 15.650  4.2250 6.016632       5.393399  
1 1 1 8   -22 11 o 69.977  3.8355 47425.72   5163.46   47425.72   5163.46   0.0000     0.0000    69.977  3.8355 ?       ?      0.000000       3.835479  
1 1 1 8   -22 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -22 13 o 27.886  1.8189 7540.99    974.240   10559.53   1964.07   6555.91    1122.00   32.921  3.1267 25.958  2.2607 6.962664       3.858391  
1 1 1 8   -22 14 o 66.180  2.6074 42357.51   3325.95   49172.59   4721.22   35643.24   4686.18   71.278  3.4400 60.622  4.0255 10.65573       5.295107  
1 1 1 8   -22 15 o 25.957  1.7743 6536.48    884.097   6642.39    1073.89   6313.71    1557.45   26.140  2.1462 25.363  3.2546 0.7768211      3.898524  
1 1 1 8   -22 16 o 35.744  2.2669 12386.22   1556.76   14584.32   2220.74   10262.31   2182.94   38.748  2.9908 32.407  3.5458 6.341370       4.638686  
1 1 1 8   -22 17 o 39.352  2.3700 15007.05   1792.76   14962.91   2560.44   15049.51   2510.99   39.216  3.4148 39.337  3.3367 -0.1208801     4.774380  
1 1 1 8   -22 18 o 54.697  2.0019 28927.67   2111.07   30706.88   3022.06   27232.04   2950.23   56.323  2.7870 53.027  2.8919 3.296368       4.016251  
1 1 1 8   -22 19 o 10.646  3.2994 1087.39    748.249   1081.99    1085.56   1092.27    1032.77   11.340  3.9920 11.245  3.8982 0.9448719E-01  5.579607  
1 1 1 8   -22 20 o 62.055  2.3952 37239.38   2865.06   45041.42   4467.09   31787.16   3734.28   68.213  3.4017 57.275  3.3912 10.93782       4.803370  
1 1 1 8   -22 21 f 33.975  2.3271 11198.07   1517.62   9557.78    2128.17   12895.29   2164.78   31.256  3.5908 36.412  3.1082 -5.155634      4.749233  
1 1 1 8   -22 22 o 36.863  2.0679 13162.90   1466.23   11800.21   1857.03   15418.64   2389.26   34.847  2.7826 39.837  3.1308 -4.989998      4.188583  
1 1 1 8   -22 23 o 18.433  2.6388 3347.75    912.588   4023.41    1278.92   2646.86    1302.59   20.135  3.4106 16.246  4.1402 3.888437       5.364127  
1 1 1 8   -22 24 o 17.803  2.8360 3136.62    942.366   3157.47    1370.33   3117.91    1298.02   17.729  4.0861 17.623  3.9155 0.1056595      5.659327  
1 1 1 8   -22 25 o 13.136  3.2413 1732.65    817.141   1420.23    1196.28   2005.92    1118.82   12.536  4.1983 14.207  3.9403 -1.671106      5.757749  
1 1 1 8   -21 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -21 1  o 9.2947  2.8445 834.072    558.289   648.502    814.560   998.474    766.694   9.3015  3.4334 10.351  3.3562 -1.049953      4.801273  
1 1 1 8   -21 2  o 65.644  2.6152 41675.48   3308.68   49723.91   4728.90   33956.86   4631.00   71.678  3.4261 59.161  4.0783 12.51736       5.326402  
1 1 1 8   -21 3  o 71.294  2.7243 49151.66   3743.98   48831.76   5360.81   49456.27   5231.15   71.005  3.9247 71.466  3.8040 -0.4605026     5.465657  
1 1 1 8   -21 4  o 130.977 3.8548 165791.80  9739.91   165996.70  13863.61  165592.09  13686.72  130.999 5.4922 130.842 5.4283 0.1573639      7.722090  
1 1 1 8   -21 5  o 150.396 4.2628 218584.41  12368.72  223567.80  17579.24  213698.59  17406.07  152.043 5.9987 148.641 6.0764 3.402267       8.538584  
1 1 1 8   -21 6  f 175.545 4.8100 297786.00  16291.19  315764.31  23106.16  280014.59  22972.85  180.713 6.6320 170.146 7.0064 10.56670       9.647429  
1 1 1 8   -21 7  f 28.739  2.4033 8030.90    1321.66   9048.20    1918.40   7111.82    1823.44   30.431  3.3180 26.900  3.6004 3.531321       4.896117  
1 1 1 8   -21 8  o 70.859  2.7116 48553.43   3703.75   50189.86   5279.73   46967.86   5197.03   71.995  3.8109 69.635  3.8799 2.359726       5.438449  
1 1 1 8   -21 9  o 31.832  3.4647 9899.98    2095.57   9899.98    2095.57   0.0000     0.0000    31.832  3.4647 ?       ?      0.000000       3.464738  
1 1 1 8   -21 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -21 11 o 74.824  3.8825 54206.55   5591.12   0.0000     0.0000    54206.55   5591.12   ?       ?      74.824  3.8825 0.000000       3.882532  
1 1 1 8   -21 12 o 34.881  2.2497 11797.01   1507.33   12290.25   2137.12   11308.75   2126.30   35.537  3.1464 34.065  3.2723 1.471973       4.539594  
1 1 1 8   -21 13 o 51.254  2.4016 25422.35   2370.59   26393.78   3364.88   24465.05   3340.30   52.174  3.3574 50.216  3.4657 1.958019       4.825207  
1 1 1 8   -21 14 o 99.764  3.1913 96203.23   6140.53   106051.50  8699.45   86424.49   8668.68   104.711 4.3112 94.486  4.7661 10.22480       6.426681  
1 1 1 8   -21 15 o 76.705  2.7744 56886.70   4103.09   64511.36   5816.89   49336.28   5788.50   81.653  3.6984 71.355  4.2194 10.29803       5.610879  
1 1 1 8   -21 16 o 41.913  2.3108 17013.95   1863.19   17380.46   2649.59   16655.44   2620.55   42.300  3.2688 41.400  3.3051 0.8999100      4.648527  
1 1 1 8   -21 17 o 22.148  1.7810 4767.35    755.381   5483.79    1420.73   4485.01    891.891   23.616  3.1971 21.441  2.1845 2.175468       3.872158  
1 1 1 8   -21 18 o 113.614 3.5392 124763.10  7756.00   136834.41  10734.13  111576.10  11219.21  118.949 4.6819 107.357 5.4289 11.59205       7.168935  
1 1 1 8   -21 19 o 29.784  2.0431 8606.08    1168.05   11109.67   2024.73   7357.26    1430.00   33.774  3.1402 27.468  2.7320 6.306335       4.162286  
1 1 1 8   -21 20 o 62.481  2.1853 37742.34   2632.82   38169.82   3752.89   37328.05   3694.53   62.796  3.1042 62.098  3.0904 0.6973000      4.380281  
1 1 1 8   -21 21 f 44.979  2.0561 19576.01   1781.32   21197.23   2991.57   18685.43   2217.25   46.734  3.3366 43.911  2.6266 2.823009       4.246390  
1 1 1 8   -21 22 o 11.073  3.3061 1195.90    760.773   1603.19    1111.06   836.380    1043.88   12.937  4.0223 10.544  3.8877 2.392634       5.594011  
1 1 1 8   -21 23 o 54.213  2.2001 28426.04   2298.59   29346.68   3703.16   27849.01   2931.74   55.018  3.5035 53.629  2.8409 1.388889       4.510558  
1 1 1 8   -21 24 o 36.663  1.9426 13015.64   1370.51   11574.61   2357.00   13751.71   1684.55   34.435  3.5973 37.666  2.3272 -3.231434      4.284450  
1 1 1 8   -21 25 o 21.258  2.3465 4416.71    947.323   3653.23    1498.59   4924.85    1222.58   19.080  4.1827 22.398  2.8940 -3.318192      5.086262  
1 1 1 8   -21 26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -20 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -20 1  o 89.116  3.0079 76772.82   5169.21   82199.63   7385.43   71561.16   7237.56   92.171  4.1598 85.976  4.3733 6.194679       6.035740  
1 1 1 8   -20 2  o 185.491 5.0478 332480.81  18065.59  329275.41  25627.72  335646.81  25470.22  184.522 7.2055 186.306 7.0920 -1.783722      10.11022  
1 1 1 8   -20 3  o 122.134 3.6608 144167.30  8624.96   147702.80  12289.30  140735.30  12107.80  123.571 5.1611 120.614 5.2103 2.957108       7.333751  
1 1 1 8   -20 4  o 201.535 5.4036 392475.31  21012.05  410968.09  29817.87  374234.09  29614.23  206.166 7.5016 196.712 7.8110 9.454437       10.82984  
1 1 1 8   -20 5  o 180.631 4.9163 315286.09  17134.03  346886.50  24316.10  284123.31  24147.15  189.420 6.6575 171.379 7.3127 18.04057       9.889303  
1 1 1 8   -20 6  o 121.701 3.6444 143144.50  8555.72   152492.80  12155.02  133964.70  12044.97  125.568 5.0226 117.666 5.3143 7.901146       7.312171  
1 1 1 8   -20 7  o 39.757  2.3836 15317.45   1821.72   14213.33   2619.45   16351.69   2535.21   38.198  3.5932 41.024  3.2259 -2.826962      4.828769  
1 1 1 8   -20 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -20 9  o 145.581 5.8631 204979.30  16450.29  0.0000     0.0000    204979.30  16450.29  ?       ?      145.581 5.8631 0.000000       5.863135  
1 1 1 8   -20 10 o 37.486  2.2725 13618.41   1637.40   14046.30   2324.13   13196.72   2307.24   38.006  3.1961 36.823  3.2787 1.182945       4.578752  
1 1 1 8   -20 11 o 54.457  2.4419 28693.73   2561.61   30741.94   3632.38   26667.32   3613.02   56.324  3.3546 52.429  3.5900 3.895142       4.913376  
1 1 1 8   -20 12 o 74.317  2.5986 53396.43   3723.89   57996.13   5588.11   49722.05   4994.50   77.409  3.7492 71.667  3.6203 5.741562       5.211849  
1 1 1 8   -20 13 o 163.424 4.7188 258103.70  14877.23  294806.00  19832.25  210870.91  22498.18  174.631 5.8890 147.565 7.9237 27.06609       9.872490  
1 1 1 8   -20 14 o 151.874 4.4743 222918.20  13108.80  240187.41  17570.19  201236.80  19687.20  157.610 5.7823 144.188 7.0919 13.42177       9.150373  
1 1 1 8   -20 15 o 53.673  1.8883 27851.98   1954.22   29225.52   2783.92   26517.64   2743.90   54.952  2.6309 52.334  2.7243 2.618553       3.787288  
1 1 1 8   -20 16 o 47.371  2.0143 21707.70   1838.54   24822.12   3118.41   20048.33   2276.23   50.600  3.2077 45.491  2.6018 5.108295       4.130215  
1 1 1 8   -20 17 o 10.870  2.6369 1186.75    547.808   1449.78    875.026   1017.22    702.512   12.139  3.5251 10.301  3.1977 1.838017       4.759373  
1 1 1 8   -20 18 o 77.729  2.7306 58411.50   4092.60   76940.47   6089.46   43147.49   5526.97   89.194  3.5422 66.707  4.3134 22.48686       5.581482  
1 1 1 8   -20 19 o 58.024  2.0745 32551.34   2320.87   30542.63   3310.45   34492.95   3254.69   56.158  3.0641 59.700  2.8310 -3.542923      4.171700  
1 1 1 8   -20 20 o 32.856  2.3781 10478.75   1498.73   10261.19   2147.80   10685.22   2092.33   32.412  3.4861 33.099  3.3179 -0.6877670     4.812631  
1 1 1 8   -20 21 o 90.335  3.0275 78885.59   5274.26   85055.64   7476.86   72774.40   7441.12   93.762  4.1394 86.699  4.4592 7.063103       6.084283  
1 1 1 8   -20 22 o 23.110  2.5356 5218.91    1113.07   5916.77    1612.33   4583.50    1538.50   24.506  3.5067 21.461  3.8537 3.044714       5.210373  
1 1 1 8   -20 23 o 82.371  2.8884 65596.16   4587.69   69379.63   6508.25   61859.46   6467.90   84.671  3.9914 79.929  4.2049 4.742126       5.797656  
1 1 1 8   -20 24 o 42.314  2.3884 17344.07   1943.81   19737.72   2777.61   15046.68   2721.19   45.097  3.2103 39.308  3.6255 5.789345       4.842511  
1 1 1 8   -20 25 o 22.316  2.5721 4872.59    1088.22   5661.82    1570.59   4143.85    1509.19   23.963  3.4969 20.365  3.9800 3.597513       5.297998  
1 1 1 8   -20 26 o 41.692  2.3939 16839.74   1919.35   15878.08   2727.09   17783.67   2701.84   40.397  3.5311 42.788  3.2950 -2.391747      4.829668  
1 1 1 8   -19 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -19 1  o 65.168  3.7500 41143.79   4699.55   41143.79   4699.55   0.0000     0.0000    65.168  3.7500 ?       ?      0.000000       3.749989  
1 1 1 8   -19 2  o 141.816 4.0564 194360.50  11098.25  210942.20  15779.88  178129.50  15612.06  147.699 5.5420 135.690 5.9724 12.00861       8.147604  
1 1 1 8   -19 3  o 245.387 6.4271 581835.69  30431.21  599991.88  43146.89  563864.62  42926.43  249.110 8.9834 241.474 9.2220 7.635315       12.87424  
1 1 1 8   -19 4  o 98.495  3.1868 93774.54   6053.75   103123.10  8664.10   84856.87   8462.08   103.251 4.3549 93.626  4.6950 9.624100       6.403774  
1 1 1 8   -19 5  o 83.186  2.9079 66900.93   4664.41   72304.13   6667.64   61722.42   6527.53   86.440  4.0051 79.838  4.2489 6.602654       5.838991  
1 1 1 8   -19 6  o 60.298  3.6825 35238.69   4267.77   35238.69   4267.77   0.0000     0.0000    60.298  3.6825 ?       ?      0.000000       3.682527  
1 1 1 8   -19 7  o 97.289  4.4602 91588.16   8357.82   0.0000     0.0000    91588.16   8357.82   ?       ?      97.289  4.4602 0.000000       4.460220  
1 1 1 8   -19 8  o 59.215  2.5133 33919.30   2867.59   30946.35   4074.61   36836.79   4036.43   56.487  3.7565 61.671  3.4023 -5.184265      5.068236  
1 1 1 8   -19 9  o 61.361  2.5382 36419.37   3001.35   40155.35   4261.58   32742.52   4227.71   64.395  3.4393 58.108  3.7880 6.287251       5.116424  
1 1 1 8   -19 10 o 39.405  2.2880 15044.26   1733.66   12279.70   2457.45   17783.39   2446.12   35.475  3.6385 42.811  2.9772 -7.336506      4.701319  
1 1 1 8   -19 11 o 55.720  2.4593 30038.21   2639.90   27910.99   3739.31   32152.00   3727.48   53.641  3.6311 57.606  3.3652 -3.964771      4.950706  
1 1 1 8   -19 12 o 133.012 3.8687 170981.91  9927.23   175983.20  14048.93  165994.50  14029.53  134.892 5.4039 130.995 5.5583 3.896927       7.752233  
1 1 1 8   -19 13 o 176.483 4.8270 300973.91  16436.19  298887.00  23252.73  303057.81  23235.84  175.802 6.8621 177.028 6.8092 -1.226257      9.667144  
1 1 1 8   -19 14 o 55.487  2.4594 29787.91   2628.90   36568.72   3731.70   23107.02   3704.10   61.459  3.1546 48.757  3.9681 12.70156       5.069271  
1 1 1 8   -19 15 o 30.492  2.2584 9026.81    1320.44   8868.49    1883.77   9179.74    1851.41   30.127  3.2913 30.669  3.1716 -0.5428963     4.570687  
1 1 1 8   -19 16 o 121.981 3.8854 143822.80  9141.21   152051.41  12935.47  135614.20  12919.79  125.372 5.3549 118.374 5.6681 6.997940       7.797575  
1 1 1 8   -19 17 o 61.086  2.3419 36084.54   2757.59   45034.30   4335.83   30005.40   3573.45   68.212  3.3012 55.644  3.3407 12.56845       4.696640  
1 1 1 8   -19 18 o 78.135  2.7983 59026.15   4215.74   63201.33   5969.79   54872.84   5954.14   80.812  3.8362 75.272  4.1116 5.540009       5.623283  
1 1 1 8   -19 19 o 91.534  3.0489 80991.97   5382.03   76038.52   7620.51   85921.66   7602.21   88.627  4.4667 94.237  4.1877 -5.610352      6.122778  
1 1 1 8   -19 20 f 57.730  2.5221 32242.63   2805.12   31024.40   3981.83   33442.93   3952.40   56.564  3.6648 58.747  3.4996 -2.182369      5.067387  
1 1 1 8   -19 21 o 100.910 3.2244 98425.64   6275.65   110938.20  8888.90   85990.49   8861.37   107.100 4.3064 94.242  4.8856 12.85851       6.512588  
1 1 1 8   -19 22 o 42.059  2.3861 17136.49   1930.21   19406.57   2754.46   14946.17   2705.65   44.715  3.2111 39.176  3.6170 5.539288       4.836700  
1 1 1 8   -19 23 o 42.186  2.3884 17239.54   1937.85   20457.12   2770.51   14157.51   2711.52   45.921  3.1430 38.108  3.7322 7.812195       4.879319  
1 1 1 8   -19 24 o 61.458  2.3710 36526.02   2808.86   42115.47   4388.31   32646.64   3655.90   65.952  3.4575 58.054  3.2741 7.897869       4.761761  
1 1 1 8   -19 25 o 19.574  2.4358 3756.79    900.894   5619.79    1480.09   2660.38    1135.46   23.900  3.2943 16.275  3.6970 7.624125       4.951788  
1 1 1 8   -19 26 o 37.296  2.3832 13486.37   1707.57   14026.64   2429.55   12958.98   2400.44   37.966  3.3479 36.471  3.4490 1.494637       4.806680  
1 1 1 8   -19 27 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -18 0  o 74.241  3.8733 53365.97   5534.10   0.0000     0.0000    53365.97   5534.10   ?       ?      74.241  3.8733 0.000000       3.873286  
1 1 1 8   -18 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -18 2  o 177.362 6.9087 304213.41  23618.48  304213.41  23618.48  0.0000     0.0000    177.362 6.9087 ?       ?      0.000000       6.908657  
1 1 1 8   -18 3  o 72.637  2.7227 51018.31   3812.58   61234.71   5475.34   41402.47   5311.97   79.554  3.5730 65.344  4.2322 14.21011       5.538722  
1 1 1 8   -18 4  o 103.016 4.6914 102684.90  9308.84   102684.90  9308.84   0.0000     0.0000    103.016 4.6914 ?       ?      0.000000       4.691412  
1 1 1 8   -18 5  o 196.364 7.4733 372865.41  28288.43  0.0000     0.0000    372865.41  28288.43  ?       ?      196.364 7.4733 0.000000       7.473269  
1 1 1 8   -18 6  o 85.521  2.9362 70705.86   4842.23   77974.55   6914.57   63710.68   6783.23   89.773  3.9983 81.112  4.3462 8.661377       5.905624  
1 1 1 8   -18 7  o 149.037 4.2284 214654.09  12157.90  192418.09  17231.84  236695.20  17156.16  141.021 6.3435 156.462 5.6873 -15.44061      8.519718  
1 1 1 8   -18 8  o 94.259  3.0876 85883.84   5612.88   91887.71   7966.17   79964.72   7909.76   97.458  4.2427 90.889  4.5205 6.568718       6.199636  
1 1 1 8   -18 9  o 30.457  2.2340 9005.19    1304.83   9341.55    1854.27   8675.24    1836.47   30.944  3.1466 29.798  3.2436 1.146225       4.519091  
1 1 1 8   -18 10 o 21.433  2.2899 4486.33    933.170   4692.39    1322.15   4281.80    1317.27   21.808  3.2375 20.788  3.3984 1.019182       4.693691  
1 1 1 8   -18 11 o 69.157  2.2957 46232.67   3061.79   44712.84   4328.03   47755.32   4332.02   67.968  3.3072 70.252  3.2014 -2.284569      4.602917  
1 1 1 8   -18 12 o 29.022  2.2679 8182.60    1260.99   8850.45    1803.19   7543.40    1764.08   30.111  3.1473 27.748  3.3604 2.363348       4.604143  
1 1 1 8   -18 13 o 34.485  2.2504 11531.83   1490.55   9539.29    2097.39   13565.04   2118.68   31.231  3.5398 37.364  2.9604 -6.132786      4.614541  
1 1 1 8   -18 14 o 37.977  1.8351 13959.11   1341.91   14376.49   1641.53   13118.32   2329.85   38.522  2.2159 36.709  3.3224 1.813450       3.993559  
1 1 1 8   -18 15 o 39.518  2.2963 15130.13   1744.93   17112.00   2480.51   13188.69   2455.08   41.984  3.0808 36.792  3.4973 5.192547       4.660753  
1 1 1 8   -18 16 o 35.016  1.8018 11870.95   1214.32   13344.78   2212.08   11235.26   1452.78   37.044  3.1211 34.038  2.2222 3.005836       3.831371  
1 1 1 8   -18 17 o 38.928  1.8774 14666.61   1407.21   17624.89   2507.39   13306.39   1700.22   42.613  3.0674 37.045  2.3893 5.567966       3.888129  
1 1 1 8   -18 18 o 82.841  2.7969 66341.06   4468.08   62728.62   6137.62   70413.99   6517.09   80.502  3.9600 85.302  3.9669 -4.799980      5.605199  
1 1 1 8   -18 19 o 51.741  2.4093 25906.43   2400.85   25040.00   3400.52   26767.58   3390.13   50.804  3.4871 52.544  3.3585 -1.739681      4.841414  
1 1 1 8   -18 20 o 43.935  2.3953 18694.53   2024.70   18055.04   2880.47   19319.04   2846.54   43.100  3.4905 44.605  3.3285 -1.505119      4.823063  
1 1 1 8   -18 21 o 30.343  2.0131 8929.56    1172.98   9209.83    2009.57   8784.73    1444.61   30.690  3.4503 30.058  2.5116 0.6326313      4.267618  
1 1 1 8   -18 22 o 75.469  2.6367 55064.26   3837.01   54435.07   5714.48   55580.83   5177.84   74.978  3.9605 75.786  3.5476 -0.8076019     5.317106  
1 1 1 8   -18 23 o 48.911  2.4308 23156.86   2288.88   26604.59   3259.76   19803.96   3214.62   52.390  3.2377 45.134  3.7211 7.256142       4.932426  
1 1 1 8   -18 24 o 68.271  2.6650 45074.56   3506.87   49979.82   4976.56   40236.14   4942.54   71.854  3.5977 64.428  3.9919 7.426231       5.373937  
1 1 1 8   -18 25 o 4.6826  2.2054 -576.5442  515.112   -613.3118  800.046   -550.5098  673.218   6.2711  2.8829 5.6909  2.6264 0.5802889      3.899854  
1 1 1 8   -18 26 o 59.999  2.3110 34812.19   2672.79   34806.88   4185.90   34815.84   3472.95   59.929  3.6339 59.971  3.0083 -0.4239655E-01 4.717483  
1 1 1 8   -18 27 o 59.113  2.1155 33785.14   2411.21   30612.23   3418.51   36926.54   3401.49   56.216  3.1615 61.774  2.8590 -5.557621      4.262532  
1 1 1 8   -17 0  o 79.485  2.8387 61083.66   4350.41   73741.98   6210.86   48890.88   6095.58   87.311  3.6918 71.016  4.4672 16.29509       5.795249  
1 1 1 8   -17 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -17 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -17 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -17 4  o 280.696 7.2309 761306.62  39164.81  851901.00  55477.41  671297.88  55297.85  296.868 9.6896 263.443 10.893 33.42496       14.57860  
1 1 1 8   -17 5  o 59.578  2.5090 34335.82   2880.38   36017.86   4114.42   32719.10   4033.74   60.973  3.5089 58.098  3.6130 2.875301       5.036519  
1 1 1 8   -17 6  o 152.700 4.2974 225332.30  12660.31  226073.41  17953.81  224599.30  17855.35  152.891 6.0928 152.391 6.0793 0.4995422      8.606967  
1 1 1 8   -17 7  o 71.663  2.6908 49659.09   3717.39   46067.74   5287.66   53168.79   5227.22   68.956  3.9876 74.114  3.6634 -5.157478      5.414997  
1 1 1 8   -17 8  o 89.985  2.9687 78273.46   5151.87   68180.50   7183.86   88960.64   7392.31   83.911  4.4490 95.901  4.0002 -11.98933      5.982918  
1 1 1 8   -17 9  o 106.570 4.7198 109879.90  9689.68   109879.90  9689.68   0.0000     0.0000    106.570 4.7198 ?       ?      0.000000       4.719811  
1 1 1 8   -17 10 o 128.197 3.9178 158839.70  9688.11   165440.20  14278.05  153207.80  13188.80  130.771 5.6671 125.845 5.4396 4.926743       7.855246  
1 1 1 8   -17 11 o 43.244  2.3163 18109.41   1927.36   16686.53   2732.67   19517.89   2718.80   41.427  3.4468 44.848  3.1593 -3.420700      4.675678  
1 1 1 8   -17 12 o 96.288  4.4315 89714.45   8218.32   89714.45   8218.32   0.0000     0.0000    96.288  4.4315 ?       ?      0.000000       4.431465  
1 1 1 8   -17 13 o 138.442 3.9832 185223.50  10638.42  192390.59  15049.11  178064.09  15040.89  141.045 5.5356 135.674 5.7535 5.370560       7.984116  
1 1 1 8   -17 14 o 159.078 4.6834 244565.80  14372.48  234702.30  21715.14  252255.09  19172.93  155.736 7.2399 161.512 6.1582 -5.775589      9.504689  
1 1 1 8   -17 15 f 65.840  2.6012 41922.83   3300.93   41559.40   4673.02   42284.78   4663.43   65.500  3.7094 66.073  3.6691 -0.5732117     5.217497  
1 1 1 8   -17 16 o 191.482 5.4873 354332.09  20270.53  377739.59  26710.10  322540.59  31128.11  197.662 7.0083 182.550 8.8560 15.11217       11.29358  
1 1 1 8   -17 17 o 60.629  2.5244 35556.34   2949.25   37006.18   4177.12   34115.16   4164.64   61.807  3.5140 59.327  3.6526 2.479847       5.068540  
1 1 1 8   -17 18 o 26.621  1.8173 6874.84    928.695   6419.05    1125.12   7849.31    1645.12   25.681  2.2927 28.347  3.0532 -2.666304      3.818138  
1 1 1 8   -17 19 o 40.232  2.2924 15680.09   1773.72   14211.08   2513.49   17137.29   2503.37   38.208  3.4433 42.013  3.1074 -3.805019      4.638088  
1 1 1 8   -17 20 o 96.614  3.1365 90227.63   5844.41   90851.32   8283.60   89609.43   8247.01   96.897  4.4385 96.231  4.4497 0.6664581      6.284895  
1 1 1 8   -17 21 o 53.234  2.4713 27423.34   2533.71   25682.29   3595.58   29140.63   3570.95   51.444  3.6427 54.830  3.3889 -3.386883      4.975354  
1 1 1 8   -17 22 o 53.766  2.4798 27972.96   2567.95   30685.01   3646.74   25305.41   3616.70   56.271  3.3712 51.059  3.6928 5.211895       5.000160  
1 1 1 8   -17 23 f 35.857  2.3758 12469.71   1635.89   15416.88   2337.87   9642.31    2289.88   39.840  3.0621 31.364  3.8620 8.476418       4.928637  
1 1 1 8   -17 24 o 53.290  2.1272 27465.64   2184.78   23864.55   3540.40   29680.38   2776.49   49.574  3.7253 55.380  2.6033 -5.806324      4.544767  
1 1 1 8   -17 25 o 31.567  2.3780 9676.37    1439.04   10387.75   2056.47   8993.80    2014.40   32.632  3.3090 30.317  3.5050 2.314442       4.820203  
1 1 1 8   -17 26 o 42.803  2.0394 17730.99   1680.98   18017.80   2118.76   17243.79   2761.46   43.121  2.5557 42.120  3.4244 1.001320       4.272963  
1 1 1 8   -17 27 o 28.076  2.3637 7665.53    1269.71   7978.56    1856.81   7390.60    1740.14   28.539  3.4382 27.462  3.3504 1.076643       4.800662  
1 1 1 8   -16 0  o 120.613 3.6242 140598.50  8432.36   153968.00  11967.46  127416.30  11883.30  126.178 4.9206 114.746 5.3775 11.43290       7.289040  
1 1 1 8   -16 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -16 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -16 3  o 151.213 6.0891 221148.50  17745.19  221148.50  17745.19  0.0000     0.0000    151.213 6.0891 ?       ?      0.000000       6.089051  
1 1 1 8   -16 4  o 106.870 4.7691 110503.20  9818.07   110503.20  9818.07   0.0000     0.0000    106.870 4.7691 ?       ?      0.000000       4.769099  
1 1 1 8   -16 5  o 64.486  2.5818 40218.32   3208.80   41032.61   4571.96   39427.83   4504.65   65.085  3.6521 63.795  3.6719 1.290653       5.178812  
1 1 1 8   -16 6  o 92.310  4.3452 82462.66   7724.40   82462.66   7724.40   0.0000     0.0000    92.310  4.3452 ?       ?      0.000000       4.345177  
1 1 1 8   -16 7  f 155.485 4.3535 233623.09  13059.45  239444.50  18507.29  227849.91  18430.64  157.354 6.1018 153.485 6.2309 3.868073       8.721007  
1 1 1 8   -16 8  o 68.194  2.6255 44971.50   3451.21   49999.96   4908.01   40053.21   4853.94   71.872  3.5470 64.285  3.9286 7.586555       5.292915  
1 1 1 8   -16 9  o 73.855  2.7163 52741.30   3867.67   58804.25   5490.11   46767.61   5449.54   77.952  3.6571 69.474  4.0796 8.477493       5.478842  
1 1 1 8   -16 10 o 61.317  2.5266 36366.76   2985.56   30260.18   4231.19   42421.88   4213.32   55.841  3.9490 66.199  3.3061 -10.35850      5.150258  
1 1 1 8   -16 11 o 151.859 4.2737 222857.70  12521.22  224326.20  17713.39  221391.09  17701.98  152.300 6.0344 151.297 6.0708 1.002655       8.559677  
1 1 1 8   -16 12 o 80.808  2.8418 63131.42   4427.90   63699.40   6266.16   62564.95   6257.83   81.122  4.0122 80.393  4.0437 0.7289658      5.696401  
1 1 1 8   -16 13 o 139.731 4.1631 188698.59  11221.60  207695.80  15150.31  165609.30  16702.47  146.563 5.3617 130.793 6.6342 15.76973       8.529943  
1 1 1 8   -16 14 o 112.422 3.4386 122154.00  7456.72   117360.10  10541.93  126954.20  10548.87  110.133 4.9693 114.563 4.7784 -4.430168      6.893973  
1 1 1 8   -16 15 o 57.227  2.4796 31681.94   2733.91   31181.75   3870.48   32179.99   3862.20   56.715  3.5516 57.623  3.4869 -0.9081268     4.977177  
1 1 1 8   -16 16 o 135.886 4.0764 178460.70  10685.51  192633.50  14464.40  161433.41  15854.23  141.143 5.3161 129.142 6.3766 12.00046       8.301933  
1 1 1 8   -16 17 o 95.005  3.0990 87248.70   5678.26   93247.10   8031.00   81252.47   8029.55   98.178  4.2458 91.618  4.5524 6.559067       6.225020  
1 1 1 8   -16 18 o 86.449  2.8813 72243.19   4803.57   67989.55   6647.52   76891.47   6949.05   83.810  4.1197 89.144  4.0470 -5.333733      5.774987  
1 1 1 8   -16 19 o 50.361  1.9878 24528.39   1929.45   21666.84   3224.46   26124.49   2408.17   47.235  3.5610 51.959  2.4065 -4.723389      4.297872  
1 1 1 8   -16 20 o 58.410  2.4922 33003.99   2804.81   28768.08   3964.23   37250.04   3968.98   54.451  3.7936 62.021  3.3258 -7.570396      5.045042  
1 1 1 8   -16 21 o 95.742  3.1249 88606.30   5770.08   86866.59   8159.27   90346.73   8161.00   94.742  4.4720 96.630  4.3847 -1.887344      6.262943  
1 1 1 8   -16 22 o 50.061  2.1681 24244.53   2091.12   29363.92   3420.68   21189.77   2642.36   55.050  3.2317 46.753  2.9415 8.297787       4.369940  
1 1 1 8   -16 23 o 93.522  3.0843 84546.88   5562.96   83324.20   7867.59   85769.34   7866.85   92.789  4.4031 94.147  4.3385 -1.357628      6.181356  
1 1 1 8   -16 24 o 46.823  2.4080 21225.82   2170.12   21427.45   3081.57   21027.45   3056.60   46.983  3.4197 46.539  3.4248 0.4433174      4.839829  
1 1 1 8   -16 25 f 77.741  2.5869 58422.26   3878.41   52694.38   5490.33   64127.52   5479.48   73.771  3.8672 81.419  3.4930 -7.647369      5.211200  
1 1 1 8   -16 26 f 23.212  2.5242 5263.96    1113.30   6521.35    1592.66   4062.51    1556.83   25.781  3.2725 20.143  4.1406 5.638617       5.277675  
1 1 1 8   -16 27 o 45.443  2.4123 19996.93   2109.47   22707.53   2984.10   17289.46   2982.38   48.387  3.2116 42.152  3.7011 6.234722       4.900275  
1 1 1 8   -15 0  o 165.450 6.5084 264731.91  20754.91  0.0000     0.0000    264731.91  20754.91  ?       ?      165.450 6.5084 0.000000       6.508360  
1 1 1 8   -15 1  o 66.805  2.6374 43161.66   3395.90   45203.19   4827.04   41161.11   4778.37   68.322  3.6719 65.178  3.8128 3.143532       5.293456  
1 1 1 8   -15 2  o 127.290 5.3177 156728.50  13043.39  0.0000     0.0000    156728.50  13043.39  ?       ?      127.290 5.3177 0.000000       5.317688  
1 1 1 8   -15 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -15 4  o 173.997 4.7756 292555.81  16032.05  305325.81  22726.39  279905.59  22619.49  177.697 6.6341 170.117 6.8993 7.579208       9.571434  
1 1 1 8   -15 5  o 48.882  2.3695 23126.56   2230.13   22138.54   3178.49   24084.56   3129.83   47.756  3.4700 49.835  3.2701 -2.078888      4.768084  
1 1 1 8   -15 6  o 118.170 3.5545 134961.41  8102.56   147559.50  11489.40  122496.90  11428.34  123.524 4.8256 112.509 5.2745 11.01565       7.148873  
1 1 1 8   -15 7  o 172.144 4.7325 286360.19  15718.00  271793.09  22259.36  300847.09  22197.98  167.630 6.8906 176.391 6.5277 -8.760391      9.491614  
1 1 1 8   -15 8  o 160.565 6.3366 249330.70  19610.10  249330.70  19610.10  0.0000     0.0000    160.565 6.3366 ?       ?      0.000000       6.336560  
1 1 1 8   -15 9  o 86.131  2.8378 71712.34   4713.95   77751.66   6517.41   65086.84   6826.38   89.654  3.7726 81.987  4.3267 7.667648       5.740501  
1 1 1 8   -15 10 o 186.307 5.0482 335410.19  18146.60  320766.00  25679.01  350018.31  25647.35  182.114 7.3163 190.262 6.9920 -8.147827      10.12005  
1 1 1 8   -15 11 o 118.224 3.5522 135083.80  8100.93   146297.70  11464.78  123902.40  11448.13  122.994 4.8362 113.155 5.2531 9.839203       7.140299  
1 1 1 8   -15 12 o 78.508  2.7992 59591.15   4237.25   58802.94   5996.18   60377.36   5988.58   77.934  3.9973 78.976  3.9388 -1.042076      5.611871  
1 1 1 8   -15 13 o 87.159  2.9528 73437.63   4963.08   73714.59   7017.44   73160.44   7020.26   87.273  4.1757 86.943  4.1935 0.3302689      5.917910  
1 1 1 8   -15 14 o 92.055  3.0425 81915.24   5401.38   77908.46   7632.54   85934.97   7644.87   89.715  4.4189 94.244  4.2110 -4.528366      6.104020  
1 1 1 8   -15 15 o 96.048  3.1188 89174.02   5777.38   92560.42   8165.85   85779.99   8175.06   97.811  4.3338 94.145  4.5095 3.666222       6.254375  
1 1 1 8   -15 16 o 54.251  2.4428 28476.98   2552.77   29852.73   3611.98   27104.00   3608.34   55.499  3.3861 52.861  3.5553 2.637848       4.909772  
1 1 1 8   -15 17 o 157.404 4.3991 239425.41  13359.43  260710.59  18885.93  218107.91  18900.24  164.208 5.9654 150.150 6.5336 14.05763       8.847249  
1 1 1 8   -15 18 o 108.550 3.4746 113894.70  7274.54   114224.30  10291.17  113565.50  10284.35  108.651 4.9173 108.336 4.9285 0.3149490      6.962013  
1 1 1 8   -15 19 o 67.060  2.4564 43482.16   3175.82   37515.70   4193.52   51505.96   4863.08   62.233  3.5034 72.953  3.4616 -10.71972      4.925099  
1 1 1 8   -15 20 o 120.474 3.7094 140280.59  8619.99   143743.59  11821.90  136349.30  12595.88  121.906 5.0323 118.702 5.5097 3.203529       7.461951  
1 1 1 8   -15 21 o 23.507  2.4167 5392.31    1081.53   6481.12    1624.56   4525.62    1449.41   25.690  3.3545 21.351  3.6460 4.339293       4.954436  
1 1 1 8   -15 22 o 75.458  2.7690 55055.22   4028.27   49822.29   5691.86   60306.49   5701.83   71.712  4.1273 78.939  3.7509 -7.226814      5.577109  
1 1 1 8   -15 23 o 76.787  2.5587 56997.69   3789.02   56972.16   5369.36   57023.01   5347.67   76.726  3.6340 76.762  3.6176 -0.3508759E-01 5.127626  
1 1 1 8   -15 24 o 16.061  2.8385 2565.09    848.235   3315.49    1195.82   1805.16    1203.39   18.221  3.5259 13.668  4.1749 4.552676       5.464605  
1 1 1 8   -15 25 o 88.665  2.9486 75995.12   5041.86   78889.35   7251.43   73286.56   7014.98   90.291  4.1699 87.018  4.1866 3.273239       5.908927  
1 1 1 8   -15 26 o 26.853  2.4328 7020.13    1247.95   7984.36    1775.95   6079.58    1754.00   28.568  3.2783 24.809  3.7802 3.758713       5.003698  
1 1 1 8   -15 27 o 39.176  1.9896 14857.66   1500.36   15726.85   1874.17   13306.59   2503.62   40.285  2.4202 36.952  3.5521 3.332718       4.298182  
1 1 1 8   -15 28 o 45.979  2.0320 20453.69   1799.88   24159.12   3094.54   18559.32   2212.64   49.915  3.2275 43.762  2.6302 6.153320       4.163506  
1 1 1 8   -14 0  o 100.882 3.2418 98372.31   6307.67   84798.26   8923.81   111925.60  8916.99   93.581  4.9555 107.577 4.3008 -13.99614      6.561515  
1 1 1 8   -14 1  o 279.099 7.2433 752674.31  39008.33  702512.81  55169.53  802823.19  55162.68  269.520 10.620 288.172 9.9269 -18.65289      14.53719  
1 1 1 8   -14 2  o 144.995 4.1446 203171.41  11593.65  208721.50  16426.99  197663.20  16364.97  146.908 5.8015 142.951 5.9408 3.956573       8.303617  
1 1 1 8   -14 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -14 4  o 260.233 9.6246 654815.38  48286.77  654815.38  48286.77  0.0000     0.0000    260.233 9.6246 ?       ?      0.000000       9.624643  
1 1 1 8   -14 5  o 126.533 5.3066 154870.41  12938.46  154870.41  12938.46  0.0000     0.0000    126.533 5.3066 ?       ?      0.000000       5.306586  
1 1 1 8   -14 6  o 81.655  2.8538 64460.84   4493.33   73505.02   6376.20   55538.54   6333.09   87.166  3.7969 75.715  4.3495 11.45097       5.773577  
1 1 1 8   -14 7  o 174.585 4.7861 294536.09  16121.68  280649.09  22820.67  308371.59  22778.38  170.342 6.9517 178.583 6.6161 -8.241196      9.596856  
1 1 1 8   -14 8  o 123.709 3.6702 147904.80  8758.65   140227.59  12407.98  155529.41  12365.33  120.390 5.3502 126.812 5.0593 -6.422729      7.363472  
1 1 1 8   -14 9  o 107.200 3.3735 111076.30  6975.37   113931.80  10019.32  108390.50  9716.97   108.517 4.7927 105.841 4.7661 2.675972       6.759110  
1 1 1 8   -14 10 o 47.843  2.3426 22155.28   2157.86   18548.20   3061.52   25716.33   3041.92   43.675  3.6635 51.515  3.0716 -7.840469      4.780765  
1 1 1 8   -14 11 o 141.692 4.0462 194017.91  11060.52  206507.09  15650.97  181557.50  15632.92  146.135 5.5558 136.994 5.9229 9.140869       8.120856  
1 1 1 8   -14 12 o 135.735 3.9202 178050.30  10265.22  178169.91  14517.36  177930.80  14517.06  135.723 5.5504 135.632 5.5540 0.9141541E-01  7.851975  
1 1 1 8   -14 13 o 102.157 3.2310 100870.90  6366.29   94776.99   8998.11   106978.90  9008.51   98.960  4.7219 105.163 4.4457 -6.203102      6.485442  
1 1 1 8   -14 14 o 148.446 4.4127 212970.50  12636.26  205628.20  18945.89  218853.80  16959.42  145.773 6.7482 150.435 5.8487 -4.662262      8.930049  
1 1 1 8   -14 15 o 104.264 3.3058 105077.20  6648.01   106190.30  9304.62   103916.40  9501.90   104.767 4.6101 103.630 4.7606 1.136780       6.626919  
1 1 1 8   -14 16 o 66.755  2.4298 43086.68   3127.27   40528.86   4127.12   46535.43   4792.29   64.701  3.3140 69.328  3.5916 -4.626862      4.886939  
1 1 1 8   -14 17 o 185.665 5.3270 333131.09  19080.54  360237.59  25182.05  296590.19  29237.79  193.031 6.7656 175.043 8.6761 17.98807       11.00218  
1 1 1 8   -14 18 o 52.046  2.4146 26212.33   2420.33   31659.01   3422.74   20764.86   3422.98   57.175  3.1116 46.211  3.8711 10.96398       4.966608  
1 1 1 8   -14 19 o 64.660  2.3773 40425.73   2963.51   44362.51   4586.79   37604.76   3882.73   67.690  3.5209 62.321  3.2371 5.368233       4.782863  
1 1 1 8   -14 20 o 42.700  1.8590 17638.86   1529.32   18666.01   1874.83   15596.36   2643.77   43.911  2.2180 40.041  3.4526 3.870079       4.103695  
1 1 1 8   -14 21 o 74.552  2.4574 53726.37   3533.18   51514.80   4998.89   55934.02   4994.47   72.954  3.5588 76.033  3.4101 -3.078781      4.928878  
1 1 1 8   -14 22 o 96.508  3.1347 90028.66   5834.62   79226.05   8236.78   100908.30  8266.09   90.457  4.7315 102.140 4.1995 -11.68349      6.326391  
1 1 1 8   -14 23 o 130.933 3.9643 165690.50  10012.57  177586.50  13597.70  151601.50  14798.18  135.514 5.2055 125.150 6.1415 10.36460       8.050798  
1 1 1 8   -14 24 o 52.867  2.4605 27046.04   2505.16   27469.23   3542.69   26622.79   3542.97   53.224  3.4655 52.390  3.5223 0.8337517      4.941258  
1 1 1 8   -14 25 o 54.545  2.4803 28787.87   2605.87   29487.20   3684.97   28088.33   3685.55   55.151  3.4775 53.816  3.5663 1.335217       4.981107  
1 1 1 8   -14 26 o 47.925  2.1219 22221.93   1959.05   20620.01   2476.98   24897.79   3201.35   46.126  2.7937 50.672  3.2892 -4.545551      4.315516  
1 1 1 8   -14 27 o 51.141  2.4358 25311.40   2398.75   28240.01   3416.13   22462.96   3369.05   53.979  3.2927 48.093  3.6548 5.886002       4.919244  
1 1 1 8   -14 28 o 46.958  2.4554 21350.49   2218.98   0.0000     0.0000    21350.49   2218.98   ?       ?      46.958  2.4554 0.000000       2.455410  
1 1 1 8   -13 0  o 73.813  2.7502 52682.20   3913.55   49868.84   5539.24   55486.15   5529.96   71.752  4.0135 75.709  3.7943 -3.956627      5.523088  
1 1 1 8   -13 1  o 246.653 9.1637 588264.31  43574.63  588264.31  43574.63  0.0000     0.0000    246.653 9.1637 ?       ?      0.000000       9.163742  
1 1 1 8   -13 2  o 77.466  2.8113 58021.60   4198.78   62263.03   5954.33   53826.47   5921.75   80.207  3.8553 74.547  4.1294 5.659889       5.649393  
1 1 1 8   -13 3  o 303.339 11.075 889683.88  64769.97  0.0000     0.0000    889683.88  64769.97  ?       ?      303.339 11.075 0.000000       11.07503  
1 1 1 8   -13 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -13 5  o 233.354 8.7133 526544.31  39198.18  526544.31  39198.18  0.0000     0.0000    233.354 8.7133 ?       ?      0.000000       8.713339  
1 1 1 8   -13 6  o 87.079  2.9524 73303.84   4957.87   81170.18   7026.56   65504.60   6996.52   91.599  3.9816 82.245  4.4212 9.353531       5.949852  
1 1 1 8   -13 7  f 49.285  2.3632 23508.87   2242.74   25246.43   3184.50   21798.96   3159.07   51.030  3.2483 47.386  3.4762 3.643307       4.757664  
1 1 1 8   -13 8  o 225.676 5.9628 492122.50  25964.75  479371.69  36734.63  504852.69  36704.80  222.646 8.5593 228.504 8.3316 -5.857712      11.94476  
1 1 1 8   -13 9  o 88.453  2.9701 75633.58   5066.38   67886.02   7176.75   83330.37   7153.19   83.729  4.4544 92.811  4.0003 -9.081711      5.986975  
1 1 1 8   -13 10 o 193.605 5.2085 362200.31  19456.42  387714.09  27529.14  336737.00  27501.94  200.254 7.1298 186.587 7.6485 13.66702       10.45623  
1 1 1 8   -13 11 o 124.590 3.6801 150018.50  8844.98   158111.70  12517.20  141947.20  12500.21  127.862 5.0793 121.127 5.3570 6.734947       7.382203  
1 1 1 8   -13 12 o 199.104 7.5615 383340.19  29022.11  383340.19  29022.11  0.0000     0.0000    199.104 7.5615 ?       ?      0.000000       7.561535  
1 1 1 8   -13 13 o 135.063 4.0868 176307.20  10647.47  178477.70  15795.82  174499.80  14414.40  135.820 6.0372 134.315 5.5691 1.504883       8.213571  
1 1 1 8   -13 14 o 139.881 4.0137 189092.59  10831.33  203007.59  15304.33  175128.30  15331.34  144.893 5.4793 134.542 5.9150 10.35019       8.062841  
1 1 1 8   -13 15 o 59.518  2.5058 34266.53   2873.74   33544.73   4056.79   34993.54   4071.43   58.831  3.5877 60.096  3.5235 -1.265461      5.028599  
1 1 1 8   -13 16 o 179.979 4.9048 313016.91  17032.03  322591.41  24068.60  303413.31  24105.30  182.651 6.8354 177.122 7.0613 5.529236       9.827728  
1 1 1 8   -13 17 o 199.157 5.7570 383314.50  22119.16  385130.19  34073.69  381992.19  29079.10  199.515 8.8654 198.752 7.5900 0.7632904      11.67061  
1 1 1 8   -13 18 o 150.726 4.4763 219562.70  13015.35  222600.91  17428.60  215732.20  19569.89  151.715 5.9600 149.316 6.8045 2.398804       9.045609  
1 1 1 8   -13 19 o 81.924  2.8604 64885.25   4518.61   68181.02   6376.11   61560.01   6404.55   83.937  3.9445 79.736  4.1737 4.200722       5.742686  
1 1 1 8   -13 20 f 38.290  2.2739 14207.22   1673.88   12420.47   2361.62   16011.04   2372.87   35.697  3.4694 40.606  3.0482 -4.909286      4.618256  
1 1 1 8   -13 21 o 99.972  3.1975 96605.38   6165.46   105731.50  8699.09   87393.99   8739.60   104.552 4.3176 95.015  4.7782 9.536957       6.439984  
1 1 1 8   -13 22 o 64.378  2.5918 40084.59   3215.71   41715.34   4558.91   38469.77   4536.57   65.628  3.6109 63.008  3.7451 2.620613       5.202375  
1 1 1 8   -13 23 o 168.223 4.6448 273463.69  15075.30  284463.00  21296.95  262417.19  21342.51  171.517 6.4410 164.716 6.7235 6.801331       9.310839  
1 1 1 8   -13 24 o 128.157 3.9216 158742.30  9694.50   159756.09  14280.82  157875.70  13202.75  128.497 5.7695 127.754 5.3632 0.7423096      7.877295  
1 1 1 8   -13 25 o 14.167  3.0692 2013.30    815.373   2579.48    1177.20   1491.20    1130.44   16.024  3.8518 12.626  4.0738 3.397876       5.606460  
1 1 1 8   -13 26 o 78.780  3.9961 60081.98   6059.77   60081.98   6059.77   0.0000     0.0000    78.780  3.9961 ?       ?      0.000000       3.996069  
1 1 1 8   -13 27 o 40.380  3.2857 15848.63   2540.14   0.0000     0.0000    15848.63   2540.14   ?       ?      40.380  3.2857 0.000000       3.285731  
1 1 1 8   -13 28 o 18.007  2.3548 3184.41    799.283   2678.85    1107.37   3734.25    1154.84   16.337  3.6065 19.411  3.1914 -3.074438      4.815833  
1 1 1 8   -12 0  f 266.543 6.9460 686483.38  35724.18  641206.12  50529.36  731733.00  50513.88  257.490 10.181 275.116 9.5218 -17.62680      13.94014  
1 1 1 8   -12 1  o 46.201  3.3363 20718.48   2956.75   20718.48   2956.75   0.0000     0.0000    46.201  3.3363 ?       ?      0.000000       3.336334  
1 1 1 8   -12 2  o 265.176 9.7850 679919.31  50024.20  0.0000     0.0000    679919.31  50024.20  ?       ?      265.176 9.7850 0.000000       9.785038  
1 1 1 8   -12 3  o 207.121 7.8635 414832.81  31396.37  414832.81  31396.37  0.0000     0.0000    207.121 7.8635 ?       ?      0.000000       7.863489  
1 1 1 8   -12 4  f 63.799  3.6571 39432.68   4487.07   0.0000     0.0000    39432.68   4487.07   ?       ?      63.799  3.6571 0.000000       3.657131  
1 1 1 8   -12 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -12 6  o 50.897  3.4025 25125.60   3325.17   25125.60   3325.17   0.0000     0.0000    50.897  3.4025 ?       ?      0.000000       3.402476  
1 1 1 8   -12 7  o 384.450 13.851 1429032.00 102670.50 1429032.00 102670.50 0.0000     0.0000    384.450 13.851 ?       ?      0.000000       13.85119  
1 1 1 8   -12 8  o 211.588 7.9748 432910.41  32528.42  0.0000     0.0000    432910.41  32528.42  ?       ?      211.588 7.9748 0.000000       7.974809  
1 1 1 8   -12 9  f 186.365 5.0476 335620.69  18150.09  325102.09  25674.88  346128.09  25661.32  183.345 7.2656 189.199 7.0354 -5.853760      10.11362  
1 1 1 8   -12 10 o 330.183 8.4551 1053403.00 53869.69  1100928.00 76191.58  1005898.00 76174.91  337.457 11.709 322.525 12.252 14.93152       16.94733  
1 1 1 8   -12 11 o 107.991 3.3933 112719.60  7068.00   114376.90  10164.17  111167.80  9835.26   108.727 4.8529 107.192 4.7630 1.535225       6.799762  
1 1 1 8   -12 12 o 237.525 10.575 545857.38  48388.19  545857.38  48388.19  0.0000     0.0000    237.525 10.575 ?       ?      0.000000       10.57524  
1 1 1 8   -12 13 o 41.451  1.7653 16620.89   1409.87   13669.71   2513.87   17975.10   1702.89   37.461  3.5160 43.097  2.0519 -5.636051      4.070920  
1 1 1 8   -12 14 o 228.072 6.0150 502627.59  26470.12  499291.00  37414.00  505971.50  37454.84  227.232 8.5410 228.752 8.4932 -1.519058      12.04500  
1 1 1 8   -12 15 o 84.237  2.8223 68594.27   4584.87   67388.48   6307.03   69945.55   6676.72   83.447  3.9246 85.012  4.0787 -1.564651      5.660264  
1 1 1 8   -12 16 o 254.068 6.6282 623729.19  32494.24  609853.88  45924.40  637640.00  45983.24  251.133 9.4862 256.805 9.2871 -5.672546      13.27549  
1 1 1 8   -12 17 o 99.002  4.4851 94837.30   8552.89   94837.30   8552.89   0.0000     0.0000    99.002  4.4851 ?       ?      0.000000       4.485058  
1 1 1 8   -12 18 o 52.722  2.4195 26897.00   2456.88   28746.62   3463.79   25024.23   3485.41   54.462  3.3089 50.782  3.5769 3.680454       4.872669  
1 1 1 8   -12 19 o 140.936 4.2385 191970.41  11522.99  192391.09  17168.19  191625.50  15544.48  141.012 6.3204 140.756 5.7304 0.2561798      8.531422  
1 1 1 8   -12 20 o 150.607 4.7646 219243.30  13840.71  217545.00  19570.74  220942.70  19576.71  149.945 6.7759 151.116 6.7249 -1.171021      9.546636  
1 1 1 8   -12 21 f 116.014 3.5980 130087.30  8051.35   125033.20  11675.08  134670.59  11118.00  113.667 5.3334 117.995 4.8896 -4.327873      7.235605  
1 1 1 8   -12 22 o 41.068  2.2862 16336.52   1806.10   17660.09   2558.43   15021.64   2550.02   42.651  3.1278 39.296  3.3934 3.355518       4.615061  
1 1 1 8   -12 23 o 59.662  2.5409 34434.13   2920.89   36951.40   4118.12   31885.70   4143.52   61.764  3.4664 57.341  3.7625 4.422623       5.115936  
1 1 1 8   -12 24 o 31.266  2.3642 9493.56    1416.97   9760.31    2007.76   9228.85    2000.06   31.617  3.3386 30.725  3.4291 0.8926582      4.785910  
1 1 1 8   -12 25 o 49.397  3.3449 23669.86   3172.14   23669.86   3172.14   0.0000     0.0000    49.397  3.3449 ?       ?      0.000000       3.344930  
1 1 1 8   -12 26 o 13.703  3.4875 1883.13    925.098   0.0000     0.0000    1883.13    925.098   ?       ?      13.703  3.4875 0.000000       3.487506  
1 1 1 8   -12 27 o 34.542  2.2468 11569.87   1490.68   10774.52   2085.09   12401.39   2131.97   33.242  3.2911 35.701  3.1237 -2.459393      4.537498  
1 1 1 8   -12 28 o 28.612  2.2358 7953.28    1225.60   7101.24    1707.37   8859.02    1760.36   26.910  3.3582 30.134  3.0677 -3.223719      4.548458  
1 1 1 8   -11 0  o 142.033 4.0834 194956.41  11188.83  185260.41  15825.19  204647.91  15821.61  138.386 5.9352 145.471 5.6425 -7.085236      8.189276  
1 1 1 8   -11 1  o 157.689 6.2596 240484.50  19024.68  240484.50  19024.68  0.0000     0.0000    157.689 6.2596 ?       ?      0.000000       6.259644  
1 1 1 8   -11 2  o 194.255 5.2474 364636.09  19667.37  354892.09  27824.43  374365.31  27803.31  191.563 7.5358 196.764 7.3296 -5.201111      10.51246  
1 1 1 8   -11 3  o 206.777 5.5415 413159.59  22108.97  393812.81  31290.46  432447.81  31243.21  201.790 8.0455 211.486 7.6624 -9.696014      11.11044  
1 1 1 8   -11 4  o 84.680  2.9326 69323.13   4788.54   68822.84   6786.61   69819.14   6757.51   84.321  4.1807 84.933  4.1323 -0.6119843     5.878239  
1 1 1 8   -11 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -11 6  o 153.568 6.1155 228082.00  18100.76  228082.00  18100.76  0.0000     0.0000    153.568 6.1155 ?       ?      0.000000       6.115541  
1 1 1 8   -11 7  o 188.370 5.0965 342880.41  18523.26  356098.59  26197.00  329664.50  26194.70  191.907 7.0807 184.625 7.3615 7.281250       10.21409  
1 1 1 8   -11 8  o 158.400 4.4181 242462.80  13501.90  233372.30  19095.82  251551.00  19093.32  155.331 6.3793 161.287 6.1411 -5.955444      8.854896  
1 1 1 8   -11 9  o 130.703 5.8760 165289.59  14794.00  165289.59  14794.00  0.0000     0.0000    130.703 5.8760 ?       ?      0.000000       5.876021  
1 1 1 8   -11 10 o 61.354  3.5726 36471.48   4214.75   36471.48   4214.75   0.0000     0.0000    61.354  3.5726 ?       ?      0.000000       3.572595  
1 1 1 8   -11 11 o 145.780 4.1329 205373.50  11623.69  202596.50  16439.23  208150.00  16437.53  144.729 5.8939 146.706 5.8133 -1.976685      8.278431  
1 1 1 8   -11 12 o 202.734 5.4202 397156.09  21202.37  392051.09  29980.95  402263.50  29988.41  201.350 7.7245 203.963 7.6267 -2.613098      10.85516  
1 1 1 8   -11 13 o 107.847 3.3376 112417.50  6943.11   110714.40  9810.86   114126.30  9827.25   106.973 4.7610 108.614 4.6962 -1.641869      6.687345  
1 1 1 8   -11 14 o 393.853 14.168 1499786.00 107587.50 1499786.00 107587.50 0.0000     0.0000    393.853 14.168 ?       ?      0.000000       14.16792  
1 1 1 8   -11 15 o 163.523 4.7889 258423.09  15106.93  268892.09  20094.55  244814.70  22910.13  166.757 6.2508 159.052 7.4796 7.705063       9.747623  
1 1 1 8   -11 16 o 40.837  2.2996 16154.43   1806.29   16531.55   2548.67   15773.85   2560.33   41.251  3.2249 40.281  3.3208 0.9701271      4.628971  
1 1 1 8   -11 17 o 234.725 6.6305 532431.69  30026.30  500258.31  46721.26  555070.31  39191.46  227.363 10.670 239.608 8.4829 -12.24554      13.63144  
1 1 1 8   -11 18 o 77.916  2.7874 58695.58   4187.54   56764.49   5898.27   60658.15   5946.16   76.568  4.0028 79.162  3.9015 -2.594460      5.589602  
1 1 1 8   -11 19 o 178.226 5.2226 306981.91  17956.23  294974.31  23731.60  323062.31  27462.97  174.638 7.0510 182.746 7.7996 -8.108200      10.51428  
1 1 1 8   -11 20 o 126.545 3.7295 154763.50  9104.32   157929.20  12842.28  151564.80  12908.88  127.782 5.2150 125.171 5.3525 2.611389       7.473024  
1 1 1 8   -11 21 o 139.608 4.0004 188354.50  10774.49  175008.91  15198.73  201837.00  15276.43  134.499 5.8655 144.473 5.4852 -9.974762      8.030679  
1 1 1 8   -11 22 o 136.820 4.1245 180922.59  10885.59  180880.91  14698.73  180973.20  16199.55  136.753 5.5773 136.763 6.1492 -0.1040649E-01 8.301747  
1 1 1 8   -11 23 o 38.018  1.9800 13994.59   1448.72   13970.76   1802.85   14038.03   2434.00   37.957  2.4729 37.981  3.3527 -0.2424622E-01 4.166083  
1 1 1 8   -11 24 o 52.359  3.3895 26583.08   3408.90   26583.08   3408.90   0.0000     0.0000    52.359  3.3895 ?       ?      0.000000       3.389452  
1 1 1 8   -11 25 o 72.216  2.5290 50419.21   3521.54   51601.04   5286.88   49476.69   4721.37   73.005  3.7626 71.499  3.4293 1.505875       5.090872  
1 1 1 8   -11 26 o 35.016  1.7375 11868.87   1171.31   11603.55   1391.39   12514.30   2170.13   34.602  2.0919 35.861  3.1660 -1.258419      3.794745  
1 1 1 8   -11 27 o 24.224  1.7345 5695.29    806.076   6208.62    1460.51   5470.42    966.633   25.171  3.0678 23.706  2.1342 1.464907       3.737188  
1 1 1 8   -11 28 o 53.846  2.4360 28053.55   2526.53   26998.82   3537.53   29151.73   3609.66   52.762  3.4914 54.839  3.4255 -2.076324      4.891191  
1 1 1 8   -10 0  o 196.960 7.5248 375137.59  28569.71  375137.59  28569.71  0.0000     0.0000    196.960 7.5248 ?       ?      0.000000       7.524834  
1 1 1 8   -10 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -10 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -10 3  o 70.707  2.6984 48345.09   3677.91   43031.32   5216.72   53596.66   5186.10   66.632  4.0735 74.414  3.6196 -7.782280      5.449288  
1 1 1 8   -10 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -10 5  o 43.767  3.3000 18601.80   2768.76   0.0000     0.0000    18601.80   2768.76   ?       ?      43.767  3.3000 0.000000       3.300044  
1 1 1 8   -10 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -10 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -10 8  o 125.312 3.7016 151762.41  8948.13   151657.91  12652.80  151866.91  12656.35  125.214 5.2441 125.300 5.2419 -0.8648682E-01 7.414674  
1 1 1 8   -10 9  o 231.135 6.0877 516215.31  27150.08  500952.91  38393.69  531481.31  38398.32  227.603 8.7511 234.455 8.4946 -6.851959      12.19588  
1 1 1 8   -10 10 o 43.336  3.2608 18236.81   2708.94   18236.81   2708.94   0.0000     0.0000    43.336  3.2608 ?       ?      0.000000       3.260760  
1 1 1 8   -10 11 o 217.350 5.7613 456481.59  24161.50  451033.41  34166.17  461931.91  34172.87  215.969 8.2067 218.570 8.1099 -2.601044      11.53775  
1 1 1 8   -10 12 o 122.717 3.6388 145544.09  8614.11   148519.00  12177.26  142564.50  12187.13  123.915 5.0995 121.396 5.2105 2.518440       7.290659  
1 1 1 8   -10 13 o 217.746 5.7715 458146.50  24248.40  467309.69  34278.50  448968.31  34306.34  219.841 8.0877 215.471 8.2596 4.369919       11.55993  
1 1 1 8   -10 14 o 137.483 3.9558 182664.70  10491.97  183781.80  14816.06  181541.09  14859.83  137.847 5.5770 137.000 5.6284 0.8463898      7.923563  
1 1 1 8   -10 15 o 102.918 3.2483 102380.50  6448.18   109048.20  9093.19   95636.22   9145.25   106.177 4.4445 99.405  4.7778 6.771217       6.525387  
1 1 1 8   -10 16 o 134.042 4.0476 173652.20  10465.79  167506.50  15487.61  178817.09  14198.05  131.567 6.1122 135.975 5.4176 -4.408142      8.167576  
1 1 1 8   -10 17 o 115.901 3.5065 129828.10  7839.51   130275.00  11052.79  129375.60  11121.00  116.048 4.9431 115.644 4.9913 0.4041214      7.024795  
1 1 1 8   -10 18 o 126.422 5.2613 154594.41  12817.12  154594.41  12817.12  0.0000     0.0000    126.422 5.2613 ?       ?      0.000000       5.261260  
1 1 1 8   -10 19 o 88.806  4.2054 76323.49   7191.88   76323.49   7191.88   0.0000     0.0000    88.806  4.2054 ?       ?      0.000000       4.205383  
1 1 1 8   -10 20 o 116.746 3.5268 131728.00  7942.39   136189.20  11195.31  127207.40  11269.54  118.659 4.8960 114.664 5.1020 3.995445       7.071113  
1 1 1 8   -10 21 o 58.569  2.4939 33183.96   2814.34   36461.28   3955.68   29824.55   4004.92   61.358  3.3510 55.448  3.7623 5.909264       5.038269  
1 1 1 8   -10 22 o 66.159  2.6032 42329.55   3319.46   46093.31   4668.54   38481.11   4720.76   69.001  3.5150 63.008  3.8987 5.993382       5.249315  
1 1 1 8   -10 23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -10 24 o 82.373  2.7729 65593.38   4404.85   66579.53   6021.84   64458.49   6460.01   82.951  3.7689 81.600  4.1126 1.351364       5.578347  
1 1 1 8   -10 25 o 55.601  2.4449 29908.94   2618.88   29708.55   3677.71   30115.08   3730.16   55.360  3.4572 55.737  3.4828 -0.3773537     4.907353  
1 1 1 8   -10 26 o 63.598  2.5601 39119.12   3137.93   38555.70   4407.71   39698.15   4468.33   63.085  3.6333 64.016  3.6292 -0.9310989     5.135342  
1 1 1 8   -10 27 o 38.510  2.2724 14370.09   1682.51   14585.95   2354.17   14144.71   2405.52   38.736  3.1748 38.131  3.2991 0.6049385      4.578570  
1 1 1 8   -9  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -9  1  o 264.069 9.7452 674254.88  49612.58  674254.88  49612.58  0.0000     0.0000    264.069 9.7452 ?       ?      0.000000       9.745207  
1 1 1 8   -9  2  o 218.516 5.8053 461394.31  24476.48  435365.00  34610.21  487438.00  34619.73  212.169 8.4638 224.535 7.9966 -12.36646      11.64392  
1 1 1 8   -9  3  o 107.499 3.3608 111695.00  6968.47   110714.20  9870.06   112669.90  9839.83   106.971 4.7899 107.916 4.7329 -0.9450302     6.733764  
1 1 1 8   -9  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -9  5  o 185.248 5.0364 331610.59  18001.23  344749.81  25460.06  318476.50  25455.09  188.823 6.9940 181.464 7.2784 7.359085       10.09414  
1 1 1 8   -9  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -9  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -9  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -9  9  o 292.674 7.5541 827668.81  42661.35  832825.81  60324.32  822509.12  60340.21  293.488 10.661 291.660 10.731 1.828461       15.12646  
1 1 1 8   -9  10 o 134.536 6.0430 175125.30  15660.68  175125.30  15660.68  0.0000     0.0000    134.536 6.0430 ?       ?      0.000000       6.043017  
1 1 1 8   -9  11 o 131.610 3.9546 167406.41  10039.99  147873.09  14834.18  183917.59  13638.43  123.593 6.2351 137.915 5.1296 -14.32238      8.073998  
1 1 1 8   -9  12 o 264.307 9.7334 675467.19  49597.34  0.0000     0.0000    675467.19  49597.34  ?       ?      264.307 9.7334 0.000000       9.733367  
1 1 1 8   -9  13 f 62.848  2.5338 38201.71   3068.97   40575.69   4330.80   35807.08   4349.61   64.730  3.4772 60.781  3.7234 3.948788       5.094553  
1 1 1 8   -9  14 o 48.588  3.3307 22902.84   3106.38   22902.84   3106.38   0.0000     0.0000    48.588  3.3307 ?       ?      0.000000       3.330677  
1 1 1 8   -9  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -9  16 o 236.983 8.8084 543041.38  40242.71  543041.38  40242.71  0.0000     0.0000    236.983 8.8084 ?       ?      0.000000       8.808402  
1 1 1 8   -9  17 o 58.286  3.5074 32922.45   3929.73   32922.45   3929.73   0.0000     0.0000    58.286  3.5074 ?       ?      0.000000       3.507404  
1 1 1 8   -9  18 o 36.876  1.8384 13163.17   1305.07   15757.41   2330.76   11978.34   1575.15   40.284  3.0179 35.143  2.3341 5.140190       3.815215  
1 1 1 8   -9  19 o 45.730  2.3335 20245.85   2053.98   20273.43   2885.75   20217.52   2924.17   45.703  3.2916 45.636  3.3411 0.6698990E-01  4.690167  
1 1 1 8   -9  20 o 21.229  2.2952 4402.43    926.030   3949.35    1309.42   4855.77    1309.79   19.927  3.5318 22.205  3.1421 -2.277445      4.727156  
1 1 1 8   -9  21 o 53.371  2.4160 27561.32   2483.76   26976.77   3491.20   28160.41   3534.34   52.744  3.4464 53.895  3.4132 -1.151627      4.850516  
1 1 1 8   -9  22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -9  23 o 31.724  1.6008 9742.61    977.560   8002.39    1816.69   10451.86   1159.78   28.592  3.3538 32.849  1.8355 -4.256878      3.823201  
1 1 1 8   -9  24 o 50.638  2.0433 24800.41   1994.14   23716.59   2486.01   26756.22   3339.54   49.491  2.6103 52.536  3.3084 -3.044888      4.214139  
1 1 1 8   -9  25 o 58.079  2.4759 32630.92   2770.63   29494.29   3890.15   35859.89   3947.00   55.145  3.6738 60.847  3.3721 -5.701775      4.986754  
1 1 1 8   -9  26 o 51.436  2.3976 25601.80   2375.09   26408.72   3331.21   24767.50   3387.26   52.191  3.3223 50.525  3.4930 1.666058       4.820624  
1 1 1 8   -9  27 o 51.876  2.4082 26041.84   2406.08   25879.26   3372.50   26210.38   3433.74   51.658  3.3994 51.986  3.4395 -0.3282013     4.835949  
1 1 1 8   -8  0  o 158.240 4.4405 241976.59  13556.41  245024.00  19161.01  238922.50  19182.31  159.173 6.2454 157.173 6.3326 2.000885       8.894250  
1 1 1 8   -8  1  o 221.767 8.3345 475562.31  35631.43  0.0000     0.0000    475562.31  35631.43  ?       ?      221.767 8.3345 0.000000       8.334501  
1 1 1 8   -8  2  o 162.860 6.4160 256508.91  20139.92  256508.91  20139.92  0.0000     0.0000    162.860 6.4160 ?       ?      0.000000       6.415994  
1 1 1 8   -8  3  o 142.900 5.7994 197504.91  15971.40  0.0000     0.0000    197504.91  15971.40  ?       ?      142.900 5.7994 0.000000       5.799422  
1 1 1 8   -8  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -8  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -8  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -8  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -8  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -8  9  o 145.737 4.1360 205253.00  11629.00  193490.30  16436.24  217043.30  16455.55  141.428 6.0317 149.816 5.6979 -8.388535      8.297408  
1 1 1 8   -8  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -8  11 f 86.211  4.1491 71933.95   6887.73   0.0000     0.0000    71933.95   6887.73   ?       ?      86.211  4.1491 0.000000       4.149144  
1 1 1 8   -8  12 f 98.166  4.4636 93243.45   8439.90   93243.45   8439.90   0.0000     0.0000    98.166  4.4636 ?       ?      0.000000       4.463593  
1 1 1 8   -8  13 o 118.686 3.5553 136139.91  8139.71   135176.50  11497.98  137107.59  11524.65  118.210 5.0482 119.054 5.0238 -0.8439407     7.121996  
1 1 1 8   -8  14 o 162.784 4.5040 256067.70  14145.77  234390.59  19977.80  277863.81  20032.57  155.658 6.6612 169.525 6.1290 -13.86597      9.051843  
1 1 1 8   -8  15 o 175.718 6.8161 298597.50  23086.55  0.0000     0.0000    298597.50  23086.55  ?       ?      175.718 6.8161 0.000000       6.816116  
1 1 1 8   -8  16 o 167.474 4.6136 271034.59  14907.30  260109.59  21036.27  282055.41  21128.23  163.991 6.6561 170.789 6.4172 -6.798111      9.245782  
1 1 1 8   -8  17 o 27.139  1.7634 7142.00    919.231   9217.26    1703.84   6289.96    1091.75   30.759  2.9026 25.423  2.2467 5.335791       3.670537  
1 1 1 8   -8  18 o 153.209 6.0773 227011.80  17945.61  227011.80  17945.61  0.0000     0.0000    153.209 6.0773 ?       ?      0.000000       6.077261  
1 1 1 8   -8  19 o 34.046  1.7317 11221.33   1134.84   11614.40   2059.81   11050.02   1359.84   34.541  3.1216 33.763  2.0958 0.7773514      3.759895  
1 1 1 8   -8  20 o 31.702  2.2089 9751.68    1343.89   7749.01    1889.14   11803.43   1912.15   28.104  3.5605 34.845  2.8669 -6.740747      4.571199  
1 1 1 8   -8  21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -8  22 o 70.600  2.6584 48197.63   3618.07   44495.20   5079.09   52011.86   5155.20   67.770  3.8972 73.301  3.6532 -5.531105      5.341722  
1 1 1 8   -8  23 o 63.772  2.5543 39332.34   3139.44   37272.16   4405.86   41457.31   4474.60   62.019  3.6953 65.428  3.5547 -3.408833      5.127473  
1 1 1 8   -8  24 o 22.882  2.2318 5103.95    973.713   5881.02    1371.49   4314.19    1382.65   24.501  2.9583 20.845  3.5624 3.655613       4.630632  
1 1 1 8   -8  25 o 33.523  1.6386 10877.25   1057.61   8592.95    1939.97   11843.28   1261.58   29.631  3.4549 34.971  1.8748 -5.340828      3.930855  
1 1 1 8   -8  26 o 33.956  3.1635 11230.06   2050.60   11230.06   2050.60   0.0000     0.0000    33.956  3.1635 ?       ?      0.000000       3.163463  
1 1 1 8   -8  27 o 36.192  2.2615 12697.81   1572.78   13145.38   2200.12   12230.06   2249.17   36.764  3.1285 35.433  3.3257 1.330605       4.565987  
1 1 1 8   -7  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -7  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -7  2  o 87.369  2.9715 73793.65   5006.41   69809.53   7071.64   77796.95   7088.65   84.917  4.3264 89.666  4.1045 -4.748825      5.963634  
1 1 1 8   -7  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -7  4  o 163.639 4.5541 258766.09  14378.00  244549.70  20351.75  272931.81  20315.42  159.003 6.6424 168.006 6.2724 -9.003098      9.135894  
1 1 1 8   -7  5  o 159.331 4.4524 245323.70  13686.73  255951.50  19374.35  234736.09  19337.63  162.692 6.1776 155.783 6.4416 6.909317       8.925072  
1 1 1 8   -7  6  o 316.384 11.519 967840.62  70266.49  0.0000     0.0000    967840.62  70266.49  ?       ?      316.384 11.519 0.000000       11.51940  
1 1 1 8   -7  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -7  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -7  9  o 76.271  2.7540 56245.70   4049.90   50857.41   5718.46   61667.92   5736.43   72.457  4.1034 79.828  3.7313 -7.370850      5.546231  
1 1 1 8   -7  10 o 164.604 4.5544 261825.80  14463.71  268071.59  20445.19  255568.30  20464.37  166.498 6.3702 162.556 6.5321 3.941467       9.124022  
1 1 1 8   -7  11 o 95.787  4.3937 88781.30   8106.01   88781.30   8106.01   0.0000     0.0000    95.787  4.3937 ?       ?      0.000000       4.393708  
1 1 1 8   -7  12 o 87.459  2.9458 73943.11   4968.37   75961.32   7019.46   71916.98   7033.24   88.599  4.1137 86.197  4.2381 2.402107       5.906243  
1 1 1 8   -7  13 o 40.126  2.2542 15596.54   1739.85   15172.75   2454.47   16024.52   2466.60   39.507  3.2456 40.614  3.1699 -1.107044      4.536795  
1 1 1 8   -7  14 o 62.358  2.5293 37610.09   3039.70   37656.37   4282.23   37563.07   4315.53   62.346  3.5715 62.266  3.6042 0.7941818E-01  5.074063  
1 1 1 8   -7  15 o 137.165 3.9482 181820.50  10447.55  176771.09  14738.31  186920.70  14812.09  135.184 5.6579 139.023 5.5280 -3.838577      7.910139  
1 1 1 8   -7  16 o 80.925  2.8389 63313.70   4429.84   65728.86   6227.70   60840.21   6302.45   82.411  3.9243 79.270  4.1312 3.141640       5.697959  
1 1 1 8   -7  17 o 105.903 4.6615 108506.70  9510.36   108506.70  9510.36   0.0000     0.0000    105.903 4.6615 ?       ?      0.000000       4.661489  
1 1 1 8   -7  18 o 103.284 4.5880 103210.30  9128.54   103210.30  9128.54   0.0000     0.0000    103.284 4.5880 ?       ?      0.000000       4.587997  
1 1 1 8   -7  19 o 77.332  3.9079 57892.42   5817.31   57892.42   5817.31   0.0000     0.0000    77.332  3.9079 ?       ?      0.000000       3.907919  
1 1 1 8   -7  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -7  21 o 78.910  3.9460 60276.63   5994.28   60276.63   5994.28   0.0000     0.0000    78.910  3.9460 ?       ?      0.000000       3.945982  
1 1 1 8   -7  22 o 19.822  1.6517 3820.19    626.537   4434.19    1196.07   3588.00    735.526   21.219  3.0026 19.171  2.0169 2.048437       3.617059  
1 1 1 8   -7  23 o 35.946  1.6890 12504.19   1169.23   12632.75   1382.47   12181.18   2191.34   36.115  1.9898 35.369  3.2443 0.7460632      3.805873  
1 1 1 8   -7  24 o 35.481  2.2258 12203.98   1517.47   10410.66   2124.16   14073.09   2168.58   32.657  3.4187 38.060  2.9739 -5.403667      4.531217  
1 1 1 8   -7  25 o 49.572  2.3756 23783.49   2267.62   26124.94   3185.71   21378.72   3228.50   51.917  3.1928 46.916  3.5906 5.000614       4.804808  
1 1 1 8   -7  26 o 55.137  2.4483 29413.08   2600.50   30183.21   3650.31   28619.43   3705.63   55.805  3.4032 54.326  3.5515 1.479866       4.918890  
1 1 1 8   -7  27 o 36.585  2.2656 12974.04   1592.86   13263.60   2229.03   12671.87   2277.04   36.928  3.1558 36.075  3.3051 0.8526421      4.569776  
1 1 1 8   -6  0  o 153.730 6.1415 228566.20  18196.43  228566.20  18196.43  0.0000     0.0000    153.730 6.1415 ?       ?      0.000000       6.141459  
1 1 1 8   -6  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -6  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -6  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -6  4  o 109.288 4.8109 115554.30  10128.89  115554.30  10128.89  0.0000     0.0000    109.288 4.8109 ?       ?      0.000000       4.810885  
1 1 1 8   -6  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -6  6  o 175.037 6.8099 296290.31  22975.73  296290.31  22975.73  0.0000     0.0000    175.037 6.8099 ?       ?      0.000000       6.809867  
1 1 1 8   -6  7  o 38.821  2.2710 14602.33   1695.15   10388.44   2399.08   18803.71   2395.52   32.569  3.8912 44.038  2.8317 -11.46921      4.812515  
1 1 1 8   -6  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -6  9  o 90.631  4.1401 79480.57   7227.13   79480.57   7227.13   0.0000     0.0000    90.631  4.1401 ?       ?      0.000000       4.140060  
1 1 1 8   -6  10 o 166.638 4.5988 268336.31  14785.36  258468.09  20895.04  278232.31  20924.31  163.473 6.6324 169.627 6.3989 -6.153870      9.215992  
1 1 1 8   -6  11 o 267.109 6.9407 689398.38  35772.71  688296.62  50577.85  690501.31  50602.65  266.805 9.8329 267.233 9.8219 -0.4279175     13.89801  
1 1 1 8   -6  12 o 117.749 5.0105 134122.50  11367.79  134122.50  11367.79  0.0000     0.0000    117.749 5.0105 ?       ?      0.000000       5.010511  
1 1 1 8   -6  13 f 126.977 3.7296 155819.41  9135.86   150953.80  12909.08  160701.59  12931.06  124.917 5.3636 128.901 5.2053 -3.983833      7.474150  
1 1 1 8   -6  14 o 27.333  1.6012 7238.77    841.521   7326.88    991.021   7011.03    1593.31   27.482  1.8786 26.762  3.1427 0.7199478      3.661335  
1 1 1 8   -6  15 o 124.079 3.6752 148792.41  8796.91   150972.30  12406.59  146588.41  12475.10  124.934 5.1532 123.099 5.2597 1.834923       7.363430  
1 1 1 8   -6  16 o 120.043 3.5932 139271.30  8320.67   141073.70  11725.22  137442.80  11809.64  120.766 5.0385 119.195 5.1425 1.571442       7.199410  
1 1 1 8   -6  17 o 38.033  3.1819 14065.30   2315.71   14065.30   2315.71   0.0000     0.0000    38.033  3.1819 ?       ?      0.000000       3.181927  
1 1 1 8   -6  18 o 103.183 4.5875 103008.40  9118.48   103008.40  9118.48   0.0000     0.0000    103.183 4.5875 ?       ?      0.000000       4.587462  
1 1 1 8   -6  19 o 118.430 5.0613 135679.59  11549.14  0.0000     0.0000    135679.59  11549.14  ?       ?      118.430 5.0613 0.000000       5.061295  
1 1 1 8   -6  20 o 42.007  2.2823 17089.12   1844.51   18190.99   2583.86   15944.15   2633.91   43.292  3.1113 40.493  3.3995 2.799610       4.608335  
1 1 1 8   -6  21 o 83.317  2.8774 67110.20   4622.91   63354.95   6500.07   70953.87   6576.15   80.893  4.1749 85.628  3.9877 -4.735046      5.773332  
1 1 1 8   -6  22 o 117.589 3.5420 133637.59  8034.25   132859.50  11320.96  134427.09  11403.77  117.192 5.0137 117.883 5.0207 -0.6903000     7.095401  
1 1 1 8   -6  23 o 24.678  2.1966 5927.09    1035.93   7052.21    1448.13   4747.88    1482.54   26.876  2.8326 21.883  3.6357 4.993450       4.608882  
1 1 1 8   -6  24 o 64.704  2.5745 40489.53   3210.56   42437.68   4515.97   38498.61   4565.28   66.199  3.5453 63.030  3.7677 3.169273       5.173469  
1 1 1 8   -6  25 o 26.477  2.2247 6817.22    1127.08   6476.60    1580.23   7169.92    1607.98   25.693  3.2579 27.069  3.1338 -1.375669      4.520478  
1 1 1 8   -6  26 o 109.730 3.3915 116377.10  7178.36   116403.40  10115.36  116350.50  10188.51  109.691 4.7866 109.664 4.8226 0.2656555E-01  6.794775  
1 1 1 8   -5  0  o 214.618 8.0977 445397.91  33502.34  0.0000     0.0000    445397.91  33502.34  ?       ?      214.618 8.0977 0.000000       8.097664  
1 1 1 8   -5  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -5  2  o 154.399 6.1603 230558.80  18331.66  230558.80  18331.66  0.0000     0.0000    154.399 6.1603 ?       ?      0.000000       6.160262  
1 1 1 8   -5  3  o 67.377  2.6306 43901.82   3416.27   44646.30   4826.85   43154.56   4835.85   67.897  3.6951 66.746  3.7669 1.151375       5.276670  
1 1 1 8   -5  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -5  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -5  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -5  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -5  8  o 177.456 6.8782 304530.69  23527.25  0.0000     0.0000    304530.69  23527.25  ?       ?      177.456 6.8782 0.000000       6.878201  
1 1 1 8   -5  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -5  10 o 88.452  4.2108 75717.33   7172.11   75717.33   7172.11   0.0000     0.0000    88.452  4.2108 ?       ?      0.000000       4.210754  
1 1 1 8   -5  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -5  12 f 116.466 3.5854 131101.91  8054.73   115068.40  11695.43  145568.80  11109.38  109.021 5.5734 122.692 4.6973 -13.67068      7.288831  
1 1 1 8   -5  13 o 75.019  2.7297 54415.14   3948.07   54450.46   5576.43   54379.64   5590.44   74.994  3.8634 74.944  3.8758 0.4954529E-01  5.472397  
1 1 1 8   -5  14 o 109.011 3.4115 114859.00  7173.08   127427.90  9969.83   101370.40  10328.20  114.788 4.5061 102.326 5.2440 12.46236       6.914077  
1 1 1 8   -5  15 o 29.332  1.6246 8333.11    916.660   8408.94    1072.42   8127.45    1766.12   29.449  1.8957 28.832  3.2272 0.6171894      3.742787  
1 1 1 8   -5  16 o 107.119 3.3723 110907.90  6967.56   123638.60  9701.84   97348.28   10012.76  113.068 4.4518 100.273 5.1882 12.79534       6.836381  
1 1 1 8   -5  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -5  18 o 100.496 3.2025 97619.29   6207.51   99396.78   8742.01   95811.60   8815.93   101.359 4.4770 99.505  4.6001 1.854012       6.419121  
1 1 1 8   -5  19 o 151.346 4.2696 221354.70  12466.92  234012.41  17590.13  208579.00  17671.92  155.565 5.8655 146.839 6.2460 8.725189       8.568391  
1 1 1 8   -5  20 o 50.189  3.3434 24431.35   3222.19   24431.35   3222.19   0.0000     0.0000    50.189  3.3434 ?       ?      0.000000       3.343430  
1 1 1 8   -5  21 o 55.346  2.4417 29636.24   2603.37   31852.51   3656.57   27357.94   3707.39   57.339  3.3163 53.104  3.6370 4.234745       4.921949  
1 1 1 8   -5  22 o 35.452  2.2301 12184.10   1519.10   12684.41   2129.01   11665.22   2168.19   36.113  3.0822 34.602  3.2840 1.510780       4.503792  
1 1 1 8   -5  23 o 107.008 3.3306 110676.90  6874.47   111387.50  9695.03   109958.40  9749.15   107.301 4.6899 106.607 4.7473 0.6943970      6.673222  
1 1 1 8   -5  24 o 38.173  2.2518 14119.66   1652.63   15293.13   2324.04   12919.30   2350.53   39.679  3.0564 36.421  3.3804 3.257832       4.557236  
1 1 1 8   -5  25 o 78.566  2.8055 59678.93   4249.82   59595.43   5990.04   59763.56   6030.47   78.461  3.9660 78.571  3.9873 -0.1098022     5.623920  
1 1 1 8   -5  26 o 20.576  2.2748 4138.03    888.864   4106.37    1238.91   4171.62    1276.00   20.368  3.2595 20.522  3.3339 -0.1542835     4.662543  
1 1 1 8   -4  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -4  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -4  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -4  3  o 148.841 5.9847 214263.30  17167.50  0.0000     0.0000    214263.30  17167.50  ?       ?      148.841 5.9847 0.000000       5.984674  
1 1 1 8   -4  4  o 61.146  2.5355 36164.79   2987.56   40802.36   4222.94   31517.94   4227.16   64.916  3.3801 57.001  3.8629 7.915241       5.132899  
1 1 1 8   -4  5  o 223.566 8.3878 483305.50  36150.23  0.0000     0.0000    483305.50  36150.23  ?       ?      223.566 8.3878 0.000000       8.387772  
1 1 1 8   -4  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -4  7  o 62.423  2.5628 37689.42   3082.91   41367.80   4370.70   34047.18   4349.17   65.361  3.4751 59.257  3.8208 6.103935       5.164788  
1 1 1 8   -4  8  o 158.846 4.4409 243833.59  13609.64  257237.00  19258.53  230462.30  19235.38  163.103 6.1250 154.355 6.4672 8.748123       8.907291  
1 1 1 8   -4  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -4  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -4  11 o 24.353  2.1793 5772.62    1014.12   5425.37    1440.87   6113.51    1427.59   23.479  3.2661 24.980  3.0205 -1.501589      4.448659  
1 1 1 8   -4  12 o 225.250 5.9504 490266.50  25861.96  472616.31  36572.82  507919.69  36575.85  221.069 8.5828 229.200 8.2768 -8.131226      11.92349  
1 1 1 8   -4  13 o 105.021 3.2843 106604.70  6652.85   107114.20  9402.16   106093.90  9414.96   105.221 4.6384 104.716 4.6673 0.5045853      6.580138  
1 1 1 8   -4  14 o 224.741 5.9422 488055.69  25767.68  511183.41  36423.99  464884.69  36458.02  229.938 8.2157 219.249 8.6273 10.68979       11.91337  
1 1 1 8   -4  15 o 135.806 3.9256 178238.30  10284.82  175281.41  14516.01  181218.91  14574.03  134.615 5.5959 136.883 5.5245 -2.267761      7.863512  
1 1 1 8   -4  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -4  17 o 43.825  2.3085 18597.14   1946.90   20834.27   2732.74   16291.27   2774.40   46.349  3.0703 40.922  3.5456 5.427113       4.690212  
1 1 1 8   -4  18 o 86.436  2.9440 72226.34   4907.11   79626.38   6912.73   64709.68   6967.00   90.723  3.9550 81.743  4.4299 8.980270       5.938533  
1 1 1 8   -4  19 o 86.652  2.9483 72587.11   4926.67   79270.61   6939.52   65795.27   6995.54   90.518  3.9795 82.428  4.4106 8.090065       5.940516  
1 1 1 8   -4  20 o 69.207  2.6457 46316.68   3529.55   43967.29   4964.23   48718.50   5019.31   67.370  3.8314 70.936  3.6765 -3.566078      5.309983  
1 1 1 8   -4  21 o 136.149 3.9348 179139.50  10335.10  176992.70  14583.95  181305.20  14648.35  135.272 5.5947 136.914 5.5515 -1.642563      7.881629  
1 1 1 8   -4  22 o 16.417  2.3017 2653.33    709.722   2941.68    991.148   2349.90    1016.74   17.191  3.0994 15.295  3.5158 1.896318       4.686931  
1 1 1 8   -4  23 o 47.956  3.3243 22313.52   3059.71   22313.52   3059.71   0.0000     0.0000    47.956  3.3243 ?       ?      0.000000       3.324325  
1 1 1 8   -4  24 o 98.055  4.4684 93033.86   8439.43   93033.86   8439.43   0.0000     0.0000    98.055  4.4684 ?       ?      0.000000       4.468441  
1 1 1 8   -4  25 o 94.313  3.0945 85983.43   5628.71   90796.76   7939.42   81119.36   7981.14   96.876  4.2540 91.544  4.5285 5.331802       6.213227  
1 1 1 8   -4  26 o 88.703  2.9951 76062.42   5123.30   76973.59   7218.58   75137.55   7272.60   89.184  4.2030 88.108  4.2870 1.076500       6.003587  
1 1 1 8   -3  0  o 153.736 6.1333 228581.91  18173.14  0.0000     0.0000    228581.91  18173.14  ?       ?      153.736 6.1333 0.000000       6.133340  
1 1 1 8   -3  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -3  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -3  3  o 139.554 4.0288 188211.50  10846.50  192034.80  15343.46  184392.50  15335.09  140.910 5.6498 138.068 5.7639 2.841629       8.071140  
1 1 1 8   -3  4  o 140.921 5.7411 192074.30  15591.52  192074.30  15591.52  0.0000     0.0000    140.921 5.7411 ?       ?      0.000000       5.741089  
1 1 1 8   -3  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -3  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -3  7  o 70.692  2.6938 48324.89   3670.90   45022.45   5204.73   51593.83   5178.26   68.168  3.9708 73.004  3.6848 -4.836197      5.417072  
1 1 1 8   -3  8  f 137.944 3.9855 183893.20  10606.30  203858.20  15022.57  164050.09  14976.68  145.200 5.3665 130.206 5.9719 14.99408       8.028901  
1 1 1 8   -3  9  o 83.319  4.0986 67195.59   6574.63   0.0000     0.0000    67195.59   6574.63   ?       ?      83.319  4.0986 0.000000       4.098553  
1 1 1 8   -3  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -3  11 o 177.209 4.8467 303455.81  16571.19  295756.41  23449.18  311136.91  23421.26  174.873 6.9573 179.377 6.7732 -4.503479      9.709825  
1 1 1 8   -3  12 o 108.809 3.3668 114430.20  7066.20   110151.40  10002.60  118692.70  9983.65   106.695 4.8673 110.771 4.6775 -4.075890      6.750494  
1 1 1 8   -3  13 o 175.908 4.8120 299016.00  16331.68  300109.91  23102.48  297923.19  23090.48  176.164 6.8035 175.519 6.8251 0.6447906      9.636839  
1 1 1 8   -3  14 o 50.272  3.3703 24513.09   3253.15   24513.09   3253.15   0.0000     0.0000    50.272  3.3703 ?       ?      0.000000       3.370276  
1 1 1 8   -3  15 o 191.290 7.3244 353852.31  27008.12  0.0000     0.0000    353852.31  27008.12  ?       ?      191.290 7.3244 0.000000       7.324445  
1 1 1 8   -3  16 o 39.627  2.2747 15213.10   1733.47   15550.16   2434.55   14866.48   2468.80   40.004  3.1774 39.099  3.3004 0.9051628      4.581282  
1 1 1 8   -3  17 o 92.958  3.0658 83531.38   5496.20   90034.22   7747.71   76943.59   7798.14   96.471  4.1684 89.150  4.5444 7.321159       6.166601  
1 1 1 8   -3  18 o 69.424  2.6544 46606.98   3552.27   52004.12   5003.92   41123.79   5043.65   73.301  3.5453 65.135  4.0293 8.165855       5.367002  
1 1 1 8   -3  19 o 113.166 3.4550 123777.10  7542.06   117131.80  10638.67  130491.40  10693.72  110.024 5.0202 116.151 4.7775 -6.127647      6.930133  
1 1 1 8   -3  20 o 110.192 3.3968 117357.20  7219.94   114809.40  10186.22  119929.50  10235.03  108.933 4.8542 111.343 4.7709 -2.410828      6.806242  
1 1 1 8   -3  21 o 47.725  2.3498 22046.73   2159.09   23128.35   3040.40   20946.39   3066.60   48.833  3.2423 46.448  3.4432 2.385700       4.729483  
1 1 1 8   -3  22 o 84.272  2.9049 68656.92   4720.56   74082.61   6669.44   63210.23   6682.34   87.501  3.9570 80.794  4.2982 6.707138       5.842299  
1 1 1 8   -3  23 o 44.406  2.3161 19092.81   1979.38   17302.11   2792.21   20901.73   2806.38   42.189  3.4574 46.419  3.1492 -4.230114      4.676630  
1 1 1 8   -3  24 o 39.533  2.2711 15141.12   1726.66   14618.23   2437.72   15667.58   2446.04   38.770  3.2868 40.155  3.1802 -1.385651      4.573432  
1 1 1 8   -3  25 o 15.003  2.3536 2226.12    659.533   2468.37    932.151   1983.28    933.290   15.705  3.1825 14.054  3.4618 1.651680       4.702318  
1 1 1 8   -2  0  o 142.270 4.0877 195607.30  11219.41  194861.50  15885.64  196349.50  15847.72  141.938 5.8076 142.482 5.7714 -0.5432739     8.187563  
1 1 1 8   -2  1  o 144.988 4.1425 203149.70  11587.18  198748.09  16410.28  207526.09  16363.33  143.344 5.9409 146.486 5.7957 -3.142456      8.299613  
1 1 1 8   -2  2  o 124.536 5.2591 150025.91  12620.01  150025.91  12620.01  0.0000     0.0000    124.536 5.2591 ?       ?      0.000000       5.259110  
1 1 1 8   -2  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -2  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -2  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -2  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -2  7  o 93.442  3.0910 84403.24   5570.31   69762.92   7886.93   98974.54   7868.31   84.861  4.8325 101.162 4.0356 -16.30056      6.295921  
1 1 1 8   -2  8  o 290.448 10.645 815679.31  59609.78  815679.31  59609.78  0.0000     0.0000    290.448 10.645 ?       ?      0.000000       10.64522  
1 1 1 8   -2  9  o 91.247  3.0484 80486.16   5364.19   81762.42   7618.24   79231.20   7554.38   91.918  4.3036 90.479  4.3360 1.438705       6.109126  
1 1 1 8   -2  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -2  11 o 188.206 7.2377 342535.81  26257.34  342535.81  26257.34  0.0000     0.0000    188.206 7.2377 ?       ?      0.000000       7.237674  
1 1 1 8   -2  12 o 119.336 3.5854 137636.30  8253.56   142106.91  11705.37  133215.80  11639.51  121.210 5.0114 117.344 5.1488 3.865669       7.184956  
1 1 1 8   -2  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -2  14 o 40.557  3.2463 15984.87   2521.46   0.0000     0.0000    15984.87   2521.46   ?       ?      40.557  3.2463 0.000000       3.246332  
1 1 1 8   -2  15 o 236.810 6.2304 541877.00  28468.59  543351.19  40253.39  540401.69  40267.93  237.051 8.8082 236.404 8.8357 0.6461639      12.47612  
1 1 1 8   -2  16 o 278.330 7.2184 748534.88  38767.42  767356.31  54812.08  729695.12  54838.75  281.722 10.091 274.702 10.356 7.019226       14.45902  
1 1 1 8   -2  17 o 120.166 5.1039 139683.50  11817.46  139683.50  11817.46  0.0000     0.0000    120.166 5.1039 ?       ?      0.000000       5.103914  
1 1 1 8   -2  18 o 21.307  2.2138 4431.05    897.693   6421.07    1268.29   2433.24    1270.77   25.656  2.5954 15.602  4.1468 10.05399       4.892073  
1 1 1 8   -2  19 o 93.122  3.0715 83825.19   5516.23   81802.77   7790.71   85858.47   7811.60   91.936  4.4007 94.197  4.3055 -2.260986      6.156577  
1 1 1 8   -2  20 o 65.501  2.5966 41493.27   3278.10   36870.70   4629.70   46140.84   4642.20   61.670  3.9074 69.038  3.4932 -7.368355      5.241208  
1 1 1 8   -2  21 o 52.761  2.4171 26936.62   2456.32   31371.86   3474.37   22504.47   3473.16   56.911  3.1738 48.129  3.7667 8.781773       4.925504  
1 1 1 8   -2  22 o 88.462  2.9840 75649.98   5090.62   82574.87   7206.85   68754.29   7191.63   92.386  4.0492 84.265  4.4349 8.120834       6.005298  
1 1 1 8   -2  23 o 101.884 3.2393 100334.00  6365.52   108355.10  9013.10   92351.52   8991.34   105.839 4.4193 97.679  4.7809 8.159889       6.510585  
1 1 1 8   -2  24 o 65.292  2.6028 41229.29   3275.33   43027.37   4637.40   39439.54   4626.66   66.655  3.6161 63.798  3.7720 2.857071       5.225335  
1 1 1 8   -2  25 o 14.292  2.5701 2032.94    683.314   2233.64    961.603   1828.23    971.172   14.912  3.4130 13.533  3.6380 1.379617       4.988369  
1 1 1 8   -1  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -1  1  o 232.160 6.1283 520806.00  27452.02  522812.59  38857.86  518806.59  38788.27  232.526 8.6684 231.632 8.6865 0.8944702      12.27174  
1 1 1 8   -1  2  o 212.748 5.6774 437360.19  23305.56  424648.50  32971.84  450052.09  32946.25  209.549 8.1632 215.744 7.9209 -6.195129      11.37446  
1 1 1 8   -1  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -1  4  o 69.649  2.6810 46910.23   3599.42   49318.26   5110.17   44539.21   5070.75   71.370  3.7204 67.804  3.8887 3.565376       5.381815  
1 1 1 8   -1  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -1  6  o 128.353 3.7892 159216.80  9382.20   145651.00  13285.30  172714.00  13251.63  122.688 5.6221 133.642 5.1441 -10.95400      7.620327  
1 1 1 8   -1  7  o 270.737 9.9734 708736.69  52057.02  708736.69  52057.02  0.0000     0.0000    270.737 9.9734 ?       ?      0.000000       9.973425  
1 1 1 8   -1  8  f 248.548 6.5175 596923.31  31256.86  564089.38  44218.64  629713.38  44189.13  241.512 9.4992 255.213 8.9797 -13.70123      13.07166  
1 1 1 8   -1  9  o 19.167  2.2295 3595.48    809.886   3752.06    1160.15   3446.64    1131.10   19.458  3.1985 18.621  3.2643 0.8367596      4.570118  
1 1 1 8   -1  10 o 83.548  4.0975 67563.34   6590.99   0.0000     0.0000    67563.34   6590.99   ?       ?      83.548  4.0975 0.000000       4.097452  
1 1 1 8   -1  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -1  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   -1  13 o 86.040  2.9499 71566.19   4894.41   70212.88   6965.18   72886.27   6879.10   85.167  4.2482 86.783  4.1163 -1.616554      5.915343  
1 1 1 8   -1  14 o 256.390 6.6986 635184.00  33139.07  632018.12  46903.36  638339.81  46828.18  255.661 9.5163 256.940 9.4534 -1.279510      13.41366  
1 1 1 8   -1  15 o 92.039  3.0612 81888.06   5433.67   87054.19   7701.74   76768.28   7667.12   94.856  4.2148 89.052  4.4725 5.804337       6.145564  
1 1 1 8   -1  16 o 30.467  2.2278 9011.16    1301.77   7809.55    1845.39   10201.36   1836.61   28.228  3.4572 32.367  2.9713 -4.139158      4.558627  
1 1 1 8   -1  17 o 132.412 3.8689 169442.91  9882.87   170626.30  13991.17  168264.50  13961.86  132.818 5.4664 131.893 5.4935 0.9251099      7.749776  
1 1 1 8   -1  18 o 144.525 4.1297 201854.70  11514.44  196175.50  16298.58  207513.50  16269.23  142.411 5.9392 146.483 5.7623 -4.071609      8.275185  
1 1 1 8   -1  19 o 146.223 4.1661 206625.70  11752.60  203165.80  16637.93  210071.20  16603.50  144.930 5.9571 147.381 5.8451 -2.451004      8.345796  
1 1 1 8   -1  20 o 49.395  2.3870 23614.57   2270.25   21294.57   3222.91   25899.51   3198.46   46.823  3.5916 51.690  3.2201 -4.866650      4.823743  
1 1 1 8   -1  21 o 17.937  2.2751 3156.45    770.358   2399.50    1092.75   3904.32    1086.18   15.455  3.7086 19.898  2.9129 -4.443003      4.715799  
1 1 1 8   -1  22 o 121.087 3.6255 141704.91  8468.43   154340.00  12014.14  129228.30  11938.56  126.331 4.9339 115.561 5.3641 10.76949       7.288141  
1 1 1 8   -1  23 o 74.347  2.7473 53446.71   3937.83   62437.32   5601.12   44659.88   5537.28   80.331  3.6198 67.875  4.2456 12.45557       5.579214  
1 1 1 8   -1  24 o 60.127  2.5481 34972.35   2952.09   36707.52   4199.27   33276.92   4150.91   61.554  3.5476 58.589  3.6873 2.965565       5.116777  
1 1 1 8   0   0  f 208.054 7.8807 418574.81  31607.25  0.0000     0.0000    418574.81  31607.25  ?       ?      208.054 7.8807 0.000000       7.880749  
1 1 1 8   0   1  o 160.507 6.3462 249153.80  19632.85  0.0000     0.0000    249153.80  19632.85  ?       ?      160.507 6.3462 0.000000       6.346230  
1 1 1 8   0   2  o 175.002 4.8107 295946.69  16243.17  297675.31  23005.11  294228.19  22937.65  175.447 6.8026 174.426 6.8226 1.021149       9.634430  
1 1 1 8   0   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   0   4  o 215.935 5.7549 450560.69  23977.38  433481.91  33929.32  467598.69  33888.97  211.715 8.3146 219.913 7.9928 -8.197906      11.53333  
1 1 1 8   0   5  o 140.795 4.0640 191572.91  11038.63  176367.41  15646.93  206639.50  15575.27  135.014 6.0161 146.183 5.5270 -11.16899      8.169530  
1 1 1 8   0   6  o 79.448  2.8422 61027.29   4353.83   65326.86   6186.93   56809.26   6127.99   82.159  3.9106 76.590  4.1586 5.569191       5.708474  
1 1 1 8   0   7  o 80.115  2.8523 62054.65   4406.02   62820.20   6253.19   61299.86   6209.14   80.558  4.0323 79.573  4.0539 0.9843445      5.717766  
1 1 1 8   0   8  o 188.479 5.1139 343278.81  18597.09  351502.81  26318.57  335077.50  26281.98  190.660 7.1606 186.139 7.3256 4.520782       10.24389  
1 1 1 8   0   9  o 242.087 6.3649 566294.31  29731.36  547089.00  42077.21  585443.81  42015.84  237.852 9.1776 246.072 8.8559 -8.220093      12.75357  
1 1 1 8   0   10 o 164.713 6.4964 262379.50  20624.22  262379.50  20624.22  0.0000     0.0000    164.713 6.4964 ?       ?      0.000000       6.496402  
1 1 1 8   0   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   0   12 o 130.092 5.4439 163703.70  13646.71  163703.70  13646.71  0.0000     0.0000    130.092 5.4439 ?       ?      0.000000       5.443893  
1 1 1 8   0   13 o 202.894 5.4346 397786.19  21275.14  415673.81  30162.47  380075.00  30013.29  207.343 7.5452 198.241 7.8551 9.101578       10.89187  
1 1 1 8   0   14 o 19.570  2.2673 3747.67    841.053   4092.76    1200.93   3415.47    1178.25   20.348  3.1585 18.513  3.4216 1.834534       4.656514  
1 1 1 8   0   15 o 37.568  2.2842 13678.70   1649.44   14518.48   2353.91   12868.57   2311.98   38.645  3.1822 36.354  3.3300 2.291103       4.606036  
1 1 1 8   0   16 o 70.099  2.6874 47518.25   3631.33   53327.05   5173.39   41876.64   5098.40   74.226  3.6199 65.731  4.0358 8.495544       5.421425  
1 1 1 8   0   17 o 93.133  3.0966 83846.08   5561.80   78389.23   7908.48   89186.08   7823.35   89.985  4.5658 96.012  4.2296 -6.027496      6.223835  
1 1 1 8   0   18 o 128.085 3.7797 158552.91  9339.20   169915.20  13256.44  147356.50  13159.35  132.551 5.1886 123.409 5.5356 9.141792       7.587134  
1 1 1 8   0   19 o 67.000  2.6340 43413.37   3401.49   51228.64   4852.88   35865.63   4769.09   72.755  3.4638 60.808  4.0848 11.94721       5.355703  
1 1 1 8   0   20 o 53.123  2.4469 27308.13   2503.63   25075.42   3579.22   29447.14   3503.32   50.827  3.6711 55.124  3.3060 -4.297180      4.940364  
1 1 1 8   0   21 o 79.257  2.8371 60734.50   4335.54   63591.06   6188.68   57981.32   6075.66   81.055  3.9656 77.382  4.0800 3.672600       5.689672  
1 1 1 8   0   22 o 72.942  2.7304 51447.05   3839.35   59118.42   5490.92   44108.70   5370.42   78.161  3.6478 67.460  4.1422 10.70101       5.519423  
1 1 1 8   0   23 o 56.034  2.4961 30378.74   2694.34   34856.00   3857.08   26111.98   3765.32   59.988  3.3426 51.864  3.7854 8.124146       5.049936  
1 1 1 8   0   24 o 49.837  2.4298 24039.63   2331.53   26480.87   3339.63   21718.41   3256.50   52.262  3.3261 47.289  3.5927 4.972824       4.895967  
1 1 1 8   1   0  o 138.957 4.0162 186603.80  10766.40  186902.20  15255.22  186307.70  15196.93  139.009 5.6946 138.788 5.6819 0.2210999      8.044431  
1 1 1 8   1   1  f 64.251  2.3943 39917.40   2965.73   49255.45   4680.22   33651.94   3833.67   71.340  3.4069 58.937  3.3824 12.40249       4.800778  
1 1 1 8   1   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   1   3  o 73.952  2.7624 52881.85   3938.31   56802.40   5580.29   48991.19   5558.98   76.605  3.7837 71.113  4.0647 5.491203       5.553216  
1 1 1 8   1   4  o 185.343 5.0538 331951.91  18072.39  307737.19  25576.23  356098.50  25540.25  178.366 7.4413 191.913 6.9024 -13.54686      10.14967  
1 1 1 8   1   5  o 91.287  3.0611 80557.76   5388.92   72946.52   7651.40   88049.55   7591.13   86.796  4.5809 95.402  4.1300 -8.606194      6.167799  
1 1 1 8   1   6  o 63.000  2.5832 38388.83   3136.17   39206.24   4465.29   37593.09   4405.72   63.616  3.6499 62.287  3.6790 1.328602       5.182356  
1 1 1 8   1   7  o 123.751 3.6956 148007.91  8822.26   154833.00  12524.33  141286.00  12429.34  126.524 5.1363 120.844 5.3391 5.680099       7.408625  
1 1 1 8   1   8  o 43.576  2.3442 18388.59   1965.45   17460.88   2785.28   19308.73   2773.89   42.385  3.4320 44.600  3.2427 -2.214535      4.721637  
1 1 1 8   1   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   1   10 o 145.710 5.8738 205345.30  16494.81  0.0000     0.0000    205345.30  16494.81  ?       ?      145.710 5.8738 0.000000       5.873795  
1 1 1 8   1   11 o 111.132 4.8384 119481.10  10359.25  0.0000     0.0000    119481.10  10359.25  ?       ?      111.132 4.8384 0.000000       4.838403  
1 1 1 8   1   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   1   13 o 118.324 5.1022 135442.00  11631.68  135442.00  11631.68  0.0000     0.0000    118.324 5.1022 ?       ?      0.000000       5.102243  
1 1 1 8   1   14 o 33.336  3.1792 10828.09   2021.98   0.0000     0.0000    10828.09   2021.98   ?       ?      33.336  3.1792 0.000000       3.179236  
1 1 1 8   1   15 o 114.140 3.5005 125916.20  7707.06   130606.90  10955.35  121320.10  10844.34  116.198 4.8930 111.977 5.0275 4.220871       7.015475  
1 1 1 8   1   16 o 151.495 4.2885 221792.50  12534.37  227847.70  17793.55  215827.91  17659.75  153.493 6.0143 149.378 6.1347 4.114792       8.591046  
1 1 1 8   1   17 o 72.865  2.7447 51339.65   3855.35   50613.38   5510.69   52035.93   5395.70   72.291  3.9624 73.310  3.8244 -1.019196      5.506954  
1 1 1 8   1   18 o 114.870 3.5010 127531.20  7757.54   146332.00  11044.23  109222.10  10898.84  123.015 4.6573 106.221 5.3300 16.79446       7.078110  
1 1 1 8   1   19 o 74.378  2.7712 53492.66   3973.54   50044.07   5683.92   56789.09   5557.10   71.873  4.1121 76.596  3.7683 -4.723114      5.577616  
1 1 1 8   1   20 o 69.568  2.6737 46802.12   3585.44   54908.07   5142.50   39134.32   5001.59   75.325  3.5451 63.530  4.0985 11.79501       5.418980  
1 1 1 8   1   21 o 64.148  2.6060 39799.93   3221.66   40290.34   4621.83   39336.45   4493.14   64.488  3.7270 63.721  3.6667 0.7670326      5.228339  
1 1 1 8   1   22 o 100.872 3.2337 98352.34   6291.22   111195.50  8980.07   85972.95   8816.46   107.223 4.3457 94.233  4.8611 12.98962       6.520376  
1 1 1 8   1   23 o 41.147  2.3695 16402.71   1874.92   18289.26   2702.17   14651.20   2603.65   43.400  3.2476 38.794  3.5133 4.605747       4.784368  
1 1 1 8   2   0  o 156.882 4.3959 237840.91  13305.36  266758.09  18847.42  209111.91  18785.97  166.107 5.8847 147.010 6.6340 19.09619       8.867894  
1 1 1 8   2   1  o 119.388 3.6072 137759.20  8307.35   143240.20  11773.52  132324.80  11723.37  121.692 5.0205 116.948 5.2038 4.744812       7.230834  
1 1 1 8   2   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   2   3  o 170.794 4.7194 281887.41  15551.39  303814.69  22017.13  260056.00  21968.91  177.263 6.4422 163.962 6.9538 13.30089       9.479332  
1 1 1 8   2   4  o 118.987 3.6145 136835.91  8296.04   117683.40  11755.03  155841.41  11709.86  110.258 5.5383 126.950 4.7848 -16.69207      7.318969  
1 1 1 8   2   5  o 199.034 5.3591 382796.19  20580.28  390078.19  29152.06  375561.09  29057.99  200.850 7.5290 197.067 7.6498 3.782837       10.73336  
1 1 1 8   2   6  o 80.186  2.8620 62165.80   4424.83   61822.73   6291.21   62501.63   6224.62   79.911  4.0902 80.353  4.0241 -0.4420547     5.737857  
1 1 1 8   2   7  o 127.570 5.3776 157421.80  13218.83  157421.80  13218.83  0.0000     0.0000    127.570 5.3776 ?       ?      0.000000       5.377638  
1 1 1 8   2   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   2   9  o 91.799  3.0914 81463.62   5472.66   67872.97   7791.24   94699.16   7688.78   83.700  4.8407 98.949  4.0320 -15.24973      6.300002  
1 1 1 8   2   10 o 67.339  2.6479 43853.47   3436.76   47987.46   4913.93   39895.12   4808.41   70.403  3.6264 64.159  3.8991 6.243309       5.324849  
1 1 1 8   2   11 o 98.644  3.1969 94057.86   6082.10   91494.57   8665.67   96546.48   8538.53   97.231  4.6282 99.894  4.4371 -2.662865      6.411570  
1 1 1 8   2   12 o 154.648 6.1423 231299.00  18308.03  0.0000     0.0000    231299.00  18308.03  ?       ?      154.648 6.1423 0.000000       6.142312  
1 1 1 8   2   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   2   14 o 44.995  2.3552 19602.51   2039.45   20498.37   2919.74   18748.96   2849.96   45.955  3.3121 43.934  3.3850 2.020935       4.735878  
1 1 1 8   2   15 o 86.894  2.9803 72994.95   4993.85   73945.16   7114.14   72071.91   7011.71   87.407  4.2270 86.291  4.2204 1.116547       5.973203  
1 1 1 8   2   16 o 104.659 3.3191 105874.20  6700.08   102262.20  9536.52   109394.90  9415.33   102.797 4.8171 106.339 4.5956 -3.542023      6.657621  
1 1 1 8   2   17 o 18.435  2.2636 3330.95    788.975   4392.81    1126.30   2307.84    1105.55   21.141  2.8296 15.163  3.7869 5.977609       4.727291  
1 1 1 8   2   18 o 60.607  2.5525 35531.42   2980.85   36642.71   4277.25   34482.01   4156.47   61.496  3.6175 59.648  3.6254 1.847591       5.121532  
1 1 1 8   2   19 o 94.383  3.1008 86109.55   5644.29   97543.46   8067.71   75147.66   7899.42   100.421 4.1691 88.095  4.6597 12.32619       6.252557  
1 1 1 8   2   20 o 23.993  2.2586 5608.08    1034.24   3873.12    1481.74   7256.40    1444.27   19.668  4.0364 27.272  2.7811 -7.603731      4.901764  
1 1 1 8   2   21 o 17.625  2.4449 3057.13    809.820   2853.77    1158.12   3251.70    1132.81   16.866  3.6609 18.059  3.3720 -1.193686      4.977247  
1 1 1 8   2   22 f 57.066  2.5196 31507.04   2769.92   36684.29   3990.64   26693.82   3847.78   61.545  3.3704 52.439  3.8258 9.105801       5.098699  
1 1 1 8   2   23 o 36.677  2.3265 13041.76   1639.42   14851.90   2353.04   11334.14   2285.43   39.092  3.1433 34.079  3.5233 5.013432       4.721646  
1 1 1 8   3   0  o 225.239 5.9640 490220.50  25919.73  500238.91  36686.07  480234.81  36626.06  227.455 8.3660 222.848 8.5262 4.606613       11.94508  
1 1 1 8   3   1  o 205.617 5.5142 408535.31  21876.40  400588.69  30959.07  416460.19  30916.78  203.528 7.8915 207.533 7.7275 -4.004898      11.04488  
1 1 1 8   3   2  o 193.096 5.2126 360296.69  19420.25  390303.69  27509.95  330487.59  27419.04  200.923 7.1009 184.842 7.6979 16.08102       10.47285  
1 1 1 8   3   3  o 217.110 5.7858 455478.91  24237.33  444726.09  34303.98  466197.59  34249.60  214.448 8.2988 219.579 8.0906 -5.131134      11.58994  
1 1 1 8   3   4  o 104.777 3.3238 106112.50  6717.01   113570.60  9520.80   98721.34   9477.91   108.355 4.5600 100.995 4.8738 7.359840       6.674396  
1 1 1 8   3   5  o 190.333 5.1843 350066.31  19038.39  310487.31  26976.32  389341.81  26872.68  179.147 7.8161 200.681 6.9443 -21.53398      10.45539  
1 1 1 8   3   6  o 80.295  4.0971 62417.96   6332.27   62417.96   6332.27   0.0000     0.0000    80.295  4.0971 ?       ?      0.000000       4.097110  
1 1 1 8   3   7  o 97.199  4.4784 91421.13   8384.00   0.0000     0.0000    91421.13   8384.00   ?       ?      97.199  4.4784 0.000000       4.478446  
1 1 1 8   3   8  o 147.606 4.2108 210553.20  11990.93  212416.20  17013.01  208714.09  16903.00  148.198 5.9565 146.899 5.9707 1.299805       8.433806  
1 1 1 8   3   9  o 74.069  2.7650 53048.64   3948.24   54554.97   5644.10   51605.17   5525.10   75.064  3.9069 72.999  3.9337 2.064636       5.544170  
1 1 1 8   3   10 o 230.740 6.0911 514457.81  27118.92  527969.12  38455.41  501090.91  38249.31  233.676 8.5358 227.636 8.7168 6.040756       12.20009  
1 1 1 8   3   11 o 290.390 7.5262 814809.31  42171.75  799974.38  59756.73  829528.81  59523.66  287.630 10.777 292.910 10.540 -5.280853      15.07411  
1 1 1 8   3   12 f 190.259 5.1608 349791.50  18945.00  350881.00  26903.82  348719.91  26682.11  190.484 7.3272 189.897 7.2892 0.5869446      10.33535  
1 1 1 8   3   13 o 86.147  4.1713 71827.78   6919.03   0.0000     0.0000    71827.78   6919.03   ?       ?      86.147  4.1713 0.000000       4.171292  
1 1 1 8   3   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   3   15 o 36.838  2.2793 13153.61   1613.60   15436.85   2329.54   11047.77   2237.21   39.867  3.0488 33.644  3.4941 6.222931       4.637235  
1 1 1 8   3   16 o 90.133  3.0416 78534.76   5286.81   80041.09   7549.79   77085.38   7405.67   90.943  4.3110 89.244  4.3096 1.698730       6.095675  
1 1 1 8   3   17 o 86.360  2.9738 72101.04   4952.27   73479.55   7080.17   70780.63   6929.39   87.131  4.2202 85.513  4.2089 1.618423       5.960289  
1 1 1 8   3   18 o 60.689  2.5402 35627.35   2970.61   42843.23   4269.56   28856.53   4135.80   66.527  3.3338 54.523  3.9547 12.00342       5.172400  
1 1 1 8   3   19 o 62.886  2.5966 38251.74   3146.70   33576.29   4522.77   42638.37   4380.84   58.832  4.0046 66.362  3.4299 -7.530380      5.272670  
1 1 1 8   3   20 o 36.881  2.2877 13184.58   1621.40   17425.73   2353.02   9350.11    2237.37   42.383  2.8921 30.881  3.8339 11.50161       4.802433  
1 1 1 8   3   21 o 50.289  2.4326 24476.99   2355.52   25990.78   3396.45   23074.18   3269.59   51.769  3.4164 48.758  3.4955 3.010098       4.887720  
1 1 1 8   3   22 o 53.041  2.4638 27224.89   2516.86   32612.84   3624.63   22208.15   3497.53   58.025  3.2475 47.805  3.8202 10.21994       5.014014  
1 1 1 8   4   0  o 132.773 3.8819 170370.09  9942.99   173425.91  14090.99  167339.80  14032.22  133.905 5.4604 131.527 5.5367 2.377716       7.776365  
1 1 1 8   4   1  o 289.233 7.4828 808323.12  41761.31  840562.69  59079.77  776128.12  59039.08  294.860 10.391 283.303 10.811 11.55707       14.99511  
1 1 1 8   4   2  o 115.161 3.5189 128179.00  7816.87   129478.90  11084.60  126893.00  11025.09  115.691 4.9729 114.526 4.9968 1.164276       7.049646  
1 1 1 8   4   3  o 138.702 4.0166 185920.00  10747.57  190380.09  15226.60  181491.80  15172.25  140.301 5.6311 136.977 5.7483 3.324585       8.046902  
1 1 1 8   4   4  o 55.551  3.5507 29918.97   3789.22   29918.97   3789.22   0.0000     0.0000    55.551  3.5507 ?       ?      0.000000       3.550681  
1 1 1 8   4   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   4   6  o 242.822 6.3985 569742.62  29978.95  543253.31  42459.80  596074.81  42333.75  237.010 9.2944 248.299 8.8425 -11.28867      12.82875  
1 1 1 8   4   7  o 143.660 4.1297 199446.80  11445.45  198318.70  16249.57  200557.41  16123.78  143.191 5.8888 144.001 5.8098 -0.8105011     8.272349  
1 1 1 8   4   8  o 132.960 3.9073 170850.70  10022.15  161183.91  14236.03  180349.30  14111.70  129.073 5.7254 136.560 5.3613 -7.487198      7.843731  
1 1 1 8   4   9  o 128.676 3.8082 160019.00  9452.94   157321.80  13446.88  162654.20  13291.41  127.525 5.4728 129.678 5.3186 -2.153534      7.631436  
1 1 1 8   4   10 f 126.034 3.7532 153519.09  9125.09   150084.00  12994.81  156860.70  12816.69  124.554 5.4153 127.348 5.2225 -2.794174      7.523272  
1 1 1 8   4   11 o 152.009 4.2965 223297.00  12600.06  230254.30  17931.64  216511.59  17708.81  154.302 6.0291 149.615 6.1420 4.687454       8.606647  
1 1 1 8   4   12 o 93.652  3.1203 84784.14   5635.56   80855.72   8062.91   88536.34   7880.01   91.392  4.5829 95.659  4.2763 -4.266930      6.268155  
1 1 1 8   4   13 o 138.926 4.0295 186523.59  10799.60  187730.50  15375.20  185348.30  15172.69  139.316 5.7269 138.429 5.6876 0.8866577      8.071311  
1 1 1 8   4   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   4   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   4   16 o 80.319  2.8793 62373.26   4459.02   62649.55   6402.29   62112.99   6213.95   80.443  4.1350 80.102  4.0299 0.3407745      5.773951  
1 1 1 8   4   17 o 18.403  2.2775 3320.16    792.152   5112.76    1157.58   1741.38    1086.35   22.855  2.6731 13.339  3.9428 9.515792       4.763496  
1 1 1 8   4   18 o 42.003  2.3527 17089.49   1900.79   15693.77   2759.75   18349.16   2621.79   40.154  3.5969 43.479  3.1437 -3.324692      4.777077  
1 1 1 8   4   19 o 25.040  2.2822 6104.54    1091.49   6244.98    1584.60   5977.74    1505.63   25.212  3.3363 24.670  3.2384 0.5420094      4.649514  
1 1 1 8   4   20 o 44.373  2.3775 19067.25   2029.90   23270.65   2950.81   15291.12   2796.82   48.991  3.1353 39.622  3.6978 9.369041       4.848068  
1 1 1 8   4   21 o 21.479  2.3328 4507.23    952.113   5200.19    1373.55   3866.30    1320.97   22.989  3.1788 19.702  3.6046 3.286867       4.806054  
1 1 1 8   5   0  o 108.218 3.3740 113193.50  7042.75   121826.80  9973.89   104608.30  9946.07   112.229 4.6116 103.965 4.9681 8.263885       6.778609  
1 1 1 8   5   1  o 146.875 4.1882 208472.50  11867.48  212457.80  16797.57  204501.00  16768.77  148.216 5.8801 145.405 5.9844 2.810623       8.389790  
1 1 1 8   5   2  o 66.233  2.6327 42425.59   3360.69   38275.77   4766.62   46527.42   4738.98   62.836  3.9480 69.324  3.5516 -6.488575      5.310375  
1 1 1 8   5   3  o 197.949 7.5646 378911.91  28864.77  378911.91  28864.77  0.0000     0.0000    197.949 7.5646 ?       ?      0.000000       7.564600  
1 1 1 8   5   4  o 353.129 12.791 1205689.00 87083.63  0.0000     0.0000    1205689.00 87083.63  ?       ?      353.129 12.791 0.000000       12.79063  
1 1 1 8   5   5  o 141.539 4.0865 193603.30  11158.41  179673.91  15820.24  207393.20  15740.81  136.276 6.0262 146.448 5.5758 -10.17210      8.210010  
1 1 1 8   5   6  o 79.402  2.8674 60957.96   4389.66   49764.80   6244.94   71889.56   6171.55   71.646  4.5367 86.205  3.7158 -14.55844      5.864235  
1 1 1 8   5   7  o 46.559  2.4026 20987.55   2153.01   14818.73   3065.92   26989.36   3024.13   38.955  4.1386 52.784  2.9787 -13.82895      5.099087  
1 1 1 8   5   8  o 77.247  2.8186 57694.83   4197.71   62301.98   5992.11   53254.98   5882.31   80.231  3.8788 74.150  4.1240 6.081619       5.661504  
1 1 1 8   5   9  o 84.166  2.9524 68487.03   4791.55   59983.80   6852.17   76623.70   6702.85   78.686  4.5283 88.994  3.9096 -10.30817      5.982502  
1 1 1 8   5   10 o 124.282 3.7349 149283.20  8954.12   133601.59  12762.99  164482.91  12565.39  117.491 5.6414 130.419 4.9981 -12.92794      7.537039  
1 1 1 8   5   11 o 147.311 4.1967 209712.70  11926.97  214374.70  16983.37  205176.00  16753.54  148.883 5.9186 145.646 5.9690 3.236481       8.405828  
1 1 1 8   5   12 o 105.424 3.3351 107427.10  6781.67   109846.30  9681.65   105096.70  9502.33   106.553 4.7166 104.219 4.7336 2.334450       6.682290  
1 1 1 8   5   13 o 67.628  2.6713 44230.75   3481.95   45977.20   4994.01   42578.62   4857.27   68.901  3.7675 66.295  3.8099 2.605743       5.358118  
1 1 1 8   5   14 o 95.675  3.1571 88485.48   5825.41   87996.04   8331.60   88953.62   8148.19   95.354  4.5374 95.879  4.4124 -0.5244141     6.329076  
1 1 1 8   5   15 o 101.454 4.5729 99590.94   8936.68   0.0000     0.0000    99590.94   8936.68   ?       ?      101.454 4.5729 0.000000       4.572933  
1 1 1 8   5   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   5   17 o 33.655  3.3530 11045.29   2150.29   11045.29   2150.29   0.0000     0.0000    33.655  3.3530 ?       ?      0.000000       3.353017  
1 1 1 8   5   18 o 44.225  2.3564 18939.36   2005.30   23848.87   2927.49   14599.41   2752.45   49.602  3.0711 38.705  3.7284 10.89790       4.830441  
1 1 1 8   5   19 o 74.062  2.7792 53040.07   3968.09   55249.82   5728.19   51001.31   5502.08   75.540  3.9402 72.569  3.9407 2.970711       5.572656  
1 1 1 8   5   20 o 25.682  2.3212 6420.98    1138.87   4785.49    1660.22   7874.56    1565.18   21.911  4.0734 28.410  2.8930 -6.499382      4.996270  
1 1 1 8   5   21 o 55.415  2.5136 29712.76   2683.04   29562.39   3902.52   29847.55   3694.78   55.209  3.6813 55.489  3.4652 -0.2807350     5.055598  
1 1 1 8   6   0  o 156.283 4.3885 236030.41  13232.21  249345.00  18719.94  222735.00  18706.40  160.581 6.0473 151.743 6.3978 8.837463       8.803441  
1 1 1 8   6   1  o 132.508 5.4910 169836.50  14021.18  169836.50  14021.18  0.0000     0.0000    132.508 5.4910 ?       ?      0.000000       5.491030  
1 1 1 8   6   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   6   3  o 94.195  3.1157 85769.18   5659.91   82340.17   8012.44   89184.31   7996.23   92.233  4.5120 96.007  4.3238 -3.774185      6.249273  
1 1 1 8   6   4  o 82.136  2.9047 65223.56   4600.28   52258.25   6497.61   78254.29   6513.98   73.422  4.6057 89.945  3.7584 -16.52290      5.944536  
1 1 1 8   6   5  o 179.446 4.9144 311166.81  17014.82  308375.41  24092.02  313944.50  24033.27  178.569 6.9997 180.180 6.9197 -1.610764      9.842628  
1 1 1 8   6   6  o 95.498  3.1599 88158.11   5819.71   60182.55   8261.02   115721.60  8199.94   78.758  5.4653 109.404 3.8872 -30.64647      6.706707  
1 1 1 8   6   7  o 224.208 5.9509 485743.09  25744.27  481271.31  36459.23  490189.69  36356.79  223.091 8.4779 225.155 8.3759 -2.064331      11.91764  
1 1 1 8   6   8  o 31.462  2.2771 9607.91    1374.18   7816.70    1951.94   11368.06   1934.94   28.215  3.6691 34.184  2.9602 -5.969021      4.714318  
1 1 1 8   6   9  o 132.490 3.9002 169644.20  9968.42   154407.59  14180.16  184530.41  14016.20  126.320 5.8284 138.140 5.2635 -11.81969      7.853356  
1 1 1 8   6   10 o 187.962 5.1056 341397.59  18515.96  344351.09  26297.74  338494.00  26074.73  188.704 7.2295 187.090 7.2303 1.614105       10.22466  
1 1 1 8   6   11 o 38.252  2.2928 14179.99   1686.01   14591.30   2438.47   13803.25   2333.72   38.733  3.2910 37.670  3.2394 1.063763       4.617837  
1 1 1 8   6   12 o 41.068  2.3381 16338.33   1846.71   15819.31   2657.82   16822.79   2567.79   40.329  3.4455 41.615  3.2201 -1.286556      4.716005  
1 1 1 8   6   13 o 123.646 3.7098 147758.70  8848.47   146691.30  12617.32  148791.70  12412.45  123.140 5.3182 124.025 5.1937 -0.8853760     7.433592  
1 1 1 8   6   14 o 64.389  2.6210 40099.59   3252.34   41454.26   4679.26   38833.50   4523.68   65.416  3.7193 63.308  3.7164 2.108307       5.257795  
1 1 1 8   6   15 o 129.938 3.8370 163174.91  9617.99   163524.41  13726.59  162837.70  13480.54  130.019 5.4790 129.749 5.3917 0.2701263      7.686961  
1 1 1 8   6   16 o 108.853 3.4134 114527.30  7166.69   111449.00  10260.87  117459.40  10014.11  107.318 4.9643 110.191 4.7167 -2.872711      6.847773  
1 1 1 8   6   17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   6   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   6   19 o 71.085  2.7324 48865.32   3744.02   48248.47   5404.18   49434.67   5191.88   70.575  3.9812 71.451  3.7760 -0.8761520     5.487064  
1 1 1 8   6   20 o 45.688  2.3865 20210.59   2098.36   20321.62   3057.12   20111.68   2885.38   45.743  3.4870 45.518  3.3049 0.2246857      4.804304  
1 1 1 8   7   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   7   1  o 116.345 3.5892 130831.50  8054.96   0.0000     0.0000    130831.50  8054.96   ?       ?      116.345 3.5892 0.000000       3.589248  
1 1 1 8   7   2  o 154.998 4.3594 232163.50  13036.06  190476.09  18428.13  273920.19  18443.42  140.284 6.8226 168.331 5.6816 -28.04755      8.878513  
1 1 1 8   7   3  o 133.755 3.9011 172898.59  10066.11  154155.20  14220.47  191722.20  14250.84  126.216 5.8500 140.810 5.2497 -14.59474      7.860146  
1 1 1 8   7   4  o 252.802 6.6202 617530.62  32293.03  622483.12  45650.52  612570.12  45687.98  253.729 9.3322 251.695 9.4160 2.034271       13.25711  
1 1 1 8   7   5  f 99.210  3.2094 95140.96   6140.97   81887.77   8696.18   108324.00  8673.15   91.958  4.9146 105.831 4.2523 -13.87268      6.498853  
1 1 1 8   7   6  o 160.694 4.4994 249539.00  13949.38  218949.80  19751.31  279980.69  19703.59  150.427 6.8166 170.174 6.0049 -19.74687      9.084311  
1 1 1 8   7   7  o 143.522 4.1190 199065.70  11404.77  192133.50  16151.34  205959.30  16106.33  140.934 5.9476 145.934 5.7260 -5.000244      8.255981  
1 1 1 8   7   8  o 159.160 4.4664 244798.30  13714.85  226764.59  19447.52  262641.09  19344.34  153.104 6.5928 164.811 6.0882 -11.70706      8.973866  
1 1 1 8   7   9  o 53.861  2.4608 28070.99   2552.93   25792.94   3654.18   30243.00   3568.13   51.551  3.6950 55.866  3.3222 -4.314713      4.968918  
1 1 1 8   7   10 o 49.349  2.3970 23571.58   2277.61   23082.90   3271.37   24031.30   3172.95   48.768  3.4967 49.777  3.3197 -1.008942      4.821555  
1 1 1 8   7   11 o 95.853  3.1484 88813.31   5820.21   88072.65   8303.59   89528.64   8160.32   95.397  4.5200 96.189  4.4046 -0.7924194     6.311174  
1 1 1 8   7   12 o 56.086  2.4986 30434.92   2699.51   28726.89   3868.33   32056.34   3768.98   54.418  3.7029 57.517  3.4084 -3.099121      5.032792  
1 1 1 8   7   13 o 21.695  2.2678 4594.52    936.148   3942.30    1337.33   5221.20    1310.89   19.898  3.6132 23.057  3.0162 -3.159212      4.706636  
1 1 1 8   7   14 o 86.292  2.9781 71987.88   4955.45   71076.91   7096.73   72854.71   6922.63   85.688  4.3023 86.763  4.1435 -1.075401      5.973130  
1 1 1 8   7   15 o 71.689  2.7117 49696.77   3747.55   57895.66   5396.56   42060.43   5208.13   77.348  3.6228 65.871  4.1147 11.47711       5.482287  
1 1 1 8   7   16 o 27.281  2.2796 7236.64    1190.05   8270.19    1759.93   6365.96    1615.32   29.092  3.1845 25.455  3.3685 3.636974       4.635497  
1 1 1 8   7   17 f 44.154  2.3695 18879.31   2013.06   20851.97   2921.58   17096.23   2777.65   46.354  3.2849 41.935  3.4606 4.418858       4.771416  
1 1 1 8   7   18 o 18.283  2.4869 3287.17    855.339   3405.14    1205.79   3167.67    1213.51   18.473  3.5081 17.787  3.6551 0.6867867      5.066234  
1 1 1 8   7   19 o 85.634  2.9613 70895.04   4889.92   76319.82   7041.23   65841.48   6796.06   88.808  4.1167 82.464  4.2821 6.343964       5.939970  
1 1 1 8   8   0  o 99.301  3.2311 95316.82   6188.10   0.0000     0.0000    95316.82   6188.10   ?       ?      99.301  3.2311 0.000000       3.231105  
1 1 1 8   8   1  o 43.326  2.3636 18179.41   1970.12   0.0000     0.0000    18179.41   1970.12   ?       ?      43.326  2.3636 0.000000       2.363558  
1 1 1 8   8   2  f 138.336 4.0298 184944.30  10754.45  0.0000     0.0000    184944.30  10754.45  ?       ?      138.336 4.0298 0.000000       4.029814  
1 1 1 8   8   3  o 63.964  2.6592 39574.84   3277.71   0.0000     0.0000    39574.84   3277.71   ?       ?      63.964  2.6592 0.000000       2.659223  
1 1 1 8   8   4  o 133.893 3.8998 173255.00  10073.25  154015.70  14212.01  192677.91  14279.69  126.159 5.8492 141.161 5.2472 -15.00304      7.857858  
1 1 1 8   8   5  o 131.897 3.8548 168127.80  9808.54   138825.91  13855.48  197564.50  13887.30  119.754 6.0103 142.950 5.0383 -23.19658      7.842675  
1 1 1 8   8   6  o 146.193 4.1673 206541.41  11753.42  167136.00  16620.04  245963.91  16623.64  131.399 6.5704 159.510 5.4043 -28.11031      8.507401  
1 1 1 8   8   7  f 123.860 3.6943 148267.91  8826.91   143739.70  12489.79  152786.41  12476.49  121.892 5.3186 125.683 5.1512 -3.791359      7.404186  
1 1 1 8   8   8  o 43.408  2.3178 18246.29   1935.98   18772.09   2751.31   17730.63   2724.66   43.971  3.2633 42.722  3.3287 1.249092       4.661452  
1 1 1 8   8   9  o 38.461  2.2703 14333.27   1678.75   11236.14   2393.35   17332.75   2355.32   33.909  3.7155 42.268  2.9030 -8.358837      4.715175  
1 1 1 8   8   10 o 151.006 4.2733 220362.30  12449.60  213774.09  17659.75  226871.59  17553.53  148.664 6.1644 153.166 5.9456 -4.502716      8.564502  
1 1 1 8   8   11 o 50.059  2.4063 24252.98   2319.50   20850.75   3301.13   27570.54   3259.80   46.319  3.7217 53.340  3.1789 -7.020504      4.894536  
1 1 1 8   8   12 o 15.525  2.2898 2377.68    665.977   2476.74    929.846   2273.33    954.297   15.734  3.1698 15.047  3.3681 0.6868658      4.625156  
1 1 1 8   8   13 o 55.141  2.4716 29418.86   2625.30   30172.75   3762.08   28703.26   3665.27   55.789  3.5096 54.408  3.5070 1.380833       4.961441  
1 1 1 8   8   14 o 31.567  2.2511 9671.02    1363.34   14076.49   1943.12   5399.57    1913.33   38.088  2.6583 23.262  4.4206 14.82623       5.158348  
1 1 1 8   8   15 o 37.336  3.3355 13568.05   2379.74   13568.05   2379.74   0.0000     0.0000    37.336  3.3355 ?       ?      0.000000       3.335492  
1 1 1 8   8   16 o 79.978  2.8661 61843.63   4419.68   56603.75   6334.10   66815.32   6169.87   76.442  4.3081 83.094  3.8553 -6.651932      5.781258  
1 1 1 8   8   17 o 31.394  2.2736 9566.74    1369.09   9350.55    1976.41   9766.18    1898.31   30.936  3.3621 31.646  3.1478 -0.7100697     4.605675  
1 1 1 8   8   18 f 64.472  2.6255 40203.82   3262.23   36445.40   4688.22   43731.79   4542.21   61.307  3.9813 67.206  3.5119 -5.899120      5.308879  
1 1 1 8   9   0  o 111.946 3.4710 121126.10  7494.88   0.0000     0.0000    121126.10  7494.88   ?       ?      111.946 3.4710 0.000000       3.470960  
1 1 1 8   9   1  o 29.264  2.2531 8318.04    1263.52   0.0000     0.0000    8318.04    1263.52   ?       ?      29.264  2.2531 0.000000       2.253100  
1 1 1 8   9   2  o 127.352 3.7957 156747.20  9324.91   0.0000     0.0000    156747.20  9324.91   ?       ?      127.352 3.7957 0.000000       3.795706  
1 1 1 8   9   3  o 30.705  2.2947 9154.50    1350.84   0.0000     0.0000    9154.50    1350.84   ?       ?      30.705  2.2947 0.000000       2.294668  
1 1 1 8   9   4  o 34.178  2.3184 11331.47   1521.18   0.0000     0.0000    11331.47   1521.18   ?       ?      34.178  2.3184 0.000000       2.318369  
1 1 1 8   9   5  o 153.395 4.3659 227392.20  12920.23  0.0000     0.0000    227392.20  12920.23  ?       ?      153.395 4.3659 0.000000       4.365865  
1 1 1 8   9   6  o 153.631 6.1334 228270.41  18160.89  0.0000     0.0000    228270.41  18160.89  ?       ?      153.631 6.1334 0.000000       6.133412  
1 1 1 8   9   7  o 91.888  3.0472 81619.88   5399.99   71116.99   7620.07   92215.18   7653.52   85.695  4.6215 97.639  4.0678 -11.94418      6.156720  
1 1 1 8   9   8  o 37.201  2.2356 13411.15   1598.70   11731.97   2251.70   15118.05   2270.21   34.690  3.4049 39.454  3.0020 -4.764366      4.539318  
1 1 1 8   9   9  o 119.140 3.5801 137184.41  8227.83   121993.40  11651.10  152296.41  11620.77  112.271 5.3894 125.495 4.8038 -13.22392      7.219522  
1 1 1 8   9   10 o 40.591  2.2685 15959.63   1771.20   13800.84   2502.71   18125.88   2507.02   37.645  3.4820 43.221  3.0226 -5.575909      4.610902  
1 1 1 8   9   11 o 39.901  2.2655 15422.77   1738.58   13027.07   2459.62   17814.97   2457.82   36.560  3.5273 42.849  2.9889 -6.288342      4.623388  
1 1 1 8   9   12 o 27.114  2.2173 7146.13    1150.88   7262.17    1631.61   7031.21    1623.61   27.242  3.1599 26.794  3.2009 0.4474335      4.497915  
1 1 1 8   9   13 o 28.748  2.2150 8027.86    1220.28   8179.20    1742.52   7882.21    1709.44   28.931  3.1707 28.394  3.1715 0.5366116      4.484573  
1 1 1 8   9   14 o 48.188  2.3565 22475.37   2186.29   23556.72   3123.47   21436.67   3061.25   49.282  3.3009 46.995  3.3959 2.287090       4.735863  
1 1 1 8   9   15 o 37.285  2.2649 13473.33   1623.20   11556.56   2305.36   15357.80   2285.86   34.416  3.5180 39.768  2.9984 -5.352242      4.622464  
1 1 1 8   9   16 o 48.118  3.3830 22467.38   3123.67   22467.38   3123.67   0.0000     0.0000    48.118  3.3830 ?       ?      0.000000       3.383032  
1 1 1 8   9   17 o 49.912  3.3920 24166.72   3250.13   0.0000     0.0000    24166.72   3250.13   ?       ?      49.912  3.3920 0.000000       3.391960  
1 1 1 8   10  0  o 160.867 4.4973 250078.20  13958.08  0.0000     0.0000    250078.20  13958.08  ?       ?      160.867 4.4973 0.000000       4.497323  
1 1 1 8   10  1  o 80.169  2.8759 62139.54   4445.37   0.0000     0.0000    62139.54   4445.37   ?       ?      80.169  2.8759 0.000000       2.875927  
1 1 1 8   10  2  o 98.071  3.2018 92969.70   6055.96   0.0000     0.0000    92969.70   6055.96   ?       ?      98.071  3.2018 0.000000       3.201817  
1 1 1 8   10  3  o 98.321  3.2142 93445.63   6094.94   0.0000     0.0000    93445.63   6094.94   ?       ?      98.321  3.2142 0.000000       3.214226  
1 1 1 8   10  4  o 70.231  2.7090 47698.62   3667.42   0.0000     0.0000    47698.62   3667.42   ?       ?      70.231  2.7090 0.000000       2.709046  
1 1 1 8   10  5  o 169.883 4.7312 278892.91  15506.99  0.0000     0.0000    278892.91  15506.99  ?       ?      169.883 4.7312 0.000000       4.731191  
1 1 1 8   10  6  o 57.295  2.5331 31759.64   2795.95   0.0000     0.0000    31759.64   2795.95   ?       ?      57.295  2.5331 0.000000       2.533150  
1 1 1 8   10  7  o 58.974  2.5627 33646.38   2911.75   0.0000     0.0000    33646.38   2911.75   ?       ?      58.974  2.5627 0.000000       2.562729  
1 1 1 8   10  8  o 92.762  3.1129 83182.18   5568.66   0.0000     0.0000    83182.18   5568.66   ?       ?      92.762  3.1129 0.000000       3.112904  
1 1 1 8   10  9  o 23.499  2.2288 5380.11    999.378   0.0000     0.0000    5380.11    999.378   ?       ?      23.499  2.2288 0.000000       2.228806  
1 1 1 8   10  10 o 53.368  2.4743 27560.44   2543.14   0.0000     0.0000    27560.44   2543.14   ?       ?      53.368  2.4743 0.000000       2.474274  
1 1 1 8   10  11 o 58.199  3.5117 32824.95   3928.53   0.0000     0.0000    32824.95   3928.53   ?       ?      58.199  3.5117 0.000000       3.511659  
1 1 1 8   10  12 o 61.265  3.5453 36364.92   4176.79   0.0000     0.0000    36364.92   4176.79   ?       ?      61.265  3.5453 0.000000       3.545331  
1 1 1 8   10  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   10  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   10  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   10  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   11  0  o 125.006 3.7225 151022.91  8976.61   0.0000     0.0000    151022.91  8976.61   ?       ?      125.006 3.7225 0.000000       3.722525  
1 1 1 8   11  1  o 49.961  2.4192 24159.00   2327.23   0.0000     0.0000    24159.00   2327.23   ?       ?      49.961  2.4192 0.000000       2.419202  
1 1 1 8   11  2  o 94.951  3.1293 87151.04   5730.33   0.0000     0.0000    87151.04   5730.33   ?       ?      94.951  3.1293 0.000000       3.129267  
1 1 1 8   11  3  o 162.268 4.5352 254452.09  14198.26  0.0000     0.0000    254452.09  14198.26  ?       ?      162.268 4.5352 0.000000       4.535215  
1 1 1 8   11  4  o 109.690 3.4179 116294.30  7231.49   0.0000     0.0000    116294.30  7231.49   ?       ?      109.690 3.4179 0.000000       3.417904  
1 1 1 8   11  5  o 88.929  3.0204 76451.69   5179.79   0.0000     0.0000    76451.69   5179.79   ?       ?      88.929  3.0204 0.000000       3.020438  
1 1 1 8   11  6  o 86.583  2.9783 72473.78   4972.55   0.0000     0.0000    72473.78   4972.55   ?       ?      86.583  2.9783 0.000000       2.978262  
1 1 1 8   11  7  o 86.705  4.1697 72760.23   6961.62   0.0000     0.0000    72760.23   6961.62   ?       ?      86.705  4.1697 0.000000       4.169748  
1 1 1 8   11  8  o 50.522  3.3544 24755.28   3254.34   0.0000     0.0000    24755.28   3254.34   ?       ?      50.522  3.3544 0.000000       3.354443  
1 1 1 8   11  9  o 74.338  2.7634 53434.73   3960.36   0.0000     0.0000    53434.73   3960.36   ?       ?      74.338  2.7634 0.000000       2.763436  
1 1 1 8   11  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   11  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   11  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   11  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   11  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   11  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   12  0  o 195.983 5.2763 371151.00  19951.85  0.0000     0.0000    371151.00  19951.85  ?       ?      195.983 5.2763 0.000000       5.276313  
1 1 1 8   12  1  o 92.393  3.0742 82519.90   5477.62   0.0000     0.0000    82519.90   5477.62   ?       ?      92.393  3.0742 0.000000       3.074169  
1 1 1 8   12  2  o 101.570 3.2428 99718.65   6352.81   0.0000     0.0000    99718.65   6352.81   ?       ?      101.570 3.2428 0.000000       3.242845  
1 1 1 8   12  3  o 38.260  2.2835 14184.86   1679.55   0.0000     0.0000    14184.86   1679.55   ?       ?      38.260  2.2835 0.000000       2.283507  
1 1 1 8   12  4  o 30.379  2.2106 8958.63    1288.05   0.0000     0.0000    8958.63    1288.05   ?       ?      30.379  2.2106 0.000000       2.210594  
1 1 1 8   12  5  o 89.717  3.0164 77811.49   5218.91   0.0000     0.0000    77811.49   5218.91   ?       ?      89.717  3.0164 0.000000       3.016419  
1 1 1 8   12  6  o 77.450  2.7928 57996.71   4170.34   0.0000     0.0000    57996.71   4170.34   ?       ?      77.450  2.7928 0.000000       2.792762  
1 1 1 8   12  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   12  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   12  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   12  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   12  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   12  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   12  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   12  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   13  0  o 60.970  2.5347 35956.72   2977.99   0.0000     0.0000    35956.72   2977.99   ?       ?      60.970  2.5347 0.000000       2.534702  
1 1 1 8   13  1  o 69.004  2.6632 46046.29   3542.36   0.0000     0.0000    46046.29   3542.36   ?       ?      69.004  2.6632 0.000000       2.663210  
1 1 1 8   13  2  o 20.125  2.2403 3959.39    855.969   0.0000     0.0000    3959.39    855.969   ?       ?      20.125  2.2403 0.000000       2.240287  
1 1 1 8   13  3  o 113.373 3.4603 124229.10  7567.38   0.0000     0.0000    124229.10  7567.38   ?       ?      113.373 3.4603 0.000000       3.460309  
1 1 1 8   13  4  o 106.741 3.3271 110124.90  6850.14   0.0000     0.0000    110124.90  6850.14   ?       ?      106.741 3.3271 0.000000       3.327119  
1 1 1 8   13  5  o 75.057  3.9098 54545.02   5647.70   0.0000     0.0000    54545.02   5647.70   ?       ?      75.057  3.9098 0.000000       3.909779  
1 1 1 8   13  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   13  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   13  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   13  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   13  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   13  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   13  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   13  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   14  0  o 48.294  2.3547 22574.11   2189.54   0.0000     0.0000    22574.11   2189.54   ?       ?      48.294  2.3547 0.000000       2.354747  
1 1 1 8   14  1  o 35.042  3.2349 11958.28   2164.50   0.0000     0.0000    11958.28   2164.50   ?       ?      35.042  3.2349 0.000000       3.234913  
1 1 1 8   14  2  o 46.133  2.3243 20602.35   2064.06   0.0000     0.0000    20602.35   2064.06   ?       ?      46.133  2.3243 0.000000       2.324264  
1 1 1 8   14  3  o 108.794 3.3576 114398.70  7046.06   0.0000     0.0000    114398.70  7046.06   ?       ?      108.794 3.3576 0.000000       3.357631  
1 1 1 8   14  4  o 89.699  2.9783 77776.71   5151.98   0.0000     0.0000    77776.71   5151.98   ?       ?      89.699  2.9783 0.000000       2.978253  
1 1 1 8   14  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   14  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   14  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   14  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   14  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   14  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   14  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   14  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   15  0  o 19.172  2.2146 3596.64    804.902   0.0000     0.0000    3596.64    804.902   ?       ?      19.172  2.2146 0.000000       2.214571  
1 1 1 8   15  1  f 18.119  2.2143 3217.33    758.734   0.0000     0.0000    3217.33    758.734   ?       ?      18.119  2.2143 0.000000       2.214298  
1 1 1 8   15  2  o 40.811  2.2669 16132.21   1779.62   0.0000     0.0000    16132.21   1779.62   ?       ?      40.811  2.2669 0.000000       2.266883  
1 1 1 8   15  3  o 20.809  2.1486 4225.65    851.051   0.0000     0.0000    4225.65    851.051   ?       ?      20.809  2.1486 0.000000       2.148649  
1 1 1 8   15  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   15  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   15  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   15  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   15  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   15  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   15  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   15  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   16  0  o 52.581  2.4098 26752.94   2440.57   0.0000     0.0000    26752.94   2440.57   ?       ?      52.581  2.4098 0.000000       2.409836  
1 1 1 8   16  1  o 24.474  2.2360 5831.92    1045.17   0.0000     0.0000    5831.92    1045.17   ?       ?      24.474  2.2360 0.000000       2.236013  
1 1 1 8   16  2  o 41.333  2.2773 16546.67   1810.76   0.0000     0.0000    16546.67   1810.76   ?       ?      41.333  2.2773 0.000000       2.277276  
1 1 1 8   16  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   16  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   16  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   16  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   16  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   16  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   16  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   17  0  o 75.901  2.7854 55703.13   4075.97   0.0000     0.0000    55703.13   4075.97   ?       ?      75.901  2.7854 0.000000       2.785418  
1 1 1 8   17  1  o 58.429  2.4914 33025.20   2804.85   0.0000     0.0000    33025.20   2804.85   ?       ?      58.429  2.4914 0.000000       2.491432  
1 1 1 8   17  2  o 64.480  3.6156 40272.95   4484.23   0.0000     0.0000    40272.95   4484.23   ?       ?      64.480  3.6156 0.000000       3.615564  
1 1 1 8   17  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   17  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   17  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   17  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   17  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   17  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   18  0  o 80.324  4.0794 62460.87   6307.27   0.0000     0.0000    62460.87   6307.27   ?       ?      80.324  4.0794 0.000000       4.079353  
1 1 1 8   18  1  o 19.404  3.1357 3728.60    1135.00   0.0000     0.0000    3728.60    1135.00   ?       ?      19.404  3.1357 0.000000       3.135688  
1 1 1 8   18  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   18  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   18  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   18  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   18  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   19  0  o 39.991  2.3145 15494.54   1779.87   0.0000     0.0000    15494.54   1779.87   ?       ?      39.991  2.3145 0.000000       2.314492  
1 1 1 8   19  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   19  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   19  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   19  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   20  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   20  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   20  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   20  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 8   21  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -29 4  o 5.9887  2.5455 -3.4821    514.031   -69.9328   593.850   195.072    1026.52   6.2639  2.7006 8.8931  3.6754 -2.629200      4.560882  
1 1 1 9   -29 5  o 25.247  2.4885 6214.60    1197.58   5249.04    1697.44   7171.56    1689.85   22.988  3.9668 27.052  3.3030 -4.063663      5.161940  
1 1 1 9   -29 6  o 34.842  2.3873 11777.01   1596.63   10253.87   2305.78   13180.06   2213.02   32.370  3.7583 36.811  3.1430 -4.441746      4.899312  
1 1 1 9   -29 7  f 24.905  2.4430 6047.00    1159.93   6250.37    1647.77   5847.24    1633.11   25.204  3.4779 24.348  3.5799 0.8558369      4.991095  
1 1 1 9   -29 8  o 5.3709  2.4432 -353.7517  555.040   -155.1189  808.916   -530.4676  762.985   7.1812  3.1238 6.2184  2.8424 0.9627995      4.223451  
1 1 1 9   -29 9  o 26.688  2.4232 6933.96    1235.32   5750.54    1801.27   7984.79    1697.36   24.081  4.0146 28.586  3.1255 -4.505260      5.087781  
1 1 1 9   -29 10 o 12.611  3.1536 1596.24    765.990   1736.00    1139.31   1480.96    1034.76   13.382  4.0572 12.446  3.8836 0.9355850      5.616344  
1 1 1 9   -29 11 o 39.438  2.3835 15073.34   1806.84   12195.28   2597.36   17772.10   2515.15   35.327  3.8704 42.792  3.0638 -7.464779      4.936271  
1 1 1 9   -29 12 o 17.784  2.6742 3122.17    890.028   3575.24    1278.21   2695.77    1240.04   18.925  3.6294 16.382  3.9631 2.542778       5.373886  
1 1 1 9   -29 13 f 22.089  2.5166 4772.60    1054.44   4874.39    1524.64   4679.27    1459.88   22.171  3.6905 21.724  3.6061 0.4468956      5.159790  
1 1 1 9   -29 14 o 19.985  2.6049 3921.92    981.445   3562.31    1412.52   4257.57    1364.67   18.850  4.0039 20.708  3.5394 -1.858006      5.344026  
1 1 1 9   -28 0  o 37.723  2.3779 13795.37   1723.54   14406.34   2490.08   13233.44   2388.04   38.477  3.3855 36.864  3.3923 1.612846       4.792691  
1 1 1 9   -28 1  o 55.169  2.5154 29450.44   2672.98   32737.90   3869.05   26448.63   3697.14   58.124  3.4625 52.206  3.6908 5.918266       5.060759  
1 1 1 9   -28 2  f 39.819  2.3781 15364.67   1820.42   19886.62   2692.00   11554.46   2471.08   45.276  3.0974 34.384  3.7838 10.89145       4.889900  
1 1 1 9   -28 3  o 11.175  3.0868 1242.06    688.206   2536.80    1121.54   460.119    871.589   15.890  3.7206 8.9515  3.4922 6.938903       5.102810  
1 1 1 9   -28 4  o 15.478  2.7087 2381.07    780.164   2612.31    1072.41   2121.11    1137.06   16.134  3.5394 14.582  3.9436 1.552326       5.298974  
1 1 1 9   -28 5  o 37.780  2.3418 13835.66   1700.21   12339.47   2455.10   15214.48   2356.84   35.563  3.6253 39.572  3.1089 -4.008995      4.775786  
1 1 1 9   -28 6  o 37.377  2.3761 13544.57   1706.29   12592.29   2439.04   14457.32   2387.89   35.936  3.5613 38.558  3.2366 -2.622383      4.812286  
1 1 1 9   -28 7  o 33.680  2.3624 11006.89   1526.83   10500.34   2215.51   11465.09   2107.10   32.784  3.5562 34.307  3.2179 -1.523319      4.795953  
1 1 1 9   -28 8  o 32.598  2.3647 10314.79   1478.55   11773.51   2147.98   9001.23    2038.31   34.768  3.2362 30.325  3.5474 4.443010       4.801808  
1 1 1 9   -28 9  o 40.211  2.4054 15668.74   1859.38   15675.68   2707.40   15662.55   2558.08   40.137  3.5287 40.137  3.3302 -0.3051758E-04 4.852022  
1 1 1 9   -28 10 o 44.158  2.4297 18885.67   2063.99   17047.67   2985.51   20568.38   2856.61   41.852  3.7330 46.040  3.2334 -4.188049      4.938619  
1 1 1 9   -28 11 o 22.855  2.5459 5106.38    1104.63   4868.73    1614.14   5315.71    1514.94   22.126  3.9211 23.205  3.4884 -1.079241      5.248238  
1 1 1 9   -28 12 o 24.865  2.0174 6009.52    960.459   5132.28    1643.58   6464.43    1183.58   22.737  3.8824 25.762  2.4068 -3.025286      4.567924  
1 1 1 9   -28 13 o 47.900  2.4345 22212.20   2244.69   22451.84   3216.27   21984.62   3134.26   48.094  3.4865 47.592  3.4332 0.5018158      4.893150  
1 1 1 9   -28 14 o 39.945  2.3830 15462.18   1829.93   13259.76   2617.47   17567.84   2559.33   36.869  3.7273 42.538  3.1375 -5.669525      4.872008  
1 1 1 9   -28 15 o 18.893  2.3584 3500.24    841.794   3406.77    1336.78   3561.65    1083.63   18.437  3.8775 18.965  3.0630 -0.5276546     4.941371  
1 1 1 9   -28 16 o 38.071  2.3622 14049.50   1728.20   12998.40   2458.89   15075.61   2429.47   36.520  3.5304 39.381  3.2226 -2.861618      4.780062  
1 1 1 9   -28 17 f 7.7423  2.9139 418.650    592.320   748.130    834.188   83.616     841.190   9.6739  3.4892 7.8671  3.2952 1.806818       4.799276  
1 1 1 9   -27 0  o 41.682  2.3576 16830.03   1890.09   18657.41   2769.25   15236.33   2586.12   43.833  3.2955 39.576  3.4171 4.257481       4.747336  
1 1 1 9   -27 1  o 56.835  2.5136 31252.49   2752.18   36980.27   4007.95   26141.84   3785.88   61.793  3.3713 51.892  3.8042 9.900600       5.083074  
1 1 1 9   -27 2  o 85.342  2.9537 70411.25   4860.75   77259.70   7006.55   64057.13   6748.95   89.357  4.0709 81.334  4.3121 8.022133       5.930115  
1 1 1 9   -27 3  o 35.209  2.3242 12022.36   1571.52   10315.24   2274.01   13582.99   2174.26   32.475  3.6913 37.383  3.0379 -4.907219      4.780607  
1 1 1 9   -27 4  o 7.0639  2.7881 261.118    561.108   276.386    752.993   242.055    841.399   7.9739  3.2025 8.2564  3.3602 -0.2825265     4.641853  
1 1 1 9   -27 5  o 27.402  2.3481 7303.75    1230.64   6713.83    1760.95   7866.90    1720.52   26.125  3.5848 28.364  3.1966 -2.238976      4.803001  
1 1 1 9   -27 6  o 27.216  2.4127 7208.54    1255.01   7724.73    1839.51   6759.05    1716.56   28.071  3.4668 26.229  3.4742 1.842346       4.908072  
1 1 1 9   -27 7  o 63.874  2.6371 39463.38   3245.96   39105.54   4676.30   39796.10   4509.21   63.523  3.8297 64.094  3.6582 -0.5704613     5.296101  
1 1 1 9   -27 8  o 35.718  2.3879 12373.85   1637.70   12872.39   2374.56   11921.59   2261.67   36.351  3.4228 34.973  3.3911 1.377518       4.818225  
1 1 1 9   -27 9  o 46.899  2.4495 21296.24   2210.82   20756.83   3191.99   21793.59   3065.03   46.224  3.6042 47.388  3.3712 -1.164337      4.935106  
1 1 1 9   -27 10 o 14.056  3.0670 1982.42    809.075   1339.20    1172.51   2567.07    1117.86   12.260  4.1565 15.986  3.6950 -3.725681      5.561430  
1 1 1 9   -27 11 o 23.322  2.5463 5314.47    1128.21   4824.87    1645.27   5749.04    1550.04   22.010  4.0187 24.161  3.4172 -2.151180      5.275145  
1 1 1 9   -27 12 o 48.108  2.4402 22404.85   2259.72   21768.31   3226.68   23017.54   3165.64   47.347  3.5548 48.706  3.3866 -1.359055      4.909756  
1 1 1 9   -27 13 o 18.785  2.3851 3462.24    845.795   4015.93    1125.71   2744.51    1281.67   20.177  2.9784 16.531  4.0476 3.645735       5.025341  
1 1 1 9   -27 14 o 35.276  2.3584 12069.58   1597.46   11097.78   2279.01   13008.23   2239.80   33.715  3.5536 36.564  3.2043 -2.848824      4.784986  
1 1 1 9   -27 15 o 25.734  2.4127 6450.67    1185.07   5355.71    1684.19   7524.42    1667.80   23.237  3.8904 27.734  3.1708 -4.497362      5.018899  
1 1 1 9   -27 16 o 33.490  2.3514 10883.47   1511.13   10554.95   2147.88   11205.47   2126.42   32.883  3.4327 33.906  3.2887 -1.023178      4.753842  
1 1 1 9   -27 17 o 14.798  2.7744 2183.56    763.720   1584.19    1025.88   2928.71    1143.85   12.766  3.8455 17.096  3.5795 -4.329966      5.253598  
1 1 1 9   -27 18 o 30.790  1.9428 9190.82    1149.36   8676.03    1961.48   9460.00    1418.37   29.773  3.4768 31.210  2.3710 -1.437305      4.208271  
1 1 1 9   -27 19 o 22.328  2.4845 4873.46    1053.20   4522.03    1491.03   5223.41    1487.89   21.326  3.7575 23.003  3.4561 -1.676535      5.105225  
1 1 1 9   -26 0  o 49.592  2.4459 23805.90   2335.30   23307.82   3390.08   24255.71   3221.60   48.998  3.6079 50.007  3.3553 -1.009281      4.926992  
1 1 1 9   -26 1  o 53.275  2.4788 27465.41   2543.36   26689.78   3680.96   28173.98   3518.26   52.447  3.6571 53.909  3.3966 -1.462490      4.991163  
1 1 1 9   -26 2  o 92.540  3.0901 82782.91   5514.61   85026.23   7911.76   80663.24   7690.62   93.735  4.3827 91.294  4.3748 2.441612       6.192509  
1 1 1 9   -26 3  o 5.6592  2.3582 57.643     427.547   3.7230     563.619   130.724    656.164   6.2918  2.6695 7.1268  2.9413 -0.8350801     3.972082  
1 1 1 9   -26 4  o 35.855  2.3653 12467.73   1628.69   11257.50   2306.55   13671.19   2300.09   33.957  3.5706 37.490  3.2076 -3.533012      4.799798  
1 1 1 9   -26 5  o 58.745  2.5611 33385.60   2898.49   29351.71   4155.66   37207.02   4044.74   54.993  3.9390 61.982  3.3920 -6.988884      5.198246  
1 1 1 9   -26 6  o 15.164  2.8246 2292.24    796.728   2068.30    1130.56   2513.16    1122.96   14.411  3.9469 15.816  3.7364 -1.404688      5.434886  
1 1 1 9   -26 7  o 26.629  2.4120 6903.35    1226.96   6529.17    1761.24   7256.18    1710.25   25.748  3.6436 27.211  3.3234 -1.462530      4.931631  
1 1 1 9   -26 8  o 28.115  2.4231 7689.35    1302.81   8424.78    1889.93   7023.43    1798.38   29.342  3.3980 26.733  3.5728 2.609257       4.930669  
1 1 1 9   -26 9  o 7.6916  2.9567 373.094    617.913   679.155    895.571   95.011     853.657   9.6537  3.5933 7.9491  3.3238 1.704682       4.894825  
1 1 1 9   -26 10 o 49.168  2.4641 23401.79   2332.31   20708.27   3341.47   25960.72   3256.93   46.155  3.7819 51.748  3.2758 -5.592560      5.003400  
1 1 1 9   -26 11 o 40.280  2.4043 15722.66   1861.76   17850.38   2674.86   13723.30   2592.92   42.872  3.2550 37.524  3.6230 5.347740       4.870471  
1 1 1 9   -26 12 o 24.443  2.5207 5830.38    1172.83   4921.42    1693.99   6667.23    1625.41   22.224  4.0979 26.069  3.3026 -3.844656      5.263042  
1 1 1 9   -26 13 o 43.016  2.4658 17926.07   2039.86   14594.42   2838.35   21485.11   2933.61   38.686  3.8502 47.058  3.2479 -8.372429      5.037157  
1 1 1 9   -26 14 o 42.309  2.0545 17325.44   1673.66   15580.32   2059.99   20714.40   2870.69   40.079  2.6768 46.203  3.2377 -6.123795      4.200946  
1 1 1 9   -26 15 o 25.925  2.1235 6533.27    1053.83   5218.17    1274.21   9380.03    1874.72   23.062  2.9268 31.005  3.1757 -7.943451      4.318739  
1 1 1 9   -26 16 o 22.778  2.4665 5068.83    1067.71   4353.69    1511.13   5781.78    1508.81   20.899  3.8872 24.246  3.3085 -3.347357      5.104560  
1 1 1 9   -26 17 o 6.3358  2.7031 -20.3810   583.415   147.628    728.074   -321.8062  975.210   7.5140  3.0994 7.6313  3.3712 -0.1172824     4.579389  
1 1 1 9   -26 18 o 53.671  2.4762 27873.88   2559.65   26536.38   3629.76   29196.94   3610.12   52.298  3.6161 54.881  3.4232 -2.583427      4.979441  
1 1 1 9   -26 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -26 20 o 17.534  3.3890 3070.21    1106.04   0.0000     0.0000    3070.21    1106.04   ?       ?      17.534  3.3890 0.000000       3.388957  
1 1 1 9   -26 21 o 8.2654  3.0421 516.744    638.701   1239.47    923.339   -146.3679  884.436   11.482  3.6796 7.5565  3.2768 3.925854       4.927175  
1 1 1 9   -25 0  o 20.923  2.5727 4290.81    1017.68   5174.51    1498.85   3535.00    1386.17   22.886  3.5025 18.781  3.9473 4.104797       5.277167  
1 1 1 9   -25 1  o 10.708  2.9807 1138.93    638.987   388.867    1060.47   1566.47    800.654   9.4620  3.8004 12.510  3.2759 -3.047977      5.017437  
1 1 1 9   -25 2  f 12.916  2.7620 1672.89    668.087   976.715    939.875   2383.90    949.838   10.674  3.7176 15.419  3.2901 -4.745214      4.964418  
1 1 1 9   -25 3  o 48.200  2.4378 22491.13   2261.89   19449.72   3230.08   25417.47   3168.40   44.721  3.7752 51.205  3.2204 -6.483265      4.962151  
1 1 1 9   -25 4  o 14.123  2.9607 1998.75    781.681   2296.30    1092.10   1686.18    1119.33   15.124  3.7562 13.204  4.0252 1.920176       5.505506  
1 1 1 9   -25 5  o 48.523  2.4355 22792.43   2274.96   22779.82   3269.77   22804.27   3167.23   48.443  3.5191 48.477  3.4047 -0.3429031E-01 4.896513  
1 1 1 9   -25 6  f 40.289  2.3894 15729.21   1850.81   13820.07   2667.97   17500.27   2569.67   37.649  3.7180 42.455  3.1568 -4.806126      4.877331  
1 1 1 9   -25 7  o 34.442  2.3768 11508.76   1571.19   10371.67   2270.24   12554.10   2176.72   32.567  3.6737 35.918  3.1706 -3.350491      4.852684  
1 1 1 9   -25 8  o 46.982  2.4405 21371.26   2206.76   20683.57   3177.34   22012.11   3067.22   46.142  3.5939 47.627  3.3562 -1.484901      4.917377  
1 1 1 9   -25 9  o 82.867  2.9197 66389.56   4665.12   69334.12   6652.12   63539.84   6544.15   84.639  4.0817 81.010  4.1973 3.628281       5.854696  
1 1 1 9   -25 10 f 33.437  2.4041 10851.46   1542.05   10116.36   2214.31   11543.67   2148.73   32.164  3.6281 34.421  3.2718 -2.256844      4.885426  
1 1 1 9   -25 11 o 31.314  1.9925 9506.96    1198.71   8730.47    2056.67   9906.45    1475.19   29.848  3.6434 31.939  2.4094 -2.091801      4.368021  
1 1 1 9   -25 12 o 18.210  2.8079 3276.93    955.752   2255.24    1379.52   4219.98    1325.38   15.155  4.4333 20.627  3.4488 -5.471704      5.616776  
1 1 1 9   -25 13 o 36.540  1.9853 12930.57   1395.72   12976.62   2393.41   12906.84   1718.10   36.498  3.4361 36.478  2.4531 0.1971436E-01  4.221903  
1 1 1 9   -25 14 f 54.055  2.5300 28276.53   2633.76   24272.53   3682.56   32469.17   3768.32   49.989  3.8440 57.889  3.3855 -7.899426      5.122336  
1 1 1 9   -25 15 o 75.086  2.8050 54515.76   4060.29   42588.02   5714.68   66675.37   5769.96   66.259  4.4925 83.018  3.6075 -16.75872      5.761671  
1 1 1 9   -25 16 o 25.306  2.4386 6241.30    1177.05   5563.43    1648.91   6945.59    1680.73   23.718  3.7224 26.611  3.3442 -2.892916      5.003932  
1 1 1 9   -25 17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -25 18 o 20.933  3.6958 4357.13    1439.45   0.0000     0.0000    4357.13    1439.45   ?       ?      20.933  3.6958 0.000000       3.695820  
1 1 1 9   -25 19 o 30.762  1.9951 9176.23    1178.85   9763.09    2008.50   8867.81    1456.03   31.622  3.3393 30.200  2.5195 1.422073       4.183151  
1 1 1 9   -25 20 o 18.928  2.3761 3514.01    849.483   4170.49    1289.54   3010.74    1129.09   20.514  3.3721 17.348  3.4912 3.166029       4.853811  
1 1 1 9   -25 21 o 31.842  2.3956 9845.56    1462.35   11313.06   2100.68   8465.78    2036.93   34.076  3.2307 29.382  3.6696 4.694214       4.889123  
1 1 1 9   -25 22 o 6.6029  2.7715 50.463     597.015   -477.2597  910.796   448.023    790.531   7.0549  3.1771 8.6139  3.3355 -1.559000      4.606464  
1 1 1 9   -24 0  o 67.311  3.8124 43889.46   4935.56   43889.46   4935.56   0.0000     0.0000    67.311  3.8124 ?       ?      0.000000       3.812424  
1 1 1 9   -24 1  o 27.784  2.3028 7505.36    1224.52   6402.67    1757.73   8545.15    1706.86   25.488  3.6772 29.594  3.0293 -4.105345      4.764229  
1 1 1 9   -24 2  o 13.676  2.8367 1873.40    724.620   1337.36    981.691   2515.06    1074.06   11.903  3.7919 15.825  3.5964 -3.921821      5.226173  
1 1 1 9   -24 3  o 9.7221  3.0350 903.400    631.890   1242.23    869.894   524.898    919.415   11.402  3.5613 9.2999  3.5982 2.102057       5.062611  
1 1 1 9   -24 4  o 31.313  2.3198 9519.51    1392.87   9520.31    1994.33   9518.75    1946.18   31.219  3.3607 31.226  3.2760 -0.6414413E-02 4.693255  
1 1 1 9   -24 5  o 62.895  2.6228 38263.38   3178.74   35900.13   4576.01   40467.19   4418.94   60.849  3.9149 64.639  3.5536 -3.790577      5.287163  
1 1 1 9   -24 6  o 74.716  2.7887 53979.35   4016.79   56303.39   5760.06   51779.27   5604.35   76.259  3.9243 73.120  3.9839 3.139648       5.592110  
1 1 1 9   -24 7  o 15.274  2.8773 2326.98    817.606   2382.16    1207.81   2280.31    1110.81   15.424  4.0161 15.077  3.8131 0.3467922      5.537956  
1 1 1 9   -24 8  o 51.588  2.4746 25756.60   2458.15   26047.45   3529.86   25482.75   3425.20   51.816  3.5489 51.254  3.4811 0.5627708      4.971183  
1 1 1 9   -24 9  o 42.858  2.0205 17775.82   1667.59   20257.17   2890.84   16538.35   2041.49   45.684  3.2989 41.305  2.5720 4.378269       4.183058  
1 1 1 9   -24 10 o 58.754  2.5542 33395.96   2891.24   33330.53   4133.11   33458.65   4045.94   58.637  3.6682 58.756  3.5827 -0.1183128     5.127530  
1 1 1 9   -24 11 o 102.290 3.2811 101137.50  6473.31   106322.20  9236.96   96133.57   9074.47   104.833 4.5735 99.667  4.7281 5.166733       6.578081  
1 1 1 9   -24 12 o 49.623  2.4513 23835.12   2341.84   27310.36   3340.57   20476.84   3283.87   53.081  3.2747 45.898  3.7371 7.182659       4.968834  
1 1 1 9   -24 13 o 21.509  2.5836 4531.77    1051.74   5633.04    1492.64   3445.83    1482.20   23.925  3.3199 18.522  4.2360 5.402910       5.381960  
1 1 1 9   -24 14 o 26.874  2.4430 7031.33    1254.04   7215.92    1779.25   6849.12    1767.77   27.115  3.4778 26.395  3.5586 0.7201347      4.975774  
1 1 1 9   -24 15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -24 16 o 62.692  3.6684 38081.44   4421.98   0.0000     0.0000    38081.44   4421.98   ?       ?      62.692  3.6684 0.000000       3.668375  
1 1 1 9   -24 17 o 29.357  1.9475 8358.48    1097.88   8229.70    1347.27   8613.00    1894.14   29.093  2.4198 29.676  3.3643 -0.5825233     4.144158  
1 1 1 9   -24 18 o 66.516  2.6443 42789.41   3390.00   41961.58   4803.34   43610.95   4785.08   65.812  3.7954 67.102  3.7069 -1.290123      5.305295  
1 1 1 9   -24 19 o 60.499  2.1514 35386.61   2509.55   38368.40   3588.08   32531.14   3511.25   62.966  2.9590 57.958  3.1489 5.008759       4.320992  
1 1 1 9   -24 20 o 104.295 3.2963 105137.30  6630.92   108823.20  9393.49   101476.30  9361.67   106.060 4.5970 102.404 4.7467 3.656555       6.607846  
1 1 1 9   -24 21 o 28.988  2.4182 8170.75    1341.44   8395.85    1930.47   7960.57    1865.38   29.281  3.4820 28.504  3.4595 0.7773724      4.908381  
1 1 1 9   -24 22 o 7.8482  3.1008 319.365    694.688   492.998    1173.77   225.755    861.841   10.095  4.0171 8.3007  3.3922 1.794447       5.257817  
1 1 1 9   -24 23 o 22.407  2.5526 4910.86    1084.89   4233.98    1570.57   5528.57    1500.37   20.577  4.0963 23.690  3.3747 -3.113132      5.307395  
1 1 1 9   -23 0  o 81.586  2.8894 64354.40   4545.32   67024.83   6497.61   61795.34   6360.68   83.215  4.0554 79.891  4.1367 3.324478       5.792990  
1 1 1 9   -23 1  o 61.962  2.5952 37137.61   3098.60   35153.56   4448.80   39006.95   4318.29   60.214  3.8458 63.460  3.5376 -3.245140      5.225396  
1 1 1 9   -23 2  o 93.482  3.1121 84477.44   5610.65   81587.22   8005.56   87267.49   7865.61   91.809  4.5292 94.969  4.2998 -3.160370      6.245156  
1 1 1 9   -23 3  o 14.642  2.7051 2136.44    736.764   1619.29    1033.94   2669.92    1050.13   12.890  3.8555 16.321  3.4403 -3.431749      5.167258  
1 1 1 9   -23 4  o 88.393  3.0225 75534.20   5152.05   71795.13   7351.19   79143.72   7222.71   86.114  4.4353 90.438  4.1464 -4.324585      6.071625  
1 1 1 9   -23 5  o 17.603  2.6402 3058.53    869.860   2437.29    1249.14   3643.42    1212.04   15.606  4.0944 19.138  3.4041 -3.532681      5.324610  
1 1 1 9   -23 6  o 34.956  2.3726 11853.52   1592.18   11042.58   2299.59   12600.24   2206.65   33.625  3.5971 35.981  3.2093 -2.355438      4.820639  
1 1 1 9   -23 7  o 83.771  2.9385 67844.98   4746.57   68973.61   6779.07   66759.51   6648.18   84.414  4.1713 83.045  4.1586 1.368637       5.890146  
1 1 1 9   -23 8  o 68.174  2.6832 44947.79   3525.82   44785.38   5032.88   45104.32   4940.92   67.994  3.8485 68.242  3.7637 -0.2471924     5.382950  
1 1 1 9   -23 9  o 71.990  2.5898 50107.41   3594.60   56335.16   5464.29   45356.41   4772.67   76.291  3.7200 68.440  3.6239 7.850929       5.193322  
1 1 1 9   -23 10 o 114.460 3.5040 126622.60  7736.40   129003.50  10978.71  124274.20  10903.54  115.479 4.9342 113.336 4.9939 2.143059       7.020340  
1 1 1 9   -23 11 o 44.773  2.4137 19413.42   2079.34   18250.85   2977.79   20519.72   2904.82   43.327  3.5911 45.981  3.2931 -2.653984      4.872386  
1 1 1 9   -23 12 o 24.079  1.8964 5633.45    874.754   6769.20    1281.13   4641.48    1197.30   26.354  2.5490 21.729  2.9277 4.625326       3.881818  
1 1 1 9   -23 13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -23 14 o 42.933  3.2936 17903.27   2709.93   0.0000     0.0000    17903.27   2709.93   ?       ?      42.933  3.2936 0.000000       3.293560  
1 1 1 9   -23 15 o 72.433  2.5259 50722.80   3527.92   57093.27   4739.67   42808.40   5282.89   76.827  3.2015 66.455  4.1369 10.37279       5.231035  
1 1 1 9   -23 16 o 77.114  2.8051 57496.75   4170.54   52384.90   5897.55   62610.31   5898.53   73.537  4.1698 80.433  3.8081 -6.896439      5.647072  
1 1 1 9   -23 17 o 41.501  2.3801 16685.36   1899.56   16622.52   2695.58   16747.36   2677.28   41.350  3.4057 41.510  3.3687 -0.1590652     4.790282  
1 1 1 9   -23 18 o 45.024  1.8351 19607.15   1592.34   19952.35   2301.77   19290.32   2205.15   45.380  2.6378 44.622  2.5698 0.7578392      3.682648  
1 1 1 9   -23 19 o 72.528  2.5902 50858.02   3622.20   53579.69   5444.73   48697.04   4851.57   74.393  3.8024 70.926  3.5533 3.467010       5.204227  
1 1 1 9   -23 20 o 20.853  2.6562 4266.85    1045.45   5259.04    1518.40   3372.54    1441.57   23.074  3.5186 18.325  4.1679 4.749432       5.454583  
1 1 1 9   -23 21 o 27.102  2.4518 7150.55    1269.40   8707.81    1827.92   5699.99    1764.18   29.857  3.2211 23.982  3.9463 5.874998       5.094025  
1 1 1 9   -23 22 o 27.309  2.4396 7258.77    1273.08   6898.39    1832.90   7594.67    1769.58   26.474  3.6847 27.843  3.3587 -1.368748      4.985747  
1 1 1 9   -23 23 o 29.504  2.4148 8461.65    1363.87   9305.90    1961.77   7671.85    1897.44   30.863  3.3447 27.957  3.5977 2.906483       4.912300  
1 1 1 9   -23 24 o 12.626  3.9148 1529.22    1053.26   0.0000     0.0000    1529.22    1053.26   ?       ?      12.626  3.9148 0.000000       3.914769  
1 1 1 9   -22 0  o 34.101  2.2897 11279.30   1499.16   11693.90   2153.71   10889.58   2088.08   34.647  3.2569 33.422  3.2772 1.225658       4.620368  
1 1 1 9   -22 1  o 106.692 3.3568 110025.60  6907.82   111397.10  9848.14   108697.20  9691.99   107.302 4.7643 105.992 4.7469 1.310150       6.725467  
1 1 1 9   -22 2  o 58.707  2.5437 33341.89   2877.11   32228.23   4124.19   34397.73   4015.68   57.652  3.7241 59.582  3.5054 -1.929977      5.114386  
1 1 1 9   -22 3  o 39.735  2.3446 15298.63   1791.19   15260.43   2557.68   15335.40   2509.25   39.611  3.3757 39.715  3.3014 -0.1041260     4.721713  
1 1 1 9   -22 4  o 26.185  2.3746 6675.14    1187.78   6158.40    1703.89   7163.61    1656.64   24.993  3.6367 27.045  3.2361 -2.051559      4.868057  
1 1 1 9   -22 5  o 91.539  3.0862 81003.86   5448.00   78774.62   7787.88   83140.26   7624.00   90.211  4.4843 92.693  4.2705 -2.482117      6.192415  
1 1 1 9   -22 6  o 117.380 3.5659 133164.59  8073.92   144666.30  11497.83  121975.90  11340.28  122.303 4.8777 112.270 5.2448 10.03347       7.162457  
1 1 1 9   -22 7  o 27.772  2.4180 7504.20    1283.98   7122.13    1856.72   7854.37    1777.52   26.911  3.6681 28.328  3.3116 -1.417065      4.941820  
1 1 1 9   -22 8  o 75.684  2.7987 55386.73   4083.64   55540.20   5816.98   55237.59   5734.19   75.736  3.9912 75.531  3.9448 0.2047348      5.611684  
1 1 1 9   -22 9  o 63.872  2.4501 39451.14   3016.58   50135.36   4712.57   32034.28   3926.42   71.976  3.3999 57.488  3.5540 14.48780       4.918365  
1 1 1 9   -22 10 o 85.632  2.8859 70886.88   4765.67   67911.95   6594.11   74139.78   6895.33   83.764  4.0887 87.529  4.0905 -3.765205      5.783560  
1 1 1 9   -22 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -22 12 o 42.839  3.2928 17825.62   2703.28   0.0000     0.0000    17825.62   2703.28   ?       ?      42.839  3.2928 0.000000       3.292770  
1 1 1 9   -22 13 o 8.4437  2.6303 682.249    474.873   697.316    665.917   666.659    677.374   9.0041  3.1297 8.9270  3.1525 0.7706738E-01  4.442181  
1 1 1 9   -22 14 f 54.244  2.4449 28470.27   2554.58   28576.47   3619.67   28364.88   3605.82   54.290  3.4706 54.088  3.4704 0.2021713      4.907971  
1 1 1 9   -22 15 o 27.541  2.2405 7372.68    1181.36   6897.29    1670.98   7847.75    1670.41   26.517  3.3366 28.339  3.1028 -1.821548      4.556387  
1 1 1 9   -22 16 o 36.298  1.8583 12755.67   1298.29   15685.58   2416.85   11567.26   1539.23   40.182  3.1394 34.533  2.3215 5.648602       3.904528  
1 1 1 9   -22 17 o 68.524  2.4975 45400.04   3299.52   48402.36   5017.39   43112.30   4379.78   70.704  3.6873 66.732  3.4098 3.971886       5.022244  
1 1 1 9   -22 18 o 55.144  2.2317 29410.69   2371.75   31877.65   3804.87   27842.99   3033.13   57.353  3.4512 53.617  2.9405 3.735882       4.533990  
1 1 1 9   -22 19 o 31.322  2.0116 9512.24    1210.38   10778.69   2088.49   8871.74    1485.24   33.248  3.2960 30.202  2.5708 3.045471       4.180069  
1 1 1 9   -22 20 o 79.602  2.7511 61257.88   4222.86   65695.80   6216.50   57455.36   5754.29   82.391  3.9182 77.040  3.8801 5.350914       5.514308  
1 1 1 9   -22 21 o 57.381  2.2983 31844.53   2541.76   36880.29   4034.25   28529.71   3273.11   61.708  3.3984 54.266  3.1366 7.442146       4.624654  
1 1 1 9   -22 22 o 75.129  2.6667 54570.79   3863.04   63197.23   5757.70   47508.41   5209.65   80.816  3.6989 70.037  3.8667 10.77901       5.351045  
1 1 1 9   -22 23 o 18.535  2.5571 3380.29    890.974   5216.19    1439.33   2239.78    1134.46   23.003  3.3373 14.955  3.8913 8.048057       5.126382  
1 1 1 9   -22 24 o 17.756  2.6287 3110.47    874.213   4475.96    1390.76   2218.49    1124.05   21.249  3.5116 14.884  3.8737 6.365297       5.228452  
1 1 1 9   -22 25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -21 0  o 71.494  2.7081 49427.20   3732.39   56493.34   5350.31   42728.60   5209.30   76.402  3.6366 66.396  4.0824 10.00674       5.467213  
1 1 1 9   -21 1  o 11.375  2.7340 1299.80    593.112   2159.98    853.527   496.570    824.785   14.679  3.1078 8.8822  3.4156 5.796945       4.617853  
1 1 1 9   -21 2  o 24.748  2.3482 5967.42    1108.88   6419.62    1621.60   5570.25    1519.73   25.564  3.3663 23.777  3.4069 1.787313       4.789470  
1 1 1 9   -21 3  o 143.068 4.1012 197805.50  11319.68  202867.41  16083.35  192836.91  15934.59  144.831 5.7617 141.196 5.8564 3.635590       8.215540  
1 1 1 9   -21 4  o 48.544  2.4284 22811.52   2269.36   23282.96   3269.38   22373.18   3152.53   48.981  3.4789 48.014  3.4223 0.9673500      4.880089  
1 1 1 9   -21 5  o 51.126  2.4601 25297.97   2421.81   27002.71   3488.88   23712.69   3364.42   52.769  3.4423 49.428  3.5482 3.341179       4.943595  
1 1 1 9   -21 6  o 150.970 4.2758 220257.30  12453.63  227791.80  17689.51  212853.30  17535.67  153.476 5.9797 148.344 6.1343 5.131989       8.566542  
1 1 1 9   -21 7  o 6.5726  2.7431 72.019     579.819   -114.9738  864.886   224.665    781.428   7.5316  3.2532 7.9564  3.2382 -0.4248476     4.590118  
1 1 1 9   -21 8  o 68.704  2.6901 45648.23   3562.31   48129.11   5077.74   43243.77   4998.92   70.501  3.7429 66.808  3.8914 3.692924       5.399269  
1 1 1 9   -21 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -21 10 o 40.145  2.4275 15618.65   1873.17   0.0000     0.0000    15618.65   1873.17   ?       ?      40.145  2.4275 0.000000       2.427459  
1 1 1 9   -21 11 o 27.949  1.3844 7561.27    744.900   7738.91    1052.10   7382.71    1054.80   28.243  1.9407 27.579  1.9939 0.6645699      2.782447  
1 1 1 9   -21 12 o 55.695  3.5088 30071.06   3754.82   30071.06   3754.82   0.0000     0.0000    55.695  3.5088 ?       ?      0.000000       3.508792  
1 1 1 9   -21 13 o 31.949  2.2487 9905.31    1378.58   10177.31   1951.37   9634.29    1947.84   32.310  3.1680 31.419  3.2574 0.8914547      4.543900  
1 1 1 9   -21 14 o 101.729 3.2358 100029.20  6348.89   97326.48   8984.31   102725.10  8973.07   100.288 4.6515 103.044 4.5201 -2.755577      6.485949  
1 1 1 9   -21 15 o 26.110  1.7337 6612.09    869.252   5999.76    1024.84   8182.06    1641.01   24.833  2.1584 28.957  2.9768 -4.123453      3.676969  
1 1 1 9   -21 16 o 44.826  2.3383 19455.13   2017.23   19951.85   2858.58   18962.41   2847.05   45.337  3.2872 44.187  3.3616 1.150120       4.701701  
1 1 1 9   -21 17 o 64.788  2.4054 40587.29   3004.46   40934.84   4639.73   40336.32   3942.75   65.004  3.7113 64.554  3.1723 0.4497910      4.882388  
1 1 1 9   -21 18 o 17.974  2.5848 3183.67    871.474   3282.78    1371.41   3116.54    1128.66   18.083  4.0301 17.664  3.4323 0.4190025      5.293675  
1 1 1 9   -21 19 o 14.055  3.0832 1982.47    813.812   2067.27    1219.16   1914.31    1092.96   14.471  4.1484 13.896  3.9093 0.5743999      5.700169  
1 1 1 9   -21 20 o 34.906  1.9845 11803.57   1332.27   12206.58   2291.44   11597.76   1637.49   35.392  3.3941 34.569  2.4691 0.8237038      4.197135  
1 1 1 9   -21 21 o 59.774  2.3545 34554.14   2712.59   41248.70   4260.70   29991.16   3517.59   65.271  3.3918 55.634  3.2886 9.637032       4.724321  
1 1 1 9   -21 22 o 23.437  2.2391 5352.50    1001.15   7235.55    1679.58   4314.72    1246.87   27.179  3.2653 20.900  3.1902 6.278925       4.565005  
1 1 1 9   -21 23 o 27.485  2.1130 7337.29    1112.96   9081.26    1449.39   4831.27    1737.42   30.567  2.4765 21.996  4.2438 8.570776       4.913530  
1 1 1 9   -21 24 o 15.847  2.9275 2502.47    862.919   3491.63    1237.97   1567.69    1203.46   18.706  3.5569 12.970  4.2048 5.735638       5.507448  
1 1 1 9   -21 25 o 18.161  2.6311 3251.29    895.972   4002.31    1246.02   2447.22    1289.28   20.093  3.3275 15.652  4.1846 4.440669       5.346334  
1 1 1 9   -20 0  o 139.857 4.0267 189028.80  10864.61  200899.30  15450.79  177418.70  15280.37  144.134 5.5612 135.423 5.8565 8.710419       8.076246  
1 1 1 9   -20 1  o 98.758  3.2018 94275.74   6098.52   93026.81   8691.98   95486.70   8558.77   98.045  4.6034 99.342  4.4726 -1.296631      6.418392  
1 1 1 9   -20 2  o 48.040  2.3997 22340.21   2219.25   23871.95   3183.19   20891.58   3095.63   49.609  3.3421 46.384  3.4812 3.225269       4.825797  
1 1 1 9   -20 3  o 70.414  2.7065 47947.04   3673.61   50916.82   5270.35   45140.68   5123.31   72.517  3.7763 68.261  3.9026 4.256035       5.430567  
1 1 1 9   -20 4  o 94.640  3.1220 86580.58   5698.28   90412.68   8145.62   82907.99   7974.27   96.665  4.3747 92.553  4.4746 4.112083       6.257850  
1 1 1 9   -20 5  o 103.277 3.2856 103096.60  6544.81   107998.30  9344.21   98376.24   9169.79   105.657 4.5904 100.825 4.7225 4.831932       6.585855  
1 1 1 9   -20 6  o 148.969 4.2352 214459.30  12171.94  212016.70  17289.27  216859.70  17139.15  148.055 6.0596 149.744 5.9385 -1.689087      8.484338  
1 1 1 9   -20 7  o 66.710  3.2432 43073.52   4165.81   43073.52   4165.81   0.0000     0.0000    66.710  3.2432 ?       ?      0.000000       3.243246  
1 1 1 9   -20 8  o 21.734  3.5847 4682.25    1452.23   0.0000     0.0000    4682.25    1452.23   ?       ?      21.734  3.5847 0.000000       3.584726  
1 1 1 9   -20 9  o 57.339  2.5267 31808.84   2791.08   42327.11   4011.67   21940.69   3885.71   66.133  3.1501 47.475  4.2842 18.65796       5.317677  
1 1 1 9   -20 10 o 55.817  2.4695 30142.75   2655.39   32153.03   3767.12   28157.54   3743.56   57.604  3.4014 53.879  3.6188 3.725285       4.966407  
1 1 1 9   -20 11 o 92.230  3.0613 82229.17   5445.06   74029.60   7710.49   90386.32   7690.51   87.439  4.5821 96.662  4.1293 -9.222519      6.168161  
1 1 1 9   -20 12 o 60.111  2.5254 34952.46   2925.09   33516.91   4142.14   36380.49   4131.29   58.802  3.6658 61.281  3.5055 -2.479195      5.072131  
1 1 1 9   -20 13 o 82.146  2.8741 65238.14   4552.54   63166.73   6442.39   67304.27   6434.16   80.774  4.1438 83.391  4.0070 -2.616905      5.764255  
1 1 1 9   -20 14 o 110.957 3.4165 118992.00  7312.28   109746.30  10342.37  128233.30  10339.88  106.490 5.0433 115.145 4.6595 -8.655106      6.866301  
1 1 1 9   -20 15 o 36.978  2.2765 13253.50   1617.85   12638.74   2291.93   13864.06   2284.06   36.025  3.3321 37.760  3.1612 -1.734867      4.593032  
1 1 1 9   -20 16 o 37.066  1.7934 13297.53   1279.98   13945.99   1556.38   11942.36   2249.94   37.944  2.1325 35.006  3.3697 2.937737       3.987812  
1 1 1 9   -20 17 o 92.906  3.0753 83437.22   5510.10   100229.90  7815.27   66839.28   7769.83   101.804 3.9828 83.056  4.8654 18.74820       6.287636  
1 1 1 9   -20 18 o 37.222  1.7592 13407.91   1260.99   14354.79   1829.80   12551.49   1740.20   38.477  2.4756 35.965  2.5214 2.511772       3.533596  
1 1 1 9   -20 19 o 63.096  2.3737 38496.07   2887.24   39592.15   4482.01   37718.59   3774.82   63.929  3.6454 62.421  3.1415 1.508587       4.812282  
1 1 1 9   -20 20 o 41.109  2.3852 16373.50   1885.51   15467.83   2682.89   17257.40   2650.43   39.868  3.5207 42.148  3.2821 -2.279495      4.813217  
1 1 1 9   -20 21 o 75.949  2.7871 55773.38   4080.95   58827.35   5778.33   52734.18   5764.37   77.958  3.8500 73.789  4.0608 4.169380       5.595735  
1 1 1 9   -20 22 o 26.057  2.1928 6602.47    1093.21   5907.69    1413.78   7635.67    1724.03   24.547  3.0478 27.931  3.2572 -3.384813      4.460762  
1 1 1 9   -20 23 o 60.665  2.3326 35588.67   2727.65   35596.95   3571.51   35577.09   4225.35   60.639  3.0597 60.591  3.6276 0.4829407E-01  4.745616  
1 1 1 9   -20 24 o 22.407  2.3198 4899.90    989.310   4936.01    1316.70   4853.09    1499.18   22.393  3.1301 22.130  3.6340 0.2631397      4.796201  
1 1 1 9   -20 25 o 31.356  1.7794 9524.46    1073.07   11362.98   1578.58   7945.10    1463.09   34.220  2.4040 28.559  2.6843 5.660976       3.603387  
1 1 1 9   -20 26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -19 0  o 33.193  2.2925 10689.63   1460.53   13238.98   2104.05   8318.87    2029.01   36.908  2.9772 29.119  3.6909 7.788900       4.741968  
1 1 1 9   -19 1  o 176.973 4.8414 302648.41  16530.95  327494.91  23447.10  278091.50  23310.11  184.044 6.6076 169.555 7.1347 14.48975       9.724409  
1 1 1 9   -19 2  f 126.813 3.7489 155421.00  9171.07   167023.20  13027.23  144020.91  12913.22  131.418 5.1429 122.004 5.4947 9.414749       7.526046  
1 1 1 9   -19 3  o 125.762 3.7264 152855.00  9040.40   165122.41  12860.71  140872.09  12710.74  130.669 5.1062 120.661 5.4690 10.00773       7.482181  
1 1 1 9   -19 4  o 241.973 6.3185 565758.69  29501.08  629918.12  41821.77  502214.91  41620.61  255.271 8.4953 227.861 9.4789 27.41048       12.72868  
1 1 1 9   -19 5  o 94.472  4.4748 86373.80   8140.80   86373.80   8140.80   0.0000     0.0000    94.472  4.4748 ?       ?      0.000000       4.474753  
1 1 1 9   -19 6  o 73.929  3.8719 52919.44   5508.74   0.0000     0.0000    52919.44   5508.74   ?       ?      73.929  3.8719 0.000000       3.871917  
1 1 1 9   -19 7  o 155.863 4.3555 234758.91  13097.29  274653.41  18584.32  195391.91  18461.03  168.555 5.7175 142.090 6.7469 26.46521       8.843640  
1 1 1 9   -19 8  f 57.089  2.4870 31529.78   2735.29   27517.33   3891.09   35449.54   3845.89   53.247  3.8091 60.500  3.3042 -7.253494      5.042501  
1 1 1 9   -19 9  o 17.901  1.8213 3126.20    620.875   3208.77    749.473   2945.57    1108.48   18.097  2.1888 17.158  3.4648 0.9396591      4.098257  
1 1 1 9   -19 10 o 57.842  2.4937 32366.78   2779.11   32465.87   3942.20   32268.87   3918.42   57.876  3.5440 57.700  3.5334 0.1758728      5.004476  
1 1 1 9   -19 11 o 87.014  2.9620 73194.66   4970.15   70116.49   7038.00   76256.88   7019.75   85.105  4.2960 88.772  4.1058 -3.666428      5.942496  
1 1 1 9   -19 12 o 52.972  1.8544 27128.27   1894.16   25513.56   2675.86   28749.96   2681.65   51.331  2.7089 54.506  2.5547 -3.174492      3.723524  
1 1 1 9   -19 13 o 35.311  1.7821 12070.53   1211.32   11503.37   1448.90   13387.21   2207.63   34.446  2.1894 37.104  3.1094 -2.658543      3.802895  
1 1 1 9   -19 14 o 122.887 3.6586 145948.41  8672.89   138746.09  12262.98  153156.20  12267.66  119.752 5.3158 125.840 5.0583 -6.087372      7.337811  
1 1 1 9   -19 15 o 106.354 3.3230 109326.80  6816.71   112501.90  9639.49   106150.70  9641.07   107.840 4.6394 104.739 4.7789 3.100288       6.660511  
1 1 1 9   -19 16 o 90.140  3.0140 78545.95   5239.46   79267.36   7410.30   77824.77   7409.14   90.504  4.2516 89.673  4.2908 0.8310318      6.040454  
1 1 1 9   -19 17 o 47.297  2.3649 21654.99   2153.24   23533.13   3052.67   19795.28   3037.66   49.262  3.2265 45.141  3.5121 4.120888       4.769214  
1 1 1 9   -19 18 o 89.938  2.9850 78192.60   5177.44   92887.67   7463.08   64558.47   7188.63   98.000  3.9514 81.638  4.5779 16.36158       6.047375  
1 1 1 9   -19 19 o 60.795  2.5657 35752.43   3005.57   39131.53   4258.81   32399.55   4242.26   63.564  3.4826 57.799  3.8220 5.764961       5.170731  
1 1 1 9   -19 20 o 67.268  2.6540 43762.13   3441.01   42396.95   4869.83   45123.38   4862.83   66.152  3.8283 68.259  3.7028 -2.107712      5.325978  
1 1 1 9   -19 21 o 22.033  2.3819 4742.35    997.421   5249.78    1338.54   4108.84    1495.63   23.114  3.0749 20.279  3.9610 2.834412       5.014462  
1 1 1 9   -19 22 o 52.192  2.1950 26349.19   2207.42   25055.75   2831.67   28352.74   3524.28   50.857  2.8951 54.081  3.3915 -3.224014      4.459087  
1 1 1 9   -19 23 o 52.468  1.9631 26619.74   1985.64   28615.50   2843.97   24721.54   2773.59   54.370  2.7172 50.518  2.8545 3.852028       3.940986  
1 1 1 9   -19 24 o 20.351  2.4478 4056.93    942.745   4670.02    1279.76   3329.46    1394.04   21.769  3.1344 18.210  4.0668 3.558353       5.134502  
1 1 1 9   -19 25 o 64.639  2.3878 40400.45   2975.66   44146.79   3933.94   35390.59   4549.23   67.548  3.0233 60.413  3.9204 7.135254       4.950750  
1 1 1 9   -19 26 o 13.697  3.1424 1884.55    813.540   2345.94    1192.06   1482.30    1113.04   15.307  3.9918 12.571  4.0411 2.735646       5.680227  
1 1 1 9   -18 0  o 178.954 6.9656 309697.59  24026.80  309697.59  24026.80  0.0000     0.0000    178.954 6.9656 ?       ?      0.000000       6.965562  
1 1 1 9   -18 1  o 27.619  2.3005 7416.78    1215.89   8071.19    1745.11   6799.40    1695.04   28.734  3.1990 26.316  3.4158 2.418222       4.679922  
1 1 1 9   -18 2  o 44.316  2.3662 19017.71   2017.78   21221.01   2887.14   16913.98   2821.14   46.769  3.2161 41.703  3.5362 5.066074       4.779971  
1 1 1 9   -18 3  o 60.735  3.6916 35750.00   4309.46   35750.00   4309.46   0.0000     0.0000    60.735  3.6916 ?       ?      0.000000       3.691576  
1 1 1 9   -18 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -18 5  o 24.673  2.3616 5932.19    1111.55   6302.59    1696.17   5653.38    1471.59   25.299  3.5709 23.976  3.2627 1.322386       4.836981  
1 1 1 9   -18 6  o 94.581  4.4305 86568.45   8070.00   86568.45   8070.00   0.0000     0.0000    94.581  4.4305 ?       ?      0.000000       4.430454  
1 1 1 9   -18 7  o 42.417  2.3051 17424.61   1881.17   20067.04   2685.77   14879.81   2635.68   45.483  3.0757 39.096  3.5288 6.386784       4.681061  
1 1 1 9   -18 8  o 26.106  2.2304 6628.87    1113.74   8382.32    1588.47   4933.39    1561.99   29.326  2.8403 22.298  3.7609 7.027988       4.712941  
1 1 1 9   -18 9  o 100.582 3.2103 97787.84   6227.87   99850.80   8833.84   95749.28   8781.46   101.589 4.5140 99.473  4.5835 2.115730       6.433076  
1 1 1 9   -18 10 o 118.425 5.0637 135668.91  11554.23  135668.91  11554.23  0.0000     0.0000    118.425 5.0637 ?       ?      0.000000       5.063742  
1 1 1 9   -18 11 o 248.648 6.9961 597467.62  33561.54  553603.31  52398.36  627981.12  43702.64  239.171 11.377 254.864 8.8927 -15.69331      14.44007  
1 1 1 9   -18 12 o 87.715  2.9704 74377.95   5024.49   79672.62   7110.63   69097.94   7100.79   90.744  4.0679 84.480  4.3672 6.264313       5.968219  
1 1 1 9   -18 13 o 125.497 3.8120 152217.50  9227.97   170891.59  12613.02  130708.70  13536.51  132.942 4.9213 116.189 6.0536 16.75362       7.801595  
1 1 1 9   -18 14 o 60.320  2.2528 35183.14   2619.68   34719.31   3383.17   35877.68   4139.93   59.892  2.9339 60.853  3.5380 -0.9611473     4.596265  
1 1 1 9   -18 15 o 91.884  3.0448 81611.96   5395.49   81880.85   7626.26   81342.48   7634.49   91.985  4.3050 91.680  4.3241 0.3044586      6.101731  
1 1 1 9   -18 16 f 100.519 3.2081 97665.22   6219.76   98239.11   8792.92   97090.50   8799.22   100.764 4.5301 100.170 4.5605 0.5933685      6.428120  
1 1 1 9   -18 17 f 103.216 3.2846 102975.70  6538.92   105742.10  9173.00   100117.70  9323.71   104.547 4.5542 101.714 4.7598 2.833252       6.587568  
1 1 1 9   -18 18 o 89.261  2.9971 77021.56   5159.12   82381.86   7294.67   71657.06   7297.53   92.276  4.1037 86.032  4.4069 6.243484       6.021739  
1 1 1 9   -18 19 o 21.728  2.5888 4623.24    1064.94   5679.83    1554.04   3687.78    1462.25   24.008  3.4508 19.179  4.0737 4.828783       5.338857  
1 1 1 9   -18 20 o 67.897  2.6612 44582.98   3482.76   42667.77   4926.85   46495.89   4923.90   66.362  3.8610 69.293  3.6928 -2.931839      5.342706  
1 1 1 9   -18 21 o 92.534  3.0156 82767.95   5381.78   80710.80   7618.88   84816.59   7603.11   91.323  4.3323 93.627  4.2158 -2.304405      6.044993  
1 1 1 9   -18 22 o 144.009 4.3213 200433.20  12004.56  198654.50  17943.26  201874.30  16151.74  143.286 6.5013 144.474 5.8007 -1.188736      8.712959  
1 1 1 9   -18 23 o 36.576  2.0182 12957.10   1420.07   12924.27   1785.60   13013.59   2342.45   36.496  2.5495 36.558  3.3553 -0.6148911E-01 4.213987  
1 1 1 9   -18 24 f 26.031  2.1488 6587.63    1070.63   7638.33    1392.53   5068.65    1674.34   28.005  2.6047 22.577  3.9857 5.427107       4.761343  
1 1 1 9   -18 25 o 11.258  3.2787 1245.97    755.997   1834.59    1095.90   711.525    1044.25   13.645  3.9398 10.210  3.8632 3.434834       5.517809  
1 1 1 9   -18 26 o 59.558  2.5531 34314.20   2929.70   38999.89   4154.06   29677.12   4132.46   63.461  3.4019 55.301  3.8943 8.159771       5.170934  
1 1 1 9   -17 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -17 1  o 135.075 3.9284 176325.50  10236.62  195091.41  14517.12  157766.80  14436.76  142.042 5.3015 127.688 5.8702 14.35419       7.909806  
1 1 1 9   -17 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -17 3  o 19.658  3.2090 3828.60    1176.27   0.0000     0.0000    3828.60    1176.27   ?       ?      19.658  3.2090 0.000000       3.208978  
1 1 1 9   -17 4  o 66.016  3.7708 42219.27   4787.39   42219.27   4787.39   0.0000     0.0000    66.016  3.7708 ?       ?      0.000000       3.770776  
1 1 1 9   -17 5  o 66.353  2.6267 42578.99   3359.22   42926.79   4797.76   42244.52   4704.91   66.570  3.7470 66.039  3.7039 0.5303955      5.268714  
1 1 1 9   -17 6  o 97.858  3.1707 92566.05   5984.17   86406.02   8505.05   98605.45   8421.36   94.480  4.6758 100.961 4.3292 -6.480316      6.372250  
1 1 1 9   -17 7  o 63.980  2.5766 39590.28   3177.07   38225.36   4521.35   40921.55   4465.28   62.807  3.7446 65.001  3.5708 -2.194656      5.174272  
1 1 1 9   -17 8  o 116.648 3.6153 131514.30  8134.34   133358.20  11831.14  129861.30  11202.02  117.403 5.2313 115.860 5.0184 1.543137       7.249191  
1 1 1 9   -17 9  o 145.958 4.3313 205890.80  12195.27  219240.20  16417.85  189458.41  18215.30  150.575 5.6559 139.911 6.7615 10.66486       8.815199  
1 1 1 9   -17 10 o 94.095  3.0482 85583.63   5531.88   91886.90   7768.61   79099.84   7879.08   97.462  4.1368 90.395  4.5278 7.067299       6.133045  
1 1 1 9   -17 11 o 109.765 3.4415 116454.30  7286.32   122723.50  10140.86  109763.70  10476.16  112.640 4.6719 106.495 5.1087 6.144218       6.922854  
1 1 1 9   -17 12 o 114.274 3.4804 126210.00  7671.81   121379.20  10853.58  131033.70  10845.59  112.004 5.0306 116.390 4.8356 -4.386139      6.977831  
1 1 1 9   -17 13 o 99.524  3.1880 95741.86   6119.49   87491.09   8650.13   104008.40  8658.40   95.071  4.7262 103.695 4.3332 -8.623886      6.411990  
1 1 1 9   -17 14 o 72.893  2.4069 51362.53   3383.59   48392.17   4780.06   54345.49   4790.19   70.705  3.5117 74.947  3.3177 -4.242020      4.831067  
1 1 1 9   -17 15 o 65.094  2.5916 40979.17   3251.33   42117.02   4593.83   39837.10   4602.33   65.944  3.6211 64.122  3.7327 1.821632       5.200498  
1 1 1 9   -17 16 o 77.023  2.7811 57359.64   4130.07   56205.92   5836.87   58516.47   5844.75   76.190  3.9807 77.749  3.9051 -1.558289      5.576392  
1 1 1 9   -17 17 o 44.497  1.9455 19155.77   1667.85   21086.80   2872.18   18173.36   2048.64   46.621  3.2097 43.313  2.4593 3.307636       4.043515  
1 1 1 9   -17 18 o 64.727  2.5867 40519.59   3226.92   43863.87   4562.60   37172.52   4564.50   67.307  3.5224 61.927  3.8355 5.379959       5.207509  
1 1 1 9   -17 19 o 116.920 3.5429 132121.20  7990.48   156326.59  11306.57  107970.00  11293.94  127.154 4.6120 105.597 5.5577 21.55747       7.222108  
1 1 1 9   -17 20 o 55.769  2.1862 30078.63   2350.04   27250.49   3762.56   31887.60   3009.19   52.995  3.6996 57.401  2.7223 -4.406895      4.593273  
1 1 1 9   -17 21 o 95.679  3.1299 88491.45   5775.49   92483.70   8161.35   84486.60   8174.23   97.770  4.3332 93.429  4.5440 4.341377       6.278893  
1 1 1 9   -17 22 o 50.742  2.4501 24920.00   2393.81   22937.17   3390.29   26891.34   3380.44   48.602  3.6384 52.666  3.3408 -4.064217      4.939562  
1 1 1 9   -17 23 f 64.274  2.3789 39945.16   2947.72   38257.31   4551.49   41164.57   3868.67   62.832  3.7683 65.220  3.0802 -2.388062      4.867027  
1 1 1 9   -17 24 o 98.802  3.1899 94358.15   6078.58   106049.50  8593.73   82652.23   8599.08   104.712 4.2586 92.392  4.8362 12.32002       6.443924  
1 1 1 9   -17 25 o 31.662  2.3805 9734.89    1444.93   10683.14   2060.73   8817.81    2026.59   33.101  3.2661 30.008  3.5667 3.093439       4.836249  
1 1 1 9   -17 26 o 60.090  2.3218 34918.20   2689.33   37043.49   4215.75   33459.87   3492.18   61.836  3.5451 58.785  3.0869 3.051609       4.700715  
1 1 1 9   -17 27 f 31.643  2.0215 9707.95    1228.85   10481.73   1551.63   8405.99    2012.69   32.855  2.4634 29.280  3.6376 3.574764       4.393212  
1 1 1 9   -16 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -16 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -16 2  o 146.868 4.1796 208451.80  11842.73  231605.91  16781.14  185478.91  16715.36  154.771 5.6238 138.453 6.2677 16.31741       8.420873  
1 1 1 9   -16 3  o 246.222 6.4257 585798.50  30528.55  683596.00  43230.29  488509.59  43117.71  265.939 8.4280 224.704 9.9608 41.23512       13.04798  
1 1 1 9   -16 4  o 323.846 8.3080 1013360.00 51916.34  1042507.00 73488.41  984319.81  73353.35  328.374 11.607 319.055 11.926 9.319122       16.64149  
1 1 1 9   -16 5  o 80.379  2.8555 62463.92   4425.50   61306.34   6303.87   63588.83   6214.30   79.574  4.1161 81.053  3.9822 -1.478348      5.727154  
1 1 1 9   -16 6  o 180.396 4.9235 314468.81  17136.71  314691.09  24274.91  314248.00  24195.20  180.392 6.9812 180.266 6.9631 0.1265106      9.860150  
1 1 1 9   -16 7  o 154.311 4.3328 230111.30  12899.28  236844.09  18273.24  223423.91  18211.58  156.497 6.0576 151.985 6.2178 4.511719       8.680727  
1 1 1 9   -16 8  o 147.748 4.3579 210969.20  12420.99  231057.41  16705.76  186136.00  18574.30  154.588 5.6051 138.666 6.9583 15.92189       8.935035  
1 1 1 9   -16 9  o 66.820  2.6082 43178.86   3359.26   47091.95   4771.92   39334.59   4729.78   69.745  3.5546 63.708  3.8625 6.036999       5.249166  
1 1 1 9   -16 10 o 85.035  3.9120 69970.60   6407.06   69970.60   6407.06   0.0000     0.0000    85.035  3.9120 ?       ?      0.000000       3.911971  
1 1 1 9   -16 11 o 72.658  2.7033 51047.30   3786.60   49707.98   5367.29   52374.48   5342.92   71.643  3.8939 73.551  3.7741 -1.908249      5.422786  
1 1 1 9   -16 12 o 43.061  1.8519 17938.10   1536.41   16967.61   2688.61   18408.70   1872.22   41.784  3.3602 43.606  2.2306 -1.821724      4.033176  
1 1 1 9   -16 13 o 163.225 4.5273 257458.30  14257.35  242648.09  20158.49  272281.59  20167.39  158.384 6.6050 167.807 6.2340 -9.422897      9.082307  
1 1 1 9   -16 14 o 55.950  1.9347 30263.17   2087.34   28138.78   2945.88   32405.14   2958.05   53.908  2.8397 57.870  2.6539 -3.961918      3.886761  
1 1 1 9   -16 15 o 63.104  2.5614 38514.30   3115.03   39507.93   4398.31   37514.32   4412.35   63.865  3.5804 62.221  3.6886 1.643703       5.140532  
1 1 1 9   -16 16 o 70.553  2.5172 48125.72   3424.25   53255.66   5188.42   44166.91   4557.86   74.176  3.6330 67.540  3.5064 6.635384       5.049090  
1 1 1 9   -16 17 o 66.421  2.6127 42665.81   3344.84   46691.92   4725.27   38622.45   4735.39   69.448  3.5348 63.124  3.9036 6.324390       5.266222  
1 1 1 9   -16 18 o 37.575  1.8537 13666.14   1340.97   13018.40   1630.07   15022.22   2358.57   36.645  2.3152 39.318  3.1320 -2.673267      3.894850  
1 1 1 9   -16 19 o 56.786  2.1643 31182.25   2369.10   30486.81   3812.85   31619.57   3023.60   56.078  3.5387 57.158  2.7472 -1.079918      4.479927  
1 1 1 9   -16 20 o 59.716  2.5470 34495.59   2930.55   37333.30   4151.21   31676.38   4137.66   62.082  3.4763 57.151  3.7699 4.931240       5.128046  
1 1 1 9   -16 21 o 132.899 4.0181 170701.80  10300.74  181017.91  13969.53  158408.91  15249.35  136.816 5.2971 127.933 6.1906 8.882782       8.147537  
1 1 1 9   -16 22 o 26.853  2.4372 7020.14    1250.13   6450.10    1782.81   7571.57    1753.45   25.579  3.7179 27.803  3.3319 -2.224787      4.992398  
1 1 1 9   -16 23 o 48.676  2.4317 22935.28   2278.59   25741.89   3224.07   20134.43   3220.76   51.529  3.2565 45.514  3.6960 6.015640       4.925988  
1 1 1 9   -16 24 o 51.271  2.1499 25427.90   2124.00   26922.11   3452.69   24518.15   2694.09   52.692  3.4113 50.313  2.7835 2.379192       4.402858  
1 1 1 9   -16 25 o 65.131  2.6189 41028.23   3287.44   39197.75   4646.74   42862.49   4651.53   63.600  3.8006 66.526  3.6344 -2.926113      5.258592  
1 1 1 9   -16 26 o 13.504  3.1171 1831.91    796.443   1996.66    1151.81   1680.97    1102.49   14.201  4.0195 13.167  3.9909 1.034051       5.664219  
1 1 1 9   -16 27 o 42.838  2.3922 17775.28   1971.20   17535.86   2787.79   18014.67   2787.62   42.477  3.4275 43.061  3.3792 -0.5835571     4.813183  
1 1 1 9   -15 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -15 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -15 2  o 58.320  3.5766 32966.41   4008.93   32966.41   4008.93   0.0000     0.0000    58.320  3.5766 ?       ?      0.000000       3.576614  
1 1 1 9   -15 3  o 98.037  3.1838 92905.22   6019.90   93497.28   8546.37   92322.20   8480.85   98.297  4.5141 97.677  4.5081 0.6206894      6.379639  
1 1 1 9   -15 4  o 84.497  2.9277 69025.15   4770.23   75554.80   6790.91   62664.98   6702.20   88.367  3.9896 80.442  4.3302 7.924507       5.887919  
1 1 1 9   -15 5  o 249.856 9.2787 603639.38  44694.02  603639.38  44694.02  0.0000     0.0000    249.856 9.2787 ?       ?      0.000000       9.278657  
1 1 1 9   -15 6  o 60.532  2.5279 35442.34   2948.56   36781.89   4192.23   34130.97   4147.91   61.617  3.5379 59.342  3.6369 2.275528       5.073812  
1 1 1 9   -15 7  o 76.554  2.7715 56663.53   4090.74   61267.05   5805.77   52124.79   5764.79   79.565  3.7893 73.358  4.0853 6.206520       5.572105  
1 1 1 9   -15 8  o 36.747  2.2492 13087.74   1588.54   14053.91   2256.42   12138.31   2236.78   38.024  3.0996 35.299  3.3201 2.724888       4.542135  
1 1 1 9   -15 9  o 102.026 4.5908 100716.00  9022.17   100716.00  9022.17   0.0000     0.0000    102.026 4.5908 ?       ?      0.000000       4.590762  
1 1 1 9   -15 10 o 46.711  3.3070 21174.31   2963.91   0.0000     0.0000    21174.31   2963.91   ?       ?      46.711  3.3070 0.000000       3.306990  
1 1 1 9   -15 11 o 107.456 3.3369 111603.50  6916.29   110095.40  9795.17   113103.00  9767.12   106.672 4.7668 108.126 4.6886 -1.453514      6.686205  
1 1 1 9   -15 12 o 43.879  2.3128 18643.03   1952.91   21043.20   2768.44   16265.65   2755.27   46.580  3.0951 40.891  3.5234 5.688812       4.689750  
1 1 1 9   -15 13 o 126.343 3.7243 154270.30  9077.21   149356.59  12833.72  159189.20  12840.52  124.254 5.3609 128.292 5.1934 -4.039085      7.463940  
1 1 1 9   -15 14 o 103.150 3.3052 102845.40  6575.63   93350.26   9293.32   112365.20  9305.39   98.201  4.9160 107.781 4.4804 -9.580086      6.651346  
1 1 1 9   -15 15 o 57.290  2.4794 31752.37   2736.76   31856.19   3862.68   31647.71   3878.10   57.331  3.5055 57.140  3.5316 0.1902161      4.976049  
1 1 1 9   -15 16 o 93.512  3.0226 84526.09   5451.48   88433.10   7715.52   80631.15   7703.60   95.607  4.1889 91.275  4.3831 4.332413       6.062892  
1 1 1 9   -15 17 o 38.835  2.2920 14613.79   1711.31   15862.12   2421.99   13369.22   2418.32   40.410  3.1279 37.052  3.4182 3.357399       4.633296  
1 1 1 9   -15 18 o 111.597 3.4908 120372.40  7514.00   120350.90  10407.09  120395.70  10860.19  111.536 4.8431 111.548 5.0545 -0.1139832E-01 7.000224  
1 1 1 9   -15 19 f 58.968  2.2282 33624.54   2532.92   33884.93   3260.79   33228.40   4021.95   59.169  2.8621 58.553  3.5738 0.6164780      4.578637  
1 1 1 9   -15 20 o 57.855  3.5773 32444.53   3977.36   32444.53   3977.36   0.0000     0.0000    57.855  3.5773 ?       ?      0.000000       3.577275  
1 1 1 9   -15 21 o 77.882  2.8125 58645.92   4223.16   57943.90   5958.78   59354.42   5986.20   77.361  4.0021 78.301  3.9717 -0.9399719     5.638318  
1 1 1 9   -15 22 o 80.593  2.7439 62790.71   4264.42   59810.29   6246.14   65392.85   5836.31   78.594  4.1297 82.211  3.6854 -3.616890      5.535037  
1 1 1 9   -15 23 o 38.217  2.3712 14157.61   1741.45   16939.13   2466.09   11390.97   2459.49   41.770  3.0787 34.136  3.7949 7.634373       4.886665  
1 1 1 9   -15 24 o 50.127  2.0952 24305.73   2023.84   26168.22   2568.81   21257.69   3286.20   51.995  2.5662 46.777  3.6671 5.218189       4.475791  
1 1 1 9   -15 25 o 85.146  2.8694 70083.95   4711.51   70672.61   6508.44   69435.79   6829.28   85.460  3.9543 84.696  4.1883 0.7639618      5.760004  
1 1 1 9   -15 26 f 22.301  2.5407 4864.46    1074.71   5496.03    1537.05   4260.36    1503.26   23.605  3.4756 20.665  3.9099 2.940117       5.231390  
1 1 1 9   -15 27 o 30.651  2.3914 9127.10    1404.38   8697.42    1989.19   9554.10    1983.01   29.805  3.5240 31.278  3.3342 -1.473671      4.851348  
1 1 1 9   -14 0  o 43.159  3.3084 18092.13   2736.51   0.0000     0.0000    18092.13   2736.51   ?       ?      43.159  3.3084 0.000000       3.308408  
1 1 1 9   -14 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -14 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -14 3  o 190.899 5.1670 352148.31  19031.47  383261.69  26940.96  321156.50  26888.25  199.103 7.0175 182.211 7.6582 16.89192       10.38720  
1 1 1 9   -14 4  o 132.241 3.9696 169014.20  10126.36  193675.80  13822.74  140447.41  14876.96  141.534 5.0653 120.432 6.4197 21.10201       8.177409  
1 1 1 9   -14 5  o 140.974 4.2113 192072.20  11452.53  205729.80  15500.75  175655.00  16994.81  145.861 5.5127 134.715 6.5520 11.14543       8.562643  
1 1 1 9   -14 6  o 234.722 6.1770 532363.88  27975.82  559040.31  39590.46  505759.31  39537.18  240.463 8.5389 228.685 8.9698 11.77757       12.38425  
1 1 1 9   -14 7  o 81.528  2.8598 64260.31   4495.72   58231.82   6370.49   70241.41   6345.40   77.539  4.2707 85.202  3.8665 -7.662621      5.760947  
1 1 1 9   -14 8  o 60.049  2.2679 34868.17   2625.27   31766.22   3384.88   39550.93   4158.89   57.274  3.0715 63.910  3.3816 -6.636143      4.568287  
1 1 1 9   -14 9  o 243.683 6.3871 573786.12  30032.15  572638.62  42486.59  574931.88  42457.17  243.355 9.0561 243.843 9.0315 -0.4884033     12.78989  
1 1 1 9   -14 10 o 51.781  3.3900 26001.88   3371.37   0.0000     0.0000    26001.88   3371.37   ?       ?      51.781  3.3900 0.000000       3.389985  
1 1 1 9   -14 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -14 12 o 109.850 3.3833 116631.00  7169.02   110096.60  10145.35  123147.80  10131.70  106.665 4.9385 112.835 4.6596 -6.169846      6.789721  
1 1 1 9   -14 13 o 57.005  3.4991 31496.65   3833.52   0.0000     0.0000    31496.65   3833.52   ?       ?      57.005  3.4991 0.000000       3.499053  
1 1 1 9   -14 14 o 39.368  3.2361 15066.54   2438.64   15066.54   2438.64   0.0000     0.0000    39.368  3.2361 ?       ?      0.000000       3.236098  
1 1 1 9   -14 15 o 106.607 3.3222 109847.40  6831.30   107878.40  9644.45   111830.00  9677.47   105.592 4.7416 107.515 4.6720 -1.923370      6.656600  
1 1 1 9   -14 16 f 68.998  2.6481 46037.61   3522.09   46933.88   4965.62   45130.16   4996.50   69.619  3.7067 68.259  3.8054 1.360176       5.312284  
1 1 1 9   -14 17 o 119.291 3.6800 137538.80  8467.64   139469.30  11623.63  135355.80  12360.39  120.077 5.0236 118.272 5.4260 1.804939       7.394435  
1 1 1 9   -14 18 o 50.352  2.3956 24536.96   2322.80   26480.65   3275.95   22571.82   3293.98   52.266  3.2618 48.217  3.5626 4.049030       4.830277  
1 1 1 9   -14 19 o 56.898  3.4985 31379.00   3825.61   31379.00   3825.61   0.0000     0.0000    56.898  3.4985 ?       ?      0.000000       3.498452  
1 1 1 9   -14 20 o 77.755  2.7910 58453.58   4184.13   58823.55   5899.45   58079.12   5935.23   77.951  3.9315 77.453  3.9814 0.4986267      5.595368  
1 1 1 9   -14 21 o 59.697  2.3241 34464.10   2674.30   32049.79   3474.52   37973.35   4188.95   57.526  3.1394 62.614  3.4779 -5.087513      4.685241  
1 1 1 9   -14 22 o 85.603  2.8839 70839.05   4760.81   64235.84   6570.22   78138.86   6908.08   81.454  4.1908 89.868  3.9903 -8.413750      5.786657  
1 1 1 9   -14 23 o 25.345  2.4587 6261.17    1188.33   6332.42    1689.02   6191.33    1672.21   25.363  3.5450 25.073  3.5529 0.2906036      5.018963  
1 1 1 9   -14 24 o 81.123  2.8646 63625.68   4480.86   59203.89   6316.99   68103.63   6356.98   78.190  4.1988 83.890  3.9348 -5.699814      5.754377  
1 1 1 9   -14 25 o 56.225  2.5038 30585.70   2711.88   31817.91   3828.05   29344.28   3842.34   57.298  3.4758 55.007  3.6374 2.291302       5.031132  
1 1 1 9   -14 26 o 67.120  2.6490 43569.12   3427.01   45782.87   4835.85   41335.70   4857.28   68.760  3.6548 65.313  3.8682 3.447075       5.321731  
1 1 1 9   -14 27 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -13 0  o 249.521 6.5433 601607.19  31503.54  589819.81  44568.46  613377.81  44537.02  246.972 9.3613 251.870 9.1715 -4.897812      13.10537  
1 1 1 9   -13 1  o 45.662  3.3407 20240.98   2925.55   0.0000     0.0000    20240.98   2925.55   ?       ?      45.662  3.3407 0.000000       3.340700  
1 1 1 9   -13 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -13 3  o 156.203 6.2282 235976.30  18750.40  235976.30  18750.40  0.0000     0.0000    156.203 6.2282 ?       ?      0.000000       6.228208  
1 1 1 9   -13 4  o 31.173  2.2442 9431.86    1342.02   11316.78   1919.07   7627.87    1877.42   34.108  2.9422 27.879  3.5687 6.228582       4.625191  
1 1 1 9   -13 5  o 129.501 3.8092 162076.50  9516.16   168328.91  13484.34  155872.91  13431.57  131.926 5.3034 126.934 5.4922 4.991104       7.634837  
1 1 1 9   -13 6  o 63.473  3.0053 38989.31   3673.39   38989.31   3673.39   0.0000     0.0000    63.473  3.0053 ?       ?      0.000000       3.005290  
1 1 1 9   -13 7  o 83.953  3.8576 68200.87   6237.70   68200.87   6237.70   0.0000     0.0000    83.953  3.8576 ?       ?      0.000000       3.857625  
1 1 1 9   -13 8  o 222.107 8.3315 477020.00  35673.29  477020.00  35673.29  0.0000     0.0000    222.107 8.3315 ?       ?      0.000000       8.331454  
1 1 1 9   -13 9  f 222.960 8.3567 480686.59  35918.70  480686.59  35918.70  0.0000     0.0000    222.960 8.3567 ?       ?      0.000000       8.356683  
1 1 1 9   -13 10 o 32.658  3.1820 10396.34   1981.45   10396.34   1981.45   0.0000     0.0000    32.658  3.1820 ?       ?      0.000000       3.182012  
1 1 1 9   -13 11 o 146.008 4.1428 206017.80  11669.80  204276.70  16512.94  207754.91  16494.26  145.329 5.8958 146.565 5.8390 -1.236343      8.297905  
1 1 1 9   -13 12 o 51.986  2.3941 26151.47   2397.14   23115.00   3394.22   29173.13   3385.93   48.792  3.6281 54.872  3.2092 -6.079792      4.843775  
1 1 1 9   -13 13 o 60.758  2.5137 35707.06   2943.14   36930.69   4162.11   34483.29   4162.35   61.744  3.5049 59.649  3.6305 2.095295       5.046288  
1 1 1 9   -13 14 o 169.507 4.6642 277653.91  15253.80  270582.19  21558.76  284743.19  21585.52  167.264 6.6876 171.598 6.5255 -4.334167      9.343726  
1 1 1 9   -13 15 o 91.388  4.1843 80814.35   7365.26   80814.35   7365.26   0.0000     0.0000    91.388  4.1843 ?       ?      0.000000       4.184300  
1 1 1 9   -13 16 o 69.392  2.6523 46563.86   3547.84   46426.91   4999.17   46702.83   5035.84   69.239  3.7527 69.444  3.7691 -0.2051468     5.318759  
1 1 1 9   -13 17 o 81.390  2.8489 64042.97   4470.98   60324.57   6299.00   67818.38   6347.11   78.931  4.1469 83.713  3.9370 -4.782028      5.718110  
1 1 1 9   -13 18 o 19.518  1.6724 3705.37    624.293   4099.09    909.994   3355.30    858.061   20.470  2.3442 18.477  2.4661 1.992420       3.402497  
1 1 1 9   -13 19 o 50.424  2.3966 24606.99   2327.15   28430.08   3278.75   20725.84   3303.55   54.170  3.1477 46.178  3.7362 7.991344       4.885446  
1 1 1 9   -13 20 o 58.065  2.4853 32615.44   2780.48   30789.78   3914.56   34474.38   3950.07   56.352  3.6161 59.652  3.4435 -3.299904      4.993376  
1 1 1 9   -13 21 o 39.695  1.8197 15247.04   1391.26   14804.61   2531.75   15438.45   1665.23   39.009  3.3945 39.927  2.1678 -0.9180222     4.027611  
1 1 1 9   -13 22 o 108.829 3.3739 114474.00  7082.45   107775.90  9984.42   121257.70  10048.08  105.534 4.9124 111.964 4.6572 -6.430611      6.769134  
1 1 1 9   -13 23 o 114.944 3.5804 127701.40  7938.16   129777.50  10942.15  125394.80  11533.69  115.827 4.9028 113.835 5.2606 1.992119       7.191090  
1 1 1 9   -13 24 o 87.137  2.9177 73399.50   4902.99   69369.96   6788.24   77794.39   7089.30   84.657  4.1649 89.664  4.1049 -5.007706      5.847798  
1 1 1 9   -13 25 o 106.322 4.7024 109368.50  9631.46   109368.50  9631.46   0.0000     0.0000    106.322 4.7024 ?       ?      0.000000       4.702364  
1 1 1 9   -13 26 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -13 27 o 38.453  2.2778 14327.89   1683.90   14542.28   2364.95   14107.44   2398.20   38.676  3.1948 38.081  3.2933 0.5950317      4.588301  
1 1 1 9   -12 0  o 258.391 6.7535 645133.31  33671.44  626494.88  47629.28  663755.12  47607.94  254.533 9.7073 262.013 9.4240 -7.480774      13.52933  
1 1 1 9   -12 1  o 162.503 4.5298 255186.09  14201.72  246018.91  20085.30  264351.31  20083.22  159.485 6.5351 165.339 6.3012 -5.854065      9.078114  
1 1 1 9   -12 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -12 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -12 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -12 5  o 289.561 7.4876 810160.88  41835.64  842336.31  59186.02  778032.31  59143.09  295.171 10.399 283.650 10.817 11.52051       15.00459  
1 1 1 9   -12 6  o 137.908 3.9816 183798.91  10593.20  197568.20  14992.24  170070.70  14969.89  142.937 5.4411 132.584 5.8610 10.35291       7.997310  
1 1 1 9   -12 7  f 174.771 4.7910 295166.31  16155.23  301016.00  22853.05  289322.91  22840.84  176.433 6.7194 172.962 6.8516 3.470993       9.596577  
1 1 1 9   -12 8  o 232.346 6.1212 521640.09  27442.34  502807.81  38812.49  540466.31  38806.17  228.021 8.8306 236.430 8.5129 -8.408859      12.26573  
1 1 1 9   -12 9  o 74.249  2.6058 53299.10   3730.76   45519.23   5013.38   62954.17   5584.98   68.554  3.8017 80.664  3.5942 -12.11067      5.231724  
1 1 1 9   -12 10 o 33.296  2.2196 10752.34   1419.06   11665.81   2014.37   9852.40    1999.40   34.625  3.0434 31.771  3.3070 2.853714       4.494290  
1 1 1 9   -12 11 o 96.070  3.1117 89212.90   5765.49   87255.93   8158.75   91164.98   8148.53   94.955  4.4616 97.068  4.3579 -2.112976      6.236794  
1 1 1 9   -12 12 o 107.741 3.3376 112196.60  6936.29   108739.70  9812.35   115649.30  9806.46   106.010 4.8054 109.340 4.6548 -3.329430      6.690169  
1 1 1 9   -12 13 o 145.298 4.1255 204017.50  11564.60  197629.09  16352.79  210409.09  16356.83  142.939 5.9369 147.503 5.7531 -4.564285      8.267065  
1 1 1 9   -12 14 o 42.590  3.2756 17618.68   2673.47   0.0000     0.0000    17618.68   2673.47   ?       ?      42.590  3.2756 0.000000       3.275558  
1 1 1 9   -12 15 o 60.637  2.5160 35565.39   2939.89   33875.54   4140.66   37283.22   4174.82   59.118  3.6445 62.039  3.4987 -2.921387      5.052037  
1 1 1 9   -12 16 o 117.444 3.7421 133322.59  8476.72   133513.00  11983.83  133132.00  11991.96  117.468 5.2962 117.300 5.3075 0.1685867      7.497941  
1 1 1 9   -12 17 o 121.115 3.7274 141777.70  8708.00   139710.50  11923.51  144140.59  12747.70  120.176 5.1495 122.058 5.4215 -1.882111      7.477330  
1 1 1 9   -12 18 f 34.672  2.2509 11656.83   1499.01   9982.33    2105.12   13379.23   2135.02   31.965  3.4655 37.102  3.0054 -5.136530      4.587186  
1 1 1 9   -12 19 o 97.825  3.1499 92502.34   5943.08   90036.95   8372.53   95006.06   8437.41   96.458  4.5071 99.093  4.4201 -2.635567      6.312734  
1 1 1 9   -12 20 o 40.369  1.8248 15768.37   1418.93   15880.02   2493.31   15714.89   1725.62   40.425  3.2203 40.280  2.2270 0.1448479      3.915330  
1 1 1 9   -12 21 o 44.259  2.3206 18966.93   1976.56   18421.51   2774.80   19528.76   2816.21   43.551  3.3243 44.852  3.2738 -1.300869      4.665668  
1 1 1 9   -12 22 o 79.413  2.8353 60972.36   4341.24   62861.62   6105.74   59040.80   6173.71   80.589  3.9350 78.087  4.1084 2.502495       5.688871  
1 1 1 9   -12 23 o 76.219  2.6530 56163.88   3899.16   58029.68   5761.77   54587.45   5296.11   77.426  3.8656 75.098  3.6628 2.327225       5.325288  
1 1 1 9   -12 24 o 34.041  2.3019 11240.30   1504.37   12985.33   2158.85   9593.06    2097.48   36.541  3.0881 31.321  3.5289 5.219751       4.689337  
1 1 1 9   -12 25 o 26.857  3.2338 7065.59    1643.53   0.0000     0.0000    7065.59    1643.53   ?       ?      26.857  3.2338 0.000000       3.233818  
1 1 1 9   -12 26 o 18.766  2.3348 3453.08    827.903   3942.31    1164.32   2952.76    1177.45   19.967  3.1216 17.160  3.6644 2.806833       4.813754  
1 1 1 9   -12 27 o 33.876  2.2514 11130.18   1464.55   10855.18   2056.23   11413.33   2086.47   33.373  3.2308 34.231  3.1930 -0.8586121     4.542371  
1 1 1 9   -11 0  o 258.718 6.7607 646767.81  33750.31  625622.62  47739.14  667897.12  47721.17  254.354 9.7366 262.831 9.4169 -8.476944      13.54548  
1 1 1 9   -11 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -11 2  o 208.429 7.8937 420086.81  31716.24  0.0000     0.0000    420086.81  31716.24  ?       ?      208.429 7.8937 0.000000       7.893673  
1 1 1 9   -11 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -11 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -11 5  o 110.470 3.4659 117955.60  7385.14   126467.60  10306.13  108971.70  10587.91  114.348 4.6769 106.106 5.1827 8.241638       6.980954  
1 1 1 9   -11 6  o 112.285 3.5101 121862.10  7602.23   117768.40  10956.79  125662.40  10556.71  110.316 5.1572 113.977 4.8068 -3.660393      7.050007  
1 1 1 9   -11 7  f 105.248 3.3316 107068.80  6763.25   103322.40  9653.65   110680.20  9478.12   103.328 4.8513 106.963 4.5991 -3.634796      6.684821  
1 1 1 9   -11 8  o 184.171 7.0854 328008.41  25153.70  328008.41  25153.70  0.0000     0.0000    184.171 7.0854 ?       ?      0.000000       7.085355  
1 1 1 9   -11 9  o 171.677 4.7153 284807.00  15618.56  273488.19  22082.43  296137.31  22093.53  168.156 6.8140 175.002 6.5488 -6.845627      9.450790  
1 1 1 9   -11 10 o 117.620 3.5408 133707.41  8033.74   127178.80  11359.85  140239.50  11363.00  114.649 5.1437 120.414 4.8966 -5.764740      7.101737  
1 1 1 9   -11 11 o 79.871  2.8165 61676.39   4337.56   65451.96   6135.09   57902.92   6133.39   82.239  3.8738 77.328  4.1220 4.911911       5.656589  
1 1 1 9   -11 12 o 193.667 5.2135 362429.59  19481.16  354495.41  27550.08  370364.19  27550.96  191.459 7.4654 195.710 7.3023 -4.250916      10.44291  
1 1 1 9   -11 13 o 87.604  2.9516 74189.37   4986.51   75231.02   7049.35   73146.13   7054.63   88.169  4.1517 86.933  4.2146 1.236092       5.916006  
1 1 1 9   -11 14 o 143.445 4.0864 198847.59  11308.72  202987.00  15981.34  194696.09  16004.57  144.876 5.7233 141.876 5.8538 2.999603       8.186744  
1 1 1 9   -11 15 o 65.264  2.5816 41192.81   3247.42   40684.95   4575.15   41708.46   4610.13   64.807  3.6706 65.621  3.6522 -0.8137131     5.178029  
1 1 1 9   -11 16 o 40.348  2.2848 15770.01   1773.05   14993.07   2487.84   16571.96   2527.56   39.265  3.3117 41.304  3.1935 -2.039013      4.600610  
1 1 1 9   -11 17 o 151.890 4.2695 222946.50  12511.36  210885.30  17654.13  235116.50  17733.60  147.652 6.2051 155.930 5.8996 -8.278229      8.561984  
1 1 1 9   -11 18 o 118.064 3.6681 134727.70  8353.43   139683.00  12142.28  130275.00  11510.13  120.160 5.2452 116.039 5.1491 4.120750       7.350162  
1 1 1 9   -11 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -11 20 o 44.542  2.3108 19208.82   1980.95   18317.78   2791.13   20113.21   2811.95   43.426  3.3541 45.526  3.2191 -2.100311      4.648943  
1 1 1 9   -11 21 o 49.538  2.3749 23750.19   2265.38   22135.98   3179.09   25415.43   3228.95   47.754  3.4709 51.199  3.2830 -3.445053      4.777569  
1 1 1 9   -11 22 o 84.896  2.8448 69673.21   4657.59   74490.98   6411.77   64290.87   6777.06   87.750  3.7925 81.483  4.3222 6.267349       5.750171  
1 1 1 9   -11 23 o 60.045  3.5686 34937.19   4119.44   34937.19   4119.44   0.0000     0.0000    60.045  3.5686 ?       ?      0.000000       3.568560  
1 1 1 9   -11 24 o 72.847  3.8646 51386.15   5417.34   0.0000     0.0000    51386.15   5417.34   ?       ?      72.847  3.8646 0.000000       3.864560  
1 1 1 9   -11 25 o 91.352  3.0302 80669.40   5338.46   75775.25   7518.25   85646.36   7581.59   88.476  4.4140 94.086  4.1830 -5.610458      6.081249  
1 1 1 9   -11 26 o 51.355  1.8204 25497.84   1802.58   27558.78   2550.55   23441.15   2547.92   53.366  2.4816 49.197  2.6920 4.168358       3.661316  
1 1 1 9   -11 27 o 9.3876  2.6879 870.241    512.141   950.386    719.279   787.829    729.381   10.077  3.2494 9.5082  3.2769 0.5692711      4.614800  
1 1 1 9   -10 0  o 170.243 4.7061 280072.31  15457.79  280909.81  21868.00  279236.09  21853.25  170.433 6.6568 169.923 6.6724 0.5098724      9.425121  
1 1 1 9   -10 1  o 137.823 3.9907 183573.20  10610.62  176601.50  15005.34  190545.50  15006.02  135.115 5.7638 140.366 5.5467 -5.250946      7.999207  
1 1 1 9   -10 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -10 3  o 108.094 4.7753 113045.00  9944.00   0.0000     0.0000    113045.00  9944.00   ?       ?      108.094 4.7753 0.000000       4.775314  
1 1 1 9   -10 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -10 5  o 214.719 8.1066 445819.59  33555.03  445819.59  33555.03  0.0000     0.0000    214.719 8.1066 ?       ?      0.000000       8.106587  
1 1 1 9   -10 6  o 187.956 5.0985 341375.50  18489.65  359408.91  26154.57  323359.19  26142.07  192.799 7.0363 182.846 7.4187 9.953308       10.22477  
1 1 1 9   -10 7  o 17.603  2.3048 3043.34    764.743   1972.92    1088.76   4085.71    1074.40   14.082  3.8798 20.379  2.8042 -6.297129      4.787169  
1 1 1 9   -10 8  o 260.608 9.6187 656701.62  48326.74  0.0000     0.0000    656701.62  48326.74  ?       ?      260.608 9.6187 0.000000       9.618670  
1 1 1 9   -10 9  o 225.325 5.9546 490591.50  25888.86  501112.50  36607.56  480064.91  36617.21  227.655 8.3406 222.809 8.5256 4.845795       11.92695  
1 1 1 9   -10 10 o 22.223  1.6876 4796.10    718.857   4277.03    845.233   6153.11    1366.64   20.939  2.1194 25.079  2.8735 -4.140238      3.570540  
1 1 1 9   -10 11 o 89.253  2.9320 77004.42   5046.96   76039.80   7012.44   78041.03   7269.45   88.645  4.1074 89.802  4.2033 -1.156944      5.876956  
1 1 1 9   -10 12 o 118.733 5.3554 136402.59  12248.11  136402.59  12248.11  0.0000     0.0000    118.733 5.3554 ?       ?      0.000000       5.355361  
1 1 1 9   -10 13 o 26.306  1.6385 6707.88    828.257   6990.65    1584.79   6601.62    971.494   26.724  3.1299 26.075  1.9432 0.6491089      3.684112  
1 1 1 9   -10 14 o 192.572 5.1891 358346.69  19280.49  364670.19  27253.09  352010.41  27280.38  194.198 7.2796 190.788 7.4182 3.410797       10.39342  
1 1 1 9   -10 15 o 84.952  2.9091 69768.45   4765.71   71697.86   6720.55   67816.86   6759.10   86.074  4.0544 83.700  4.1949 2.374237       5.833971  
1 1 1 9   -10 16 o 105.907 3.3087 108410.60  6758.95   112190.40  9527.72   104581.50  9589.79   107.692 4.5917 103.960 4.7894 3.731804       6.634909  
1 1 1 9   -10 17 o 92.896  3.0586 83418.05   5479.59   84587.41   7713.51   82226.73   7785.62   93.497  4.2833 92.175  4.3863 1.321518       6.130757  
1 1 1 9   -10 18 o 119.171 5.0489 137378.80  11593.38  137378.80  11593.38  0.0000     0.0000    119.171 5.0489 ?       ?      0.000000       5.048879  
1 1 1 9   -10 19 o 120.018 3.7029 139221.41  8572.40   131782.91  11742.09  147710.50  12544.03  116.707 5.2230 123.570 5.2686 -6.863007      7.418756  
1 1 1 9   -10 20 o 76.894  2.7658 57167.00   4100.41   48840.93   5761.22   65714.23   5837.24   70.995  4.2211 82.413  3.6768 -11.41875      5.597920  
1 1 1 9   -10 21 o 14.868  2.4561 2191.16    680.609   1494.29    942.325   2951.16    984.084   12.368  3.6763 17.224  3.0712 -4.855345      4.790322  
1 1 1 9   -10 22 o 110.652 4.8038 118450.60  10240.96  118450.60  10240.96  0.0000     0.0000    110.652 4.8038 ?       ?      0.000000       4.803822  
1 1 1 9   -10 23 o 21.344  3.2892 4501.94    1312.30   0.0000     0.0000    4501.94    1312.30   ?       ?      21.344  3.2892 0.000000       3.289182  
1 1 1 9   -10 24 o 83.464  2.8900 67347.20   4651.33   66711.20   6544.68   67996.30   6611.77   83.018  4.0948 83.816  4.0971 -0.7976151     5.792554  
1 1 1 9   -10 25 o 46.593  2.3487 21015.56   2106.58   23312.22   2960.96   18661.60   2997.67   49.034  3.1434 43.816  3.5736 5.218246       4.759335  
1 1 1 9   -10 26 o 53.591  2.4304 27789.10   2508.81   28405.45   3527.74   27158.39   3568.61   54.132  3.3916 52.917  3.5118 1.214195       4.882211  
1 1 1 9   -10 27 o 54.678  2.1116 28911.28   2225.54   27688.25   3599.50   29668.17   2831.66   53.434  3.5076 55.366  2.6560 -1.932842      4.399721  
1 1 1 9   -9  0  o 31.523  3.1859 9693.43    1912.95   9693.43    1912.95   0.0000     0.0000    31.523  3.1859 ?       ?      0.000000       3.185930  
1 1 1 9   -9  1  o 203.315 5.4575 399441.31  21409.16  382717.59  30279.76  416159.19  30274.50  198.929 7.8975 207.463 7.5689 -8.534515      10.93888  
1 1 1 9   -9  2  o 263.275 6.8622 669752.62  34860.58  667601.88  49290.65  671904.88  49309.95  262.761 9.7303 263.609 9.7026 -0.8475952     13.74109  
1 1 1 9   -9  3  o 62.150  3.6364 37425.40   4345.48   0.0000     0.0000    37425.40   4345.48   ?       ?      62.150  3.6364 0.000000       3.636374  
1 1 1 9   -9  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -9  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -9  6  o 235.516 8.7907 536344.38  39912.81  536344.38  39912.81  0.0000     0.0000    235.516 8.7907 ?       ?      0.000000       8.790747  
1 1 1 9   -9  7  o 62.051  3.6239 37305.38   4323.70   37305.38   4323.70   0.0000     0.0000    62.051  3.6239 ?       ?      0.000000       3.623876  
1 1 1 9   -9  8  o 53.071  2.4209 27252.99   2474.65   30915.31   3498.66   23586.39   3500.70   56.491  3.2203 49.284  3.7052 7.207294       4.909023  
1 1 1 9   -9  9  o 26.848  3.1695 7057.34    1611.74   7057.34    1611.74   0.0000     0.0000    26.848  3.1695 ?       ?      0.000000       3.169500  
1 1 1 9   -9  10 o 65.381  2.3284 41328.53   2935.27   43853.68   3833.23   37748.92   4563.92   67.326  2.9554 62.409  3.8048 4.917419       4.817724  
1 1 1 9   -9  11 o 119.585 3.6828 138218.30  8494.99   140158.30  11664.41  136027.20  12396.45  120.373 5.0287 118.565 5.4283 1.808006       7.399635  
1 1 1 9   -9  12 o 67.117  2.6037 43563.06   3368.42   40483.59   4759.23   46654.04   4768.11   64.637  3.8298 69.418  3.5687 -4.781311      5.234777  
1 1 1 9   -9  13 o 231.003 8.6181 515988.50  38379.30  0.0000     0.0000    515988.50  38379.30  ?       ?      231.003 8.6181 0.000000       8.618096  
1 1 1 9   -9  14 o 101.186 3.2088 98963.14   6262.46   100475.60  8845.44   97443.17   8867.50   101.908 4.5057 100.351 4.5877 1.556366       6.430270  
1 1 1 9   -9  15 o 83.426  2.8767 67284.97   4627.75   64066.15   6529.42   70533.98   6559.95   81.348  4.1701 85.374  3.9898 -4.026428      5.771345  
1 1 1 9   -9  16 o 136.559 5.5696 180369.80  14657.55  180369.80  14657.55  0.0000     0.0000    136.559 5.5696 ?       ?      0.000000       5.569585  
1 1 1 9   -9  17 o 118.325 3.7785 135330.80  8623.17   145021.70  12190.81  125626.50  12199.21  122.442 5.1671 113.926 5.5615 8.515686       7.591419  
1 1 1 9   -9  18 o 66.774  3.6749 43184.10   4720.70   43184.10   4720.70   0.0000     0.0000    66.774  3.6749 ?       ?      0.000000       3.674932  
1 1 1 9   -9  19 o 61.808  3.5688 37011.84   4241.85   37011.84   4241.85   0.0000     0.0000    61.808  3.5688 ?       ?      0.000000       3.568848  
1 1 1 9   -9  20 o 38.502  2.2666 14363.90   1677.88   15038.45   2347.11   13658.88   2399.52   39.341  3.1147 37.461  3.3522 1.880257       4.575863  
1 1 1 9   -9  21 o 53.204  3.3991 27444.69   3474.27   27444.69   3474.27   0.0000     0.0000    53.204  3.3991 ?       ?      0.000000       3.399118  
1 1 1 9   -9  22 o 68.361  2.6294 45191.31   3464.81   40041.24   4863.52   50498.74   4937.26   64.275  3.9370 72.230  3.5504 -7.955002      5.301444  
1 1 1 9   -9  23 o 83.016  2.8011 66621.34   4484.29   62274.44   6133.42   71613.41   6572.84   80.209  3.9719 86.027  3.9670 -5.818237      5.613656  
1 1 1 9   -9  24 o 71.278  2.6813 49128.09   3684.39   45541.71   5178.18   52805.49   5243.47   68.564  3.9271 73.858  3.6878 -5.294655      5.387215  
1 1 1 9   -9  25 o 28.291  1.6859 7756.15    916.934   8316.01    1713.60   7531.54    1085.39   29.184  3.0872 27.854  2.0317 1.329630       3.695769  
1 1 1 9   -9  26 o 18.171  2.3372 3241.03    801.214   3344.78    1126.72   3134.89    1139.57   18.331  3.3042 17.714  3.4553 0.6173744      4.780822  
1 1 1 9   -9  27 o 55.629  2.4628 29939.93   2639.24   31653.21   3709.72   28184.00   3755.61   57.155  3.3760 53.904  3.6289 3.250980       4.956376  
1 1 1 9   -8  0  o 181.762 4.9687 319249.00  17424.76  315613.00  24621.63  322897.31  24663.09  180.653 7.0710 182.732 7.0018 -2.078659      9.951084  
1 1 1 9   -8  1  o 25.645  2.2025 6397.06    1080.22   5875.81    1525.67   6921.06    1529.68   24.445  3.3173 26.600  3.0318 -2.155447      4.494048  
1 1 1 9   -8  2  o 228.053 8.5399 502899.31  37544.70  502899.31  37544.70  0.0000     0.0000    228.053 8.5399 ?       ?      0.000000       8.539852  
1 1 1 9   -8  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -8  4  o 212.749 8.0317 437677.19  32939.97  0.0000     0.0000    437677.19  32939.97  ?       ?      212.749 8.0317 0.000000       8.031675  
1 1 1 9   -8  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -8  6  o 64.901  3.7068 40805.31   4626.71   40805.31   4626.71   0.0000     0.0000    64.901  3.7068 ?       ?      0.000000       3.706816  
1 1 1 9   -8  7  o 172.708 4.7524 288239.81  15835.76  244586.80  22395.19  331892.50  22395.11  158.986 7.3136 185.289 6.2676 -26.30385      9.631788  
1 1 1 9   -8  8  o 188.064 7.2197 342018.09  26172.69  0.0000     0.0000    342018.09  26172.69  ?       ?      188.064 7.2197 0.000000       7.219735  
1 1 1 9   -8  9  o 77.396  3.9410 57990.79   5871.10   57990.79   5871.10   0.0000     0.0000    77.396  3.9410 ?       ?      0.000000       3.940980  
1 1 1 9   -8  10 o 88.234  2.9096 75256.41   4951.13   74354.09   6860.19   76237.39   7152.89   87.657  4.0635 88.757  4.1848 -1.099899      5.833074  
1 1 1 9   -8  11 o 219.749 5.8212 466615.31  24682.32  467476.81  34892.78  465752.59  34919.38  219.875 8.2318 219.468 8.2535 0.4072266      11.65694  
1 1 1 9   -8  12 o 57.788  2.4625 32304.14   2741.86   31347.17   3864.48   33274.18   3890.79   56.867  3.5363 58.600  3.4533 -1.733353      4.942789  
1 1 1 9   -8  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -8  14 o 103.675 3.2572 103889.80  6513.49   103078.50  9200.10   104705.10  9222.88   103.216 4.6272 104.030 4.6021 -0.8139496     6.526117  
1 1 1 9   -8  15 o 126.515 3.7244 154688.50  9089.77   151487.30  12832.47  157912.09  12877.40  125.140 5.3220 127.775 5.2297 -2.634674      7.461452  
1 1 1 9   -8  16 o 195.372 5.2583 368839.09  19821.69  374011.41  27995.55  363639.81  28068.79  196.669 7.3840 193.915 7.5094 2.754776       10.53163  
1 1 1 9   -8  17 o 117.076 3.6194 132479.80  8173.68   138221.00  11236.81  126028.70  11911.31  119.544 4.8775 114.116 5.4204 5.427765       7.291814  
1 1 1 9   -8  18 o 105.923 4.6700 108548.80  9529.50   108548.80  9529.50   0.0000     0.0000    105.923 4.6700 ?       ?      0.000000       4.670017  
1 1 1 9   -8  19 f 23.206  1.6411 5225.77    730.708   6032.94    1413.53   4931.41    853.609   24.814  3.0113 22.512  1.9837 2.302156       3.605976  
1 1 1 9   -8  20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -8  21 o 80.451  3.9944 62651.90   6186.60   62651.90   6186.60   0.0000     0.0000    80.451  3.9944 ?       ?      0.000000       3.994383  
1 1 1 9   -8  22 o 83.478  2.8873 67370.06   4647.67   64955.47   6532.94   69844.52   6613.41   81.913  4.1432 84.952  4.0427 -3.039230      5.788737  
1 1 1 9   -8  23 o 124.313 3.6877 149353.30  8843.53   150947.91  12466.45  147738.00  12547.24  124.923 5.1786 123.581 5.2694 1.341560       7.388182  
1 1 1 9   -8  24 o 52.510  2.4149 26680.66   2442.30   26545.82   3430.61   26819.24   3477.75   52.321  3.4138 52.589  3.4433 -0.2679863     4.848751  
1 1 1 9   -8  25 f 39.974  2.2832 15479.72   1755.27   15146.31   2465.98   15822.14   2499.01   39.471  3.2643 40.350  3.2340 -0.8793068     4.595034  
1 1 1 9   -8  26 o 34.086  2.2464 11267.97   1470.51   12091.63   2064.81   10420.27   2094.74   35.254  3.0632 32.677  3.3675 2.576805       4.552281  
1 1 1 9   -7  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -7  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -7  2  o 132.225 5.4818 169111.09  13967.70  169111.09  13967.70  0.0000     0.0000    132.225 5.4818 ?       ?      0.000000       5.481820  
1 1 1 9   -7  3  o 163.188 4.5397 257343.50  14293.05  267577.50  20205.89  247094.30  20220.96  166.346 6.3012 159.833 6.5650 6.513809       9.099633  
1 1 1 9   -7  4  o 245.663 9.1252 583552.31  43217.31  583552.31  43217.31  0.0000     0.0000    245.663 9.1252 ?       ?      0.000000       9.125210  
1 1 1 9   -7  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -7  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -7  7  o 67.138  3.1620 43621.73   4088.32   43621.73   4088.32   0.0000     0.0000    67.138  3.1620 ?       ?      0.000000       3.162037  
1 1 1 9   -7  8  o 69.677  2.6690 46948.29   3584.85   56028.93   5073.62   37895.38   5065.87   76.095  3.4615 62.504  4.2216 13.59164       5.459304  
1 1 1 9   -7  9  o 52.853  2.4136 27030.28   2457.11   23929.64   3474.46   30132.44   3475.31   49.648  3.6493 55.768  3.2408 -6.120422      4.880569  
1 1 1 9   -7  10 o 97.374  4.4509 91747.60   8347.83   91747.60   8347.83   0.0000     0.0000    97.374  4.4509 ?       ?      0.000000       4.450918  
1 1 1 9   -7  11 o 85.040  2.8362 69908.80   4651.37   66088.84   6403.10   74176.73   6768.13   82.632  4.0246 87.554  4.0134 -4.922165      5.683742  
1 1 1 9   -7  12 f 104.396 3.2984 105342.20  6641.50   92641.41   9476.32   117603.40  9310.87   97.820  5.0332 110.273 4.3808 -12.45240      6.672698  
1 1 1 9   -7  13 o 178.275 4.8620 307118.50  16723.53  309475.31  23640.81  304757.91  23660.49  178.893 6.8556 177.520 6.9148 1.373001       9.737173  
1 1 1 9   -7  14 o 57.470  3.4878 32009.63   3852.82   32009.63   3852.82   0.0000     0.0000    57.470  3.4878 ?       ?      0.000000       3.487835  
1 1 1 9   -7  15 o 25.667  1.6520 6387.84    814.532   6173.61    952.711   6969.90    1570.37   25.208  1.9727 26.687  3.1049 -1.478371      3.678608  
1 1 1 9   -7  16 o 43.274  2.3066 18133.41   1920.71   17554.02   2695.52   18731.00   2737.56   42.509  3.3096 43.923  3.2503 -1.414745      4.638731  
1 1 1 9   -7  17 o 171.992 4.7311 285852.81  15699.48  299278.09  22160.39  272325.09  22244.69  175.929 6.5338 167.795 6.8792 8.134247       9.487568  
1 1 1 9   -7  18 o 92.180  4.2970 82227.52   7628.50   82227.52   7628.50   0.0000     0.0000    92.180  4.2970 ?       ?      0.000000       4.297035  
1 1 1 9   -7  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -7  20 o 82.966  4.1038 66628.89   6554.84   0.0000     0.0000    66628.89   6554.84   ?       ?      82.966  4.1038 0.000000       4.103753  
1 1 1 9   -7  21 o 24.121  1.6125 5643.13    746.807   5322.52    863.903   6591.17    1485.57   23.399  1.9289 25.951  3.0206 -2.552860      3.583932  
1 1 1 9   -7  22 o 107.739 3.3526 112192.00  6967.14   118569.30  9814.99   105715.00  9891.51   110.716 4.6004 104.518 4.9143 6.198853       6.731573  
1 1 1 9   -7  23 o 77.291  2.7849 57759.16   4150.07   59944.37   5837.54   55526.08   5901.14   78.696  3.8527 75.723  4.0501 2.973236       5.589850  
1 1 1 9   -7  24 o 29.932  1.6179 8676.48    931.772   7304.01    1740.86   9227.52    1103.08   27.295  3.3743 30.857  1.8597 -3.561646      3.852823  
1 1 1 9   -7  25 o 25.574  1.3645 6333.49    671.487   6088.17    934.252   6595.64    965.783   25.034  1.9477 26.064  1.9325 -1.029654      2.743739  
1 1 1 9   -7  26 o 35.095  2.2502 11941.94   1517.08   11616.37   2128.77   12277.93   2162.58   34.534  3.2294 35.516  3.1868 -0.9819603     4.537043  
1 1 1 9   -6  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -6  1  o 85.882  2.8682 71299.93   4750.48   73939.48   6942.23   68975.59   6514.54   87.409  4.1242 84.423  4.0072 2.986176       5.750336  
1 1 1 9   -6  2  f 75.132  2.7710 54581.15   4013.71   52461.67   5674.32   56703.52   5678.17   73.600  4.0073 76.534  3.8541 -2.934036      5.559876  
1 1 1 9   -6  3  o 86.174  2.9527 71789.66   4906.58   65054.16   6935.51   78538.53   6942.40   81.962  4.3977 90.098  3.9999 -8.135590      5.944683  
1 1 1 9   -6  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -6  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -6  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -6  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -6  8  o 134.834 3.9214 175697.00  10200.28  167498.70  14433.67  183876.50  14417.10  131.583 5.6935 137.888 5.4246 -6.305298      7.863967  
1 1 1 9   -6  9  o 81.461  2.7762 64150.65   4361.02   54665.07   5947.52   75181.38   6413.66   75.128  4.1149 88.157  3.7759 -13.02859      5.584842  
1 1 1 9   -6  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -6  11 o 314.097 11.432 953896.38  69227.70  953896.38  69227.70  0.0000     0.0000    314.097 11.432 ?       ?      0.000000       11.43173  
1 1 1 9   -6  12 o 157.347 4.3941 239251.80  13339.37  231439.70  18857.83  247075.30  18871.61  154.688 6.3259 159.844 6.1247 -5.156113      8.805085  
1 1 1 9   -6  13 o 162.853 4.5161 256285.80  14189.70  262786.81  20062.15  249778.30  20072.38  164.848 6.3135 160.703 6.4809 4.144760       9.047768  
1 1 1 9   -6  14 o 109.078 3.4211 115000.90  7197.77   111864.00  10348.84  117940.20  10017.60  107.517 4.9978 110.417 4.7086 -2.900261      6.866506  
1 1 1 9   -6  15 o 77.343  2.7753 57836.22   4138.65   55248.49   5834.35   60457.19   5871.69   75.535  4.0140 79.033  3.8587 -3.497787      5.567920  
1 1 1 9   -6  16 o 45.271  3.3336 19897.46   2894.13   0.0000     0.0000    19897.46   2894.13   ?       ?      45.271  3.3336 0.000000       3.333647  
1 1 1 9   -6  17 o 122.057 5.1392 144109.80  12086.97  144109.80  12086.97  0.0000     0.0000    122.057 5.1392 ?       ?      0.000000       5.139234  
1 1 1 9   -6  18 o 154.465 6.1555 230754.09  18325.38  0.0000     0.0000    230754.09  18325.38  ?       ?      154.465 6.1555 0.000000       6.155501  
1 1 1 9   -6  19 o 58.019  2.4851 32563.37   2778.03   36730.09   3903.14   28285.60   3954.81   61.587  3.2936 53.988  3.8177 7.598965       5.042144  
1 1 1 9   -6  20 o 32.566  2.2143 10287.80   1384.33   9203.40    1939.89   11413.05   1976.09   30.693  3.3258 34.247  3.0187 -3.553801      4.491486  
1 1 1 9   -6  21 o 54.324  2.4319 28553.06   2544.82   27438.31   3571.83   29702.27   3626.63   53.192  3.4965 55.357  3.4089 -2.165527      4.883236  
1 1 1 9   -6  22 o 70.934  2.6778 48654.51   3661.73   47796.96   5148.90   49532.05   5208.55   70.253  3.8093 71.521  3.7844 -1.268776      5.369629  
1 1 1 9   -6  23 o 8.5661  2.5150 719.674    443.253   814.246    618.154   619.583    635.932   9.3320  3.0126 8.6264  3.0538 0.7056618      4.289665  
1 1 1 9   -6  24 o 72.709  2.7084 51118.55   3796.35   52146.98   5349.37   50074.99   5388.56   73.390  3.7871 71.908  3.8949 1.482513       5.432502  
1 1 1 9   -6  25 o 44.522  2.3252 19192.36   1992.31   19766.90   2802.41   18605.24   2832.92   45.129  3.2370 43.765  3.3779 1.363834       4.678506  
1 1 1 9   -6  26 o 43.187  2.3178 18061.49   1926.01   18931.90   2706.52   17168.49   2741.40   44.164  3.1949 42.029  3.4067 2.134998       4.670475  
1 1 1 9   -5  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -5  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -5  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -5  3  o 127.429 5.3365 157072.59  13103.64  0.0000     0.0000    157072.59  13103.64  ?       ?      127.429 5.3365 0.000000       5.336477  
1 1 1 9   -5  4  f 243.435 9.0519 573016.12  42481.02  0.0000     0.0000    573016.12  42481.02  ?       ?      243.435 9.0519 0.000000       9.051878  
1 1 1 9   -5  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -5  6  o 65.158  3.6848 41126.28   4617.85   0.0000     0.0000    41126.28   4617.85   ?       ?      65.158  3.6848 0.000000       3.684831  
1 1 1 9   -5  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -5  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -5  9  o 168.714 4.6641 275065.31  15182.28  263192.59  21486.86  286903.09  21455.16  164.958 6.7591 172.251 6.4612 -7.293533      9.350533  
1 1 1 9   -5  10 o 278.058 7.2072 747072.81  38669.40  776112.19  54703.60  718068.88  54670.00  283.329 10.013 272.500 10.408 10.82907       14.44248  
1 1 1 9   -5  11 o 94.691  3.0969 86671.81   5655.62   83984.55   8004.73   89350.39   7991.79   93.154  4.4625 96.097  4.3173 -2.943024      6.209131  
1 1 1 9   -5  12 o 74.600  2.7335 53809.62   3931.47   55434.06   5562.70   52188.40   5557.17   75.672  3.8188 73.412  3.9341 2.260612       5.482748  
1 1 1 9   -5  13 o 176.460 4.8243 300897.31  16424.77  322083.19  23230.14  279718.69  23226.12  182.516 6.6014 170.053 7.0879 12.46286       9.685910  
1 1 1 9   -5  14 o 65.257  2.5810 41183.89   3246.30   39726.83   4588.02   42644.69   4593.91   64.034  3.7262 66.358  3.5982 -2.324654      5.179933  
1 1 1 9   -5  15 o 74.861  2.6039 54179.33   3758.80   50433.30   5046.21   58848.34   5633.67   72.179  3.6318 77.977  3.7521 -5.797920      5.221902  
1 1 1 9   -5  16 f 112.959 4.8811 123439.30  10622.83  123439.30  10622.83  0.0000     0.0000    112.959 4.8811 ?       ?      0.000000       4.881070  
1 1 1 9   -5  17 o 68.824  3.7748 45876.46   4998.08   0.0000     0.0000    45876.46   4998.08   ?       ?      68.824  3.7748 0.000000       3.774823  
1 1 1 9   -5  18 o 144.723 4.2806 202420.30  11950.62  177815.09  17816.41  222545.80  16113.13  135.529 6.8290 151.713 5.5087 -16.18381      8.773890  
1 1 1 9   -5  19 o 125.029 3.7087 151077.59  8945.09   163563.91  12615.09  138451.09  12685.75  130.053 5.0322 119.616 5.5064 10.43677       7.459457  
1 1 1 9   -5  20 o 54.859  2.4369 29117.33   2575.35   25654.78   3616.59   32679.32   3668.15   51.414  3.6665 58.082  3.2836 -6.668121      4.921865  
1 1 1 9   -5  21 o 23.731  2.2042 5484.73    998.639   5792.42    1400.36   5166.33    1424.53   24.302  3.0509 22.893  3.3187 1.408506       4.507959  
1 1 1 9   -5  22 o 52.175  2.4101 26342.28   2421.92   27816.64   3407.02   24836.21   3443.48   53.570  3.3094 50.592  3.5469 2.978893       4.851032  
1 1 1 9   -5  23 o 109.672 3.3903 116253.70  7172.06   113811.30  10120.32  118717.90  10165.48  108.458 4.8440 110.779 4.7627 -2.321312      6.793210  
1 1 1 9   -5  24 o 52.284  2.4133 26452.44   2430.21   29509.12   3426.47   23358.46   3447.31   55.187  3.2291 49.047  3.6660 6.139915       4.885344  
1 1 1 9   -5  25 o 27.813  2.2492 7518.65    1197.81   8005.84    1700.00   7038.32    1687.99   28.624  3.1261 26.792  3.3344 1.832226       4.570601  
1 1 1 9   -4  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -4  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -4  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -4  3  o 127.355 5.3462 156890.00  13119.78  156890.00  13119.78  0.0000     0.0000    127.355 5.3462 ?       ?      0.000000       5.346238  
1 1 1 9   -4  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -4  5  o 188.886 5.1199 344761.59  18659.04  325381.31  26386.05  364147.19  26389.67  183.416 7.4648 194.067 7.0530 -10.65123      10.26975  
1 1 1 9   -4  6  o 256.308 6.6950 634776.88  33110.96  628378.00  46831.39  641172.81  46820.55  254.922 9.5294 257.512 9.4307 -2.589447      13.40700  
1 1 1 9   -4  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -4  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -4  9  f 90.736  4.3206 79678.48   7549.29   79678.48   7549.29   0.0000     0.0000    90.736  4.3206 ?       ?      0.000000       4.320632  
1 1 1 9   -4  10 o 149.842 4.2376 216977.59  12250.32  234338.80  17355.34  199739.00  17293.95  155.676 5.7828 143.688 6.2471 11.98805       8.512776  
1 1 1 9   -4  11 o 35.428  3.1712 12216.91   2146.76   0.0000     0.0000    12216.91   2146.76   ?       ?      35.428  3.1712 0.000000       3.171165  
1 1 1 9   -4  12 o 104.186 3.2825 104918.60  6596.35   104549.50  9346.83   105284.80  9310.57   103.950 4.6679 104.317 4.6332 -0.3672028     6.576872  
1 1 1 9   -4  13 o 189.096 7.2426 345780.59  26399.87  0.0000     0.0000    345780.59  26399.87  ?       ?      189.096 7.2426 0.000000       7.242585  
1 1 1 9   -4  14 o 21.476  2.2330 4501.56    912.605   3765.51    1290.17   5238.65    1291.07   19.442  3.5676 23.103  2.9617 -3.661442      4.636735  
1 1 1 9   -4  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -4  16 o 82.957  2.8849 66532.12   4614.79   64401.98   6509.38   68684.54   6543.35   81.562  4.1462 84.243  4.0337 -2.680435      5.784581  
1 1 1 9   -4  17 o 35.933  2.2492 12516.50   1552.95   11648.76   2180.53   13409.66   2212.23   34.575  3.3059 37.135  3.1133 -2.560257      4.541091  
1 1 1 9   -4  18 o 106.927 3.3371 110509.20  6882.61   110148.00  9710.27   110873.80  9756.87   106.700 4.7241 107.051 4.7311 -0.3512955     6.685831  
1 1 1 9   -4  19 o 82.433  2.8745 65695.02   4569.06   60409.58   6441.00   71048.72   6482.45   78.982  4.2383 85.688  3.9277 -6.706390      5.778418  
1 1 1 9   -4  20 o 42.745  2.3035 17693.88   1894.45   17428.38   2666.02   17964.67   2692.49   42.357  3.2848 43.009  3.2660 -0.6520424     4.632190  
1 1 1 9   -4  21 o 71.312  2.6914 49174.32   3699.91   48877.99   5213.69   49474.95   5251.43   71.045  3.8140 71.478  3.8181 -0.4335480     5.396727  
1 1 1 9   -4  22 o 10.518  2.5200 1111.47    505.177   1429.17    707.084   780.228    722.008   11.939  3.0545 9.4613  3.2603 2.478126       4.467622  
1 1 1 9   -4  23 o 28.666  2.2150 7982.39    1216.75   9787.88    1714.66   6151.03    1726.91   31.712  2.8295 24.970  3.6923 6.741831       4.651782  
1 1 1 9   -4  24 f 51.270  2.4047 25437.58   2374.35   25487.12   3355.44   25387.91   3360.25   51.263  3.4087 51.162  3.4206 0.1010933      4.829047  
1 1 1 9   -4  25 o 113.738 3.4802 125031.30  7635.40   127845.60  10798.76  122217.70  10797.40  114.962 4.8750 112.393 4.9869 2.568405       6.973909  
1 1 1 9   -3  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -3  1  o 170.099 6.6608 279812.50  21838.05  279812.50  21838.05  0.0000     0.0000    170.099 6.6608 ?       ?      0.000000       6.660755  
1 1 1 9   -3  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -3  3  o 289.784 10.623 811957.62  59351.86  0.0000     0.0000    811957.62  59351.86  ?       ?      289.784 10.623 0.000000       10.62344  
1 1 1 9   -3  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -3  5  o 132.201 3.8702 168903.50  9870.22   149584.70  13967.01  188175.91  13950.21  124.327 5.8334 139.503 5.1871 -15.17535      7.806054  
1 1 1 9   -3  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -3  7  o 65.464  3.6922 41512.50   4648.86   0.0000     0.0000    41512.50   4648.86   ?       ?      65.464  3.6922 0.000000       3.692160  
1 1 1 9   -3  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -3  9  o 224.582 8.4331 487708.41  36510.72  487708.41  36510.72  0.0000     0.0000    224.582 8.4331 ?       ?      0.000000       8.433126  
1 1 1 9   -3  10 f 166.505 6.5500 268119.00  21021.01  268119.00  21021.01  0.0000     0.0000    166.505 6.5500 ?       ?      0.000000       6.550038  
1 1 1 9   -3  11 o 139.482 4.1886 188029.00  11269.87  179334.00  16764.47  195198.30  15222.83  136.130 6.3947 142.071 5.5590 -5.941483      8.473221  
1 1 1 9   -3  12 o 299.118 7.7182 864520.00  44547.48  861963.31  63042.82  867069.62  62956.57  298.574 10.952 299.460 10.904 -0.8859863     15.45471  
1 1 1 9   -3  13 o 76.876  3.9696 57218.41   5873.38   57218.41   5873.38   0.0000     0.0000    76.876  3.9696 ?       ?      0.000000       3.969558  
1 1 1 9   -3  14 o 115.707 4.9686 129513.70  11076.73  0.0000     0.0000    129513.70  11076.73  ?       ?      115.707 4.9686 0.000000       4.968637  
1 1 1 9   -3  15 o 72.718  2.7158 51130.85   3807.12   47584.38   5397.96   54641.08   5370.31   70.085  4.0049 75.133  3.7127 -5.048012      5.461030  
1 1 1 9   -3  16 o 68.518  2.6527 45400.88   3503.56   42010.32   4952.32   48798.16   4957.24   65.843  3.9123 70.996  3.6276 -5.152802      5.335273  
1 1 1 9   -3  17 o 213.549 5.6882 440658.31  23437.77  439649.09  33138.79  441668.41  33153.25  213.227 8.0621 213.718 8.0470 -0.4903717     11.39082  
1 1 1 9   -3  18 o 100.181 3.2120 97009.93   6206.29   101214.60  8771.64   92794.96   8782.42   102.285 4.4512 97.920  4.6576 4.364677       6.442557  
1 1 1 9   -3  19 o 36.573  2.2556 12964.81   1585.41   11140.19   2238.86   14800.05   2245.37   33.787  3.4809 39.035  3.0016 -5.247437      4.596352  
1 1 1 9   -3  20 o 87.746  2.9806 74431.22   5043.47   82373.54   7129.24   66474.15   7135.85   92.275  4.0102 82.850  4.4765 9.424843       6.010061  
1 1 1 9   -3  21 o 30.668  2.2223 9129.18    1307.26   7546.95    1847.14   10716.90   1850.35   27.733  3.5286 33.187  2.9167 -5.453220      4.578010  
1 1 1 9   -3  22 o 42.263  2.3114 17298.84   1879.35   16490.43   2658.16   18106.81   2657.45   41.188  3.3713 43.184  3.2094 -1.996651      4.654691  
1 1 1 9   -3  23 o 50.864  2.4107 25038.09   2361.26   24712.45   3353.02   25358.46   3325.78   50.471  3.4610 51.134  3.3869 -0.6634521     4.842526  
1 1 1 9   -3  24 o 54.708  2.4556 28958.70   2587.83   32470.16   3675.78   25507.88   3643.91   57.895  3.3013 51.263  3.7057 6.631329       4.962967  
1 1 1 9   -3  25 o 74.881  2.7670 54216.50   3994.48   58575.25   5665.98   49909.47   5632.27   77.794  3.7827 71.778  4.0799 6.015732       5.563721  
1 1 1 9   -2  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -2  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -2  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -2  3  o 205.365 5.5083 407533.50  21826.52  386512.81  30861.09  428571.31  30873.65  199.910 8.0099 210.537 7.6058 -10.62738      11.04566  
1 1 1 9   -2  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -2  5  o 168.624 4.6634 274771.19  15171.74  289724.31  21484.11  259895.80  21428.16  173.098 6.4380 163.919 6.7837 9.179565       9.352365  
1 1 1 9   -2  6  o 207.138 7.8475 414900.31  31335.31  0.0000     0.0000    414900.31  31335.31  ?       ?      207.138 7.8475 0.000000       7.847472  
1 1 1 9   -2  7  f 316.420 8.1349 967420.31  49669.33  984945.50  70256.95  949909.00  70229.13  319.175 11.416 313.432 11.622 5.743195       16.29161  
1 1 1 9   -2  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -2  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -2  10 o 125.881 3.7275 153145.20  9051.64   166880.09  12837.03  139563.50  12765.18  131.365 5.0696 120.096 5.5186 11.26902       7.493724  
1 1 1 9   -2  11 o 112.534 3.4559 122399.20  7501.63   129540.10  10653.71  115377.20  10564.67  115.726 4.7772 109.195 5.0233 6.531853       6.932196  
1 1 1 9   -2  12 o 60.951  3.6428 36001.02   4268.35   36001.02   4268.35   0.0000     0.0000    60.951  3.6428 ?       ?      0.000000       3.642778  
1 1 1 9   -2  13 o 161.544 6.3606 252380.59  19804.84  0.0000     0.0000    252380.59  19804.84  ?       ?      161.544 6.3606 0.000000       6.360623  
1 1 1 9   -2  14 o 106.541 3.3401 109714.40  6863.83   108479.50  9754.09   110925.70  9660.43   105.884 4.7824 107.078 4.6829 -1.194016      6.693381  
1 1 1 9   -2  15 o 25.145  2.2389 6153.83    1075.87   5424.19    1530.52   6866.55    1512.65   23.446  3.4861 26.496  3.0094 -3.050592      4.605366  
1 1 1 9   -2  16 o 115.903 3.5300 129835.60  7892.18   135440.30  11184.21  124276.90  11138.39  118.332 4.9047 113.333 5.1021 4.998940       7.077312  
1 1 1 9   -2  17 o 103.994 3.2919 104532.20  6602.98   114531.90  9357.47   94615.30   9318.70   108.817 4.4622 98.866  4.8959 9.950974       6.624279  
1 1 1 9   -2  18 o 22.856  2.2266 5092.34    970.383   6612.74    1381.69   3612.48    1363.15   26.020  2.7933 19.000  3.8471 7.019653       4.754268  
1 1 1 9   -2  19 o 54.680  2.1712 28916.01   2288.19   34256.40   3767.47   25794.66   2880.28   59.471  3.2932 51.604  2.9019 7.867599       4.389280  
1 1 1 9   -2  20 o 30.350  2.2339 8942.81    1300.19   7614.54    1847.35   10246.61   1830.25   27.862  3.5111 32.441  2.9537 -4.579744      4.588284  
1 1 1 9   -2  21 o 98.553  3.1906 93884.70   6064.54   93271.07   8602.54   94490.96   8550.81   98.177  4.5496 98.820  4.4923 -0.6439362     6.393700  
1 1 1 9   -2  22 o 60.714  2.5445 35656.43   2976.81   38182.50   4237.45   33195.11   4182.78   62.785  3.5087 58.514  3.7207 4.270744       5.114210  
1 1 1 9   -2  23 o 54.174  2.4568 28396.63   2563.62   29964.42   3655.87   26879.85   3595.90   55.601  3.4213 52.641  3.5581 2.960022       4.936076  
1 1 1 9   -2  24 o 53.792  2.4674 27998.92   2556.42   28937.64   3648.73   27093.80   3582.83   54.633  3.4763 52.853  3.5304 1.780064       4.954634  
1 1 1 9   -1  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -1  1  o 91.895  3.0645 81633.06   5430.88   84743.21   7713.46   78575.63   7647.80   93.583  4.2793 90.100  4.4086 3.483444       6.143957  
1 1 1 9   -1  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -1  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -1  4  o 281.977 10.354 768796.62  56289.63  0.0000     0.0000    768796.62  56289.63  ?       ?      281.977 10.354 0.000000       10.35437  
1 1 1 9   -1  5  o 84.145  2.9251 68451.89   4746.12   73949.37   6742.34   63052.18   6682.13   87.420  4.0043 80.693  4.3035 6.727745       5.878317  
1 1 1 9   -1  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -1  7  o 305.669 7.8812 902797.88  46484.96  894901.31  65773.55  910678.31  65705.81  304.224 11.214 306.901 11.104 -2.677612      15.78185  
1 1 1 9   -1  8  o 80.068  4.0354 62061.04   6219.77   0.0000     0.0000    62061.04   6219.77   ?       ?      80.068  4.0354 0.000000       4.035415  
1 1 1 9   -1  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -1  10 o 132.477 5.4990 169757.20  14038.22  169757.20  14038.22  0.0000     0.0000    132.477 5.4990 ?       ?      0.000000       5.499043  
1 1 1 9   -1  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   -1  12 o 168.384 4.6508 273987.41  15109.14  286702.31  21423.86  261405.30  21311.69  172.191 6.4540 164.397 6.7269 7.794098       9.322248  
1 1 1 9   -1  13 o 56.283  2.4797 30647.96   2688.73   30088.77   3845.68   31182.69   3760.63   55.706  3.5939 56.723  3.4493 -1.016720      4.981362  
1 1 1 9   -1  14 o 209.768 5.5871 425191.59  22613.45  458600.81  32050.18  392072.50  31910.77  217.797 7.6317 201.336 8.2243 16.46065       11.21975  
1 1 1 9   -1  15 o 134.074 3.9098 173723.80  10112.72  179410.30  14352.04  168116.70  14251.57  136.199 5.4676 131.829 5.6107 4.369568       7.834141  
1 1 1 9   -1  16 o 56.858  2.5002 31276.74   2738.63   36034.21   3896.20   26630.88   3850.22   60.998  3.3200 52.376  3.8330 8.621876       5.070929  
1 1 1 9   -1  17 o 64.547  2.6127 40296.67   3250.17   37836.86   4627.72   42691.06   4565.77   62.479  3.8541 66.396  3.5739 -3.916920      5.256159  
1 1 1 9   -1  18 f 47.946  2.3829 22252.78   2199.51   26855.71   3141.43   17826.32   3080.62   52.646  3.1036 42.801  3.7653 9.844662       4.879496  
1 1 1 9   -1  19 o 26.317  2.2472 6736.56    1131.22   8366.81    1631.91   5228.63    1569.50   29.291  2.9240 22.986  3.6581 6.304455       4.683093  
1 1 1 9   -1  20 o 37.742  2.2942 13805.30   1664.31   15537.07   2389.32   12173.10   2319.61   39.992  3.1183 35.339  3.4425 4.652927       4.644829  
1 1 1 9   -1  21 o 45.903  2.3707 20400.73   2094.45   18829.26   2993.98   21906.81   2931.03   44.016  3.5523 47.523  3.2126 -3.506912      4.789535  
1 1 1 9   -1  22 f 65.213  2.6213 41130.98   3294.49   40799.90   4708.82   41448.43   4610.95   64.893  3.7737 65.414  3.6646 -0.5216522     5.260212  
1 1 1 9   -1  23 o 36.217  2.3078 12716.78   1605.75   12819.86   2311.77   12620.68   2232.08   36.284  3.3365 36.007  3.2447 0.2769814      4.654045  
1 1 1 9   -1  24 o 82.344  2.9035 65554.02   4610.08   73269.70   6581.14   58120.19   6459.82   87.020  3.9262 77.461  4.3355 9.559082       5.849084  
1 1 1 9   0   0  o 337.960 12.263 1104335.00 79901.96  0.0000     0.0000    1104335.00 79901.96  ?       ?      337.960 12.263 0.000000       12.26262  
1 1 1 9   0   1  f 238.977 6.2866 551836.62  28988.49  569891.31  41034.35  533849.19  40957.60  242.780 8.7663 234.957 9.0433 7.823395       12.59486  
1 1 1 9   0   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   0   3  o 234.293 6.1865 530419.81  27967.65  533024.88  39560.13  527816.81  39544.34  234.786 8.7400 233.634 8.7800 1.152939       12.38855  
1 1 1 9   0   4  o 49.213  2.4009 23442.11   2275.00   19332.40   3225.30   27511.50   3209.44   44.585  3.7815 53.285  3.1326 -8.700611      4.910541  
1 1 1 9   0   5  o 174.635 4.7966 294705.81  16161.50  315773.31  22894.84  273781.31  22816.97  180.718 6.5710 168.237 7.0383 12.48047       9.628873  
1 1 1 9   0   6  o 135.348 3.9501 177040.30  10313.86  163770.30  14626.60  190164.09  14545.75  130.101 5.8363 140.231 5.3811 -10.13013      7.938421  
1 1 1 9   0   7  o 66.114  2.6354 42274.57   3358.20   38120.26   4783.36   46312.32   4715.78   62.706  3.9704 69.164  3.5424 -6.457890      5.320913  
1 1 1 9   0   8  o 126.400 3.7460 154409.41  9134.01   174098.09  12955.94  134953.00  12879.30  134.182 5.0085 118.084 5.6642 16.09785       7.560962  
1 1 1 9   0   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   0   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   0   11 o 141.833 4.0718 194406.30  11141.37  198308.41  15802.10  190549.09  15710.87  143.194 5.7258 140.356 5.8087 2.837357       8.156340  
1 1 1 9   0   12 o 79.514  2.8370 61127.99   4349.54   63084.36   6195.76   59226.93   6107.54   80.729  3.9864 78.213  4.0574 2.516983       5.688032  
1 1 1 9   0   13 o 47.115  2.3621 21488.36   2142.38   22908.73   3068.64   20137.72   2992.36   48.597  3.2891 45.538  3.4277 3.058395       4.750502  
1 1 1 9   0   14 o 71.822  2.7167 49880.87   3761.34   48874.82   5364.63   50853.64   5275.19   71.036  3.9257 72.472  3.7822 -1.435715      5.451275  
1 1 1 9   0   15 f 16.404  2.3708 2652.37    729.330   2695.89    1057.71   2612.92    1007.01   16.401  3.4489 16.152  3.3387 0.2490540      4.800183  
1 1 1 9   0   16 o 83.493  2.9254 67396.38   4709.66   64062.34   6700.23   70652.44   6621.40   81.339  4.2805 85.444  4.0240 -4.104805      5.874950  
1 1 1 9   0   17 o 38.072  2.2945 14047.08   1679.18   12195.72   2401.93   15816.85   2348.41   35.360  3.5661 40.359  3.0353 -4.999012      4.682956  
1 1 1 9   0   18 o 53.687  2.4627 27890.65   2546.52   27241.20   3639.89   28513.29   3563.96   52.994  3.5775 54.233  3.4203 -1.238880      4.949447  
1 1 1 9   0   19 o 42.474  2.3291 17472.38   1903.19   21230.00   2727.42   13906.30   2657.00   46.791  3.0346 37.770  3.6897 9.021442       4.777297  
1 1 1 9   0   20 o 38.015  2.2946 14005.10   1676.71   13431.72   2406.34   14546.20   2337.60   37.142  3.3922 38.684  3.1564 -1.542503      4.633570  
1 1 1 9   0   21 o 84.570  2.9408 69144.95   4795.66   70084.82   6849.06   68240.97   6717.04   85.092  4.1807 83.964  4.1554 1.128281       5.894474  
1 1 1 9   0   22 o 20.117  2.3862 3962.66    909.017   5280.27    1295.68   2685.51    1275.64   23.197  2.9596 16.355  4.0581 6.841366       5.022704  
1 1 1 9   0   23 o 34.228  2.3181 11364.61   1523.28   12221.32   2216.34   10597.62   2097.08   35.425  3.2768 32.960  3.3407 2.465111       4.679458  
1 1 1 9   1   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   1   1  o 117.300 3.5697 132984.09  8077.18   124647.40  11453.20  141232.91  11392.75  113.496 5.2395 120.840 4.8920 -7.344803      7.168265  
1 1 1 9   1   2  o 216.645 5.7571 453528.81  24065.72  484382.59  34083.14  422852.19  33985.20  223.833 7.8971 209.094 8.4336 14.73915       11.55373  
1 1 1 9   1   3  o 73.004  2.7545 51535.65   3876.53   45297.98   5495.86   57711.88   5468.72   68.364  4.1827 77.222  3.6776 -8.857849      5.569575  
1 1 1 9   1   4  o 121.709 3.6648 143164.80  8604.01   141013.00  12189.90  145301.09  12146.03  120.732 5.2406 122.561 5.1430 -1.829437      7.342690  
1 1 1 9   1   5  o 128.891 3.8045 160555.20  9459.71   166600.09  13415.36  154577.00  13341.03  131.245 5.3038 126.405 5.4781 4.839920       7.624902  
1 1 1 9   1   6  o 126.351 3.7531 154291.91  9147.74   156968.30  12976.76  151648.09  12897.33  127.389 5.2863 125.205 5.3462 2.183746       7.518429  
1 1 1 9   1   7  o 47.636  2.3906 21966.90   2192.21   23134.21   3114.71   20821.03   3085.99   48.834  3.3224 46.305  3.4763 2.528954       4.808660  
1 1 1 9   1   8  o 167.705 6.6117 271998.09  21371.61  271998.09  21371.61  0.0000     0.0000    167.705 6.6117 ?       ?      0.000000       6.611708  
1 1 1 9   1   9  f 154.876 6.1707 231984.00  18419.44  0.0000     0.0000    231984.00  18419.44  ?       ?      154.876 6.1707 0.000000       6.170667  
1 1 1 9   1   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   1   11 f 49.891  3.4739 24151.45   3326.19   24151.45   3326.19   0.0000     0.0000    49.891  3.4739 ?       ?      0.000000       3.473900  
1 1 1 9   1   12 o 172.341 4.7395 287016.31  15759.35  301367.00  22362.03  272856.31  22212.89  176.542 6.5704 167.960 6.8626 8.582108       9.500791  
1 1 1 9   1   13 o 251.441 6.5668 610896.12  31860.34  641577.00  45137.05  580430.81  44978.00  257.605 9.0872 244.990 9.5247 12.61568       13.16423  
1 1 1 9   1   14 o 76.435  2.7943 56488.84   4117.79   56488.69   5871.12   56488.99   5776.88   76.381  3.9941 76.385  3.9293 -0.3570557E-02 5.602865  
1 1 1 9   1   15 o 30.347  2.2634 8942.15    1316.95   8293.32    1879.37   9568.13    1845.97   29.108  3.4077 31.326  3.0916 -2.218491      4.601117  
1 1 1 9   1   16 o 23.020  2.2250 5164.76    976.830   6970.15    1399.34   3448.85    1364.22   26.726  2.7504 18.548  3.9308 8.177685       4.797466  
1 1 1 9   1   17 o 34.207  2.2698 11348.20   1490.93   9656.02    2143.69   12933.65   2074.98   31.417  3.5980 36.477  2.9712 -5.060053      4.666207  
1 1 1 9   1   18 o 71.308  2.7199 49171.02   3738.68   49469.26   5332.60   48882.69   5243.10   71.471  3.8780 71.047  3.8355 0.4239426      5.454390  
1 1 1 9   1   19 f 16.402  2.3036 2648.69    709.600   3104.27    1022.93   2226.10    985.187   17.670  3.1112 14.885  3.4883 2.784476       4.674222  
1 1 1 9   1   20 o 58.756  2.5311 33397.28   2865.30   32461.89   4104.62   34286.32   4001.65   57.863  3.6924 59.485  3.4988 -1.621944      5.086807  
1 1 1 9   1   21 o 36.272  2.3178 12755.97   1615.13   12124.49   2320.15   13349.72   2249.75   35.267  3.4507 37.046  3.1751 -1.779953      4.689240  
1 1 1 9   1   22 o 44.790  2.3742 19425.67   2046.33   19910.77   2950.02   18975.78   2840.96   45.282  3.3982 44.203  3.3530 1.078671       4.773931  
1 1 1 9   1   23 o 44.092  2.3851 18827.15   2023.40   20733.87   2928.12   17084.58   2799.25   46.221  3.3021 41.918  3.4895 4.302315       4.804239  
1 1 1 9   2   0  o 174.157 4.7912 293096.81  16098.98  299462.31  22794.66  286761.81  22740.24  175.977 6.7197 172.194 6.8520 3.782883       9.597056  
1 1 1 9   2   1  o 227.755 6.0315 501233.59  26505.83  495060.91  37517.60  507384.81  37452.28  226.264 8.6016 229.072 8.4806 -2.807495      12.07928  
1 1 1 9   2   2  o 210.965 5.6387 430061.09  22952.46  425328.59  32508.96  434765.00  32410.63  209.722 8.0415 212.043 7.9287 -2.321320      11.29286  
1 1 1 9   2   3  o 113.541 3.4987 124599.60  7662.46   125338.20  10859.67  123867.40  10813.19  113.823 4.9522 113.152 4.9604 0.6714249      7.009274  
1 1 1 9   2   4  o 44.202  2.3575 18919.68   2005.15   14583.50   2849.53   23172.73   2822.08   38.670  3.8675 48.896  3.0031 -10.22615      4.896571  
1 1 1 9   2   5  o 178.715 4.9031 308637.41  16906.30  305995.59  23961.44  311256.31  23857.13  177.878 6.9889 179.407 6.8986 -1.528381      9.820116  
1 1 1 9   2   6  o 62.238  3.6876 37534.57   4412.39   37534.57   4412.39   0.0000     0.0000    62.238  3.6876 ?       ?      0.000000       3.687568  
1 1 1 9   2   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   2   8  o 105.244 3.3382 107061.60  6776.35   102162.50  9629.27   111868.10  9537.79   102.745 4.8668 107.536 4.6033 -4.791840      6.698933  
1 1 1 9   2   9  o 53.004  2.4733 27186.86   2524.78   23986.67   3604.95   30267.81   3537.16   49.697  3.7846 55.891  3.2916 -6.193691      5.015781  
1 1 1 9   2   10 o 85.544  4.1591 70828.01   6850.33   0.0000     0.0000    70828.01   6850.33   ?       ?      85.544  4.1591 0.000000       4.159063  
1 1 1 9   2   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   2   12 o 223.840 8.4375 484496.41  36408.26  484496.41  36408.26  0.0000     0.0000    223.840 8.4375 ?       ?      0.000000       8.437450  
1 1 1 9   2   13 o 171.122 4.7157 282969.91  15569.23  295539.19  22121.96  270633.69  21915.92  174.824 6.5639 167.276 6.7983 7.548645       9.450008  
1 1 1 9   2   14 f 37.431  2.2954 13580.11   1651.31   16339.32   2375.01   10997.94   2297.54   41.025  3.0189 33.556  3.6017 7.468723       4.699550  
1 1 1 9   2   15 o 121.382 3.6468 142395.70  8538.86   154193.91  12145.35  130864.00  12007.38  126.268 4.9905 116.292 5.3609 9.976616       7.324226  
1 1 1 9   2   16 o 110.520 3.4409 118060.10  7335.16   113977.10  10441.93  122037.80  10306.36  108.530 4.9954 112.320 4.7622 -3.790131      6.901596  
1 1 1 9   2   17 o 112.585 3.4764 122511.00  7549.60   123650.60  10748.95  121401.60  10605.98  113.054 4.9351 112.020 4.9146 1.033897       6.964799  
1 1 1 9   2   18 o 40.656  2.3227 16012.34   1816.08   16311.98   2616.30   15733.72   2522.90   40.965  3.3359 40.233  3.2754 0.7325935      4.675057  
1 1 1 9   2   19 o 102.146 3.2719 100852.50  6445.94   100541.10  9195.66   101153.20  9038.25   101.933 4.6838 102.248 4.5889 -0.3147507     6.557166  
1 1 1 9   2   20 o 96.014  3.1475 89111.48   5828.21   94662.73   8333.27   83796.10   8154.31   98.916  4.3732 93.045  4.5518 5.870804       6.312171  
1 1 1 9   2   21 o 67.282  2.6589 43779.43   3448.03   47977.79   4952.69   39830.61   4803.25   70.394  3.6557 64.107  3.8981 6.286705       5.344086  
1 1 1 9   2   22 o 45.756  2.3964 20271.59   2110.22   22852.11   3058.94   17928.44   2914.86   48.537  3.2827 42.943  3.5463 5.593613       4.832443  
1 1 1 9   3   0  o 33.300  2.2321 10755.61   1427.16   10696.61   2031.89   10813.06   2004.99   33.127  3.2165 33.315  3.1539 -0.1875114     4.504741  
1 1 1 9   3   1  o 181.229 4.9545 317379.31  17324.02  321572.19  24523.63  313202.50  24476.16  182.357 6.9765 179.961 7.0563 2.395416       9.922817  
1 1 1 9   3   2  o 34.381  2.2442 11462.82   1481.96   15156.02   2122.86   7952.05    2069.77   39.519  2.7997 28.436  3.8692 11.08286       4.775897  
1 1 1 9   3   3  o 194.852 5.2666 366883.69  19799.96  384410.59  28031.59  349432.00  27971.27  199.392 7.2919 190.078 7.6355 9.314133       10.55806  
1 1 1 9   3   4  o 102.141 3.2808 100842.70  6463.08   97420.86   9156.97   104239.60  9123.47   100.333 4.7392 103.800 4.5624 -3.467377      6.578458  
1 1 1 9   3   5  o 98.413  4.5635 93721.37   8649.66   93721.37   8649.66   0.0000     0.0000    98.413  4.5635 ?       ?      0.000000       4.563525  
1 1 1 9   3   6  o 92.519  4.3619 82837.16   7771.66   0.0000     0.0000    82837.16   7771.66   ?       ?      92.519  4.3619 0.000000       4.361925  
1 1 1 9   3   7  o 148.897 4.2525 214251.20  12215.68  199928.41  17338.54  228367.80  17213.29  143.756 6.2604 153.676 5.8104 -9.920502      8.541279  
1 1 1 9   3   8  o 172.838 4.7783 288674.19  15934.14  278908.81  22595.73  298334.00  22473.32  169.814 6.9045 175.647 6.6371 -5.833740      9.577201  
1 1 1 9   3   9  o 77.812  2.8422 58542.84   4263.89   52164.94   6080.13   64714.86   5981.19   73.374  4.3098 81.778  3.7976 -8.403702      5.744249  
1 1 1 9   3   10 o 160.227 4.4990 248092.70  13907.63  236310.70  19758.41  259662.41  19579.52  156.300 6.5604 163.868 6.1981 -7.567780      9.025279  
1 1 1 9   3   11 o 113.065 4.8978 123671.50  10669.13  0.0000     0.0000    123671.50  10669.13  ?       ?      113.065 4.8978 0.000000       4.897820  
1 1 1 9   3   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   3   13 o 20.167  3.3780 4034.12    1269.12   4034.12    1269.12   0.0000     0.0000    20.167  3.3780 ?       ?      0.000000       3.377976  
1 1 1 9   3   14 o 99.551  3.2162 95795.70   6175.26   106355.70  8830.63   85689.48   8638.80   104.858 4.3703 94.082  4.7702 10.77655       6.469499  
1 1 1 9   3   15 o 44.896  2.3835 19518.20   2059.15   18796.19   2971.85   20184.90   2855.76   43.979  3.5287 45.604  3.2642 -1.625481      4.806904  
1 1 1 9   3   16 o 59.578  2.5533 34337.08   2930.91   35298.26   4221.31   33442.45   4072.56   60.352  3.6387 58.740  3.6075 1.611916       5.123905  
1 1 1 9   3   17 f 25.620  2.2547 6386.95    1104.18   4817.60    1611.81   7774.73    1515.70   22.004  3.9376 28.235  2.8172 -6.231129      4.841606  
1 1 1 9   3   18 o 49.329  2.4402 23553.77   2317.44   19656.68   3339.20   27174.93   3218.82   44.951  3.8847 52.956  3.1618 -8.004555      5.008760  
1 1 1 9   3   19 o 49.536  2.4304 23751.62   2317.91   23726.51   3360.95   23774.39   3200.93   49.443  3.5434 49.505  3.3681 -0.6235504E-01 4.888744  
1 1 1 9   3   20 o 57.170  2.5107 31620.94   2765.22   37543.62   4007.28   26237.17   3820.61   62.265  3.3448 51.985  3.8325 10.27935       5.086868  
1 1 1 9   3   21 f 55.389  2.4949 29684.02   2661.90   35508.37   3856.53   24384.23   3678.76   60.550  3.3106 50.106  3.8308 10.44452       5.063096  
1 1 1 9   4   0  o 150.317 4.2613 218357.00  12357.77  223471.50  17507.33  213278.30  17445.88  152.011 5.9753 148.494 6.0965 3.517731       8.536489  
1 1 1 9   4   1  o 176.567 4.8479 301262.09  16515.11  311475.09  23375.02  291082.59  23336.81  179.475 6.7561 173.483 6.9798 5.992111       9.714006  
1 1 1 9   4   2  o 177.204 4.8585 303440.41  16611.01  314039.19  23528.10  292907.19  23455.09  180.213 6.7724 174.026 6.9932 6.186523       9.735050  
1 1 1 9   4   3  o 99.377  3.2341 95461.90   6198.57   65564.91   8778.45   125191.40  8753.82   82.214  5.5617 113.794 3.9895 -31.58059      6.844607  
1 1 1 9   4   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   4   5  o 81.933  2.9122 64903.66   4600.69   54415.81   6539.51   75181.48   6473.71   74.932  4.5404 88.156  3.8115 -13.22370      5.928141  
1 1 1 9   4   6  o 168.255 4.6833 273571.69  15203.00  249237.41  21558.47  297645.00  21442.56  160.508 6.9715 175.455 6.3386 -14.94688      9.422330  
1 1 1 9   4   7  o 131.522 3.8694 167175.50  9817.42   169151.50  13951.64  165237.50  13817.20  132.241 5.4748 130.699 5.4864 1.542068       7.750731  
1 1 1 9   4   8  o 35.343  2.2950 12112.17   1557.94   12530.07   2224.90   11710.15   2182.22   35.876  3.2464 34.668  3.2992 1.208591       4.628547  
1 1 1 9   4   9  o 180.791 4.9587 315850.81  17296.68  307856.09  24549.52  323731.59  24373.83  178.413 7.1394 182.971 6.9102 -4.558334      9.935938  
1 1 1 9   4   10 o 55.378  2.5008 29672.81   2667.62   29320.09   3826.98   30006.17   3720.44   54.985  3.6242 55.636  3.4801 -0.6515579     5.024515  
1 1 1 9   4   11 o 90.182  3.0584 78620.99   5318.73   72670.68   7606.08   84314.77   7440.31   86.632  4.5623 93.352  4.1373 -6.720474      6.158892  
1 1 1 9   4   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   4   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   4   14 o 47.764  2.4155 22085.24   2220.88   20381.37   3202.34   23664.13   3082.66   45.797  3.6509 49.398  3.2494 -3.600388      4.887548  
1 1 1 9   4   15 o 21.060  2.2784 4332.69    911.888   5220.13    1334.32   3555.00    1249.10   23.047  3.0745 18.879  3.5564 4.168400       4.701139  
1 1 1 9   4   16 o 43.476  2.3608 18305.18   1974.75   17932.71   2863.82   18642.83   2726.66   42.954  3.4822 43.820  3.2451 -0.8658981     4.759861  
1 1 1 9   4   17 o 79.325  2.8794 60839.70   4403.65   57078.97   6333.13   64360.02   6127.37   76.765  4.2890 81.548  3.9021 -4.783012      5.798428  
1 1 1 9   4   18 o 19.669  2.3136 3787.16    862.019   5499.83    1244.80   2209.04    1194.90   23.704  2.7714 14.887  4.0497 8.817788       4.907212  
1 1 1 9   4   19 o 63.684  2.6229 39227.65   3218.96   39047.45   4660.42   39392.05   4451.35   63.476  3.8194 63.768  3.6296 -0.2915878     5.268954  
1 1 1 9   4   20 o 31.731  2.3016 9773.16    1400.78   12095.70   2051.36   7744.02    1917.41   35.262  3.0421 28.088  3.6189 7.174301       4.727614  
1 1 1 9   4   21 o 14.846  2.5525 2188.96    705.463   1969.26    1004.69   2402.62    990.802   14.026  3.6682 15.472  3.4082 -1.446351      5.007101  
1 1 1 9   5   0  o 98.265  3.1814 93337.30   6029.39   101222.30  8543.52   85513.54   8510.28   102.294 4.3345 93.988  4.7035 8.305214       6.396195  
1 1 1 9   5   1  o 265.188 6.9238 679522.38  35429.04  577214.38  50117.76  781720.12  50090.71  244.262 10.650 284.382 9.1325 -40.11964      14.02945  
1 1 1 9   5   2  o 86.114  4.2164 71776.71   6990.67   71776.71   6990.67   0.0000     0.0000    86.114  4.2164 ?       ?      0.000000       4.216373  
1 1 1 9   5   3  o 114.165 4.9670 126092.20  10924.89  0.0000     0.0000    126092.20  10924.89  ?       ?      114.165 4.9670 0.000000       4.967001  
1 1 1 9   5   4  o 23.286  2.2679 5285.37    1006.94   4223.12    1415.69   6373.04    1432.53   20.601  3.6941 25.519  2.9617 -4.918516      4.734753  
1 1 1 9   5   5  o 197.622 5.3421 377386.09  20369.37  353936.91  28851.39  400690.41  28762.10  191.293 7.8263 203.574 7.3278 -12.28116      10.72138  
1 1 1 9   5   6  o 117.160 3.5808 132668.09  8092.37   119810.40  11494.64  145303.00  11394.68  111.261 5.3654 122.575 4.8230 -11.31387      7.214528  
1 1 1 9   5   7  o 84.959  2.9764 69783.00   4875.96   52904.04   6938.04   86255.65   6854.02   73.857  4.8918 94.438  3.7656 -20.58107      6.173291  
1 1 1 9   5   8  o 124.562 3.7401 149956.00  8986.77   133878.09  12770.83  165727.20  12648.46  117.613 5.6390 130.912 5.0122 -13.29860      7.544577  
1 1 1 9   5   9  o 133.228 3.9278 171540.00  10094.93  150952.80  14362.91  191638.59  14191.41  124.889 5.9724 140.780 5.2289 -15.89130      7.937929  
1 1 1 9   5   10 o 140.541 4.0668 190884.91  11026.28  186324.20  15700.70  195323.09  15488.49  138.786 5.8712 142.113 5.6548 -3.326599      8.151501  
1 1 1 9   5   11 o 68.944  2.6923 45968.18   3577.77   44885.71   5147.62   46979.75   4976.19   68.066  3.9328 69.653  3.7128 -1.586891      5.408469  
1 1 1 9   5   12 o 86.187  2.9740 71812.68   4942.70   74572.27   7089.97   69203.37   6894.22   87.780  4.1945 84.551  4.2357 3.228447       5.961091  
1 1 1 9   5   13 o 182.646 7.0454 322601.00  24804.49  0.0000     0.0000    322601.00  24804.49  ?       ?      182.646 7.0454 0.000000       7.045401  
1 1 1 9   5   14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   5   15 o 18.435  3.3817 3385.62    1159.61   3385.62    1159.61   0.0000     0.0000    18.435  3.3817 ?       ?      0.000000       3.381684  
1 1 1 9   5   16 o 80.973  2.8935 63392.11   4517.43   65536.95   6491.16   61377.66   6290.77   82.282  4.0979 79.621  4.1050 2.660858       5.800297  
1 1 1 9   5   17 o 54.727  2.4816 28979.41   2615.97   33473.88   3784.79   24868.26   3619.79   58.783  3.3478 50.611  3.7297 8.171535       5.011807  
1 1 1 9   5   18 o 22.303  2.2943 4853.77    974.082   3154.47    1440.92   6283.93    1321.89   17.720  4.2627 25.362  2.7424 -7.642130      5.068675  
1 1 1 9   5   19 f 11.810  2.6531 1400.46    590.291   1744.81    867.622   1103.70    805.437   13.194  3.3879 10.804  3.4338 2.389141       4.823778  
1 1 1 9   5   20 o 36.318  2.3329 12788.85   1627.60   12012.96   2370.46   13480.91   2238.74   35.093  3.5463 37.232  3.1429 -2.139259      4.738565  
1 1 1 9   6   0  o 184.774 7.1270 330161.09  25384.05  330161.09  25384.05  0.0000     0.0000    184.774 7.1270 ?       ?      0.000000       7.126990  
1 1 1 9   6   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   6   2  o 104.161 3.3049 104868.70  6639.69   92645.43   9401.62   117031.50  9378.31   97.824  4.9930 110.002 4.4237 -12.17761      6.670763  
1 1 1 9   6   3  o 151.259 4.2962 221101.00  12537.10  155472.50  17733.78  286675.69  17726.49  126.681 7.2794 172.221 5.3362 -45.54054      9.025730  
1 1 1 9   6   4  o 64.646  2.6239 40419.77   3269.03   35069.34   4618.08   45793.61   4628.16   60.132  3.9995 68.777  3.4959 -8.644878      5.311991  
1 1 1 9   6   5  o 173.483 4.7848 290833.59  16015.28  274922.81  22674.89  306672.00  22623.25  168.591 6.9795 178.090 6.5892 -9.499542      9.598480  
1 1 1 9   6   6  o 163.138 4.5486 257185.00  14316.65  260765.70  20284.90  253631.00  20208.91  164.208 6.4089 161.940 6.4749 2.268082       9.110359  
1 1 1 9   6   7  o 196.323 5.3177 372444.59  20142.99  340378.31  28538.74  404277.09  28434.53  187.584 7.8955 204.489 7.2115 -16.90453      10.69324  
1 1 1 9   6   8  o 82.997  2.9284 66598.92   4686.40   58490.61   6673.02   74490.05   6583.04   77.701  4.4658 87.745  3.8946 -10.04382      5.925446  
1 1 1 9   6   9  o 152.725 4.3365 225409.41  12777.48  209241.50  18153.25  241284.50  17988.05  147.066 6.4070 157.965 5.9069 -10.89919      8.714422  
1 1 1 9   6   10 o 108.319 3.3942 113406.20  7091.42   110554.80  10117.02  116160.20  9942.81   106.888 4.9142 109.579 4.7094 -2.690849      6.806485  
1 1 1 9   6   11 o 59.840  2.5447 34638.64   2933.98   34306.96   4227.00   34946.99   4075.68   59.491  3.6974 60.056  3.5297 -0.5645943     5.111706  
1 1 1 9   6   12 o 91.794  3.0854 81454.31   5461.85   77917.20   7817.28   84827.87   7634.40   89.715  4.5265 93.632  4.2330 -3.917450      6.197382  
1 1 1 9   6   13 o 65.051  2.6432 40927.79   3313.65   38465.22   4755.75   43251.40   4619.63   62.993  3.9289 66.830  3.5926 -3.837486      5.323753  
1 1 1 9   6   14 o 66.777  3.7106 43190.66   4766.38   0.0000     0.0000    43190.66   4766.38   ?       ?      66.777  3.7106 0.000000       3.710600  
1 1 1 9   6   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   6   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   6   17 o 63.564  3.8026 39153.97   4646.57   39153.97   4646.57   0.0000     0.0000    63.564  3.8026 ?       ?      0.000000       3.802595  
1 1 1 9   6   18 o 38.225  2.3251 14161.20   1708.32   14175.24   2497.15   14148.85   2342.15   38.161  3.4248 38.144  3.2092 0.1707458E-01  4.693400  
1 1 1 9   6   19 o 69.248  2.7006 46373.75   3604.66   49909.74   5210.74   43128.63   4991.83   71.795  3.7714 66.718  3.8911 5.076637       5.418861  
1 1 1 9   7   0  o 126.502 3.7892 154661.41  9246.61   0.0000     0.0000    154661.41  9246.61   ?       ?      126.502 3.7892 0.000000       3.789191  
1 1 1 9   7   1  o 43.631  3.3335 18489.10   2787.55   0.0000     0.0000    18489.10   2787.55   ?       ?      43.631  3.3335 0.000000       3.333494  
1 1 1 9   7   2  o 100.658 3.2291 97935.55   6268.92   97664.08   8861.58   98207.52   8869.61   100.465 4.5794 100.746 4.5707 -0.2801056     6.470089  
1 1 1 9   7   3  o 212.411 5.6609 435973.41  23200.84  368952.41  32790.80  503159.41  32831.13  195.278 8.7170 228.150 7.4614 -32.87230      11.47422  
1 1 1 9   7   4  o 157.538 4.4255 239834.70  13450.80  236016.00  19004.17  243668.09  19040.49  156.213 6.3125 158.732 6.2234 -2.519760      8.864382  
1 1 1 9   7   5  o 191.768 5.1949 355362.50  19221.41  345619.59  27202.42  365077.91  27163.97  189.043 7.4657 194.308 7.2516 -5.264877      10.40784  
1 1 1 9   7   6  o 51.551  2.4318 25717.91   2414.17   21314.44   3425.28   30064.63   3403.14   46.827  3.8208 55.709  3.1764 -8.881748      4.968708  
1 1 1 9   7   7  f 130.720 3.8422 165142.20  9689.00   170152.80  13728.10  160169.09  13676.67  132.637 5.3705 128.674 5.5166 3.962769       7.699031  
1 1 1 9   7   8  o 43.657  2.3482 18456.85   1972.51   16769.69   2799.50   20120.24   2779.70   41.524  3.5242 45.537  3.1809 -4.012039      4.747445  
1 1 1 9   7   9  o 63.535  2.5935 39043.88   3175.58   37195.15   4532.06   40827.03   4450.94   61.948  3.8067 64.926  3.5634 -2.978676      5.214281  
1 1 1 9   7   10 o 75.186  2.7835 54660.01   4034.63   48199.19   5769.25   60844.33   5644.45   70.523  4.2558 79.294  3.6962 -8.770760      5.636816  
1 1 1 9   7   11 o 79.015  2.8423 60364.95   4330.20   59313.77   6195.97   61368.56   6054.14   78.267  4.1137 79.623  3.9495 -1.356148      5.702689  
1 1 1 9   7   12 o 41.922  2.3402 17023.16   1887.10   14472.81   2704.56   19442.86   2634.36   38.540  3.6784 44.768  3.0656 -6.228035      4.788317  
1 1 1 9   7   13 o 125.159 3.7417 151395.41  9033.81   144780.91  12861.38  157836.70  12691.80  122.327 5.4579 127.747 5.1551 -5.419601      7.507595  
1 1 1 9   7   14 o 127.394 3.7676 156846.20  9258.89   170026.00  13191.29  144048.09  12998.91  132.596 5.1613 122.014 5.5310 10.58199       7.565080  
1 1 1 9   7   15 o 28.465  2.2986 7874.88    1252.83   9897.72    1796.44   5959.45    1748.10   31.880  2.9514 24.553  3.8100 7.326254       4.819397  
1 1 1 9   7   16 o 21.844  2.4221 4663.98    1004.59   3419.35    1411.43   5941.89    1430.17   18.457  4.0693 24.615  3.0755 -6.157660      5.100767  
1 1 1 9   7   17 o 28.045  3.1295 7689.35    1666.11   0.0000     0.0000    7689.35    1666.11   ?       ?      28.045  3.1295 0.000000       3.129474  
1 1 1 9   7   18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   8   0  o 80.415  2.8954 62521.80   4489.10   0.0000     0.0000    62521.80   4489.10   ?       ?      80.415  2.8954 0.000000       2.895372  
1 1 1 9   8   1  o 96.221  3.1777 89497.33   5896.80   0.0000     0.0000    89497.33   5896.80   ?       ?      96.221  3.1777 0.000000       3.177709  
1 1 1 9   8   2  o 142.949 4.1517 197480.80  11449.18  0.0000     0.0000    197480.80  11449.18  ?       ?      142.949 4.1517 0.000000       4.151697  
1 1 1 9   8   3  o 57.986  3.5879 32591.42   3998.20   0.0000     0.0000    32591.42   3998.20   ?       ?      57.986  3.5879 0.000000       3.587942  
1 1 1 9   8   4  o 235.890 6.2026 537675.88  28231.48  477068.41  39888.30  598509.12  39962.50  222.079 9.3213 248.824 8.3280 -26.74467      12.49968  
1 1 1 9   8   5  o 114.400 3.4973 126490.00  7717.52   124795.70  10902.51  128191.50  10925.97  113.575 4.9828 115.115 4.9261 -1.540222      7.006757  
1 1 1 9   8   6  o 36.569  2.2711 12962.56   1595.99   9250.02    2240.86   16784.48   2273.63   30.709  3.8638 41.595  2.8476 -10.88583      4.799803  
1 1 1 9   8   7  o 117.425 3.5639 133265.70  8072.60   113459.60  11417.58  153063.50  11415.20  108.259 5.4789 125.815 4.7064 -17.55565      7.222769  
1 1 1 9   8   8  o 138.461 4.0090 185275.50  10708.57  161953.30  15171.95  208427.91  15116.62  129.364 6.0900 146.822 5.3402 -17.45769      8.099756  
1 1 1 9   8   9  o 20.117  2.2350 3956.11    853.668   3163.80    1206.31   4750.96    1208.23   17.777  3.6364 21.989  2.9171 -4.212063      4.661838  
1 1 1 9   8   10 o 57.851  2.4939 32376.88   2779.74   29751.69   3965.21   34913.79   3897.95   55.383  3.7291 60.036  3.3756 -4.653561      5.029957  
1 1 1 9   8   11 o 44.845  2.3403 19471.54   2019.82   17595.43   2877.25   21294.36   2836.10   42.541  3.5341 46.855  3.1527 -4.313622      4.735922  
1 1 1 9   8   12 o 42.428  2.3312 17434.52   1902.81   16323.78   2714.47   18507.62   2668.08   40.970  3.4632 43.664  3.1860 -2.694019      4.705761  
1 1 1 9   8   13 o 103.358 3.2816 103259.30  6541.97   105228.90  9303.58   101333.00  9200.76   104.289 4.6309 102.335 4.6678 1.954338       6.575240  
1 1 1 9   8   14 o 56.514  2.4985 30900.07   2720.15   28821.13   3885.51   32898.33   3809.36   54.507  3.7134 58.271  3.3999 -3.763813      5.034720  
1 1 1 9   8   15 o 80.359  2.8715 62434.48   4449.07   55243.84   6359.42   69327.77   6226.54   75.511  4.3797 84.647  3.8188 -9.135696      5.810741  
1 1 1 9   8   16 o 30.451  2.2373 9002.17    1306.53   10957.89   1876.32   7161.35    1820.37   33.560  2.9242 26.997  3.5796 6.562479       4.622162  
1 1 1 9   8   17 o 47.729  2.3897 22052.02   2195.68   24531.66   3151.94   19714.32   3060.39   50.298  3.2625 45.045  3.5466 5.252892       4.818933  
1 1 1 9   9   0  o 159.959 4.5118 247265.30  13923.75  0.0000     0.0000    247265.30  13923.75  ?       ?      159.959 4.5118 0.000000       4.511817  
1 1 1 9   9   1  f 116.368 3.5638 130879.10  7999.48   0.0000     0.0000    130879.10  7999.48   ?       ?      116.368 3.5638 0.000000       3.563793  
1 1 1 9   9   2  o 205.236 5.5295 407027.59  21896.61  0.0000     0.0000    407027.59  21896.61  ?       ?      205.236 5.5295 0.000000       5.529533  
1 1 1 9   9   3  o 167.014 4.6568 269552.81  15005.23  0.0000     0.0000    269552.81  15005.23  ?       ?      167.014 4.6568 0.000000       4.656757  
1 1 1 9   9   4  o 198.723 5.3899 381608.19  20666.02  0.0000     0.0000    381608.19  20666.02  ?       ?      198.723 5.3899 0.000000       5.389881  
1 1 1 9   9   5  o 146.915 4.2154 208586.50  11947.58  0.0000     0.0000    208586.50  11947.58  ?       ?      146.915 4.2154 0.000000       4.215365  
1 1 1 9   9   6  o 135.152 5.5660 176677.91  14496.59  0.0000     0.0000    176677.91  14496.59  ?       ?      135.152 5.5660 0.000000       5.566000  
1 1 1 9   9   7  o 85.706  2.9371 71011.85   4854.12   64926.77   6845.97   77164.23   6883.72   81.884  4.3447 89.304  4.0015 -7.419868      5.906669  
1 1 1 9   9   8  o 45.972  2.3310 20459.90   2062.74   16449.24   2905.19   24537.31   2929.27   41.108  3.6990 50.319  3.0284 -9.211010      4.780601  
1 1 1 9   9   9  o 61.033  2.5201 36030.49   2964.00   31564.77   4196.88   40474.34   4186.59   57.046  3.8318 64.655  3.3645 -7.609261      5.099264  
1 1 1 9   9   10 o 42.161  2.2818 17214.27   1850.98   15234.58   2619.34   19188.96   2616.03   39.569  3.4626 44.473  3.0646 -4.903728      4.623993  
1 1 1 9   9   11 o 57.148  3.5194 31655.47   3865.39   0.0000     0.0000    31655.47   3865.39   ?       ?      57.148  3.5194 0.000000       3.519431  
1 1 1 9   9   12 o 39.441  2.2844 15071.58   1732.56   19835.52   2464.20   10414.32   2436.45   45.235  2.8351 32.603  3.9502 12.63191       4.862239  
1 1 1 9   9   13 o 47.501  2.3713 21842.13   2168.46   20045.54   3080.21   23607.46   3053.28   45.425  3.5391 49.340  3.2220 -3.915195      4.786052  
1 1 1 9   9   14 o 91.108  4.2752 80327.60   7501.15   0.0000     0.0000    80327.60   7501.15   ?       ?      91.108  4.2752 0.000000       4.275194  
1 1 1 9   9   15 o 13.755  2.4767 1883.10    633.709   2212.05    923.622   1590.52    871.082   14.844  3.3067 12.639  3.4657 2.204876       4.790110  
1 1 1 9   9   16 o 30.137  2.2329 8817.97    1290.31   9206.37    1838.71   8441.14    1811.14   30.717  3.1439 29.388  3.2452 1.329250       4.518313  
1 1 1 9   10  0  o 209.945 5.6456 425918.41  22869.20  0.0000     0.0000    425918.41  22869.20  ?       ?      209.945 5.6456 0.000000       5.645589  
1 1 1 9   10  1  o 89.263  3.0408 77028.34   5234.34   0.0000     0.0000    77028.34   5234.34   ?       ?      89.263  3.0408 0.000000       3.040838  
1 1 1 9   10  2  o 110.314 3.4461 117621.80  7332.65   0.0000     0.0000    117621.80  7332.65   ?       ?      110.314 3.4461 0.000000       3.446132  
1 1 1 9   10  3  o 191.045 5.2001 352688.19  19167.72  0.0000     0.0000    352688.19  19167.72  ?       ?      191.045 5.2001 0.000000       5.200080  
1 1 1 9   10  4  o 75.430  2.8099 55016.17   4086.01   0.0000     0.0000    55016.17   4086.01   ?       ?      75.430  2.8099 0.000000       2.809863  
1 1 1 9   10  5  o 59.305  2.5727 34024.57   2939.50   0.0000     0.0000    34024.57   2939.50   ?       ?      59.305  2.5727 0.000000       2.572708  
1 1 1 9   10  6  o 62.759  2.6201 38098.34   3168.56   0.0000     0.0000    38098.34   3168.56   ?       ?      62.759  2.6201 0.000000       2.620071  
1 1 1 9   10  7  o 50.069  2.4397 24264.51   2351.93   0.0000     0.0000    24264.51   2351.93   ?       ?      50.069  2.4397 0.000000       2.439679  
1 1 1 9   10  8  o 65.435  2.6450 41411.68   3335.59   0.0000     0.0000    41411.68   3335.59   ?       ?      65.435  2.6450 0.000000       2.645036  
1 1 1 9   10  9  o 21.404  2.2942 4474.50    933.528   0.0000     0.0000    4474.50    933.528   ?       ?      21.404  2.2942 0.000000       2.294178  
1 1 1 9   10  10 o 84.411  2.9643 68887.06   4824.71   0.0000     0.0000    68887.06   4824.71   ?       ?      84.411  2.9643 0.000000       2.964251  
1 1 1 9   10  11 o 12.043  3.1935 1449.92    754.724   0.0000     0.0000    1449.92    754.724   ?       ?      12.043  3.1935 0.000000       3.193515  
1 1 1 9   10  12 o 92.546  4.3237 82882.00   7706.22   0.0000     0.0000    82882.00   7706.22   ?       ?      92.546  4.3237 0.000000       4.323717  
1 1 1 9   10  13 o 27.617  3.1317 7459.42    1640.81   0.0000     0.0000    7459.42    1640.81   ?       ?      27.617  3.1317 0.000000       3.131671  
1 1 1 9   10  14 o 35.920  3.1635 12555.07   2172.09   0.0000     0.0000    12555.07   2172.09   ?       ?      35.920  3.1635 0.000000       3.163540  
1 1 1 9   10  15 f 23.346  3.1843 5360.40    1398.28   0.0000     0.0000    5360.40    1398.28   ?       ?      23.346  3.1843 0.000000       3.184292  
1 1 1 9   11  0  o 138.455 4.0150 185260.09  10724.33  0.0000     0.0000    185260.09  10724.33  ?       ?      138.455 4.0150 0.000000       4.015049  
1 1 1 9   11  1  o 76.124  2.8083 56031.28   4121.37   0.0000     0.0000    56031.28   4121.37   ?       ?      76.124  2.8083 0.000000       2.808255  
1 1 1 9   11  2  o 67.081  2.6609 43519.15   3440.25   0.0000     0.0000    43519.15   3440.25   ?       ?      67.081  2.6609 0.000000       2.660874  
1 1 1 9   11  3  o 152.670 4.3324 225246.30  12760.79  0.0000     0.0000    225246.30  12760.79  ?       ?      152.670 4.3324 0.000000       4.332446  
1 1 1 9   11  4  o 63.809  2.6099 39380.86   3209.34   0.0000     0.0000    39380.86   3209.34   ?       ?      63.809  2.6099 0.000000       2.609897  
1 1 1 9   11  5  o 69.751  2.6943 47048.75   3622.44   0.0000     0.0000    47048.75   3622.44   ?       ?      69.751  2.6943 0.000000       2.694254  
1 1 1 9   11  6  o 31.555  2.2557 9663.86    1365.57   0.0000     0.0000    9663.86    1365.57   ?       ?      31.555  2.2557 0.000000       2.255747  
1 1 1 9   11  7  o 6.8907  2.2486 440.100    343.847   0.0000     0.0000    440.100    343.847   ?       ?      6.8907  2.2486 0.000000       2.248566  
1 1 1 9   11  8  o 72.214  2.7311 50426.55   3801.93   0.0000     0.0000    50426.55   3801.93   ?       ?      72.214  2.7311 0.000000       2.731107  
1 1 1 9   11  9  o 23.208  2.2231 5248.66    984.224   0.0000     0.0000    5248.66    984.224   ?       ?      23.208  2.2231 0.000000       2.223103  
1 1 1 9   11  10 o 32.131  3.1217 10062.95   1912.69   0.0000     0.0000    10062.95   1912.69   ?       ?      32.131  3.1217 0.000000       3.121721  
1 1 1 9   11  11 o 48.433  3.3300 22757.81   3095.75   0.0000     0.0000    22757.81   3095.75   ?       ?      48.433  3.3300 0.000000       3.330011  
1 1 1 9   11  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   11  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   11  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   12  0  o 68.474  2.6726 45343.57   3527.39   0.0000     0.0000    45343.57   3527.39   ?       ?      68.474  2.6726 0.000000       2.672584  
1 1 1 9   12  1  o 47.963  2.3939 22268.54   2210.39   0.0000     0.0000    22268.54   2210.39   ?       ?      47.963  2.3939 0.000000       2.393917  
1 1 1 9   12  2  o 22.696  2.2532 5023.02    974.565   0.0000     0.0000    5023.02    974.565   ?       ?      22.696  2.2532 0.000000       2.253174  
1 1 1 9   12  3  o 71.048  2.7172 48813.59   3721.40   0.0000     0.0000    48813.59   3721.40   ?       ?      71.048  2.7172 0.000000       2.717222  
1 1 1 9   12  4  o 141.174 4.0637 192605.50  11067.55  0.0000     0.0000    192605.50  11067.55  ?       ?      141.174 4.0637 0.000000       4.063677  
1 1 1 9   12  5  f 59.104  2.5234 33792.59   2873.59   0.0000     0.0000    33792.59   2873.59   ?       ?      59.104  2.5234 0.000000       2.523370  
1 1 1 9   12  6  o 25.516  2.2345 6335.00    1090.00   0.0000     0.0000    6335.00    1090.00   ?       ?      25.516  2.2345 0.000000       2.234521  
1 1 1 9   12  7  o 72.378  2.7124 50655.43   3784.56   0.0000     0.0000    50655.43   3784.56   ?       ?      72.378  2.7124 0.000000       2.712354  
1 1 1 9   12  8  o 46.843  3.3002 21293.25   2966.41   0.0000     0.0000    21293.25   2966.41   ?       ?      46.843  3.3002 0.000000       3.300231  
1 1 1 9   12  9  o 48.061  3.3206 22410.28   3063.04   0.0000     0.0000    22410.28   3063.04   ?       ?      48.061  3.3206 0.000000       3.320558  
1 1 1 9   12  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   12  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   12  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   12  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   13  0  o 112.423 3.4600 122157.50  7503.06   0.0000     0.0000    122157.50  7503.06   ?       ?      112.423 3.4600 0.000000       3.459960  
1 1 1 9   13  1  o 84.613  2.9313 69213.67   4782.68   0.0000     0.0000    69213.67   4782.68   ?       ?      84.613  2.9313 0.000000       2.931312  
1 1 1 9   13  2  o 53.575  2.4470 27773.68   2525.09   0.0000     0.0000    27773.68   2525.09   ?       ?      53.575  2.4470 0.000000       2.446980  
1 1 1 9   13  3  o 25.532  2.2125 6342.10    1080.18   0.0000     0.0000    6342.10    1080.18   ?       ?      25.532  2.2125 0.000000       2.212465  
1 1 1 9   13  4  o 96.768  3.1463 90516.15   5871.91   0.0000     0.0000    90516.15   5871.91   ?       ?      96.768  3.1463 0.000000       3.146252  
1 1 1 9   13  5  o 58.011  2.4963 32555.51   2790.12   0.0000     0.0000    32555.51   2790.12   ?       ?      58.011  2.4963 0.000000       2.496316  
1 1 1 9   13  6  o 54.764  2.4362 29017.25   2570.11   0.0000     0.0000    29017.25   2570.11   ?       ?      54.764  2.4362 0.000000       2.436191  
1 1 1 9   13  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   13  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   13  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   13  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   13  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   13  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   14  0  o 136.202 3.9478 179280.41  10373.08  0.0000     0.0000    179280.41  10373.08  ?       ?      136.202 3.9478 0.000000       3.947775  
1 1 1 9   14  1  o 49.109  2.3756 23342.00   2246.37   0.0000     0.0000    23342.00   2246.37   ?       ?      49.109  2.3756 0.000000       2.375639  
1 1 1 9   14  2  o 75.199  2.7538 54676.68   3992.37   0.0000     0.0000    54676.68   3992.37   ?       ?      75.199  2.7538 0.000000       2.753753  
1 1 1 9   14  3  f 10.332  2.6014 1071.15    518.661   0.0000     0.0000    1071.15    518.661   ?       ?      10.332  2.6014 0.000000       2.601400  
1 1 1 9   14  4  o 62.857  3.6463 38279.79   4407.21   0.0000     0.0000    38279.79   4407.21   ?       ?      62.857  3.6463 0.000000       3.646256  
1 1 1 9   14  5  o 36.400  3.1948 12892.27   2223.08   0.0000     0.0000    12892.27   2223.08   ?       ?      36.400  3.1948 0.000000       3.194846  
1 1 1 9   14  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   14  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   14  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   14  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   14  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   14  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   15  0  o 33.673  2.2277 10996.73   1440.52   0.0000     0.0000    10996.73   1440.52   ?       ?      33.673  2.2277 0.000000       2.227683  
1 1 1 9   15  1  o 13.033  2.4066 1692.74    583.434   0.0000     0.0000    1692.74    583.434   ?       ?      13.033  2.4066 0.000000       2.406575  
1 1 1 9   15  2  f 62.173  2.5387 37387.21   3041.72   0.0000     0.0000    37387.21   3041.72   ?       ?      62.173  2.5387 0.000000       2.538658  
1 1 1 9   15  3  o 12.314  3.1464 1520.30    750.902   0.0000     0.0000    1520.30    750.902   ?       ?      12.314  3.1464 0.000000       3.146401  
1 1 1 9   15  4  f 27.805  2.1690 7510.55    1155.49   0.0000     0.0000    7510.55    1155.49   ?       ?      27.805  2.1690 0.000000       2.169035  
1 1 1 9   15  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   15  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   15  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   15  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   15  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   16  0  o 60.280  2.5272 35148.36   2935.48   0.0000     0.0000    35148.36   2935.48   ?       ?      60.280  2.5272 0.000000       2.527217  
1 1 1 9   16  1  o 21.073  2.3981 4343.70    958.611   0.0000     0.0000    4343.70    958.611   ?       ?      21.073  2.3981 0.000000       2.398071  
1 1 1 9   16  2  o 106.800 3.2892 110242.90  6775.97   0.0000     0.0000    110242.90  6775.97   ?       ?      106.800 3.2892 0.000000       3.289199  
1 1 1 9   16  3  o 18.635  2.1847 3399.17    771.295   0.0000     0.0000    3399.17    771.295   ?       ?      18.635  2.1847 0.000000       2.184655  
1 1 1 9   16  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   16  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   16  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   16  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   16  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   17  0  o 27.795  2.1970 7506.48    1169.70   0.0000     0.0000    7506.48    1169.70   ?       ?      27.795  2.1970 0.000000       2.196963  
1 1 1 9   17  1  o 49.510  3.5357 23790.21   3358.44   0.0000     0.0000    23790.21   3358.44   ?       ?      49.510  3.5357 0.000000       3.535743  
1 1 1 9   17  2  o 47.312  2.3477 21667.28   2138.38   0.0000     0.0000    21667.28   2138.38   ?       ?      47.312  2.3477 0.000000       2.347711  
1 1 1 9   17  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   17  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   17  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   17  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   18  0  o 20.340  2.4091 4050.82    927.966   0.0000     0.0000    4050.82    927.966   ?       ?      20.340  2.4091 0.000000       2.409125  
1 1 1 9   18  1  o 15.014  2.4651 2233.75    689.953   0.0000     0.0000    2233.75    689.953   ?       ?      15.014  2.4651 0.000000       2.465097  
1 1 1 9   18  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   18  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   18  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   18  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   19  0  o 5.6846  2.3242 104.921    404.783   0.0000     0.0000    104.921    404.783   ?       ?      5.6846  2.3242 0.000000       2.324158  
1 1 1 9   19  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   19  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   19  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 9   20  0  o 12.075  3.1132 1461.00    730.601   0.0000     0.0000    1461.00    730.601   ?       ?      12.075  3.1132 0.000000       3.113178  
1 1 1 9   20  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -29 4  o 10.471  3.0088 1081.69    640.605   105.751    956.970   1874.11    862.311   8.4146  3.5189 13.659  3.3051 -5.244480      4.827681  
1 1 1 10  -29 5  o 66.560  2.6774 42847.43   3434.49   38580.51   4938.88   46843.00   4779.26   63.078  4.0762 69.559  3.5697 -6.480492      5.418303  
1 1 1 10  -29 6  o 11.296  3.0868 1271.17    692.424   1391.19    917.390   1112.26    1055.55   11.985  3.6421 11.356  3.9407 0.6286507      5.366001  
1 1 1 10  -29 7  o 53.313  2.5070 27506.18   2573.93   24708.18   3698.74   30133.46   3584.13   50.440  3.8256 55.763  3.3435 -5.322918      5.080805  
1 1 1 10  -29 8  o 10.536  3.0772 1090.51    665.111   981.424    948.642   1195.97    932.777   10.710  3.7346 11.356  3.7034 -0.6460752     5.259500  
1 1 1 10  -29 9  o 19.455  2.6396 3721.79    966.165   3695.93    1385.36   3746.28    1348.13   19.221  3.8662 19.369  3.7395 -0.1481552     5.378796  
1 1 1 10  -29 10 o 30.700  2.4290 9157.89    1428.40   11029.58   2103.51   7556.29    1945.82   33.638  3.2797 27.725  3.7286 5.912451       4.965732  
1 1 1 10  -29 11 o 36.971  2.3870 13253.36   1695.19   12669.57   2436.40   13801.17   2360.13   36.049  3.5455 37.663  3.2774 -1.614647      4.828246  
1 1 1 10  -29 12 o 28.913  2.3972 8127.40    1326.49   7378.96    1894.60   8847.05    1857.82   27.399  3.6730 30.094  3.2480 -2.694912      4.903067  
1 1 1 10  -29 13 o 11.543  3.0298 1333.51    683.836   1180.23    937.289   1507.96    999.929   11.313  3.7137 12.485  3.8041 -1.171685      5.316261  
1 1 1 10  -28 0  o 19.719  2.4929 3814.65    928.177   3197.16    1426.21   4268.34    1222.50   17.839  4.2084 20.791  3.1426 -2.952240      5.252292  
1 1 1 10  -28 1  o 32.217  2.3377 10075.16   1444.58   11633.55   2128.76   8744.95    1966.74   34.560  3.2268 29.893  3.4713 4.666698       4.739416  
1 1 1 10  -28 2  o 38.463  2.3699 14339.43   1751.85   15963.19   2559.63   12908.58   2402.78   40.525  3.2991 36.399  3.4598 4.126507       4.780564  
1 1 1 10  -28 3  o 16.338  2.9399 2656.56    893.489   3665.24    1419.87   1995.26    1149.66   19.128  3.9736 14.195  4.0150 4.933288       5.648884  
1 1 1 10  -28 4  o 8.5310  2.9099 643.417    574.764   364.742    772.406   989.180    860.370   8.3030  3.2730 10.524  3.5606 -2.220530      4.836373  
1 1 1 10  -28 5  o 37.824  2.3802 13869.30   1729.86   11594.92   2470.97   16055.40   2422.54   34.446  3.7763 40.658  3.1089 -6.211784      4.891387  
1 1 1 10  -28 6  o 13.335  3.0665 1786.12    773.195   1370.03    1108.97   2179.73    1078.59   12.227  4.0407 14.745  3.7727 -2.517485      5.528188  
1 1 1 10  -28 7  o 23.627  2.4721 5449.14    1111.28   4897.00    1582.74   5985.98    1560.65   22.204  3.8293 24.671  3.3631 -2.466679      5.096461  
1 1 1 10  -28 8  o 13.443  3.0367 1814.66    769.686   1821.24    1089.84   1808.12    1087.17   13.597  3.9298 13.552  3.9274 0.4430199E-01  5.555864  
1 1 1 10  -28 9  o 16.953  2.8185 2849.67    890.370   2637.42    1264.81   3058.17    1253.61   16.210  4.0517 17.457  3.8244 -1.246664      5.571584  
1 1 1 10  -28 10 o 40.001  2.4307 15507.46   1868.85   16418.68   2702.55   14672.39   2587.14   41.092  3.4370 38.824  3.4876 2.267368       4.896605  
1 1 1 10  -28 11 o 22.250  2.7588 4853.92    1160.06   2965.18    1546.03   7287.48    1754.90   17.222  4.5723 27.260  3.4077 -10.03749      5.702532  
1 1 1 10  -28 12 o 30.560  2.4596 9076.49    1439.37   6832.21    1996.30   11506.57   2077.28   26.292  4.0624 34.375  3.1646 -8.082432      5.149534  
1 1 1 10  -28 13 o 27.168  2.1151 7170.47    1100.98   6838.27    1355.15   7815.55    1888.37   26.476  2.6876 28.229  3.5416 -1.753117      4.445935  
1 1 1 10  -28 14 o 19.006  2.3796 3542.66    854.322   3513.05    1370.69   3561.47    1092.48   18.725  3.9166 18.961  3.0898 -0.2361031     4.988675  
1 1 1 10  -28 15 o 8.2025  3.0093 513.861    624.195   255.679    903.842   749.269    863.059   8.5467  3.4810 9.7635  3.5453 -1.216811      4.968550  
1 1 1 10  -28 16 o 9.1491  3.1785 720.554    686.811   791.323    946.625   641.895    998.004   10.136  3.7080 9.8789  3.7676 0.2572174      5.286196  
1 1 1 10  -28 17 o 44.066  2.4110 18806.72   2043.98   17971.64   2908.93   19621.09   2872.65   42.996  3.5344 44.954  3.3326 -1.957989      4.857814  
1 1 1 10  -27 0  o 26.363  2.3948 6766.52    1205.98   7181.57    1791.88   6422.83    1630.56   27.045  3.5138 25.568  3.3853 1.476545       4.879273  
1 1 1 10  -27 1  o 39.613  2.3993 15207.70   1826.87   14918.44   2628.14   15478.14   2541.22   39.149  3.5135 39.898  3.3283 -0.7493057     4.839676  
1 1 1 10  -27 2  o 52.946  2.5133 27129.73   2562.47   28032.07   3726.64   26320.49   3529.17   53.759  3.6105 52.090  3.5291 1.669121       5.048752  
1 1 1 10  -27 3  f 78.987  2.8794 60323.66   4384.90   58001.96   6276.14   62537.66   6128.86   77.389  4.2153 80.379  3.9605 -2.990524      5.783928  
1 1 1 10  -27 4  f 34.189  2.3624 11340.91   1550.21   9890.72    2209.54   12746.79   2175.53   31.794  3.6655 36.197  3.1433 -4.402527      4.828732  
1 1 1 10  -27 5  o 35.367  2.3655 12132.25   1606.36   10260.40   2291.51   13940.84   2252.46   32.383  3.7324 37.869  3.1072 -5.486282      4.856468  
1 1 1 10  -27 6  o 34.792  2.3778 11742.89   1588.04   9507.11    2264.08   13908.03   2228.02   31.142  3.8463 37.827  3.0765 -6.685429      4.925288  
1 1 1 10  -27 7  o 64.334  2.6540 40033.02   3290.36   38673.18   4715.81   41323.05   4593.17   63.166  3.8846 65.316  3.6560 -2.149334      5.334443  
1 1 1 10  -27 8  o 7.7454  2.7471 497.642    514.825   -600.3981  825.703   1195.99    658.492   6.4248  2.9443 10.963  3.0161 -4.537803      4.214969  
1 1 1 10  -27 9  o 27.594  2.4618 7410.83    1298.11   7212.27    1867.17   7596.59    1805.96   27.084  3.6637 27.838  3.4318 -0.7540436     5.019922  
1 1 1 10  -27 10 o 43.053  2.4435 17956.03   2023.31   16624.25   2908.22   19205.35   2816.74   41.329  3.6822 44.475  3.3030 -3.146152      4.946589  
1 1 1 10  -27 11 o 51.290  2.4885 25461.43   2457.56   23404.90   3493.82   27475.40   3457.49   49.093  3.7127 53.235  3.3805 -4.142620      5.021139  
1 1 1 10  -27 12 o 16.883  3.1319 2841.10    983.566   2051.11    1272.90   4011.67    1549.47   14.470  4.2655 20.013  4.1455 -5.542694      5.948057  
1 1 1 10  -27 13 f 13.220  3.4233 1750.87    880.849   1319.93    1128.61   2422.46    1408.93   12.118  4.0780 15.650  4.4509 -3.532664      6.036620  
1 1 1 10  -27 14 f 25.296  2.6326 6245.82    1267.28   5503.29    1702.98   7167.29    1897.12   23.564  3.8769 26.988  3.7404 -3.423187      5.387094  
1 1 1 10  -27 15 o 28.579  2.3542 7940.38    1287.81   7228.07    1876.12   8575.05    1770.91   27.112  3.6779 29.634  3.1422 -2.521818      4.837414  
1 1 1 10  -27 16 o 24.404  2.2442 5799.14    1045.83   4838.86    1292.45   7620.51    1779.97   22.171  3.1035 27.889  3.3732 -5.718815      4.583699  
1 1 1 10  -27 17 o 21.211  2.5552 4407.27    1025.60   4133.56    1458.26   4675.17    1442.71   20.355  3.8506 21.721  3.5628 -1.365389      5.245977  
1 1 1 10  -27 18 o 14.928  2.9262 2226.93    813.441   2059.77    1147.69   2395.67    1153.09   14.395  3.9901 15.450  3.8725 -1.055079      5.560328  
1 1 1 10  -27 19 o 22.594  2.4943 4989.37    1070.25   5356.63    1515.03   4623.53    1512.10   23.298  3.4732 21.569  3.7672 1.729269       5.123924  
1 1 1 10  -26 0  o 14.140  3.1155 2006.68    827.752   836.622    1212.58   3027.70    1132.73   11.027  4.1651 17.398  3.4929 -6.370154      5.435793  
1 1 1 10  -26 1  o 66.174  2.6701 42352.14   3405.24   44258.74   4906.31   40580.09   4730.01   67.596  3.7734 64.716  3.8014 2.880920       5.356179  
1 1 1 10  -26 2  o 49.972  2.4947 24172.73   2399.86   22866.81   3439.39   25411.81   3350.21   48.523  3.6982 51.187  3.4085 -2.663979      5.029386  
1 1 1 10  -26 3  o 24.575  2.4640 5890.09    1153.61   4624.81    1644.41   7116.28    1618.80   21.527  4.1053 26.962  3.1694 -5.434847      5.186368  
1 1 1 10  -26 4  o 6.3791  2.6016 138.919    505.657   77.788     636.777   243.265    831.944   6.8843  2.8741 8.2200  3.3428 -1.335681      4.408463  
1 1 1 10  -26 5  f 49.062  2.4729 23301.52   2335.47   20675.77   3336.24   25824.75   3270.46   46.119  3.7790 51.610  3.2986 -5.491112      5.016078  
1 1 1 10  -26 6  o 40.926  2.3878 16227.95   1879.04   15858.66   2697.54   16576.04   2618.94   40.375  3.4939 41.300  3.3113 -0.9248390     4.813756  
1 1 1 10  -26 7  o 18.307  2.6402 3302.96    906.491   4053.11    1304.55   2602.58    1260.52   20.203  3.4686 16.105  4.0558 4.097364       5.336668  
1 1 1 10  -26 8  o 21.885  2.5182 4685.89    1044.91   4375.85    1502.40   4976.37    1454.23   20.957  3.8541 22.439  3.4675 -1.481674      5.184318  
1 1 1 10  -26 9  o 24.678  2.5085 5941.23    1178.89   4639.63    1708.69   7123.67    1628.59   21.544  4.2579 26.974  3.1879 -5.429981      5.319045  
1 1 1 10  -26 10 o 63.053  2.6337 38456.74   3199.98   36487.03   4576.02   40341.72   4476.52   61.348  3.8823 64.536  3.6061 -3.187595      5.298726  
1 1 1 10  -26 11 f 83.151  2.8512 66840.83   4571.75   73213.92   6722.91   61358.47   6235.43   86.983  4.0130 79.611  4.0692 7.372597       5.715084  
1 1 1 10  -26 12 o 85.156  2.9706 70106.84   4877.79   62439.86   6923.73   77661.90   6873.01   80.289  4.4832 89.593  3.9822 -9.304474      5.996413  
1 1 1 10  -26 13 o 42.167  2.4802 17228.09   2010.77   13830.72   2791.36   20892.53   2899.00   37.645  3.8958 46.401  3.2558 -8.756012      5.077099  
1 1 1 10  -26 14 o 23.373  2.7162 5346.44    1203.26   4230.88    1606.14   6773.43    1816.55   20.560  4.1876 26.229  3.6880 -5.669020      5.580055  
1 1 1 10  -26 15 o 55.932  2.5667 30271.73   2765.07   25677.66   3871.58   35054.79   3950.41   51.418  3.9287 60.156  3.4145 -8.737663      5.205102  
1 1 1 10  -26 16 o 30.145  2.3025 8825.85    1330.29   7084.99    1944.61   10357.18   1823.83   26.812  3.8672 32.620  2.9262 -5.807693      4.849542  
1 1 1 10  -26 17 o 31.825  2.5175 9841.08    1534.66   6492.00    2079.69   13845.13   2273.97   25.572  4.3680 37.735  3.1491 -12.16321      5.384805  
1 1 1 10  -26 18 o 24.389  3.5334 5863.41    1615.82   5863.41    1615.82   0.0000     0.0000    24.389  3.5334 ?       ?      0.000000       3.533372  
1 1 1 10  -26 19 o 9.8245  3.6390 715.357    916.434   0.0000     0.0000    715.357    916.434   ?       ?      9.8245  3.6390 0.000000       3.639005  
1 1 1 10  -26 20 o 13.394  2.9958 1801.15    755.472   2065.67    1070.16   1538.37    1066.64   14.372  3.7988 12.673  3.9412 1.698283       5.473958  
1 1 1 10  -25 0  o 96.179  3.1668 89419.41   5873.99   89407.43   8376.98   89431.02   8238.90   96.118  4.5256 96.135  4.4498 -0.1625061E-01 6.346765  
1 1 1 10  -25 1  o 7.9409  2.8095 525.602    538.217   251.180    697.705   928.892    845.805   7.6615  3.0807 10.289  3.5294 -2.627939      4.684784  
1 1 1 10  -25 2  o 47.705  2.4547 22033.29   2253.92   19881.05   3229.57   24076.96   3147.07   45.222  3.7312 49.826  3.2889 -4.604431      4.973812  
1 1 1 10  -25 3  o 7.9757  2.9137 491.829    584.208   -151.2914  755.814   1446.34    920.788   6.9276  3.0164 12.179  3.6374 -5.251021      4.725415  
1 1 1 10  -25 4  o 53.988  2.4958 28204.59   2595.09   27883.99   3708.00   28512.38   3633.18   53.617  3.6019 54.228  3.4878 -0.6109390     5.013821  
1 1 1 10  -25 5  o 35.972  2.3591 12548.25   1629.82   10703.41   2326.18   14327.14   2284.22   33.087  3.7040 38.394  3.1072 -5.306904      4.834670  
1 1 1 10  -25 6  o 35.425  2.3736 12172.21   1614.49   10755.53   2318.24   13506.44   2249.76   33.171  3.6807 37.267  3.1556 -4.095493      4.848272  
1 1 1 10  -25 7  o 23.697  2.4488 5480.45    1104.58   8053.55    1588.24   3070.00    1537.23   28.734  2.9019 17.504  4.5172 11.22998       5.369041  
1 1 1 10  -25 8  o 80.539  2.8923 62714.31   4491.30   67386.70   6423.66   58245.70   6282.03   83.443  3.9979 77.552  4.2103 5.890892       5.805969  
1 1 1 10  -25 9  o 77.223  2.8330 57660.39   4217.88   59080.54   6040.73   56309.30   5892.01   78.118  4.0177 76.259  4.0149 1.858917       5.679889  
1 1 1 10  -25 10 o 59.472  2.5816 34217.27   2958.04   30623.51   4223.96   37675.90   4143.79   56.179  3.9178 62.369  3.4538 -6.189743      5.222871  
1 1 1 10  -25 11 o 23.838  2.5178 5548.28    1141.63   4746.45    1653.96   6277.90    1577.74   21.819  4.0750 25.283  3.3108 -3.463882      5.250478  
1 1 1 10  -25 12 o 74.405  2.7867 53532.42   3997.23   52089.39   5690.06   54938.40   5616.54   73.336  4.0331 75.329  3.8738 -1.993118      5.592176  
1 1 1 10  -25 13 o 53.337  2.5394 27532.62   2608.26   22783.71   3648.89   32494.25   3729.72   48.415  3.9365 57.913  3.3491 -9.498131      5.168389  
1 1 1 10  -25 14 o 39.023  2.4769 14763.64   1857.02   11587.89   2561.07   18284.44   2696.62   34.419  3.9229 43.394  3.2412 -8.975143      5.088646  
1 1 1 10  -25 15 o 28.085  2.3696 7670.34    1273.22   4869.23    1825.78   10322.11   1776.44   22.062  4.4392 32.571  2.8530 -10.50871      5.276899  
1 1 1 10  -25 16 f 29.610  3.4143 8578.69    1916.74   8578.69    1916.74   0.0000     0.0000    29.610  3.4143 ?       ?      0.000000       3.414346  
1 1 1 10  -25 17 o 47.874  3.5962 22255.96   3300.58   0.0000     0.0000    22255.96   3300.58   ?       ?      47.874  3.5962 0.000000       3.596210  
1 1 1 10  -25 18 f 13.942  3.0301 1950.09    792.494   1730.43    1102.67   2184.77    1139.76   13.322  3.9808 14.784  3.9264 -1.461450      5.591370  
1 1 1 10  -25 19 o 40.261  1.9557 15688.58   1516.07   13278.03   2545.08   17014.39   1887.49   36.905  3.6173 41.911  2.3413 -5.005890      4.308915  
1 1 1 10  -25 20 o 15.024  2.8203 2251.01    788.244   2035.30    1135.22   2451.83    1095.34   14.310  3.9691 15.622  3.6899 -1.311645      5.419289  
1 1 1 10  -25 21 o 12.467  3.0550 1560.81    729.663   1629.57    999.280   1482.29    1067.94   12.885  3.7742 12.500  3.9517 0.3854618      5.464526  
1 1 1 10  -25 22 o 11.950  3.8955 1324.90    1032.12   0.0000     0.0000    1324.90    1032.12   ?       ?      11.950  3.8955 0.000000       3.895470  
1 1 1 10  -24 0  o 17.719  2.4869 3091.09    827.619   3114.94    1180.04   3068.00    1161.05   17.642  3.5859 17.509  3.5553 0.1330471      5.049638  
1 1 1 10  -24 1  o 67.490  2.6766 44051.00   3481.69   44431.88   4980.15   43686.88   4869.41   67.726  3.8232 67.157  3.7697 0.5689926      5.369064  
1 1 1 10  -24 2  o 78.044  2.8521 58892.01   4291.44   55301.07   6130.45   62342.53   6009.39   75.560  4.2179 80.257  3.8888 -4.697144      5.737018  
1 1 1 10  -24 3  o 41.098  2.3707 16363.48   1873.59   16038.18   2674.29   16677.07   2625.69   40.609  3.4424 41.427  3.3095 -0.8174782     4.775232  
1 1 1 10  -24 4  o 73.996  2.7827 52945.62   3969.43   47975.30   5654.09   57776.15   5574.02   70.363  4.1797 77.262  3.7469 -6.898758      5.613332  
1 1 1 10  -24 5  o 72.016  2.7547 50152.43   3824.05   47796.83   5457.83   52423.98   5359.57   70.240  4.0406 73.585  3.7842 -3.345757      5.535903  
1 1 1 10  -24 6  o 56.979  2.5541 31412.40   2803.34   28412.96   4015.64   34263.81   3915.30   54.107  3.8686 59.470  3.4235 -5.363506      5.165884  
1 1 1 10  -24 7  o 70.135  2.7311 47569.18   3692.02   47507.75   5282.37   47627.86   5162.31   70.033  3.9213 70.127  3.8263 -0.9400177E-01 5.478816  
1 1 1 10  -24 8  o 45.071  2.4410 19673.06   2116.75   17098.34   3043.64   22084.94   2945.82   41.908  3.8020 47.716  3.2156 -5.808010      4.979470  
1 1 1 10  -24 9  o 8.3729  3.1242 506.361    677.841   276.129    943.899   751.529    974.034   8.7559  3.5607 10.104  3.7499 -1.347925      5.171084  
1 1 1 10  -24 10 o 31.532  2.4003 9656.37    1450.67   7581.77    2087.86   11592.71   2017.09   27.734  4.0148 34.514  3.0578 -6.779829      5.046658  
1 1 1 10  -24 11 o 34.163  2.3987 11325.07   1572.49   9387.60    2262.07   13136.86   2187.47   30.939  3.8703 36.753  3.1111 -5.813990      4.965697  
1 1 1 10  -24 12 o 25.056  2.2473 6110.66    1075.88   5249.65    1409.31   7313.41    1665.68   23.090  3.2503 27.332  3.2172 -4.241938      4.573254  
1 1 1 10  -24 13 o 39.496  2.0134 15101.61   1530.60   17173.93   2659.88   14075.68   1871.51   42.044  3.3024 38.094  2.5588 3.949486       4.177701  
1 1 1 10  -24 14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -24 15 o 82.385  4.1504 65704.42   6582.04   0.0000     0.0000    65704.42   6582.04   ?       ?      82.385  4.1504 0.000000       4.150354  
1 1 1 10  -24 16 o 23.608  2.1214 5425.22    956.910   4770.22    1189.15   6628.59    1611.82   22.042  2.8610 25.994  3.2839 -3.952351      4.355407  
1 1 1 10  -24 17 o 30.705  2.3747 9157.99    1397.22   8929.82    1966.25   9390.72    1985.83   30.216  3.4301 31.003  3.3710 -0.7862492     4.809300  
1 1 1 10  -24 18 f 76.654  2.6589 56805.34   3930.14   51224.43   5829.38   61455.96   5321.39   72.715  4.1686 79.703  3.4655 -6.987137      5.420956  
1 1 1 10  -24 19 o 18.870  2.4256 3494.92    863.502   2517.42    1301.33   4263.90    1154.21   15.864  4.1871 20.806  2.9556 -4.941684      5.125152  
1 1 1 10  -24 20 o 24.057  2.1314 5631.99    979.958   5237.82    1568.79   5884.22    1254.91   23.007  3.6527 24.538  2.6923 -1.530962      4.537664  
1 1 1 10  -24 21 o 6.7010  2.7571 125.838    574.202   -384.1419  781.765   723.263    846.138   6.5842  2.9561 9.6322  3.5085 -3.048029      4.587776  
1 1 1 10  -24 22 o 10.564  3.1551 1088.40    692.792   320.322    953.685   1946.61    1008.09   8.9010  3.5938 13.951  3.6867 -5.050177      5.148506  
1 1 1 10  -24 23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -23 0  o 48.520  2.4152 22788.08   2255.97   25352.27   3243.18   20384.23   3140.16   51.133  3.3019 45.806  3.5781 5.327015       4.868820  
1 1 1 10  -23 1  o 54.900  2.5022 29163.91   2645.92   30014.65   3808.18   28369.93   3678.95   55.639  3.5628 54.088  3.5415 1.550941       5.023570  
1 1 1 10  -23 2  o 64.597  2.6293 40359.27   3273.26   40730.34   4686.92   40005.98   4573.35   64.838  3.7592 64.260  3.7009 0.5777130      5.275208  
1 1 1 10  -23 3  o 31.602  2.3208 9695.43    1406.50   9509.40    2008.81   9874.34    1969.95   31.198  3.3885 31.812  3.2522 -0.6141510     4.696640  
1 1 1 10  -23 4  o 89.195  3.0372 76909.51   5224.07   72435.29   7438.37   81264.45   7338.54   86.496  4.4681 91.644  4.1573 -5.147903      6.103040  
1 1 1 10  -23 5  o 25.971  2.4061 6568.75    1193.05   5724.44    1707.24   7374.60    1667.90   24.055  3.8011 27.449  3.2068 -3.394064      4.973126  
1 1 1 10  -23 6  o 36.829  2.0048 13135.84   1420.51   18414.24   2528.71   10702.17   1717.04   43.565  3.0244 33.182  2.7029 10.38271       4.056177  
1 1 1 10  -23 7  o 105.187 3.3433 106945.90  6782.81   105798.80  9662.21   108060.40  9523.97   104.564 4.7976 105.684 4.6780 -1.119392      6.700758  
1 1 1 10  -23 8  o 37.924  2.3975 13943.44   1746.93   12980.12   2512.92   14844.41   2430.23   36.485  3.6138 39.074  3.2500 -2.588264      4.860249  
1 1 1 10  -23 9  o 35.999  2.3857 12568.72   1649.24   14889.88   2367.25   10379.50   2298.99   39.141  3.1585 32.574  3.7212 6.567207       4.880949  
1 1 1 10  -23 10 o 60.342  2.5801 35223.84   2999.71   37374.05   4274.61   33137.55   4210.58   62.111  3.5789 58.461  3.7492 3.649174       5.183115  
1 1 1 10  -23 11 o 60.897  2.5884 35874.04   3037.14   34201.45   4325.75   37500.14   4265.20   59.394  3.7911 62.216  3.5647 -2.822823      5.203825  
1 1 1 10  -23 12 o 64.667  3.7620 40516.88   4677.93   40516.88   4677.93   0.0000     0.0000    64.667  3.7620 ?       ?      0.000000       3.762001  
1 1 1 10  -23 13 o 27.436  3.4434 7382.83    1784.38   0.0000     0.0000    7382.83    1784.38   ?       ?      27.436  3.4434 0.000000       3.443371  
1 1 1 10  -23 14 o 34.341  2.2673 11437.25   1495.25   11721.64   2118.61   11155.01   2110.61   34.694  3.1980 33.831  3.2712 0.8632622      4.574711  
1 1 1 10  -23 15 o 89.586  3.0242 77583.97   5224.61   74299.51   7402.28   80844.47   7375.22   87.609  4.3891 91.405  4.1892 -3.795929      6.067405  
1 1 1 10  -23 16 o 76.210  2.6609 56150.57   3910.28   58875.89   5831.82   53924.53   5270.62   77.989  3.8843 74.640  3.6677 3.348907       5.342267  
1 1 1 10  -23 17 o 36.025  1.7003 12559.27   1179.55   11210.47   1646.97   13979.70   1690.14   33.979  2.5279 37.979  2.3154 -3.999771      3.428026  
1 1 1 10  -23 18 o 32.772  1.9337 10407.05   1218.41   8515.57    2045.60   11447.03   1516.82   29.469  3.6740 34.354  2.2995 -4.885170      4.334301  
1 1 1 10  -23 19 o 31.366  1.7030 9527.60    1027.67   9037.29    1423.41   10061.42   1485.25   30.496  2.4372 32.190  2.4066 -1.694321      3.425152  
1 1 1 10  -23 20 o 32.765  1.9073 10401.39   1201.66   6768.74    2001.54   12448.68   1502.60   26.163  4.0957 35.839  2.1813 -9.676672      4.640363  
1 1 1 10  -23 21 o 10.714  3.2086 1118.40    715.763   904.018    959.789   1387.01    1074.36   10.505  3.7482 12.217  3.9738 -1.711913      5.462650  
1 1 1 10  -23 22 o 37.276  1.7074 13445.48   1225.86   13161.70   1711.56   13744.39   1756.58   36.840  2.4191 37.650  2.4289 -0.8094749     3.428007  
1 1 1 10  -23 23 o 17.996  2.5455 3189.25    859.990   3009.04    1320.49   3321.99    1133.28   17.307  4.0269 18.263  3.3361 -0.9564400     5.229230  
1 1 1 10  -22 0  o 58.503  2.5274 33111.04   2848.75   36644.50   4086.70   29771.18   3973.17   61.506  3.4544 55.400  3.7354 6.106010       5.087855  
1 1 1 10  -22 1  o 53.341  2.4781 27533.04   2545.76   29417.54   3670.42   25786.06   3533.95   55.086  3.4678 51.553  3.5717 3.533539       4.978178  
1 1 1 10  -22 2  o 75.170  2.7870 54636.51   4038.78   54332.48   5775.32   54927.50   5650.12   74.905  4.0070 75.321  3.8976 -0.4159470     5.589917  
1 1 1 10  -22 3  o 48.420  2.4161 22694.94   2252.12   22532.38   3225.92   22849.49   3145.56   48.180  3.4907 48.528  3.3775 -0.3476219     4.857224  
1 1 1 10  -22 4  o 21.810  2.3971 4648.45    993.015   5626.15    1429.12   3735.75    1380.80   23.930  3.1704 19.330  3.8343 4.599554       4.975225  
1 1 1 10  -22 5  o 122.380 3.6724 144748.70  8669.54   150760.30  12339.78  138889.00  12182.88  124.847 5.1289 119.815 5.2781 5.031303       7.359599  
1 1 1 10  -22 6  o 53.219  2.4939 27408.76   2556.01   27002.02   3675.10   27789.84   3557.26   52.756  3.6293 53.535  3.4592 -0.7789345     5.013775  
1 1 1 10  -22 7  o 88.306  3.0259 75386.43   5152.63   74106.55   7354.93   76620.06   7220.77   87.496  4.3665 88.978  4.2141 -1.482445      6.068370  
1 1 1 10  -22 8  o 39.467  2.4001 15096.26   1820.67   13619.08   2613.92   16488.23   2537.42   37.376  3.6686 41.197  3.2147 -3.821381      4.877788  
1 1 1 10  -22 9  o 96.816  3.1515 90605.32   5884.62   88279.27   8300.88   92955.32   8343.52   95.509  4.5131 98.016  4.4192 -2.506653      6.316457  
1 1 1 10  -22 10 o 83.674  4.1781 67773.22   6730.09   67773.22   6730.09   0.0000     0.0000    83.674  4.1781 ?       ?      0.000000       4.178097  
1 1 1 10  -22 11 o 48.753  2.6169 23017.26   2454.89   0.0000     0.0000    23017.26   2454.89   ?       ?      48.753  2.6169 0.000000       2.616943  
1 1 1 10  -22 12 o 30.543  1.6755 9035.08    984.540   8721.45    1852.24   9158.58    1162.34   29.876  3.2633 30.734  1.9686 -0.8586464     3.811154  
1 1 1 10  -22 13 o 20.926  1.7741 4258.69    710.197   4101.19    1282.84   4328.30    852.810   20.337  3.3853 21.065  2.1254 -0.7280426     3.997153  
1 1 1 10  -22 14 o 25.715  2.2262 6432.80    1094.66   6186.56    1570.22   6665.61    1526.84   25.094  3.3217 26.091  3.0901 -0.9978180     4.536763  
1 1 1 10  -22 15 o 62.133  2.1367 37321.69   2560.10   43074.09   3669.94   31869.00   3573.06   66.728  2.8545 57.358  3.2388 9.370594       4.317152  
1 1 1 10  -22 16 o 71.292  2.7049 49147.79   3717.36   49689.15   5278.25   48615.02   5236.28   71.633  3.8294 70.851  3.8412 0.7813416      5.423972  
1 1 1 10  -22 17 o 49.990  2.0662 24171.55   1990.44   23471.84   3302.43   24570.76   2494.43   49.179  3.5001 50.378  2.5724 -1.199703      4.343687  
1 1 1 10  -22 18 o 35.360  1.6890 12100.76   1150.05   10354.41   1596.96   13982.17   1657.56   32.647  2.5532 37.985  2.2699 -5.338463      3.416379  
1 1 1 10  -22 19 o 67.576  2.4179 44150.48   3150.39   35482.20   4805.25   50685.15   4172.17   60.477  4.1393 72.389  2.9909 -11.91154      5.106740  
1 1 1 10  -22 20 o 23.978  2.1296 5595.51    975.914   4783.41    1551.83   6126.80    1255.19   21.943  3.7995 25.051  2.6338 -3.108238      4.623155  
1 1 1 10  -22 21 o 73.393  2.4718 52072.07   3498.44   46319.39   4930.36   57905.63   4964.90   69.161  3.7049 77.367  3.3307 -8.206795      4.981988  
1 1 1 10  -22 22 o 33.845  1.9834 11099.04   1290.75   11376.15   2193.44   10952.26   1596.42   34.158  3.3689 33.587  2.4786 0.5711594      4.182459  
1 1 1 10  -22 23 o 34.685  2.3748 11671.35   1581.15   10558.83   2241.33   12773.50   2230.86   32.873  3.5888 36.228  3.2222 -3.355267      4.823027  
1 1 1 10  -22 24 o 23.899  3.5787 5637.73    1600.98   0.0000     0.0000    5637.73    1600.98   ?       ?      23.899  3.5787 0.000000       3.578670  
1 1 1 10  -21 0  o 84.438  2.9460 68928.67   4796.63   67465.47   6847.70   70338.23   6721.00   83.479  4.2617 85.250  4.0943 -1.771523      5.909745  
1 1 1 10  -21 1  o 122.125 3.6626 144145.50  8628.50   152774.50  12286.02  135747.00  12120.73  125.682 5.0723 118.448 5.3122 7.233406       7.344909  
1 1 1 10  -21 2  o 70.546  2.7074 48126.61   3681.75   50101.24   5262.37   46233.25   5152.93   71.931  3.8017 69.087  3.8777 2.844742       5.430435  
1 1 1 10  -21 3  o 54.832  2.4856 29090.63   2625.24   30244.44   3757.64   27990.48   3669.24   55.856  3.5011 53.722  3.5567 2.133778       4.990738  
1 1 1 10  -21 4  o 211.665 5.6456 432919.09  23056.80  444262.00  32688.49  421688.31  32526.60  214.350 7.9102 208.820 8.0809 5.530899       11.30803  
1 1 1 10  -21 5  o 105.162 3.3308 106894.10  6755.96   107580.90  9637.27   106230.50  9473.56   105.446 4.7447 104.783 4.6935 0.6629028      6.673928  
1 1 1 10  -21 6  o 84.423  2.9522 68904.72   4805.76   66929.59   6871.96   70795.28   6723.23   83.144  4.2943 85.528  4.0822 -2.384010      5.924998  
1 1 1 10  -21 7  o 179.672 5.2397 311983.50  18161.71  306675.19  27755.65  315958.09  24017.13  178.029 8.0941 180.759 6.8927 -2.729630      10.63125  
1 1 1 10  -21 8  o 177.035 6.8975 303093.81  23536.88  303093.81  23536.88  0.0000     0.0000    177.035 6.8975 ?       ?      0.000000       6.897499  
1 1 1 10  -21 9  o 150.905 6.0427 220242.50  17574.63  0.0000     0.0000    220242.50  17574.63  ?       ?      150.905 6.0427 0.000000       6.042725  
1 1 1 10  -21 10 o 47.379  2.0239 21715.41   1847.63   25809.95   2371.88   15396.57   2946.51   51.645  2.3845 39.741  3.8889 11.90400       4.561727  
1 1 1 10  -21 11 o 59.171  2.5207 33868.81   2873.80   31755.58   4070.64   35968.66   4057.72   57.227  3.7031 60.934  3.4624 -3.707115      5.069674  
1 1 1 10  -21 12 o 24.020  2.2637 5620.77    1037.70   4254.48    1464.31   6999.17    1470.78   20.663  3.8098 26.767  2.8910 -6.103878      4.782493  
1 1 1 10  -21 13 o 58.484  2.5086 33088.60   2826.80   34713.77   4002.87   31471.80   3992.54   59.858  3.4777 56.973  3.6478 2.884136       5.039974  
1 1 1 10  -21 14 o 69.624  2.6726 46877.25   3586.86   42868.91   5075.46   50876.54   5069.72   66.512  3.9694 72.496  3.6327 -5.984154      5.380759  
1 1 1 10  -21 15 o 32.342  2.2564 10149.32   1400.49   9246.42    1978.76   11055.57   1982.42   30.759  3.3871 33.696  3.0804 -2.937563      4.578391  
1 1 1 10  -21 16 o 27.447  2.3081 7325.75    1212.10   6021.05    1687.63   8715.86    1741.99   24.706  3.6466 29.887  3.0613 -5.181709      4.761197  
1 1 1 10  -21 17 o 92.549  3.0712 82797.83   5481.63   80000.12   7756.10   85589.91   7748.31   90.914  4.4309 94.051  4.2771 -3.136971      6.158476  
1 1 1 10  -21 18 o 45.778  2.0282 20275.24   1788.66   22325.59   3020.17   19167.59   2219.83   47.972  3.2797 44.478  2.5956 3.494083       4.182513  
1 1 1 10  -21 19 o 39.464  1.9162 15073.63   1456.03   11197.74   2440.34   17216.15   1814.37   33.841  3.7996 42.166  2.2361 -8.324413      4.408719  
1 1 1 10  -21 20 o 69.910  2.5491 47255.23   3435.72   41328.85   4571.18   54949.86   5208.67   65.321  3.6380 75.351  3.5897 -10.03015      5.110865  
1 1 1 10  -21 21 o 30.706  2.3936 9159.50    1408.18   8348.34    1994.19   9966.24    1988.75   29.181  3.6160 31.960  3.2681 -2.779409      4.874007  
1 1 1 10  -21 22 o 38.750  2.3752 14553.39   1768.89   13082.52   2501.95   16023.42   2501.23   36.634  3.5822 40.609  3.2156 -3.975254      4.813745  
1 1 1 10  -21 23 o 65.901  2.6404 42002.72   3353.56   43506.89   4743.70   40499.89   4741.59   67.023  3.6790 64.651  3.8147 2.372749       5.299694  
1 1 1 10  -21 24 o 17.488  2.7837 3026.59    908.674   3592.72    1292.98   2474.12    1277.28   18.968  3.6623 15.727  4.1470 3.241253       5.532676  
1 1 1 10  -21 25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -20 0  o 27.654  2.3319 7437.02    1233.80   7381.65    1800.00   7486.08    1694.48   27.430  3.4759 27.655  3.2337 -0.2255974     4.747470  
1 1 1 10  -20 1  o 131.945 3.8697 168251.20  9849.93   175922.30  13996.50  160724.41  13864.27  134.870 5.3845 128.894 5.5830 5.975418       7.756461  
1 1 1 10  -20 2  o 115.316 3.5235 128524.80  7837.72   136661.20  11143.42  120559.10  11025.94  118.866 4.8646 111.620 5.1287 7.246399       7.068792  
1 1 1 10  -20 3  o 142.426 4.0925 196037.30  11244.98  195292.20  15957.89  196772.20  15848.29  142.095 5.8276 142.635 5.7653 -0.5408325     8.197536  
1 1 1 10  -20 4  o 117.506 3.5642 133449.70  8078.94   142656.80  11495.40  124463.80  11356.56  121.448 4.9113 113.414 5.1989 8.034546       7.151879  
1 1 1 10  -20 5  o 81.101  2.8921 63591.52   4522.37   62737.92   6471.67   64406.12   6322.14   80.497  4.1773 81.571  4.0257 -1.073654      5.801381  
1 1 1 10  -20 6  o 86.908  4.2895 73110.02   7177.11   73110.02   7177.11   0.0000     0.0000    86.908  4.2895 ?       ?      0.000000       4.289471  
1 1 1 10  -20 7  o 203.620 7.7207 400927.59  30305.27  0.0000     0.0000    400927.59  30305.27  ?       ?      203.620 7.7207 0.000000       7.720665  
1 1 1 10  -20 8  o 107.759 3.3610 112235.50  6985.84   127395.20  9944.40   97465.40   9815.79   114.774 4.4952 100.339 5.0821 14.43526       6.784855  
1 1 1 10  -20 9  o 126.556 3.8622 154798.70  9428.51   145466.70  13853.25  162851.80  12868.93  122.598 5.8681 129.764 5.1454 -7.165871      7.804495  
1 1 1 10  -20 10 o 66.709  2.6265 43036.46   3377.06   45378.60   4793.62   40728.67   4758.35   68.456  3.6390 64.833  3.8173 3.622826       5.273901  
1 1 1 10  -20 11 o 35.080  2.2649 11932.15   1526.19   11576.17   2162.33   12285.51   2154.39   34.468  3.2883 35.528  3.1733 -1.060097      4.569762  
1 1 1 10  -20 12 o 58.902  2.8495 33580.00   3231.80   33580.00   3231.80   0.0000     0.0000    58.902  2.8495 ?       ?      0.000000       2.849523  
1 1 1 10  -20 13 o 106.759 3.3770 110164.40  6953.64   107120.20  9953.86   113066.20  9718.25   105.211 4.9125 108.109 4.6657 -2.897758      6.775052  
1 1 1 10  -20 14 o 108.854 3.3797 114526.70  7096.30   111431.10  10037.05  117620.60  10034.31  107.315 4.8556 110.267 4.7230 -2.951866      6.773773  
1 1 1 10  -20 15 o 35.186  2.2661 12004.33   1531.69   10534.73   2163.22   13481.87   2169.06   32.848  3.4620 37.242  3.0423 -4.393490      4.608847  
1 1 1 10  -20 16 o 46.024  2.3524 20506.60   2083.93   19232.30   2943.77   21786.71   2950.49   44.495  3.4528 47.389  3.2435 -2.894302      4.737293  
1 1 1 10  -20 17 o 81.782  2.7864 64657.17   4394.36   62184.97   6019.18   67478.64   6430.31   80.155  3.9002 83.500  3.9993 -3.345100      5.586189  
1 1 1 10  -20 18 o 6.2808  2.6765 -14.9541   570.867   1.7056     751.287   -37.7140   878.125   7.2563  3.0806 7.7577  3.3131 -0.5014172     4.524014  
1 1 1 10  -20 19 o 23.985  2.4320 5612.17    1110.98   5542.54    1568.23   5682.33    1574.13   23.699  3.5344 24.007  3.4980 -0.3082180     4.972783  
1 1 1 10  -20 20 o 16.079  2.6999 2564.60    808.667   1084.39    1041.98   4806.47    1282.33   11.243  3.9145 22.097  3.0893 -10.85349      4.986650  
1 1 1 10  -20 21 o 54.198  2.4880 28423.71   2597.21   25871.07   3667.98   30990.38   3678.05   51.629  3.7034 56.551  3.3833 -4.921757      5.016154  
1 1 1 10  -20 22 o 21.863  2.5594 4678.56    1060.18   3996.06    1501.65   5356.84    1496.99   19.985  4.0300 23.305  3.4286 -3.319672      5.291114  
1 1 1 10  -20 23 o 16.117  2.7576 2579.15    827.493   2958.96    1246.04   2279.48    1106.80   17.166  3.8533 15.073  3.8030 2.093260       5.413932  
1 1 1 10  -20 24 o 51.677  2.1683 25832.16   2159.13   27969.43   3499.81   24518.88   2743.43   53.713  3.3912 50.311  2.8351 3.401936       4.420194  
1 1 1 10  -20 25 o 68.859  3.8010 45924.00   5035.05   0.0000     0.0000    45924.00   5035.05   ?       ?      68.859  3.8010 0.000000       3.801046  
1 1 1 10  -19 0  o 35.059  2.3340 11921.46   1571.31   13733.59   2237.63   10158.59   2207.01   37.585  3.1107 32.234  3.6071 5.350536       4.763158  
1 1 1 10  -19 1  o 175.232 4.8091 296725.59  16259.17  322883.00  23051.44  270827.59  22936.88  182.745 6.5422 167.322 7.1145 15.42209       9.665211  
1 1 1 10  -19 2  f 174.611 4.7990 294624.00  16167.20  306707.59  22912.15  282641.81  22815.90  178.098 6.6734 170.947 6.9254 7.150192       9.617466  
1 1 1 10  -19 3  f 173.225 4.7658 289965.91  15928.13  303642.19  22576.58  276412.00  22475.32  177.206 6.6086 169.051 6.8988 8.155594       9.553373  
1 1 1 10  -19 4  o 140.062 5.7547 189747.50  15532.72  189747.50  15532.72  0.0000     0.0000    140.062 5.7547 ?       ?      0.000000       5.754688  
1 1 1 10  -19 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -19 6  f 36.436  2.3541 12872.47   1647.57   18388.71   2432.39   8196.16    2239.56   43.542  2.9093 28.841  4.1394 14.70124       5.059535  
1 1 1 10  -19 7  f 42.661  2.3253 17625.67   1908.53   19049.88   2733.44   16270.90   2665.97   44.300  3.2170 40.908  3.4054 3.392231       4.684633  
1 1 1 10  -19 8  o 110.049 3.4140 117055.60  7246.88   105142.30  10291.10  128774.40  10206.70  104.223 5.1287 115.391 4.5894 -11.16790      6.882246  
1 1 1 10  -19 9  o 48.518  2.3822 22785.05   2225.21   20215.18   3166.43   25292.56   3127.78   45.611  3.6245 51.080  3.1866 -5.469009      4.826115  
1 1 1 10  -19 10 o 119.188 3.6592 137300.80  8412.74   154558.80  11596.94  118130.50  12222.53  126.427 4.7583 110.457 5.7496 15.96987       7.463161  
1 1 1 10  -19 11 o 107.637 3.3911 111984.40  7040.22   98767.70   10098.57  124482.10  9820.02   101.003 5.1947 113.452 4.4908 -12.44946      6.866745  
1 1 1 10  -19 12 o 104.098 3.2865 104741.30  6598.66   94608.35   9339.82   114840.10  9324.03   98.862  4.9072 108.965 4.4402 -10.10262      6.617858  
1 1 1 10  -19 13 o 56.462  2.4784 30842.71   2695.89   29230.75   3814.34   32451.69   3810.80   54.901  3.6177 57.871  3.4251 -2.969925      4.981905  
1 1 1 10  -19 14 o 76.223  2.5057 56161.29   3683.45   56196.49   5208.06   56126.05   5210.31   76.205  3.5486 76.157  3.5524 0.4805756E-01  5.021163  
1 1 1 10  -19 15 o 59.853  2.5209 34653.25   2907.36   34766.71   4108.06   34539.40   4115.21   59.898  3.5675 59.700  3.5859 0.1979370      5.058215  
1 1 1 10  -19 16 o 39.974  2.2947 15480.75   1764.02   14282.06   2490.00   16688.51   2499.42   38.308  3.4010 41.454  3.1456 -3.145489      4.632679  
1 1 1 10  -19 17 o 44.814  1.9775 19429.61   1707.19   20029.20   2138.28   18375.48   2835.21   45.478  2.4436 43.490  3.4027 1.987995       4.189245  
1 1 1 10  -19 18 o 25.518  1.9511 6324.35    954.199   7320.29    1675.12   5845.96    1160.96   27.343  3.2348 24.479  2.4905 2.864161       4.082478  
1 1 1 10  -19 19 o 65.467  2.6171 41450.78   3302.18   42600.84   4669.20   40299.95   4670.78   66.321  3.6597 64.493  3.7665 1.827621       5.251709  
1 1 1 10  -19 20 o 80.381  2.7583 62462.17   4275.49   59323.29   5833.05   66106.45   6285.13   78.286  3.8702 82.647  3.9493 -4.361206      5.529470  
1 1 1 10  -19 21 o 43.723  2.3963 18515.27   2015.67   16199.08   2845.32   20848.67   2855.87   40.796  3.6500 46.355  3.2100 -5.559769      4.860711  
1 1 1 10  -19 22 o 26.062  2.0472 6599.06    1022.13   5010.42    1681.18   7530.65    1287.40   22.439  4.0276 27.821  2.4201 -5.382914      4.698818  
1 1 1 10  -19 23 o 15.291  2.9637 2335.23    843.581   2878.71    1199.72   1803.77    1186.40   16.934  3.7659 13.643  4.1409 3.290270       5.597286  
1 1 1 10  -19 24 o 42.061  2.3861 17138.13   1930.24   17066.25   2728.59   17210.12   2730.95   41.903  3.4010 42.081  3.3891 -0.1783791     4.801351  
1 1 1 10  -19 25 o 33.201  1.9823 10682.02   1265.26   10715.03   2137.34   10664.21   1569.89   33.139  3.3873 33.141  2.4707 -0.1598358E-02 4.192578  
1 1 1 10  -18 0  o 66.208  2.6506 42395.40   3382.21   53663.17   4820.06   31466.18   4747.10   74.473  3.3601 56.919  4.3516 17.55372       5.497838  
1 1 1 10  -18 1  o 175.847 4.8336 298812.09  16399.38  305391.50  23236.60  292282.59  23148.09  177.710 6.7831 173.844 6.9086 3.866531       9.681928  
1 1 1 10  -18 2  f 218.090 5.8057 459597.19  24430.40  446674.00  34586.53  472465.59  34513.20  214.916 8.3490 221.052 8.0983 -6.136154      11.63140  
1 1 1 10  -18 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -18 4  o 130.695 5.4217 165219.80  13654.65  0.0000     0.0000    165219.80  13654.65  ?       ?      130.695 5.4217 0.000000       5.421723  
1 1 1 10  -18 5  o 32.711  1.7396 10361.28   1095.00   9604.95    1298.80   12220.10   2036.12   31.466  2.1503 35.447  3.0025 -3.981861      3.693103  
1 1 1 10  -18 6  f 163.361 4.7761 257910.00  15051.65  274854.91  20116.77  236359.00  22686.69  168.601 6.1888 156.272 7.5395 12.32872       9.754257  
1 1 1 10  -18 7  o 90.731  3.0417 79579.88   5322.19   75775.25   7572.50   83293.87   7481.75   88.474  4.4462 92.782  4.1863 -4.308182      6.106843  
1 1 1 10  -18 8  o 141.011 4.2342 192175.09  11517.58  190009.41  17173.19  193945.59  15527.49  140.133 6.3623 141.609 5.6894 -1.475662      8.535126  
1 1 1 10  -18 9  f 113.998 3.4775 125603.60  7646.97   129854.50  10847.01  121403.30  10782.19  115.864 4.8585 112.017 4.9968 3.846703       6.969370  
1 1 1 10  -18 10 o 24.678  1.6837 5908.03    797.627   6087.08    947.732   5473.22    1476.88   25.030  1.9767 23.574  3.3372 1.455402       3.878661  
1 1 1 10  -18 11 o 137.700 4.1558 183259.00  11038.73  184274.59  14938.00  182037.20  16384.28  138.030 5.6156 137.163 6.2013 0.8671417      8.366101  
1 1 1 10  -18 12 o 54.322  2.4455 28551.12   2558.89   28895.67   3627.17   28209.73   3610.51   54.594  3.4580 53.938  3.4848 0.6562386      4.909335  
1 1 1 10  -18 13 o 76.497  2.7777 56579.83   4096.75   51952.59   5796.14   61199.22   5791.22   73.235  4.1147 79.521  3.7818 -6.286018      5.588674  
1 1 1 10  -18 14 o 67.045  3.7226 43538.42   4801.07   43538.42   4801.07   0.0000     0.0000    67.045  3.7226 ?       ?      0.000000       3.722619  
1 1 1 10  -18 15 o 123.140 3.7681 146555.20  8950.41   134026.30  13088.47  157560.80  12267.00  117.672 5.7772 127.642 4.9860 -9.970055      7.631254  
1 1 1 10  -18 16 o 42.715  2.3167 17670.18   1903.94   17007.23   2686.57   18339.08   2698.62   41.834  3.3535 43.460  3.2386 -1.625980      4.662006  
1 1 1 10  -18 17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -18 18 o 23.908  2.4069 5575.05    1096.17   5882.49    1560.97   5275.94    1539.68   24.448  3.3978 23.105  3.5651 1.342783       4.924966  
1 1 1 10  -18 19 o 13.081  2.9549 1718.47    728.821   1191.04    1051.26   2206.58    1011.32   11.580  3.9356 14.821  3.5749 -3.241134      5.316884  
1 1 1 10  -18 20 o 10.600  3.0847 1104.77    669.391   733.864    987.399   1420.22    910.584   10.095  3.7699 12.076  3.6197 -1.980851      5.226319  
1 1 1 10  -18 21 o 64.624  2.6152 40391.87   3257.05   37031.90   4596.75   43779.52   4615.65   61.807  3.8705 67.240  3.5673 -5.432549      5.263665  
1 1 1 10  -18 22 o 34.407  2.3663 11485.44   1562.78   9251.75    2205.19   13739.16   2215.06   30.720  3.7978 37.595  3.0778 -6.874941      4.888387  
1 1 1 10  -18 23 o 57.813  2.2200 32321.11   2473.94   28163.93   3913.13   35089.06   3193.04   53.874  3.7852 60.219  2.7529 -6.345104      4.680417  
1 1 1 10  -18 24 o 31.592  2.3729 9691.93    1437.17   8492.98    2028.59   10900.10   2036.37   29.432  3.6469 33.446  3.1913 -4.013901      4.846071  
1 1 1 10  -18 25 o 56.389  2.5109 30764.50   2727.48   29243.19   3850.96   32295.78   3863.54   54.910  3.6522 57.728  3.4817 -2.817421      5.045922  
1 1 1 10  -18 26 o 27.333  3.4553 7329.11    1783.23   0.0000     0.0000    7329.11    1783.23   ?       ?      27.333  3.4553 0.000000       3.455313  
1 1 1 10  -17 0  o 162.785 4.5418 256075.80  14264.28  285013.91  20201.86  227304.00  20143.73  171.696 6.1023 153.276 6.8222 18.41963       9.153187  
1 1 1 10  -17 1  o 66.782  3.7959 43203.34   4875.45   43203.34   4875.45   0.0000     0.0000    66.782  3.7959 ?       ?      0.000000       3.795932  
1 1 1 10  -17 2  o 109.158 4.8149 115280.60  10125.13  0.0000     0.0000    115280.60  10125.13  ?       ?      109.158 4.8149 0.000000       4.814872  
1 1 1 10  -17 3  o 139.740 4.0260 188713.30  10853.56  212718.09  15388.10  164949.50  15310.69  148.326 5.3809 130.558 6.0892 17.76773       8.126058  
1 1 1 10  -17 4  o 86.669  4.2435 72706.09   7081.07   72706.09   7081.07   0.0000     0.0000    86.669  4.2435 ?       ?      0.000000       4.243517  
1 1 1 10  -17 5  o 41.027  2.3164 16305.32   1827.88   17512.74   2620.72   15161.53   2550.72   42.465  3.2196 39.481  3.3778 2.984154       4.666427  
1 1 1 10  -17 6  o 86.647  4.2393 72669.07   7072.27   72669.07   7072.27   0.0000     0.0000    86.647  4.2393 ?       ?      0.000000       4.239292  
1 1 1 10  -17 7  o 82.932  2.8945 66491.84   4628.69   70001.92   6583.23   63060.13   6509.32   85.049  4.0195 80.704  4.1909 4.345711       5.806849  
1 1 1 10  -17 8  o 29.034  1.7957 8170.89    1001.95   12651.27   1917.49   6488.10    1175.14   36.090  2.7724 25.812  2.3844 10.27869       3.656699  
1 1 1 10  -17 9  o 43.406  2.3175 18244.59   1935.65   20736.09   2755.43   15817.19   2719.75   46.237  3.1038 40.319  3.5285 5.917900       4.699336  
1 1 1 10  -17 10 o 81.062  3.7477 63586.57   5851.06   63586.57   5851.06   0.0000     0.0000    81.062  3.7477 ?       ?      0.000000       3.747677  
1 1 1 10  -17 11 o 193.221 5.2172 360763.41  19450.29  326024.09  27527.18  395400.50  27486.61  183.584 7.7819 202.234 7.0486 -18.65030      10.49950  
1 1 1 10  -17 12 o 87.528  4.2112 74148.34   7097.51   74148.34   7097.51   0.0000     0.0000    87.528  4.2112 ?       ?      0.000000       4.211180  
1 1 1 10  -17 13 o 46.231  2.3494 20691.52   2090.72   21616.60   2961.36   19772.21   2952.11   47.201  3.2689 45.122  3.4131 2.079350       4.725959  
1 1 1 10  -17 14 o 117.314 3.5440 133012.50  8020.09   124219.30  11338.43  141817.09  11345.82  113.302 5.1957 121.092 4.8616 -7.789574      7.115461  
1 1 1 10  -17 15 o 75.505  2.6240 55115.41   3820.33   52072.93   5139.16   58873.44   5711.59   73.345  3.6396 77.991  3.8036 -4.645638      5.264389  
1 1 1 10  -17 16 o 77.341  2.7893 57834.36   4159.30   58516.50   5871.86   57147.43   5892.46   77.748  3.9234 76.827  3.9851 0.9203949      5.592338  
1 1 1 10  -17 17 o 30.995  1.4227 9296.31    849.365   10535.98   1201.25   8056.90    1201.12   32.978  1.8941 28.804  2.1753 4.174101       2.884423  
1 1 1 10  -17 18 o 104.692 3.2937 105939.10  6650.92   104238.10  9400.49   107643.90  9411.15   103.793 4.7020 105.482 4.6312 -1.688583      6.599775  
1 1 1 10  -17 19 o 79.249  2.7110 60715.32   4142.93   60031.72   6105.00   61298.86   5640.52   78.745  4.0279 79.591  3.6796 -0.8457489     5.455598  
1 1 1 10  -17 20 o 100.799 3.2331 98211.27   6285.64   90330.27   8919.80   105985.20  8858.98   96.601  4.7963 104.674 4.3922 -8.073326      6.503491  
1 1 1 10  -17 21 o 109.158 3.4344 115169.40  7230.96   105274.00  10387.78  124471.90  10071.79  104.286 5.1740 113.443 4.6068 -9.156853      6.927701  
1 1 1 10  -17 22 o 46.274  1.8008 20708.03   1606.18   21487.36   2249.81   19897.94   2293.80   47.107  2.4818 45.318  2.6322 1.789253       3.617717  
1 1 1 10  -17 23 o 30.875  1.9680 9242.14    1167.34   8083.46    1417.18   11687.34   2058.73   28.819  2.5734 34.651  3.1095 -5.832376      4.036265  
1 1 1 10  -17 24 o 70.768  2.5449 48420.51   3472.31   45990.13   4622.54   51567.67   5260.21   68.925  3.4840 72.982  3.7446 -4.057121      5.114768  
1 1 1 10  -17 25 o 35.728  1.9200 12361.16   1319.91   11995.16   1606.99   13120.02   2313.95   35.165  2.3803 36.713  3.2988 -1.548134      4.067916  
1 1 1 10  -17 26 o 7.7824  2.9256 425.016    596.714   175.380    809.777   721.632    882.694   7.9525  3.2733 9.7391  3.5777 -1.786562      4.849139  
1 1 1 10  -16 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -16 1  o 116.557 3.5565 131303.70  7996.16   147013.50  11327.76  115701.50  11288.90  123.298 4.7663 109.332 5.3629 13.96542       7.174833  
1 1 1 10  -16 2  o 90.237  3.0402 78715.17   5290.46   80467.53   7488.67   76969.20   7475.02   91.188  4.2643 89.175  4.3537 2.012978       6.094122  
1 1 1 10  -16 3  o 62.159  2.3268 37361.06   2788.23   42084.76   4430.93   34264.39   3587.58   65.926  3.4927 59.487  3.1339 6.438892       4.692601  
1 1 1 10  -16 4  o 131.333 3.9884 166705.41  10104.23  158261.50  14900.09  173894.41  13748.38  127.880 6.0505 134.092 5.3197 -6.211708      8.056495  
1 1 1 10  -16 5  o 130.928 3.8393 165669.00  9697.32   176919.00  13767.03  154590.41  13661.74  135.256 5.2807 126.405 5.6104 8.851105       7.704698  
1 1 1 10  -16 6  o 118.065 5.0866 134849.20  11570.66  134849.20  11570.66  0.0000     0.0000    118.065 5.0866 ?       ?      0.000000       5.086591  
1 1 1 10  -16 7  o 72.299  2.7135 50544.96   3781.97   52384.07   5379.00   48746.95   5318.54   73.557  3.7995 70.945  3.8969 2.611855       5.442574  
1 1 1 10  -16 8  o 119.338 3.5908 137642.09  8266.14   134723.00  11714.75  140536.70  11665.59  118.007 5.1528 120.536 5.0224 -2.529526      7.195550  
1 1 1 10  -16 9  o 62.707  3.6405 38097.10   4389.68   38097.10   4389.68   0.0000     0.0000    62.707  3.6405 ?       ?      0.000000       3.640486  
1 1 1 10  -16 10 o 31.625  3.1728 9754.89    1911.65   0.0000     0.0000    9754.89    1911.65   ?       ?      31.625  3.1728 0.000000       3.172784  
1 1 1 10  -16 11 o 116.077 3.5156 130223.70  7871.82   127338.10  11150.06  133091.09  11114.90  114.726 5.0449 117.299 4.9175 -2.573296      7.045063  
1 1 1 10  -16 12 o 27.851  2.2430 7538.75    1196.22   6305.34    1697.11   8756.56    1686.35   25.304  3.5721 29.969  2.9520 -4.664629      4.634040  
1 1 1 10  -16 13 o 39.201  2.2835 14889.31   1721.27   14140.57   2438.77   15632.53   2429.75   38.121  3.3466 40.112  3.1622 -1.990349      4.604223  
1 1 1 10  -16 14 f 96.294  3.1145 89630.01   5784.21   87740.70   8145.28   91551.98   8215.37   95.220  4.4417 97.273  4.3845 -2.053108      6.241189  
1 1 1 10  -16 15 o 146.843 4.1682 208380.00  11808.31  203806.91  16688.31  212965.30  16710.67  145.159 5.9658 148.395 5.8425 -3.235916      8.350127  
1 1 1 10  -16 16 o 67.879  2.6340 44557.74   3446.34   43594.49   4861.89   45530.54   4885.92   67.086  3.7678 68.568  3.7035 -1.481575      5.283226  
1 1 1 10  -16 17 o 35.226  2.2574 12031.17   1527.60   13298.40   2151.55   10742.96   2169.28   36.986  3.0390 33.178  3.4353 3.808395       4.586549  
1 1 1 10  -16 18 o 35.011  2.2556 11884.93   1516.94   9889.85    2133.76   13923.69   2156.99   31.808  3.5332 37.857  2.9742 -6.048836      4.618379  
1 1 1 10  -16 19 o 77.958  2.8057 58759.97   4217.19   51338.98   5949.99   66251.28   5978.12   72.792  4.2511 82.747  3.7507 -9.954742      5.669154  
1 1 1 10  -16 20 o 91.765  3.0490 81402.41   5395.83   75401.17   7615.28   87453.01   7646.53   88.253  4.4828 95.076  4.1747 -6.822617      6.125666  
1 1 1 10  -16 21 o 42.699  2.3631 17659.00   1941.02   15983.55   2729.65   19372.73   2760.66   40.532  3.5221 44.676  3.2214 -4.143013      4.773092  
1 1 1 10  -16 22 o 60.411  2.5523 35301.99   2971.00   36826.10   4177.58   33742.29   4226.09   61.655  3.5232 58.996  3.7283 2.659344       5.129652  
1 1 1 10  -16 23 o 10.296  3.1800 1019.00    695.794   674.852    922.267   1473.67    1060.06   9.7263  3.6412 12.461  3.9368 -2.734696      5.362555  
1 1 1 10  -16 24 o 30.089  2.3556 8795.59    1357.91   9437.11    1895.03   8118.56    1946.77   31.098  3.2011 28.774  3.5806 2.323479       4.802843  
1 1 1 10  -16 25 o 62.182  2.3003 37386.71   2757.54   31665.03   4273.85   41467.43   3609.32   57.132  3.8969 65.470  2.8616 -8.337166      4.834692  
1 1 1 10  -16 26 o 20.493  2.5330 4117.26    981.162   4343.65    1360.46   3871.88    1416.37   20.929  3.4887 19.684  3.8640 1.244974       5.205939  
1 1 1 10  -15 0  o 137.352 3.9904 182322.00  10573.70  187159.80  14972.05  177508.09  14934.97  139.109 5.5844 135.464 5.7218 3.646011       7.995287  
1 1 1 10  -15 1  o 120.026 3.6262 139235.00  8395.70   136500.41  11881.34  141962.30  11865.29  118.783 5.1920 121.145 5.0829 -2.362206      7.265837  
1 1 1 10  -15 2  o 248.176 6.5095 595136.19  31171.69  613154.31  44081.52  577114.81  44085.34  251.827 9.0789 244.294 9.3617 7.533524       13.04106  
1 1 1 10  -15 3  o 176.733 4.8506 301830.31  16539.75  310847.50  23400.29  292827.69  23381.21  179.294 6.7703 174.003 6.9720 5.289993       9.718347  
1 1 1 10  -15 4  o 76.032  2.7914 55896.25   4091.71   52692.79   5805.75   59057.71   5767.55   73.758  4.0919 78.112  3.8351 -4.353737      5.608177  
1 1 1 10  -15 5  o 68.604  2.6645 45514.76   3523.38   52340.27   5018.81   38881.58   4947.59   73.538  3.5444 63.325  4.0671 10.21297       5.394813  
1 1 1 10  -15 6  o 219.658 5.8302 466227.91  24710.26  478823.59  34990.90  453697.31  34900.45  222.534 8.1558 216.601 8.3591 5.933197       11.67862  
1 1 1 10  -15 7  o 120.212 5.1313 139794.00  11885.28  139794.00  11885.28  0.0000     0.0000    120.212 5.1313 ?       ?      0.000000       5.131341  
1 1 1 10  -15 8  o 190.745 5.5013 351614.09  20243.78  334796.19  31072.34  364017.09  26684.15  186.003 8.6741 194.029 7.1334 -8.027039      11.23053  
1 1 1 10  -15 9  o 89.444  2.9994 77338.30   5173.74   80965.34   7331.80   73740.80   7301.85   91.475  4.1612 87.280  4.3457 4.194321       6.016666  
1 1 1 10  -15 10 o 118.612 3.6635 135978.41  8381.67   134214.50  12213.43  137548.59  11523.56  117.773 5.3841 119.246 5.0151 -1.473007      7.357988  
1 1 1 10  -15 11 o 112.430 4.8799 122286.90  10570.30  122286.90  10570.30  0.0000     0.0000    112.430 4.8799 ?       ?      0.000000       4.879908  
1 1 1 10  -15 12 o 164.226 4.5518 260624.41  14422.40  242780.30  20409.50  278422.59  20383.23  158.424 6.6859 169.691 6.2305 -11.26759      9.138932  
1 1 1 10  -15 13 o 114.874 3.5683 127545.20  7906.58   123680.80  11468.59  131045.50  10915.10  113.053 5.2674 116.394 4.8666 -3.341820      7.171413  
1 1 1 10  -15 14 o 39.877  1.8292 15387.29   1404.95   15064.83   1709.35   16058.72   2466.55   39.434  2.2539 40.658  3.1663 -1.223396      3.886607  
1 1 1 10  -15 15 o 124.124 3.6816 148899.70  8815.50   146624.50  12455.90  151183.00  12478.14  123.114 5.2509 125.020 5.1794 -1.905525      7.375549  
1 1 1 10  -15 16 o 65.831  3.1230 41940.35   3959.00   41940.35   3959.00   0.0000     0.0000    65.831  3.1230 ?       ?      0.000000       3.122966  
1 1 1 10  -15 17 o 27.079  2.2413 7129.19    1161.63   8294.98    1633.59   5936.75    1652.16   29.162  2.9408 24.536  3.5932 4.625513       4.643230  
1 1 1 10  -15 18 o 87.606  2.9069 74189.98   4911.28   72086.58   6789.60   76498.45   7112.86   86.306  4.0851 88.910  4.1540 -2.604408      5.826141  
1 1 1 10  -15 19 f 32.212  2.2436 10067.74   1386.99   10913.08   1947.98   9198.53    1975.31   33.480  3.0461 30.678  3.3906 2.802132       4.557998  
1 1 1 10  -15 20 o 80.049  2.8397 61951.65   4383.00   56358.89   6180.40   67610.40   6216.76   76.282  4.2117 83.588  3.8616 -7.306290      5.714025  
1 1 1 10  -15 21 o 120.086 3.6004 139371.59  8340.38   128156.70  11770.34  150681.30  11819.99  115.082 5.3103 124.823 4.9130 -9.740303      7.234421  
1 1 1 10  -15 22 o 63.692  2.5927 39236.17   3182.37   34714.72   4471.22   43878.23   4530.46   59.833  3.8906 67.319  3.4968 -7.486309      5.231069  
1 1 1 10  -15 23 o 31.579  2.3466 9682.58    1420.90   9263.62    1979.28   10128.09   2041.05   30.788  3.3846 32.215  3.3286 -1.426941      4.747102  
1 1 1 10  -15 24 o 66.346  2.6338 42570.84   3367.87   40059.37   4734.41   45143.66   4791.89   64.296  3.8302 68.278  3.6473 -3.981987      5.289029  
1 1 1 10  -15 25 o 29.630  2.3558 8531.14    1336.97   9312.34    1863.69   7702.83    1919.05   30.893  3.1687 28.010  3.6332 2.883060       4.820890  
1 1 1 10  -15 26 o 42.026  1.9820 17092.60   1604.13   16404.63   1972.85   18434.86   2755.68   41.142  2.4947 43.569  3.2996 -2.426960      4.136548  
1 1 1 10  -14 0  o 51.644  3.4704 25869.89   3441.08   25869.89   3441.08   0.0000     0.0000    51.644  3.4704 ?       ?      0.000000       3.470357  
1 1 1 10  -14 1  o 93.418  3.1007 84359.75   5586.28   83567.39   7909.74   85148.30   7890.67   92.924  4.4203 93.803  4.3678 -0.8792648     6.214218  
1 1 1 10  -14 2  o 206.610 5.5348 412489.59  22064.35  424213.81  31201.30  400761.81  31206.10  209.458 7.7266 203.569 7.9531 5.888916       11.08838  
1 1 1 10  -14 3  o 174.349 4.7970 293742.31  16136.37  296595.41  22821.39  290889.81  22819.16  175.129 6.7604 173.432 6.8264 1.697769       9.607393  
1 1 1 10  -14 4  o 304.576 7.8516 896355.69  46144.55  926039.19  65278.65  866709.38  65237.88  309.488 10.939 299.383 11.304 10.10461       15.73019  
1 1 1 10  -14 5  o 308.050 7.9375 916915.69  47181.32  919218.38  66759.99  914617.81  66688.99  308.334 11.230 307.560 11.247 0.7742004      15.89366  
1 1 1 10  -14 6  o 46.960  2.3674 21347.92   2140.08   24927.36   3051.62   17883.80   3002.05   50.712  3.1312 42.880  3.6602 7.832256       4.816787  
1 1 1 10  -14 7  o 154.281 4.3425 230023.09  12925.49  222665.91  18305.83  237337.91  18253.08  151.725 6.2609 156.661 6.0445 -4.935745      8.702583  
1 1 1 10  -14 8  o 246.731 6.4647 588227.38  30776.89  583255.31  43541.30  593192.12  43508.89  245.598 9.1963 247.688 9.1114 -2.089294      12.94565  
1 1 1 10  -14 9  o 130.380 5.4097 164425.80  13591.55  164425.80  13591.55  0.0000     0.0000    130.380 5.4097 ?       ?      0.000000       5.409686  
1 1 1 10  -14 10 o 51.934  2.0266 26083.07   2028.67   24424.95   3378.89   27017.69   2536.78   50.172  3.5094 52.837  2.4931 -2.665890      4.304820  
1 1 1 10  -14 11 o 239.857 6.7912 555969.62  31426.30  532659.38  48989.16  572270.00  40966.22  234.618 10.841 243.288 8.7333 -8.669937      13.92144  
1 1 1 10  -14 12 o 27.783  1.7266 7481.98    921.801   6939.34    1093.59   8813.75    1713.22   26.722  2.1369 30.064  2.9904 -3.341335      3.675441  
1 1 1 10  -14 13 o 118.461 3.5601 135626.80  8135.32   136846.70  11511.24  134409.50  11498.92  118.941 5.0227 117.873 5.0632 1.067520       7.131905  
1 1 1 10  -14 14 o 95.535  4.4042 88317.33   8103.72   88317.33   8103.72   0.0000     0.0000    95.535  4.4042 ?       ?      0.000000       4.404157  
1 1 1 10  -14 15 o 86.468  2.9418 72279.47   4905.32   70578.12   6927.48   73990.39   6946.91   85.390  4.2139 87.439  4.1256 -2.048950      5.897209  
1 1 1 10  -14 16 o 128.073 3.7649 158521.50  9301.75   160049.20  13135.14  156984.70  13174.29  128.635 5.2988 127.393 5.3670 1.242424       7.541974  
1 1 1 10  -14 17 o 25.906  1.7316 6509.27    861.329   7161.75    1582.90   6234.80    1026.63   27.059  3.0841 25.322  2.1188 1.736830       3.741778  
1 1 1 10  -14 18 o 132.427 3.8603 169480.09  9862.05   176950.20  13921.20  161954.30  13973.04  135.266 5.3397 129.387 5.6054 5.879044       7.741579  
1 1 1 10  -14 19 f 126.306 3.7271 154179.00  9081.20   149348.80  12814.67  159051.80  12871.04  124.251 5.3530 128.236 5.2081 -3.985893      7.468527  
1 1 1 10  -14 20 o 79.135  2.6090 60535.42   3981.78   61681.98   5633.25   59390.62   5628.94   79.840  3.6632 78.337  3.7315 1.503395       5.229075  
1 1 1 10  -14 21 o 33.699  1.8291 10997.99   1185.92   12178.12   1449.28   8606.48    2063.11   35.449  2.1267 29.627  3.6853 5.822880       4.254953  
1 1 1 10  -14 22 o 32.897  1.6634 10476.34   1053.32   8437.33    1443.15   12800.90   1540.89   29.449  2.5631 36.343  2.2058 -6.894556      3.381572  
1 1 1 10  -14 23 o 14.622  2.7232 2131.42    740.697   2543.23    966.815   1546.26    1152.48   15.940  3.2510 12.826  4.1110 3.113800       5.241121  
1 1 1 10  -14 24 o 44.460  2.3811 19141.91   2036.98   17401.23   2849.85   20960.11   2912.62   42.305  3.5201 46.476  3.2659 -4.170826      4.801744  
1 1 1 10  -14 25 o 72.391  2.7269 50674.09   3805.41   50968.38   5352.73   50373.36   5411.07   72.551  3.8339 72.122  3.8995 0.4294434      5.468535  
1 1 1 10  -14 26 o 39.096  3.2409 14860.59   2425.01   14860.59   2425.01   0.0000     0.0000    39.096  3.2409 ?       ?      0.000000       3.240930  
1 1 1 10  -13 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -13 1  o 60.984  3.6318 36038.79   4257.93   36038.79   4257.93   0.0000     0.0000    60.984  3.6318 ?       ?      0.000000       3.631819  
1 1 1 10  -13 2  o 138.326 5.6691 185069.59  15112.08  0.0000     0.0000    185069.59  15112.08  ?       ?      138.326 5.6691 0.000000       5.669079  
1 1 1 10  -13 3  o 116.382 3.5978 130913.80  8076.62   151750.00  11182.44  108190.70  11677.80  125.276 4.6301 105.695 5.7426 19.58089       7.376666  
1 1 1 10  -13 4  o 217.536 5.7870 457268.31  24290.03  475776.41  34362.75  438784.81  34339.82  221.828 8.0345 213.006 8.3642 8.822525       11.59795  
1 1 1 10  -13 5  o 199.036 5.3610 382805.59  20587.73  377741.00  29140.31  387853.00  29090.64  197.639 7.6491 200.275 7.5348 -2.636124      10.73698  
1 1 1 10  -13 6  o 164.848 6.4808 262806.69  20591.80  0.0000     0.0000    262806.69  20591.80  ?       ?      164.848 6.4808 0.000000       6.480800  
1 1 1 10  -13 7  o 220.835 5.8599 471238.00  24969.24  461866.31  35334.78  480585.50  35288.93  218.544 8.3877 222.942 8.2103 -4.397751      11.73722  
1 1 1 10  -13 8  o 168.576 4.6533 274612.09  15134.59  276870.81  21416.92  272359.00  21390.21  169.204 6.5666 167.816 6.6131 1.388245       9.319483  
1 1 1 10  -13 9  o 91.107  2.9767 80235.38   5230.38   86397.77   7293.13   73709.45   7505.17   94.507  4.0051 87.256  4.4688 7.251007       6.000854  
1 1 1 10  -13 10 f 171.052 4.7042 282737.91  15524.97  280523.19  21961.00  284950.41  21950.27  170.314 6.6899 171.657 6.6339 -1.342896      9.421403  
1 1 1 10  -13 11 o 71.912  2.6887 50004.33   3727.42   45837.19   5273.11   54165.95   5269.61   68.783  3.9868 74.807  3.6587 -6.024437      5.411125  
1 1 1 10  -13 12 o 154.898 4.3403 231863.91  12970.93  225184.30  18349.04  238535.70  18338.29  152.583 6.2401 157.056 6.0575 -4.472778      8.696674  
1 1 1 10  -13 13 o 74.199  2.7245 53233.60   3897.41   52105.24   5515.80   54358.66   5507.73   73.354  3.9077 74.933  3.8186 -1.578400      5.463708  
1 1 1 10  -13 14 o 25.462  1.7281 6288.92    844.717   6589.93    1558.18   6163.63    1005.26   25.930  3.1779 25.179  2.0861 0.7515087      3.801434  
1 1 1 10  -13 15 o 82.488  4.0621 65861.19   6451.11   65861.19   6451.11   0.0000     0.0000    82.488  4.0621 ?       ?      0.000000       4.062130  
1 1 1 10  -13 16 o 28.843  2.2366 8081.16    1236.06   7816.64    1736.60   8352.78    1759.74   28.267  3.2397 29.240  3.1668 -0.9735889     4.530342  
1 1 1 10  -13 17 o 92.436  3.0494 82595.80   5436.22   74547.53   7661.47   90756.42   7714.76   87.748  4.5365 96.860  4.1338 -9.111832      6.137444  
1 1 1 10  -13 18 o 86.267  2.8724 71940.11   4778.75   72078.36   6585.59   71786.35   6945.08   86.307  3.9617 86.121  4.1884 0.1860962      5.765178  
1 1 1 10  -13 19 o 33.920  1.7826 11140.82   1163.61   12950.15   2103.93   10343.49   1396.67   36.498  3.0117 32.653  2.2282 3.844440       3.746371  
1 1 1 10  -13 20 o 53.068  2.4417 27251.09   2495.69   30353.34   3528.03   24143.84   3530.86   55.971  3.2783 49.867  3.6926 6.103252       4.937835  
1 1 1 10  -13 21 o 50.163  2.4161 24354.24   2333.72   24687.03   3285.07   24015.17   3315.89   50.449  3.3915 49.749  3.4731 0.7000084      4.854353  
1 1 1 10  -13 22 o 89.902  3.0162 78131.81   5229.37   74843.02   7363.31   81478.66   7428.02   87.932  4.3496 91.763  4.2027 -3.831261      6.048288  
1 1 1 10  -13 23 o 24.301  2.4134 5758.35    1117.66   6883.24    1547.11   4530.45    1616.39   26.521  3.0777 21.304  4.0772 5.216793       5.108390  
1 1 1 10  -13 24 o 20.600  2.2382 4145.92    876.126   3130.51    1335.88   4912.34    1160.59   17.655  4.0097 22.388  2.7415 -4.732929      4.857331  
1 1 1 10  -13 25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -13 26 o 41.665  2.3082 16814.32   1850.05   16055.50   2601.02   17591.33   2631.98   40.639  3.3437 42.560  3.2262 -1.920990      4.646352  
1 1 1 10  -12 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -12 1  o 44.914  3.3460 19587.15   2881.46   19587.15   2881.46   0.0000     0.0000    44.914  3.3460 ?       ?      0.000000       3.346031  
1 1 1 10  -12 2  o 200.728 5.3961 389340.41  20898.80  392333.50  29554.74  386347.00  29555.99  201.427 7.6113 199.880 7.6710 1.547180       10.80635  
1 1 1 10  -12 3  o 134.742 3.9223 175458.59  10195.56  179376.20  14417.89  171540.20  14419.51  136.185 5.4933 133.167 5.6195 3.018021       7.858488  
1 1 1 10  -12 4  o 214.712 8.1016 445791.81  33533.37  0.0000     0.0000    445791.81  33533.37  ?       ?      214.712 8.1016 0.000000       8.101584  
1 1 1 10  -12 5  o 22.655  2.2511 5004.89    971.865   5638.56    1392.84   4403.65    1356.72   23.968  3.0802 21.081  3.4518 2.886665       4.626301  
1 1 1 10  -12 6  o 278.554 7.2288 749739.19  38854.16  748352.88  54969.38  751123.38  54926.79  278.201 10.249 278.717 10.222 -0.5161743     14.47494  
1 1 1 10  -12 7  o 255.177 9.4486 629620.12  46482.57  629620.12  46482.57  0.0000     0.0000    255.177 9.4486 ?       ?      0.000000       9.448637  
1 1 1 10  -12 8  o 135.448 4.1094 177313.50  10736.92  185318.80  15916.71  170629.00  14544.49  138.406 5.9688 132.809 5.6839 5.596939       8.242176  
1 1 1 10  -12 9  o 57.435  2.4755 31912.48   2739.35   36504.85   3880.81   27352.06   3867.29   61.398  3.2849 53.087  3.7972 8.311218       5.020907  
1 1 1 10  -12 10 o 74.329  2.7296 53419.29   3911.53   52824.30   5535.62   54012.61   5527.88   73.861  3.8946 74.692  3.8452 -0.8309784     5.472961  
1 1 1 10  -12 11 o 89.371  2.9426 77208.59   5071.83   72123.41   7048.67   82667.98   7303.42   86.321  4.2413 92.436  4.1015 -6.115479      5.900014  
1 1 1 10  -12 12 o 299.400 8.3767 866249.31  48386.58  831135.00  76174.61  890000.88  62649.10  293.073 13.495 303.407 10.709 -10.33347      17.22768  
1 1 1 10  -12 13 o 95.944  3.1112 88979.26   5756.98   86711.02   8142.96   91245.98   8140.24   94.657  4.4671 97.112  4.3515 -2.454361      6.236239  
1 1 1 10  -12 14 o 157.434 4.3949 239516.30  13349.08  225215.80  18874.78  253827.91  18882.12  152.586 6.4196 162.020 6.0453 -9.433334      8.817966  
1 1 1 10  -12 15 o 69.726  2.6550 47013.29   3568.58   48191.93   5038.34   45826.77   5055.17   70.548  3.7111 68.785  3.8205 1.763878       5.326224  
1 1 1 10  -12 16 f 79.872  2.8243 61677.93   4349.60   59453.22   6132.23   63930.49   6170.49   78.362  4.0661 81.272  3.9432 -2.910774      5.664033  
1 1 1 10  -12 17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -12 18 o 55.525  2.4490 29827.99   2619.64   23883.94   3678.23   35946.50   3731.81   49.583  3.8720 60.931  3.1825 -11.34777      5.011991  
1 1 1 10  -12 19 o 52.771  2.4187 26946.87   2458.41   28179.73   3452.28   25678.46   3501.69   53.919  3.3317 51.446  3.5462 2.472458       4.865714  
1 1 1 10  -12 20 o 35.061  2.2470 11918.89   1513.48   8738.58    2117.33   15241.58   2164.20   29.848  3.7562 39.628  2.8469 -9.779715      4.713175  
1 1 1 10  -12 21 o 84.941  2.8321 69746.28   4639.31   65934.77   6726.72   73203.98   6406.91   82.525  4.2349 86.986  3.8232 -4.460663      5.705393  
1 1 1 10  -12 22 o 77.214  2.7993 57645.38   4167.39   60397.43   5861.27   54831.81   5926.42   78.994  3.8537 75.244  4.0938 3.749359       5.622319  
1 1 1 10  -12 23 o 61.890  2.5528 37048.88   3044.62   35592.39   4292.97   38522.82   4318.63   60.601  3.6856 63.062  3.5605 -2.461426      5.124566  
1 1 1 10  -12 24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -12 25 f 33.777  2.2531 11065.60   1461.29   10773.84   2053.43   11364.95   2079.98   33.246  3.2393 34.158  3.1899 -0.9129219     4.546301  
1 1 1 10  -12 26 o 21.934  1.7671 4675.72    742.205   4603.43    885.806   4846.06    1359.74   21.729  2.1385 22.164  3.2752 -0.4344807     3.911595  
1 1 1 10  -11 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -11 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -11 2  o 330.831 12.018 1058238.00 76655.83  1058238.00 76655.83  0.0000     0.0000    330.831 12.018 ?       ?      0.000000       12.01800  
1 1 1 10  -11 3  o 45.314  2.3440 19880.74   2044.29   18120.88   2891.36   21639.88   2890.76   43.179  3.4973 47.232  3.1878 -4.053738      4.732152  
1 1 1 10  -11 4  o 279.029 7.2375 752301.31  38967.28  788510.81  55115.03  716109.88  55101.08  285.586 10.009 272.124 10.505 13.46246       14.50930  
1 1 1 10  -11 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -11 6  o 88.480  3.0047 75680.80   5126.79   68914.41   7264.48   82394.90   7236.37   84.362  4.4749 92.284  4.0704 -7.922745      6.049196  
1 1 1 10  -11 7  o 119.816 3.6075 138746.09  8337.79   138711.59  11804.36  138780.50  11778.52  119.746 5.1163 119.776 5.1037 -0.3033447E-01 7.226638  
1 1 1 10  -11 8  o 185.668 7.1454 333363.50  25572.88  333363.50  25572.88  0.0000     0.0000    185.668 7.1454 ?       ?      0.000000       7.145351  
1 1 1 10  -11 9  o 96.229  3.1242 89509.41   5798.24   98985.88   8201.34   80039.33   8198.57   101.161 4.2072 90.923  4.6849 10.23714       6.296715  
1 1 1 10  -11 10 o 66.283  2.6016 42488.66   3323.73   45300.37   4702.10   39680.85   4698.83   68.401  3.5720 63.991  3.8196 4.409637       5.229603  
1 1 1 10  -11 11 o 136.748 3.9460 180718.59  10410.08  184116.09  14720.44  177319.50  14723.71  137.974 5.5358 135.395 5.6434 2.579208       7.905210  
1 1 1 10  -11 12 o 171.808 4.7171 285241.09  15636.39  279901.31  22107.67  290586.09  22118.71  170.122 6.7424 173.349 6.6192 -3.226425      9.448480  
1 1 1 10  -11 13 o 91.813  3.0326 81486.33   5369.83   77694.62   7591.68   85282.88   7596.51   89.593  4.4012 93.885  4.2004 -4.292519      6.083862  
1 1 1 10  -11 14 o 60.400  2.2462 35275.98   2615.52   34951.29   3374.42   35764.63   4139.58   60.093  2.9164 60.756  3.5434 -0.6634827     4.589271  
1 1 1 10  -11 15 o 141.762 4.0519 194212.30  11081.52  190695.30  15659.23  197740.59  15684.07  140.411 5.7872 142.990 5.6911 -2.578430      8.116664  
1 1 1 10  -11 16 o 31.725  3.2124 9818.17    1941.08   0.0000     0.0000    9818.17    1941.08   ?       ?      31.725  3.2124 0.000000       3.212440  
1 1 1 10  -11 17 o 53.496  2.4245 27690.77   2498.27   25203.16   3510.55   30243.29   3556.06   50.963  3.5899 55.867  3.3108 -4.903984      4.883529  
1 1 1 10  -11 18 o 26.919  2.2338 7045.29    1150.80   8952.84    1611.05   5057.93    1644.41   30.322  2.7822 22.563  3.9158 7.759455       4.803567  
1 1 1 10  -11 19 o 63.207  2.5617 38640.79   3120.48   40184.85   4384.46   37055.82   4442.16   64.414  3.5382 61.835  3.7373 2.578220       5.146487  
1 1 1 10  -11 20 o 80.689  4.0529 63026.68   6295.31   0.0000     0.0000    63026.68   6295.31   ?       ?      80.689  4.0529 0.000000       4.052889  
1 1 1 10  -11 21 o 103.535 4.7200 103724.10  9412.66   103724.10  9412.66   0.0000     0.0000    103.535 4.7200 ?       ?      0.000000       4.719952  
1 1 1 10  -11 22 o 58.847  2.1954 33484.93   2490.63   38082.61   3208.03   26508.69   3951.66   62.744  2.6535 52.247  3.9456 10.49771       4.754853  
1 1 1 10  -11 23 o 16.680  3.4221 2785.59    1065.35   0.0000     0.0000    2785.59    1065.35   ?       ?      16.680  3.4221 0.000000       3.422113  
1 1 1 10  -11 24 o 133.412 3.8847 172012.30  9998.18   175088.30  14101.73  168903.20  14177.70  134.547 5.4383 132.140 5.5682 2.407227       7.783341  
1 1 1 10  -11 25 o 110.620 3.4721 118274.60  7408.21   112268.10  10268.80  124793.50  10697.94  107.714 4.9497 113.578 4.8887 -5.864464      6.956966  
1 1 1 10  -11 26 o 25.856  1.6973 6483.12    842.818   6496.41    997.097   6449.87    1577.32   25.860  2.0124 25.639  3.2591 0.2209206      3.830368  
1 1 1 10  -10 0  o 87.430  4.2396 73985.30   7137.09   0.0000     0.0000    73985.30   7137.09   ?       ?      87.430  4.2396 0.000000       4.239603  
1 1 1 10  -10 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -10 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -10 3  o 72.194  3.3631 50435.96   4676.02   50435.96   4676.02   0.0000     0.0000    72.194  3.3631 ?       ?      0.000000       3.363115  
1 1 1 10  -10 4  o 209.790 5.6027 425281.81  22678.75  449535.69  32075.34  401036.19  32069.86  215.628 7.7150 203.630 8.1716 11.99728       11.23819  
1 1 1 10  -10 5  o 99.595  3.1998 95878.90   6146.48   113335.70  8719.82   78639.70   8665.30   108.258 4.1786 90.106  4.9993 18.15208       6.515644  
1 1 1 10  -10 6  o 76.788  2.6834 57005.99   3973.26   48241.59   5353.82   67751.29   5928.05   70.572  3.9439 83.684  3.6771 -13.11131      5.392185  
1 1 1 10  -10 7  o 267.685 9.8663 692848.00  50917.34  0.0000     0.0000    692848.00  50917.34  ?       ?      267.685 9.8663 0.000000       9.866324  
1 1 1 10  -10 8  o 93.620  3.0869 84725.20   5573.53   84215.74   7889.55   85232.73   7874.81   93.286  4.3916 93.850  4.3567 -0.5644379     6.186088  
1 1 1 10  -10 9  f 114.747 3.6556 127268.10  8090.53   141658.70  11446.57  112901.70  11436.92  121.022 4.9078 107.991 5.5021 13.03118       7.372836  
1 1 1 10  -10 10 o 213.432 5.6772 440174.81  23379.42  408529.09  33060.48  471832.00  33066.50  205.520 8.3470 220.915 7.7626 -15.39552      11.39871  
1 1 1 10  -10 11 o 95.426  3.1042 88021.66   5713.01   82502.51   8076.49   93548.82   8082.36   92.323  4.5438 98.336  4.2661 -6.012978      6.232652  
1 1 1 10  -10 12 f 220.104 8.2575 468451.31  35037.56  468451.31  35037.56  0.0000     0.0000    220.104 8.2575 ?       ?      0.000000       8.257488  
1 1 1 10  -10 13 o 187.668 7.1900 340579.31  26010.21  340579.31  26010.21  0.0000     0.0000    187.668 7.1900 ?       ?      0.000000       7.189977  
1 1 1 10  -10 14 o 73.754  2.5670 52589.33   3650.73   50936.19   4896.53   54658.48   5478.10   72.545  3.5054 75.141  3.7873 -2.596268      5.160548  
1 1 1 10  -10 15 o 141.267 4.0396 192857.80  11009.37  182601.00  15555.71  203151.20  15583.54  137.390 5.8764 144.940 5.5778 -7.550140      8.102042  
1 1 1 10  -10 16 o 155.040 4.3462 232287.20  13000.38  236969.00  18361.71  227581.30  18409.01  156.537 6.0855 153.395 6.2272 3.142502       8.706953  
1 1 1 10  -10 17 o 83.499  2.8901 67404.03   4653.43   68350.74   6552.67   66440.80   6609.59   84.037  4.0495 82.847  4.1443 1.189911       5.794274  
1 1 1 10  -10 18 o 39.405  2.2819 15043.41   1729.05   17660.90   2423.68   12330.64   2467.41   42.664  2.9599 35.548  3.6457 7.115749       4.695993  
1 1 1 10  -10 19 o 71.100  3.8288 48954.58   5237.83   0.0000     0.0000    48954.58   5237.83   ?       ?      71.100  3.8288 0.000000       3.828766  
1 1 1 10  -10 20 o 135.929 4.3143 178590.80  11310.88  181288.91  15990.54  175889.00  16001.47  136.886 6.0639 134.824 6.1619 2.062546       8.645216  
1 1 1 10  -10 21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -10 22 o 52.658  3.4617 26890.61   3500.77   0.0000     0.0000    26890.61   3500.77   ?       ?      52.658  3.4617 0.000000       3.461668  
1 1 1 10  -10 23 o 88.664  2.9911 75994.93   5114.29   77861.32   7196.66   74090.67   7269.29   89.700  4.1658 87.489  4.3157 2.211014       5.998242  
1 1 1 10  -10 24 o 51.720  2.4108 25885.37   2401.31   25161.75   3372.33   26629.63   3420.11   50.930  3.4490 52.405  3.3977 -1.474495      4.841492  
1 1 1 10  -10 25 o 37.656  2.2741 13741.84   1646.01   12458.93   2308.95   15067.54   2347.15   35.761  3.3836 39.379  3.1116 -3.618828      4.596797  
1 1 1 10  -10 26 o 16.446  2.4009 2666.78    740.062   2671.63    1036.78   2661.73    1056.72   16.331  3.3982 16.294  3.4649 0.3675270E-01  4.853159  
1 1 1 10  -9  0  o 42.270  3.3213 17359.79   2689.51   0.0000     0.0000    17359.79   2689.51   ?       ?      42.270  3.3213 0.000000       3.321298  
1 1 1 10  -9  1  o 133.273 5.5194 171801.09  14174.97  0.0000     0.0000    171801.09  14174.97  ?       ?      133.273 5.5194 0.000000       5.519405  
1 1 1 10  -9  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -9  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -9  4  o 47.513  2.3701 21852.75   2167.89   26497.76   3068.72   17225.00   3063.01   52.296  3.0518 42.063  3.8120 10.23244       4.883084  
1 1 1 10  -9  5  o 125.606 5.2783 152611.09  12775.17  0.0000     0.0000    152611.09  12775.17  ?       ?      125.606 5.2783 0.000000       5.278322  
1 1 1 10  -9  6  o 273.413 10.061 722809.81  53031.29  0.0000     0.0000    722809.81  53031.29  ?       ?      273.413 10.061 0.000000       10.06063  
1 1 1 10  -9  7  o 153.606 6.1318 228194.70  18153.25  0.0000     0.0000    228194.70  18153.25  ?       ?      153.606 6.1318 0.000000       6.131846  
1 1 1 10  -9  8  o 145.636 4.1533 204969.20  11669.26  199347.00  16511.64  210579.41  16494.03  143.559 5.9687 147.561 5.7992 -4.002625      8.322042  
1 1 1 10  -9  9  o 54.518  2.6541 28767.62   2785.99   28767.62   2785.99   0.0000     0.0000    54.518  2.6541 ?       ?      0.000000       2.654112  
1 1 1 10  -9  10 o 104.659 3.2878 105871.60  6636.93   101811.70  9387.16   109929.60  9384.92   102.573 4.7517 106.600 4.5693 -4.027328      6.592240  
1 1 1 10  -9  11 o 166.958 6.5313 269575.50  21018.32  269575.50  21018.32  0.0000     0.0000    166.958 6.5313 ?       ?      0.000000       6.531283  
1 1 1 10  -9  12 o 94.560  3.0870 86433.27   5629.84   82682.06   7956.31   90194.83   7967.29   92.427  4.4707 96.553  4.2835 -4.125710      6.191558  
1 1 1 10  -9  13 o 170.686 4.6917 281528.31  15450.57  273912.00  21845.18  289151.91  21855.62  168.290 6.7351 172.922 6.5565 -4.632446      9.399424  
1 1 1 10  -9  14 o 99.397  3.1759 95496.16   6088.55   96291.86   8602.45   94697.48   8618.60   99.760  4.4765 98.927  4.5232 0.8331528      6.363832  
1 1 1 10  -9  15 o 170.383 6.6321 280741.91  21780.84  280741.91  21780.84  0.0000     0.0000    170.383 6.6321 ?       ?      0.000000       6.632085  
1 1 1 10  -9  16 o 177.033 6.8451 303079.81  23358.59  303079.81  23358.59  0.0000     0.0000    177.033 6.8451 ?       ?      0.000000       6.845131  
1 1 1 10  -9  17 o 81.144  2.8430 63657.47   4448.29   54461.77   6259.57   73039.23   6322.57   74.975  4.3417 86.890  3.7769 -11.91426      5.754567  
1 1 1 10  -9  18 o 164.919 4.5664 262828.50  14529.74  258344.70  20505.59  267349.81  20590.97  163.439 6.5096 166.271 6.4246 -2.831833      9.146112  
1 1 1 10  -9  19 o 11.220  2.3082 1260.56    483.452   1481.06    608.451   882.971    796.220   12.148  2.6668 10.012  3.4246 2.135890       4.340484  
1 1 1 10  -9  20 o 53.255  2.6077 27450.75   2673.80   27450.75   2673.80   0.0000     0.0000    53.255  2.6077 ?       ?      0.000000       2.607743  
1 1 1 10  -9  21 o 139.760 6.2818 188991.00  16911.66  0.0000     0.0000    188991.00  16911.66  ?       ?      139.760 6.2818 0.000000       6.281821  
1 1 1 10  -9  22 o 51.993  1.8129 26134.50   1817.52   24387.68   2568.55   27886.24   2572.17   50.185  2.6597 53.682  2.4878 -3.496792      3.641910  
1 1 1 10  -9  23 o 27.435  2.2260 7315.70    1169.27   6345.91    1637.98   8323.37    1669.67   25.407  3.4255 29.206  3.0030 -3.798943      4.555495  
1 1 1 10  -9  24 o 49.384  2.3828 23603.49   2265.80   24139.60   3181.45   23051.67   3227.72   49.889  3.3210 48.738  3.4516 1.151340       4.789843  
1 1 1 10  -9  25 o 61.010  2.5349 36003.95   2980.17   34819.38   4188.94   37217.98   4240.73   59.940  3.6359 61.982  3.5578 -2.042015      5.086967  
1 1 1 10  -9  26 o 26.698  1.6320 6908.49    837.443   7116.93    981.312   6349.85    1606.54   27.083  1.8880 25.424  3.3537 1.658756       3.848680  
1 1 1 10  -8  0  o 111.503 3.4545 120169.10  7429.76   121252.60  10483.19  119075.60  10531.51  111.953 4.8603 110.939 4.9279 1.014481       6.921471  
1 1 1 10  -8  1  o 135.794 5.6022 178361.50  14660.11  0.0000     0.0000    178361.50  14660.11  ?       ?      135.794 5.6022 0.000000       5.602214  
1 1 1 10  -8  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -8  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -8  4  o 50.001  3.4021 24253.04   3265.57   24253.04   3265.57   0.0000     0.0000    50.001  3.4021 ?       ?      0.000000       3.402077  
1 1 1 10  -8  5  o 241.855 6.3535 565207.31  29649.76  538597.12  41933.04  591812.38  41929.15  235.994 9.2185 247.411 8.7894 -11.41653      12.73714  
1 1 1 10  -8  6  o 67.251  2.6374 43739.18   3418.71   39217.95   4839.37   48243.32   4830.21   63.607  3.9593 70.594  3.5544 -6.987480      5.320679  
1 1 1 10  -8  7  o 111.509 3.4421 120181.20  7403.60   118987.30  10482.50  121369.60  10458.09  110.898 4.9067 112.008 4.8462 -1.109459      6.896457  
1 1 1 10  -8  8  o 138.359 3.9974 185002.41  10669.96  187730.30  15101.17  182282.70  15078.06  139.320 5.6242 137.277 5.6998 2.042755       8.007483  
1 1 1 10  -8  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -8  10 o 139.605 4.0136 188346.41  10809.54  199552.20  15295.16  177164.50  15278.86  143.651 5.5237 135.326 5.8602 8.324539       8.053097  
1 1 1 10  -8  11 f 239.301 6.2855 553335.81  29022.93  554255.69  41044.31  552415.69  41044.92  239.417 8.8925 239.019 8.9076 0.3988495      12.58653  
1 1 1 10  -8  12 o 162.207 4.5047 254256.41  14097.52  252439.59  19932.95  256074.59  19940.86  161.562 6.4012 162.724 6.3577 -1.162552      9.021970  
1 1 1 10  -8  13 o 60.800  3.5689 35817.80   4172.09   35817.80   4172.09   0.0000     0.0000    60.800  3.5689 ?       ?      0.000000       3.568911  
1 1 1 10  -8  14 o 54.763  2.1039 29001.22   2220.96   29279.46   2810.78   28538.78   3623.66   55.002  2.6540 54.254  3.4768 0.7482491      4.374027  
1 1 1 10  -8  15 o 228.683 6.0320 505324.81  26616.27  506525.69  37629.45  504122.50  37652.75  228.876 8.5282 228.330 8.5541 0.5452881      12.07901  
1 1 1 10  -8  16 o 52.446  3.4178 26673.04   3442.85   0.0000     0.0000    26673.04   3442.85   ?       ?      52.446  3.4178 0.000000       3.417782  
1 1 1 10  -8  17 o 73.523  3.8354 52339.34   5427.04   52339.34   5427.04   0.0000     0.0000    73.523  3.8354 ?       ?      0.000000       3.835422  
1 1 1 10  -8  18 o 46.351  2.3442 20798.10   2091.60   22434.24   2931.27   19100.97   2985.41   48.096  3.1736 44.337  3.5154 3.759304       4.735976  
1 1 1 10  -8  19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -8  20 o 120.778 3.6155 140983.30  8423.68   142146.20  11872.77  139804.41  11953.41  121.223 5.0828 120.216 5.1608 1.007790       7.243486  
1 1 1 10  -8  21 o 53.336  2.4282 27525.35   2494.50   32027.68   3503.69   22897.12   3552.34   57.505  3.1672 48.546  3.8198 8.959290       4.962062  
1 1 1 10  -8  22 f 85.508  2.9266 70683.85   4825.63   65055.13   6787.46   76437.07   6862.10   81.968  4.3029 88.881  4.0081 -6.913628      5.880416  
1 1 1 10  -8  23 o 112.298 3.4475 121884.60  7467.72   125823.50  10523.16  117888.50  10599.16  114.051 4.7883 110.381 4.9851 3.670120       6.912241  
1 1 1 10  -8  24 o 17.129  2.3538 2886.27    758.036   2788.76    1060.40   2988.18    1084.04   16.691  3.4051 17.295  3.3667 -0.6041393     4.788459  
1 1 1 10  -8  25 o 31.344  1.6973 9514.17    1023.56   9816.13    1893.79   9389.56    1216.56   31.730  3.1313 31.117  2.0356 0.6128483      3.734829  
1 1 1 10  -8  26 o 13.779  2.5032 1890.52    641.582   2180.56    896.615   1586.19    918.447   14.740  3.2384 12.660  3.5913 2.079770       4.835734  
1 1 1 10  -7  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -7  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -7  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -7  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -7  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -7  5  o 38.494  3.2499 14409.93   2393.41   14409.93   2393.41   0.0000     0.0000    38.494  3.2499 ?       ?      0.000000       3.249908  
1 1 1 10  -7  6  o 313.268 11.415 948872.31  68946.41  948872.31  68946.41  0.0000     0.0000    313.268 11.415 ?       ?      0.000000       11.41545  
1 1 1 10  -7  7  o 39.655  2.2982 15235.59   1752.50   18518.82   2493.33   12029.79   2463.75   43.692  2.9726 35.103  3.6894 8.589245       4.737960  
1 1 1 10  -7  8  o 154.102 4.3399 229488.09  12902.91  241394.70  18260.87  217616.41  18234.10  157.998 5.9955 149.990 6.3090 8.008072       8.703483  
1 1 1 10  -7  9  o 42.004  2.3108 17088.19   1867.27   18834.39   2652.65   15373.05   2628.94   44.053  3.1385 39.750  3.4590 4.302650       4.670669  
1 1 1 10  -7  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -7  11 o 94.577  3.0967 86464.05   5648.42   87432.13   7997.74   85500.63   7978.45   95.056  4.3684 93.996  4.4075 1.059875       6.205561  
1 1 1 10  -7  12 o 48.192  2.3566 22479.31   2186.60   22009.45   3097.52   22946.02   3087.15   47.622  3.3902 48.635  3.3065 -1.013481      4.735641  
1 1 1 10  -7  13 o 46.921  3.3290 21365.68   2997.00   0.0000     0.0000    21365.68   2997.00   ?       ?      46.921  3.3290 0.000000       3.329036  
1 1 1 10  -7  14 o 90.275  3.0064 78780.00   5234.01   80433.41   7404.91   77129.16   7399.11   91.171  4.2171 89.270  4.3045 1.900589       6.026023  
1 1 1 10  -7  15 o 199.696 5.3532 385345.19  20626.28  331725.69  29160.05  439037.50  29179.88  185.168 8.1745 213.113 7.0999 -27.94464      10.82734  
1 1 1 10  -7  16 o 122.149 3.6380 144198.91  8572.18   136661.50  12103.10  151785.70  12142.79  118.849 5.2864 125.275 5.0293 -6.426842      7.296567  
1 1 1 10  -7  17 o 164.378 6.4450 261307.50  20419.78  261307.50  20419.78  0.0000     0.0000    164.378 6.4450 ?       ?      0.000000       6.444976  
1 1 1 10  -7  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -7  19 o 135.415 3.9228 177213.41  10247.89  174171.59  14455.06  180287.09  14530.63  134.188 5.5902 136.530 5.5224 -2.342239      7.857936  
1 1 1 10  -7  20 o 55.634  2.4520 29944.97   2627.94   26333.08   3690.80   33659.09   3742.66   52.091  3.6928 58.948  3.3008 -6.857368      4.952959  
1 1 1 10  -7  21 o 123.790 3.6773 148098.80  8781.28   142214.80  12382.44  154052.09  12455.09  121.243 5.3011 126.205 5.1209 -4.961761      7.370577  
1 1 1 10  -7  22 o 71.149  2.6895 48951.07   3688.84   50658.02   5188.58   47206.47   5245.49   72.335  3.7268 69.811  3.9063 2.524300       5.398942  
1 1 1 10  -7  23 o 75.864  2.7719 55647.78   4054.25   61024.68   5708.22   50174.30   5759.26   79.410  3.7326 71.964  4.1618 7.445641       5.590422  
1 1 1 10  -7  24 o 23.314  2.2441 5297.03    997.933   5433.40    1400.43   5156.35    1422.41   23.510  3.1648 22.871  3.3171 0.6387825      4.584659  
1 1 1 10  -7  25 o 58.306  2.5000 32886.55   2808.46   33157.37   3956.39   32611.49   3987.31   58.493  3.5187 58.004  3.5769 0.4888153      5.017479  
1 1 1 10  -6  0  o 257.079 9.5161 639041.31  47163.51  639041.31  47163.51  0.0000     0.0000    257.079 9.5161 ?       ?      0.000000       9.516107  
1 1 1 10  -6  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -6  2  o 245.018 9.1161 580494.38  43060.50  0.0000     0.0000    580494.38  43060.50  ?       ?      245.018 9.1161 0.000000       9.116087  
1 1 1 10  -6  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -6  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -6  5  o 257.736 9.5297 642306.38  47351.47  642306.38  47351.47  0.0000     0.0000    257.736 9.5297 ?       ?      0.000000       9.529665  
1 1 1 10  -6  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -6  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -6  8  o 159.616 4.4630 246201.09  13743.91  251409.50  19448.03  241004.80  19425.63  161.237 6.2576 157.855 6.3854 3.381943       8.940365  
1 1 1 10  -6  9  o 285.130 7.3812 785557.31  40610.24  813937.88  57450.72  757214.62  57412.40  290.151 10.269 279.831 10.643 10.32001       14.78952  
1 1 1 10  -6  10 o 152.004 4.2869 223283.00  12571.75  238606.70  17803.78  208043.91  17754.58  157.086 5.8791 146.649 6.2836 10.43695       8.605102  
1 1 1 10  -6  11 f 181.445 7.0138 318375.41  24530.61  318375.41  24530.61  0.0000     0.0000    181.445 7.0138 ?       ?      0.000000       7.013772  
1 1 1 10  -6  12 o 31.859  2.2233 9848.64    1359.31   9560.89    1934.53   10129.26   1910.41   31.299  3.2477 32.239  3.1069 -0.9404831     4.494446  
1 1 1 10  -6  13 o 153.681 4.3189 228236.30  12805.36  233580.50  18121.45  222906.30  18097.61  155.414 6.0493 151.810 6.1859 3.603592       8.652100  
1 1 1 10  -6  14 o 186.384 7.1603 335937.00  25725.51  335937.00  25725.51  0.0000     0.0000    186.384 7.1603 ?       ?      0.000000       7.160345  
1 1 1 10  -6  15 o 178.741 4.8790 308724.19  16825.86  289854.09  23795.63  327593.41  23795.09  173.110 7.1331 184.069 6.7051 -10.95889      9.789742  
1 1 1 10  -6  16 o 98.142  4.4765 93200.02   8462.05   93200.02   8462.05   0.0000     0.0000    98.142  4.4765 ?       ?      0.000000       4.476453  
1 1 1 10  -6  17 o 153.201 6.1156 226993.59  18057.53  0.0000     0.0000    226993.59  18057.53  ?       ?      153.201 6.1156 0.000000       6.115629  
1 1 1 10  -6  18 o 124.862 3.8121 150684.00  9181.62   139361.41  13432.20  160614.41  12579.28  119.995 5.8137 128.872 5.0643 -8.876869      7.710073  
1 1 1 10  -6  19 o 153.591 4.3278 227969.91  12824.23  246645.50  18105.42  209166.80  18167.13  159.714 5.8800 147.039 6.4131 12.67442       8.700718  
1 1 1 10  -6  20 o 69.415  2.6614 46595.63   3561.17   47898.95   5013.17   45268.04   5059.66   70.333  3.7039 68.361  3.8480 1.972336       5.340971  
1 1 1 10  -6  21 o 25.826  1.6991 6468.06    842.695   9323.91    1647.43   5456.01    980.710   30.949  2.7861 23.671  2.1694 7.277718       3.531116  
1 1 1 10  -6  22 o 12.797  2.4715 1635.38    588.702   2528.50    830.056   731.447    835.068   15.949  2.7969 9.6241  3.4884 6.324705       4.471138  
1 1 1 10  -6  23 o 44.798  2.3352 19431.07   2013.34   19988.65   2836.88   18865.21   2857.84   45.381  3.2586 44.071  3.3837 1.309929       4.697657  
1 1 1 10  -6  24 o 25.852  2.2383 6501.63    1106.50   5935.74    1554.25   7083.19    1575.61   24.565  3.3645 26.908  3.0880 -2.342520      4.566836  
1 1 1 10  -6  25 o 48.575  2.3818 22838.44   2227.50   22857.06   3142.81   22819.64   3157.55   48.536  3.3739 48.495  3.3929 0.4127502E-01  4.784918  
1 1 1 10  -5  0  o 228.936 6.0553 506445.09  26748.24  494494.81  37843.38  518375.59  37812.08  226.132 8.6817 231.543 8.4704 -5.411636      12.12928  
1 1 1 10  -5  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -5  2  o 198.113 7.5641 379541.59  28887.09  379541.59  28887.09  0.0000     0.0000    198.113 7.5641 ?       ?      0.000000       7.564130  
1 1 1 10  -5  3  o 225.617 8.4637 492214.09  36812.21  0.0000     0.0000    492214.09  36812.21  ?       ?      225.617 8.4637 0.000000       8.463717  
1 1 1 10  -5  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -5  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -5  6  o 246.722 9.1605 588589.50  43571.45  588589.50  43571.45  0.0000     0.0000    246.722 9.1605 ?       ?      0.000000       9.160513  
1 1 1 10  -5  7  o 183.582 4.9985 325673.41  17704.84  344403.31  25042.62  306956.00  25034.21  188.732 6.8823 178.145 7.2920 10.58643       10.02694  
1 1 1 10  -5  8  o 55.291  2.2117 29566.99   2356.91   24811.51   2987.38   37407.19   3835.80   50.597  3.0717 62.159  3.2062 -11.56116      4.440213  
1 1 1 10  -5  9  f 233.405 6.1533 526408.12  27712.17  552920.62  39208.26  499942.31  39173.60  239.143 8.5032 227.366 8.9389 11.77713       12.33731  
1 1 1 10  -5  10 o 104.689 3.3015 105933.10  6666.54   111819.50  9453.42   100109.80  9402.63   107.515 4.5633 101.708 4.8006 5.806732       6.623376  
1 1 1 10  -5  11 o 256.815 9.4924 637726.00  46998.00  0.0000     0.0000    637726.00  46998.00  ?       ?      256.815 9.4924 0.000000       9.492419  
1 1 1 10  -5  12 o 34.956  2.2474 11847.41   1509.11   11989.72   2153.86   11710.18   2115.07   35.091  3.2140 34.677  3.1941 0.4131126      4.531224  
1 1 1 10  -5  13 o 37.562  1.8086 13655.43   1308.10   12612.39   1568.05   16042.65   2372.22   36.070  2.2624 40.647  3.0442 -4.576538      3.792824  
1 1 1 10  -5  14 o 30.960  3.2000 9354.20    1885.74   9354.20    1885.74   0.0000     0.0000    30.960  3.2000 ?       ?      0.000000       3.200024  
1 1 1 10  -5  15 o 73.410  3.8711 52181.52   5468.68   52181.52   5468.68   0.0000     0.0000    73.410  3.8711 ?       ?      0.000000       3.871103  
1 1 1 10  -5  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -5  17 o 40.492  2.2924 15883.04   1785.33   14493.28   2515.68   17293.24   2534.12   38.592  3.4105 42.203  3.1315 -3.611549      4.630124  
1 1 1 10  -5  18 o 99.325  3.1944 95360.45   6119.52   93577.41   8637.30   97157.57   8671.40   98.338  4.5605 100.208 4.4922 -1.870529      6.401442  
1 1 1 10  -5  19 o 90.564  3.0322 79286.34   5295.74   87126.14   7475.35   71387.75   7503.33   94.901  4.0884 85.863  4.5411 9.038338       6.110385  
1 1 1 10  -5  20 o 29.871  2.2223 8663.36    1272.78   10379.71   1794.87   6927.30    1805.14   32.660  2.8750 26.540  3.6159 6.119911       4.619529  
1 1 1 10  -5  21 o 35.046  2.2495 11908.63   1514.44   11599.14   2133.81   12222.76   2149.76   34.507  3.2399 35.436  3.1749 -0.9293289     4.536194  
1 1 1 10  -5  22 o 42.508  2.3143 17499.46   1892.72   15723.19   2667.36   19300.86   2686.17   40.203  3.4694 44.598  3.1388 -4.394928      4.678606  
1 1 1 10  -5  23 o 40.872  2.3004 16181.95   1808.42   15538.56   2553.82   16829.06   2561.19   39.976  3.3384 41.624  3.2110 -1.648071      4.632022  
1 1 1 10  -5  24 o 23.494  1.6971 5357.71    764.835   6042.05    1452.51   5095.17    899.660   24.822  3.0972 22.879  2.0582 1.943666       3.718741  
1 1 1 10  -5  25 o 56.546  2.4875 30934.10   2709.70   32195.65   3839.22   29681.88   3825.01   57.639  3.4650 55.326  3.5995 2.312939       4.996267  
1 1 1 10  -4  0  o 67.731  2.6505 44364.32   3460.27   43041.23   4912.96   45666.71   4874.38   66.654  3.8329 68.671  3.6890 -2.017227      5.319757  
1 1 1 10  -4  1  o 286.108 10.496 791486.81  57895.87  0.0000     0.0000    791486.81  57895.87  ?       ?      286.108 10.496 0.000000       10.49602  
1 1 1 10  -4  2  o 297.134 10.878 853661.69  62313.68  0.0000     0.0000    853661.69  62313.68  ?       ?      297.134 10.878 0.000000       10.87765  
1 1 1 10  -4  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -4  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -4  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -4  6  o 265.236 9.7868 680227.81  50044.31  680227.81  50044.31  0.0000     0.0000    265.236 9.7868 ?       ?      0.000000       9.786751  
1 1 1 10  -4  7  o 164.370 4.5661 261082.09  14480.11  246886.20  20481.04  275269.50  20474.91  159.762 6.6528 168.724 6.2947 -8.962509      9.158752  
1 1 1 10  -4  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -4  9  o 186.969 5.0774 337799.81  18316.39  353572.09  25913.88  322053.31  25892.71  191.226 7.0290 182.478 7.3626 8.747421       10.17914  
1 1 1 10  -4  10 o 64.413  2.3995 40119.16   2979.70   34492.32   3887.18   48136.22   4639.91   59.671  3.3871 70.522  3.4170 -10.85144      4.811291  
1 1 1 10  -4  11 o 253.455 6.6283 620722.62  32416.19  621541.31  45884.47  619906.88  45802.47  253.535 9.3875 253.201 9.3831 0.3338318      13.27279  
1 1 1 10  -4  12 o 206.671 5.5252 412731.59  22032.64  425836.31  31203.51  399701.50  31114.40  209.859 7.7123 203.300 7.9402 6.559555       11.06916  
1 1 1 10  -4  13 o 92.765  3.0716 83185.51   5495.17   85569.04   7808.30   80846.58   7734.92   94.038  4.3110 91.396  4.3951 2.641365       6.156471  
1 1 1 10  -4  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -4  15 o 134.153 3.9030 173927.00  10101.14  175574.59  14319.52  172295.09  14251.07  134.731 5.5151 133.464 5.5412 1.267456       7.817952  
1 1 1 10  -4  16 o 110.366 3.4155 117730.30  7271.08   114479.60  10300.46  120959.00  10265.37  108.773 4.9162 111.822 4.7645 -3.048500      6.846119  
1 1 1 10  -4  17 o 37.329  2.2762 13505.20   1633.12   15581.06   2311.83   11437.41   2307.34   40.057  3.0105 34.234  3.5411 5.823112       4.647845  
1 1 1 10  -4  18 o 91.929  3.0632 81693.02   5430.57   75318.21   7680.41   88066.42   7679.57   88.202  4.5241 95.409  4.1780 -7.206749      6.158173  
1 1 1 10  -4  19 o 80.547  2.8584 62725.77   4439.27   70870.53   6282.53   54604.06   6273.63   85.586  3.8106 75.073  4.3457 10.51263       5.779790  
1 1 1 10  -4  20 o 60.608  2.2090 35517.28   2581.26   30362.90   4126.52   38830.60   3308.47   55.943  3.8428 63.356  2.7103 -7.412865      4.702425  
1 1 1 10  -4  21 o 63.302  2.5830 38757.28   3151.01   39019.55   4459.80   38495.84   4452.62   63.463  3.6543 63.033  3.6737 0.4298820      5.181679  
1 1 1 10  -4  22 o 18.992  2.2818 3533.11    820.174   4352.44    1164.54   2726.72    1155.32   21.026  2.9489 16.478  3.7190 4.548012       4.746267  
1 1 1 10  -4  23 o 71.627  2.7133 49610.88   3746.50   52962.05   5312.39   46294.91   5284.42   73.966  3.7311 69.127  3.9751 4.838402       5.451853  
1 1 1 10  -4  24 o 77.371  2.8068 57880.48   4186.97   63167.75   5948.33   52688.36   5894.57   80.791  3.8233 73.751  4.1554 7.039619       5.646675  
1 1 1 10  -3  0  o 107.135 4.7747 111052.10  9853.98   111052.10  9853.98   0.0000     0.0000    107.135 4.7747 ?       ?      0.000000       4.774653  
1 1 1 10  -3  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -3  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -3  3  o 107.866 3.3805 112460.20  7033.32   118400.10  9944.23   106514.60  9948.99   110.634 4.6647 104.912 4.9242 5.722069       6.782885  
1 1 1 10  -3  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -3  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -3  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -3  7  o 22.181  3.2098 4849.42    1335.03   4849.42    1335.03   0.0000     0.0000    22.181  3.2098 ?       ?      0.000000       3.209837  
1 1 1 10  -3  8  o 90.857  3.0418 79799.51   5329.70   73785.80   7541.76   85799.12   7532.91   87.300  4.4884 94.172  4.1522 -6.871750      6.114466  
1 1 1 10  -3  9  o 146.545 4.1748 207535.50  11802.99  220859.59  16699.06  194234.09  16684.84  151.128 5.7320 141.697 6.1116 9.431854       8.378977  
1 1 1 10  -3  10 f 167.035 4.6273 269615.69  14912.17  269844.91  21109.50  269387.19  21068.54  167.041 6.5565 166.899 6.5493 0.1416626      9.267164  
1 1 1 10  -3  11 o 52.220  2.4237 26387.85   2437.58   27529.51   3472.03   25278.20   3423.01   53.287  3.3915 51.046  3.4934 2.241405       4.868877  
1 1 1 10  -3  12 o 153.306 4.3220 227124.20  12783.11  227573.00  18122.79  226679.80  18033.64  153.396 6.1299 153.095 6.1118 0.3010712      8.656205  
1 1 1 10  -3  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -3  14 o 108.800 3.3859 114414.20  7105.73   112258.60  10099.87  116526.80  9998.94   107.713 4.8679 109.752 4.7286 -2.038780      6.786489  
1 1 1 10  -3  15 o 138.949 4.1317 186592.91  11074.74  210662.59  15023.02  157942.91  16390.22  147.610 5.2785 127.720 6.6681 19.89017       8.504489  
1 1 1 10  -3  16 o 155.137 4.3663 232581.70  13068.48  232765.80  18518.37  232399.09  18445.09  155.137 6.1935 155.015 6.1737 0.1216736      8.744928  
1 1 1 10  -3  17 o 108.683 3.3904 114167.20  7107.29   114300.10  10075.55  114035.50  10027.08  108.692 4.8119 108.567 4.7942 0.1253204      6.792596  
1 1 1 10  -3  18 o 62.938  2.5821 38313.89   3131.77   43593.63   4446.69   33117.37   4411.50   67.103  3.4429 58.431  3.9323 8.671345       5.226500  
1 1 1 10  -3  19 o 36.023  2.2754 12580.47   1574.85   11205.02   2239.98   13924.92   2214.59   33.887  3.4718 37.852  3.0555 -3.964298      4.624858  
1 1 1 10  -3  20 f 27.406  2.2342 7300.85    1172.26   9038.84    1670.75   5615.61    1645.20   30.460  2.8742 23.835  3.6935 6.624802       4.680065  
1 1 1 10  -3  21 o 120.144 3.6251 139507.09  8401.37   139074.30  11908.17  139936.00  11854.66  119.901 5.1548 120.274 5.1154 -0.3732681     7.262155  
1 1 1 10  -3  22 f 73.828  2.7531 52704.37   3918.45   59468.73   5570.72   46079.96   5512.79   78.391  3.6901 68.955  4.1591 9.435280       5.560110  
1 1 1 10  -3  23 o 72.536  2.7318 50877.48   3819.96   56687.13   5437.61   45216.59   5367.54   76.531  3.6900 68.308  4.0876 8.222923       5.506718  
1 1 1 10  -3  24 o 84.127  2.9337 68422.69   4759.04   69343.10   6771.20   67524.19   6690.12   84.641  4.1551 83.520  4.1609 1.120461       5.880299  
1 1 1 10  -2  0  o 293.339 10.738 831997.38  60728.54  0.0000     0.0000    831997.38  60728.54  ?       ?      293.339 10.738 0.000000       10.73807  
1 1 1 10  -2  1  o 296.531 7.6651 849630.12  43858.53  833197.12  62067.76  866018.12  61982.97  293.543 10.968 299.284 10.741 -5.741882      15.35179  
1 1 1 10  -2  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -2  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -2  4  o 40.141  3.2589 15661.43   2504.60   0.0000     0.0000    15661.43   2504.60   ?       ?      40.141  3.2589 0.000000       3.258881  
1 1 1 10  -2  5  o 301.702 11.021 880108.00  64105.31  0.0000     0.0000    880108.00  64105.31  ?       ?      301.702 11.021 0.000000       11.02088  
1 1 1 10  -2  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -2  7  o 185.544 7.1630 332921.59  25618.52  332921.59  25618.52  0.0000     0.0000    185.544 7.1630 ?       ?      0.000000       7.162970  
1 1 1 10  -2  8  o 138.095 5.6698 184454.30  15088.81  184454.30  15088.81  0.0000     0.0000    138.095 5.6698 ?       ?      0.000000       5.669845  
1 1 1 10  -2  9  o 26.582  2.2090 6870.06    1123.74   6134.38    1599.09   7587.82    1579.51   24.975  3.4039 27.873  2.9805 -2.898556      4.524396  
1 1 1 10  -2  10 o 107.662 3.3915 112034.90  7042.68   125020.20  9865.12   98538.52   10057.37  113.697 4.5018 100.886 5.1794 12.81112       6.862358  
1 1 1 10  -2  11 o 102.047 4.6244 100760.40  9089.88   100760.40  9089.88   0.0000     0.0000    102.047 4.6244 ?       ?      0.000000       4.624435  
1 1 1 10  -2  12 o 75.589  3.9084 55319.68   5686.10   0.0000     0.0000    55319.68   5686.10   ?       ?      75.589  3.9084 0.000000       3.908426  
1 1 1 10  -2  13 o 188.559 5.1082 343567.81  18584.08  356156.41  26335.31  331081.00  26228.72  191.921 7.1177 185.022 7.3551 6.898376       10.23520  
1 1 1 10  -2  14 o 49.597  2.3893 23807.99   2281.84   27418.56   3264.35   20358.03   3190.93   53.191  3.1925 45.772  3.6398 7.419498       4.841495  
1 1 1 10  -2  15 o 142.869 4.0926 197258.00  11280.20  205633.59  16007.54  188996.30  15898.26  145.820 5.6953 139.778 5.9028 6.041321       8.202394  
1 1 1 10  -2  16 o 122.728 3.6715 145571.20  8692.12   154002.80  12335.92  137257.20  12249.58  126.187 5.0724 119.105 5.3391 7.081276       7.364433  
1 1 1 10  -2  17 o 10.877  2.5515 1188.64    526.661   1018.08    744.475   1359.52    745.147   10.380  3.3016 11.685  3.2058 -1.305692      4.601948  
1 1 1 10  -2  18 o 100.838 3.2387 98286.34   6298.77   105185.20  8944.71   91500.13   8871.35   104.275 4.4520 97.229  4.7389 7.046463       6.502085  
1 1 1 10  -2  19 o 33.578  2.2618 10936.14   1458.12   11476.18   2082.93   10417.16   2041.89   34.328  3.1780 32.681  3.2795 1.646492       4.566703  
1 1 1 10  -2  20 o 99.008  3.2090 94754.23   6127.70   95152.12   8705.91   94363.57   8626.40   99.163  4.5582 98.752  4.5354 0.4115753      6.430194  
1 1 1 10  -2  21 o 108.889 3.3979 114600.70  7136.60   120762.80  10138.60  108549.00  10047.37  111.733 4.7091 105.912 4.9257 5.821327       6.814596  
1 1 1 10  -2  22 o 17.763  2.3206 3098.51    777.042   3271.54    1112.52   2933.71    1085.77   18.125  3.2998 17.129  3.4022 0.9960022      4.739595  
1 1 1 10  -2  23 o 85.952  2.9667 71422.12   4917.05   76444.34   7013.40   66567.20   6895.61   88.882  4.0969 82.917  4.3212 5.965050       5.954606  
1 1 1 10  -1  0  o 190.091 5.1558 349173.91  18909.84  353946.50  26768.58  344419.91  26716.60  191.318 7.2582 188.719 7.3446 2.599350       10.32587  
1 1 1 10  -1  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -1  2  f 161.459 4.5129 251919.70  14057.86  253445.59  19911.46  250403.20  19850.30  161.885 6.3815 160.908 6.4007 0.9768524      9.038366  
1 1 1 10  -1  3  o 128.255 3.8006 158975.50  9403.20   158059.70  13302.01  159890.20  13294.27  127.827 5.4006 128.568 5.3661 -0.7408295     7.613248  
1 1 1 10  -1  4  f 208.212 5.5709 418912.50  22380.65  447757.69  31670.13  390137.00  31631.95  215.203 7.6324 200.840 8.1725 14.36354       11.18226  
1 1 1 10  -1  5  o 330.388 12.002 1055408.00 76450.42  0.0000     0.0000    1055408.00 76450.42  ?       ?      330.388 12.002 0.000000       12.00186  
1 1 1 10  -1  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -1  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -1  8  o 155.748 6.2269 234604.30  18691.67  234604.30  18691.67  0.0000     0.0000    155.748 6.2269 ?       ?      0.000000       6.226921  
1 1 1 10  -1  9  f 103.227 3.2871 102996.70  6544.52   102807.00  9282.59   103184.10  9228.35   103.078 4.6753 103.269 4.6391 -0.1909103     6.586318  
1 1 1 10  -1  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  -1  11 o 81.525  4.0572 64336.75   6367.63   0.0000     0.0000    64336.75   6367.63   ?       ?      81.525  4.0572 0.000000       4.057163  
1 1 1 10  -1  12 o 165.469 4.5879 264587.59  14646.91  274670.81  20760.90  254595.41  20667.14  168.537 6.3901 162.243 6.6099 6.293945       9.193727  
1 1 1 10  -1  13 o 86.304  2.9578 72006.04   4922.43   72426.16   7005.88   71596.43   6917.70   86.504  4.2063 86.007  4.1773 0.4966965      5.928165  
1 1 1 10  -1  14 o 66.620  2.6234 42922.46   3368.63   48238.76   4808.32   37797.91   4720.81   70.592  3.5383 62.442  3.9348 8.150135       5.291762  
1 1 1 10  -1  15 o 118.586 3.5806 135914.41  8190.83   145428.50  11634.33  126564.40  11533.51  122.624 4.9229 114.367 5.2358 8.256805       7.186693  
1 1 1 10  -1  16 o 27.290  2.2350 7239.70    1167.62   7644.78    1665.01   6847.72    1637.85   27.962  3.1374 26.428  3.2794 1.534248       4.538494  
1 1 1 10  -1  17 o 63.400  2.5973 38877.95   3173.33   38058.04   4515.58   39677.98   4460.46   62.668  3.7482 64.000  3.6237 -1.331684      5.213452  
1 1 1 10  -1  18 o 17.658  2.3472 3064.00    780.623   4501.44    1136.87   1781.69    1073.77   21.407  2.8184 13.455  3.9042 7.951670       4.815209  
1 1 1 10  -1  19 o 62.296  2.5794 37537.15   3096.49   39970.18   4414.69   35181.03   4344.36   64.239  3.5726 60.244  3.7527 3.994884       5.181355  
1 1 1 10  -1  20 o 50.036  2.4169 24231.53   2328.57   27327.03   3325.54   21253.97   3261.57   53.098  3.2587 46.775  3.6393 6.323673       4.885056  
1 1 1 10  -1  21 o 103.190 3.2842 102923.50  6536.47   111658.50  9296.74   94384.02   9192.07   107.440 4.4905 98.748  4.8348 8.691994       6.598443  
1 1 1 10  -1  22 o 102.530 3.2746 101611.70  6475.56   107500.40  9219.91   95878.99   9096.97   105.415 4.5396 99.533  4.7463 5.881752       6.567689  
1 1 1 10  -1  23 o 30.296  2.2938 8913.70    1332.07   9498.30    1922.07   8373.41    1847.79   31.196  3.2374 29.259  3.3293 1.936932       4.643786  
1 1 1 10  0   0  o 193.676 5.2386 362466.09  19575.73  368728.00  27711.90  356229.09  27656.70  195.274 7.3616 191.927 7.4760 3.347412       10.49202  
1 1 1 10  0   1  o 191.428 5.1806 354100.91  19134.55  370659.59  27102.93  337645.81  27017.94  195.792 7.1800 186.845 7.5028 8.947678       10.38487  
1 1 1 10  0   2  o 72.151  2.7336 50339.58   3802.05   45296.98   5407.03   55271.39   5347.30   68.368  4.1143 75.568  3.6751 -7.200394      5.516683  
1 1 1 10  0   3  o 219.442 5.8409 465313.50  24731.18  470115.69  34992.67  460520.91  34957.69  220.496 8.2321 218.228 8.3099 2.267822       11.69711  
1 1 1 10  0   4  o 111.287 4.9028 119819.70  10511.16  119819.70  10511.16  0.0000     0.0000    111.287 4.9028 ?       ?      0.000000       4.902808  
1 1 1 10  0   5  o 148.509 4.2211 213136.50  12093.97  229031.59  17141.08  197380.20  17066.08  153.901 5.7775 142.838 6.2015 11.06346       8.475726  
1 1 1 10  0   6  o 176.669 6.8625 301838.50  23369.20  0.0000     0.0000    301838.50  23369.20  ?       ?      176.669 6.8625 0.000000       6.862476  
1 1 1 10  0   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  0   8  o 209.178 7.9460 423112.69  32040.58  423112.69  32040.58  0.0000     0.0000    209.178 7.9460 ?       ?      0.000000       7.945954  
1 1 1 10  0   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  0   10 f 60.600  2.5603 35523.49   2989.64   33942.18   4268.10   37046.73   4188.99   59.169  3.7545 61.840  3.5221 -2.670891      5.147994  
1 1 1 10  0   11 o 69.885  2.6897 47229.85   3623.38   48755.93   5173.90   45760.99   5075.98   70.957  3.7894 68.734  3.8393 2.223068       5.394399  
1 1 1 10  0   12 o 150.475 4.2611 218813.70  12370.17  225534.30  17560.73  212194.20  17428.14  152.713 5.9659 148.115 6.1060 4.598053       8.536662  
1 1 1 10  0   13 o 96.316  3.1478 89673.18   5847.35   89037.15   8330.73   90290.82   8209.41   95.919  4.5099 96.598  4.4123 -0.6789246     6.309284  
1 1 1 10  0   14 o 79.286  2.8298 60778.25   4325.95   69084.70   6174.21   52768.50   6062.94   84.499  3.7932 73.801  4.2722 10.69867       5.713165  
1 1 1 10  0   15 o 154.943 4.3548 231999.80  13017.89  248574.50  18467.82  215630.70  18352.86  160.335 5.9747 149.300 6.3799 11.03473       8.740783  
1 1 1 10  0   16 o 39.106  2.3034 14818.35   1731.89   17766.11   2464.11   11940.56   2434.69   42.789  3.0010 34.974  3.6587 7.814560       4.732033  
1 1 1 10  0   17 o 93.926  3.1160 85280.71   5644.36   82049.41   8023.68   88446.27   7941.62   92.069  4.5265 95.609  4.3122 -3.539925      6.251758  
1 1 1 10  0   18 o 162.218 4.5266 254292.59  14166.75  261967.80  20086.89  246696.50  19983.15  164.590 6.3313 159.707 6.4926 4.883179       9.068547  
1 1 1 10  0   19 o 68.462  2.6685 45326.55   3521.32   52783.73   5022.35   38116.29   4938.50   73.851  3.5317 62.694  4.1014 11.15631       5.412402  
1 1 1 10  0   20 o 78.536  2.8328 59635.21   4289.47   67788.19   6115.67   51740.69   6017.96   83.701  3.7933 73.075  4.2831 10.62573       5.721332  
1 1 1 10  0   21 o 117.966 3.5708 134496.09  8125.52   153667.70  11557.96  115761.10  11425.62  126.062 4.7561 109.357 5.4270 16.70436       7.216151  
1 1 1 10  0   22 o 72.235  2.7323 50456.88   3804.76   57425.55   5445.65   43810.79   5318.11   77.030  3.6712 67.232  4.1156 9.797638       5.515092  
1 1 1 10  1   0  f 38.412  2.2870 14297.97   1688.85   15183.23   2403.78   13435.02   2373.31   39.526  3.1758 37.151  3.3437 2.375454       4.611468  
1 1 1 10  1   1  o 105.511 3.3299 107603.70  6776.65   111704.00  9619.69   103564.30  9547.98   107.456 4.6465 103.452 4.7921 4.003372       6.674903  
1 1 1 10  1   2  o 317.111 8.1471 971650.12  49852.54  1013777.00 70552.16  929642.69  70452.22  323.823 11.299 310.059 11.787 13.76337       16.32807  
1 1 1 10  1   3  o 123.170 3.6966 146622.09  8783.09   152589.30  12442.01  140694.70  12400.42  125.603 5.1402 120.591 5.3379 5.011940       7.410456  
1 1 1 10  1   4  o 267.702 6.9802 692464.62  36056.10  687606.31  51023.34  697310.81  50958.78  266.667 9.9249 268.548 9.8424 -1.880829      13.97777  
1 1 1 10  1   5  o 56.351  2.5001 30723.00   2714.02   27047.98   3869.24   34282.40   3807.89   52.788  3.8213 59.492  3.3276 -6.704159      5.067094  
1 1 1 10  1   6  o 218.073 8.2116 459853.91  34521.11  0.0000     0.0000    459853.91  34521.11  ?       ?      218.073 8.2116 0.000000       8.211626  
1 1 1 10  1   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  1   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  1   9  o 281.305 10.355 765140.62  56160.01  765140.62  56160.01  0.0000     0.0000    281.305 10.355 ?       ?      0.000000       10.35530  
1 1 1 10  1   10 o 169.565 4.7059 277847.09  15395.30  266941.19  21851.88  288595.41  21693.48  166.128 6.8256 172.757 6.5139 -6.629700      9.435061  
1 1 1 10  1   11 o 145.392 4.1539 204285.30  11651.62  213575.00  16568.42  195195.91  16388.80  148.609 5.7841 142.053 5.9875 6.556625       8.324981  
1 1 1 10  1   12 o 98.122  3.1804 93064.70   6018.73   102800.70  8594.29   83693.84   8431.58   103.090 4.3264 92.980  4.7109 10.10976       6.396165  
1 1 1 10  1   13 o 234.715 6.1717 532329.62  27951.16  561267.69  39635.32  503700.09  39423.37  240.942 8.5315 228.219 8.9623 12.72346       12.37371  
1 1 1 10  1   14 o 76.969  2.8083 57280.13   4167.26   58448.74   5967.17   56167.59   5822.29   77.699  3.9901 76.165  3.9720 1.534462       5.630077  
1 1 1 10  1   15 o 183.531 4.9945 325493.41  17686.06  348834.81  25092.75  302450.50  24931.76  189.945 6.8518 176.830 7.3166 13.11496       10.02391  
1 1 1 10  1   16 o 32.415  2.2691 10195.52   1411.47   7975.18    2021.78   12306.61   1971.41   28.492  3.7666 35.583  2.8938 -7.090986      4.749878  
1 1 1 10  1   17 o 109.361 3.4042 115596.80  7180.95   128103.70  10220.96  103405.70  10091.07  115.089 4.6080 103.359 5.0709 11.72933       6.851803  
1 1 1 10  1   18 o 45.602  2.3643 20133.85   2075.07   25236.30   2978.81   15323.50   2892.29   51.032  3.0362 39.652  3.8244 11.38005       4.883081  
1 1 1 10  1   19 o 66.201  2.6392 42385.59   3367.39   49488.66   4815.04   35585.96   4711.07   71.505  3.4975 60.572  4.0506 10.93282       5.351636  
1 1 1 10  1   20 o 115.204 3.5171 128274.10  7815.81   145882.00  11131.62  111153.50  10976.48  122.824 4.7016 107.159 5.3207 15.66535       7.100344  
1 1 1 10  1   21 o 78.287  2.8357 59258.68   4280.23   64810.17   6132.22   53984.53   5977.08   81.834  3.8914 74.655  4.1622 7.178177       5.697944  
1 1 1 10  1   22 o 107.873 3.3730 112473.60  7018.23   124464.20  10019.24  100922.50  9833.91   113.440 4.5828 102.111 5.0020 11.32923       6.783983  
1 1 1 10  2   0  o 154.282 4.3520 230025.59  12953.75  233612.00  18345.02  226459.20  18293.82  155.421 6.1239 153.017 6.2035 2.404816       8.716981  
1 1 1 10  2   1  o 41.228  2.3118 16464.70   1833.31   16154.30   2612.99   16765.63   2572.85   40.765  3.3486 41.543  3.2323 -0.7784843     4.654154  
1 1 1 10  2   2  o 276.604 7.1834 739280.50  38339.65  747820.31  54275.19  730774.88  54165.88  278.107 10.122 274.911 10.220 3.195648       14.38461  
1 1 1 10  2   3  o 72.869  2.7550 51345.49   3869.98   44712.33   5491.34   57890.66   5454.79   67.918  4.2073 77.342  3.6624 -9.424904      5.578047  
1 1 1 10  2   4  o 216.725 5.7744 453864.59  24146.83  478032.31  34178.80  429781.59  34118.84  222.357 7.9722 210.804 8.3976 11.55205       11.57913  
1 1 1 10  2   5  o 127.192 3.7921 156352.20  9304.25   138595.80  13208.68  173839.80  13108.30  119.668 5.7321 134.080 5.0715 -14.41224      7.653592  
1 1 1 10  2   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  2   7  o 54.632  3.4862 28937.76   3659.03   0.0000     0.0000    28937.76   3659.03   ?       ?      54.632  3.4862 0.000000       3.486249  
1 1 1 10  2   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  2   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  2   10 o 155.403 6.2382 233571.20  18683.73  233571.20  18683.73  0.0000     0.0000    155.403 6.2382 ?       ?      0.000000       6.238171  
1 1 1 10  2   11 o 92.947  4.3492 83601.92   7785.14   0.0000     0.0000    83601.92   7785.14   ?       ?      92.947  4.3492 0.000000       4.349199  
1 1 1 10  2   12 o 120.272 3.6236 139804.30  8406.89   147904.41  11994.50  131982.59  11786.52  123.661 5.0330 116.794 5.2389 6.866196       7.264815  
1 1 1 10  2   13 o 142.997 4.0938 197611.00  11293.66  211882.00  16092.73  183761.59  15853.26  148.024 5.6398 137.823 5.9704 10.20145       8.212936  
1 1 1 10  2   14 o 243.022 6.3821 570676.88  29926.87  584748.00  42447.38  556769.38  42199.67  245.922 8.9526 239.952 9.1232 5.969849       12.78209  
1 1 1 10  2   15 o 112.025 3.4608 121295.90  7478.25   132558.50  10672.64  110432.90  10481.64  117.071 4.7303 106.821 5.0956 10.25028       6.952773  
1 1 1 10  2   16 o 59.343  2.5542 34067.11   2920.31   35540.49   4197.71   32685.17   4065.36   60.561  3.6054 58.066  3.6437 2.495041       5.125986  
1 1 1 10  2   17 o 58.504  2.5472 33113.09   2871.01   33234.04   4134.79   33000.48   3989.56   58.551  3.6752 58.352  3.5572 0.1996078      5.114768  
1 1 1 10  2   18 o 37.799  2.3123 13848.18   1679.85   13102.08   2428.72   14532.47   2325.93   36.672  3.4707 38.667  3.1418 -1.995094      4.681515  
1 1 1 10  2   19 o 67.933  2.6793 44631.57   3508.24   50489.97   5044.96   39145.84   4881.86   72.220  3.6288 63.546  3.9983 8.674088       5.399540  
1 1 1 10  2   20 o 29.829  2.2825 8641.75    1304.88   11867.39   1902.81   5778.13    1792.85   34.942  2.8444 24.144  3.9839 10.79763       4.895108  
1 1 1 10  2   21 o 95.298  3.1273 87787.09   5747.64   102721.50  8249.47   73698.45   8012.48   103.057 4.1534 87.233  4.7744 15.82442       6.328173  
1 1 1 10  3   0  o 193.498 5.2373 361801.31  19553.17  348994.41  27677.09  374562.59  27627.71  189.962 7.5595 196.818 7.2811 -6.856689      10.49576  
1 1 1 10  3   1  o 72.146  2.7259 50332.04   3791.21   56038.93   5382.69   44713.80   5340.72   76.092  3.6738 67.926  4.0903 8.166245       5.497919  
1 1 1 10  3   2  o 206.719 5.5528 412927.81  22147.51  380245.31  31369.71  445409.41  31273.14  198.271 8.2103 214.640 7.5563 -16.36874      11.15829  
1 1 1 10  3   3  o 134.534 3.9383 174918.80  10221.28  164391.80  14481.71  185368.70  14428.58  130.351 5.7670 138.448 5.4068 -8.096863      7.905200  
1 1 1 10  3   4  o 179.906 6.9990 313001.19  24270.48  313001.19  24270.48  0.0000     0.0000    179.906 6.9990 ?       ?      0.000000       6.998956  
1 1 1 10  3   5  o 109.184 4.8155 115334.60  10128.73  0.0000     0.0000    115334.60  10128.73  ?       ?      109.184 4.8155 0.000000       4.815453  
1 1 1 10  3   6  o 90.051  3.0612 78393.80   5315.96   69129.64   7566.71   87422.79   7470.05   84.484  4.6557 95.063  4.0784 -10.57949      6.189435  
1 1 1 10  3   7  o 152.106 4.3402 223585.80  12736.36  191841.50  18084.95  254822.59  17939.79  140.794 6.6702 162.349 5.7309 -21.55452      8.794009  
1 1 1 10  3   8  o 111.687 4.8817 120679.00  10503.88  0.0000     0.0000    120679.00  10503.88  ?       ?      111.687 4.8817 0.000000       4.881674  
1 1 1 10  3   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  3   10 o 137.697 5.7039 183398.20  15135.05  183398.20  15135.05  0.0000     0.0000    137.697 5.7039 ?       ?      0.000000       5.703876  
1 1 1 10  3   11 o 58.933  2.5377 33598.52   2881.49   34248.02   4140.12   32988.31   4012.93   59.445  3.6236 58.340  3.5790 1.104870       5.093106  
1 1 1 10  3   12 f 27.955  2.2303 7594.04    1194.09   8701.27    1723.91   6572.85    1655.57   29.865  3.0309 25.869  3.3958 3.996534       4.551702  
1 1 1 10  3   13 o 116.587 3.5498 131372.70  7983.16   137642.91  11406.59  125352.60  11176.71  119.289 4.9622 113.824 5.0975 5.465843       7.113911  
1 1 1 10  3   14 o 152.205 4.2914 223874.09  12601.71  246026.09  17939.91  202297.30  17705.42  159.515 5.8334 144.603 6.3557 14.91202       8.626898  
1 1 1 10  3   15 o 81.508  2.8920 64230.51   4545.06   73651.05   6520.20   55326.30   6339.00   87.249  3.8793 75.569  4.3621 11.68008       5.837577  
1 1 1 10  3   16 o 151.167 4.2684 220832.20  12448.64  248131.80  17726.79  194270.00  17485.77  160.200 5.7390 141.697 6.4065 18.50346       8.601151  
1 1 1 10  3   17 o 97.863  3.1875 92576.38   6016.21   103688.70  8619.09   82018.05   8401.48   103.535 4.3202 92.041  4.7426 11.49471       6.415271  
1 1 1 10  3   18 o 65.754  2.6540 41816.34   3363.19   45557.99   4847.23   38342.91   4670.25   68.590  3.6727 62.896  3.8636 5.693718       5.330668  
1 1 1 10  3   19 o 5.8247  2.3163 165.273    389.977   -55.8051   613.739   314.975    505.038   6.4097  2.7543 6.9908  2.6767 -0.5811529     3.840645  
1 1 1 10  3   20 o 44.918  2.3915 19537.57   2067.09   21967.22   3021.29   17399.37   2834.29   47.582  3.3085 42.304  3.5005 5.277382       4.816634  
1 1 1 10  4   0  o 96.893  3.1658 90749.77   5915.83   88103.29   8389.52   93367.08   8343.17   95.411  4.5664 98.234  4.4091 -2.822395      6.347587  
1 1 1 10  4   1  o 57.375  2.5077 31847.53   2771.96   27396.15   3934.42   36234.89   3906.02   53.125  3.8612 61.168  3.3190 -8.042900      5.091651  
1 1 1 10  4   2  o 133.929 3.9275 173348.30  10147.36  139985.00  14381.24  206428.00  14320.01  120.243 6.2141 146.124 5.0822 -25.88062      8.027729  
1 1 1 10  4   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  4   4  o 63.606  2.6257 39131.78   3218.38   28756.21   4558.18   49446.52   4544.79   54.396  4.3760 71.483  3.3011 -17.08766      5.481424  
1 1 1 10  4   5  o 225.158 5.9863 489871.69  26006.96  459551.69  36834.34  520011.41  36724.68  217.980 8.7679 231.918 8.2126 -13.93817      12.01341  
1 1 1 10  4   6  o 178.356 4.9247 307401.09  16946.70  258562.80  24024.95  355765.09  23907.98  163.460 7.6317 191.838 6.4625 -28.37881      10.00034  
1 1 1 10  4   7  o 80.547  2.8988 62727.89   4501.76   51089.27   6417.54   74003.06   6316.55   72.593  4.6014 87.463  3.7483 -14.87051      5.934817  
1 1 1 10  4   8  o 204.936 7.7805 406127.31  30737.34  0.0000     0.0000    406127.31  30737.34  ?       ?      204.936 7.7805 0.000000       7.780501  
1 1 1 10  4   9  o 133.564 5.5180 172550.41  14202.36  0.0000     0.0000    172550.41  14202.36  ?       ?      133.564 5.5180 0.000000       5.517972  
1 1 1 10  4   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  4   11 o 72.943  3.9696 51528.75   5570.88   51528.75   5570.88   0.0000     0.0000    72.943  3.9696 ?       ?      0.000000       3.969638  
1 1 1 10  4   12 o 56.896  2.5059 31318.54   2746.65   32211.63   3970.13   30498.67   3803.90   57.646  3.5839 56.090  3.5296 1.556347       5.030164  
1 1 1 10  4   13 o 122.696 3.6967 145496.00  8749.49   139474.09  12492.86  151293.50  12257.79  120.063 5.4018 125.070 5.0855 -5.006943      7.419038  
1 1 1 10  4   14 o 50.765  2.4406 24941.96   2385.74   25850.59   3437.81   24097.86   3313.50   51.625  3.4683 49.836  3.4644 1.788765       4.902192  
1 1 1 10  4   15 o 104.817 3.3378 106194.20  6747.95   105760.70  9645.34   106609.70  9443.94   104.546 4.7900 104.971 4.6703 -0.4250412     6.689972  
1 1 1 10  4   16 f 41.194  2.3585 16439.64   1868.48   17763.80   2683.89   15194.27   2602.83   42.766  3.2746 39.518  3.4449 3.247906       4.752910  
1 1 1 10  4   17 o 70.756  2.7268 48414.19   3719.07   53440.84   5358.15   43741.18   5166.22   74.299  3.7463 67.186  3.9998 7.113678       5.480240  
1 1 1 10  4   18 o 31.546  2.2821 9659.76    1380.91   11902.53   2007.43   7645.15    1902.58   34.981  3.0005 27.905  3.6153 7.075445       4.698260  
1 1 1 10  4   19 o 30.145  2.3128 8826.54    1336.16   8373.89    1953.91   9224.15    1831.28   29.236  3.5322 30.749  3.1273 -1.512745      4.717667  
1 1 1 10  4   20 o 22.389  2.3530 4893.62    1002.20   5088.79    1470.60   4724.37    1369.45   22.697  3.4646 21.868  3.3492 0.8293247      4.818837  
1 1 1 10  5   0  o 77.056  2.8040 57410.68   4165.70   60922.50   5905.50   53932.70   5876.98   79.337  3.8660 74.623  4.0937 4.713501       5.630676  
1 1 1 10  5   1  o 190.810 7.3343 352080.69  26976.16  352080.69  26976.16  0.0000     0.0000    190.810 7.3343 ?       ?      0.000000       7.334310  
1 1 1 10  5   2  o 58.332  3.5685 32978.59   4000.75   0.0000     0.0000    32978.59   4000.75   ?       ?      58.332  3.5685 0.000000       3.568537  
1 1 1 10  5   3  o 146.794 4.2004 208244.50  11895.58  170594.91  16831.21  245819.70  16814.58  132.755 6.5856 159.461 5.4682 -26.70598      8.559869  
1 1 1 10  5   4  o 234.112 6.1853 529602.88  27940.40  522701.00  39521.86  536499.12  39505.53  232.496 8.8182 235.553 8.6993 -3.057449      12.38707  
1 1 1 10  5   5  o 121.791 3.6703 143358.30  8622.80   134978.59  12232.20  151635.50  12157.10  118.109 5.3769 125.213 5.0378 -7.104004      7.368191  
1 1 1 10  5   6  o 72.544  2.7562 50889.57   3854.28   45994.77   5481.96   55674.56   5420.12   68.892  4.1394 75.842  3.7119 -6.949394      5.559934  
1 1 1 10  5   7  f 52.862  2.4853 27042.08   2530.04   21028.77   3600.55   32907.17   3555.90   46.491  4.0507 58.291  3.1707 -11.80075      5.144059  
1 1 1 10  5   8  o 95.977  3.1677 89044.20   5863.40   85487.64   8345.75   92510.76   8239.46   93.979  4.6125 97.783  4.3743 -3.804047      6.356845  
1 1 1 10  5   9  o 201.526 5.4166 392442.50  21061.62  406054.59  29876.23  378994.19  29695.83  204.926 7.5621 197.962 7.7827 6.964233       10.85158  
1 1 1 10  5   10 o 140.959 5.7288 192178.41  15562.70  0.0000     0.0000    192178.41  15562.70  ?       ?      140.959 5.7288 0.000000       5.728845  
1 1 1 10  5   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  5   12 o 90.716  4.4055 79650.90   7695.00   79650.90   7695.00   0.0000     0.0000    90.716  4.4055 ?       ?      0.000000       4.405503  
1 1 1 10  5   13 o 36.625  2.2909 13003.42   1612.23   15402.25   2341.76   10841.80   2222.96   39.820  3.0688 33.324  3.5067 6.496269       4.659838  
1 1 1 10  5   14 o 45.605  2.3875 20137.80   2095.43   21373.49   3030.54   19005.88   2900.51   46.927  3.3664 44.233  3.4220 2.693855       4.800289  
1 1 1 10  5   15 o 55.321  2.5113 29612.25   2675.96   33664.34   3863.26   25875.00   3710.15   58.947  3.4082 51.630  3.7465 7.317097       5.064765  
1 1 1 10  5   16 o 32.384  2.2861 10177.22   1420.58   12373.74   2063.97   8200.03    1958.21   35.669  3.0248 28.920  3.5827 6.748941       4.688776  
1 1 1 10  5   17 o 20.779  2.3601 4223.01    930.313   6117.07    1356.12   2539.27    1278.62   25.006  2.8595 15.921  4.1254 9.085273       5.019489  
1 1 1 10  5   18 o 24.273  2.2953 5740.05    1063.19   6166.18    1578.15   5385.91    1438.66   25.048  3.3460 23.390  3.2745 1.657972       4.681667  
1 1 1 10  5   19 o 36.337  2.3119 12801.34   1613.96   14791.62   2375.85   11095.84   2199.32   39.009  3.1813 33.725  3.4242 5.284248       4.673971  
1 1 1 10  6   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  6   1  o 16.284  2.3984 2615.69    731.693   2089.07    990.930   3247.03    1085.00   14.425  3.5753 18.065  3.2285 -3.640264      4.817191  
1 1 1 10  6   2  o 51.599  2.4381 25766.73   2422.72   20353.69   3429.41   31159.78   3423.07   45.744  3.9198 56.720  3.1372 -10.97581      5.020636  
1 1 1 10  6   3  o 24.330  2.2577 5765.16    1048.72   7271.93    1470.61   4206.08    1495.93   27.296  2.8308 20.529  3.9161 6.767099       4.832091  
1 1 1 10  6   4  o 184.891 5.0455 330336.09  17998.95  264815.50  25450.39  395897.69  25458.34  165.411 7.9907 202.379 6.5223 -36.96785      10.31466  
1 1 1 10  6   5  o 65.771  2.6345 41837.72   3339.53   41661.55   4740.77   42011.23   4705.04   65.578  3.7591 65.856  3.7145 -0.2780685     5.284772  
1 1 1 10  6   6  o 87.969  3.0060 74810.46   5099.30   73609.06   7241.69   75992.04   7181.68   87.204  4.3134 88.612  4.2087 -1.408737      6.026500  
1 1 1 10  6   7  f 230.819 6.1236 514812.41  27272.40  464155.91  38621.38  565195.12  38516.84  219.055 9.1496 241.794 8.2606 -22.73907      12.32692  
1 1 1 10  6   8  o 107.635 3.3969 111980.60  7052.08   94869.61   10018.58  128784.70  9928.34   98.981  5.2600 115.400 4.4633 -16.41962      6.898485  
1 1 1 10  6   9  f 124.674 3.7347 150224.59  8982.07   140615.50  12775.04  159618.70  12631.32  120.549 5.5019 128.469 5.1013 -7.920113      7.502975  
1 1 1 10  6   10 o 45.770  2.3809 20282.87   2097.26   19199.03   3009.45   21306.28   2924.33   44.450  3.5349 46.861  3.2515 -2.411034      4.802907  
1 1 1 10  6   11 o 69.021  3.7392 46135.14   4965.53   0.0000     0.0000    46135.14   4965.53   ?       ?      69.021  3.7392 0.000000       3.739218  
1 1 1 10  6   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  6   13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  6   14 o 100.134 4.6519 97027.70   8971.18   97027.70   8971.18   0.0000     0.0000    100.134 4.6519 ?       ?      0.000000       4.651877  
1 1 1 10  6   15 o 52.432  2.4619 26604.09   2485.86   32454.20   3599.74   21271.06   3436.97   57.884  3.2330 46.778  3.8383 11.10653       5.018497  
1 1 1 10  6   16 o 24.660  2.2986 5922.94    1082.08   8034.60    1601.14   4147.66    1468.08   28.697  2.9302 20.388  3.8700 8.308170       4.854225  
1 1 1 10  6   17 o 62.503  2.5822 37787.48   3110.23   47498.86   4506.90   28957.03   4297.62   70.057  3.3408 54.608  4.1052 15.44887       5.292816  
1 1 1 10  6   18 o 40.589  2.3273 15960.04   1816.64   21287.68   2668.57   11358.68   2480.01   46.859  2.9640 34.083  3.8343 12.77679       4.846347  
1 1 1 10  7   0  o 82.718  2.9457 66153.29   4698.17   0.0000     0.0000    66153.29   4698.17   ?       ?      82.718  2.9457 0.000000       2.945722  
1 1 1 10  7   1  o 175.048 4.8101 296100.69  16245.20  266303.69  22958.69  325978.19  22989.71  165.914 7.1823 183.621 6.4933 -17.70761      9.682389  
1 1 1 10  7   2  o 231.002 6.1014 515626.31  27195.24  467415.91  38458.96  563841.31  38460.79  219.827 9.0787 241.504 8.2585 -21.67683      12.27295  
1 1 1 10  7   3  o 228.468 6.0375 504377.09  26615.44  449993.81  37614.46  558907.69  37665.42  215.686 9.0504 240.449 8.1230 -24.76303      12.16113  
1 1 1 10  7   4  o 142.906 4.1080 197360.50  11325.56  195068.50  16001.29  199661.41  16032.28  142.012 5.8469 143.680 5.7898 -1.667267      8.228498  
1 1 1 10  7   5  o 201.839 5.4271 393662.81  21135.50  383095.59  29909.19  404203.09  29871.06  199.031 7.7964 204.457 7.5783 -5.425903      10.87265  
1 1 1 10  7   6  o 223.416 5.9304 482318.69  25564.80  466409.31  36181.65  498179.69  36126.59  219.611 8.5474 226.990 8.2550 -7.378220      11.88286  
1 1 1 10  7   7  o 161.635 4.5265 252471.50  14115.52  217883.80  19991.45  286858.59  19933.40  150.055 6.9172 172.255 6.0013 -22.19913      9.157715  
1 1 1 10  7   8  o 135.189 3.9419 176624.00  10280.56  170724.20  14573.33  182468.50  14504.72  132.846 5.6936 137.356 5.4790 -4.510178      7.901707  
1 1 1 10  7   9  o 33.861  2.2594 11120.89   1469.04   9071.62    2097.17   13095.18   2058.44   30.434  3.6403 36.710  2.9278 -6.275501      4.671577  
1 1 1 10  7   10 o 57.654  2.5123 32157.65   2790.53   29042.13   3989.89   35140.95   3904.31   54.710  3.7999 60.232  3.3699 -5.521793      5.078927  
1 1 1 10  7   11 o 46.251  2.3611 20709.56   2101.94   20433.72   3024.41   20967.29   2923.36   45.873  3.4390 46.483  3.2776 -0.6100426     4.750666  
1 1 1 10  7   12 o 53.727  2.4675 27931.83   2553.44   25336.96   3660.94   30390.10   3563.27   51.088  3.7364 56.003  3.3094 -4.914730      4.991302  
1 1 1 10  7   13 o 60.569  2.5689 35487.86   2998.00   34988.61   4298.33   35960.81   4183.61   60.080  3.7229 60.921  3.5716 -0.8412056     5.159067  
1 1 1 10  7   14 o 37.405  3.2402 13611.18   2317.53   0.0000     0.0000    13611.18   2317.53   ?       ?      37.405  3.2402 0.000000       3.240191  
1 1 1 10  7   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  7   16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  7   17 o 52.509  3.5731 26747.31   3601.76   26747.31   3601.76   0.0000     0.0000    52.509  3.5731 ?       ?      0.000000       3.573079  
1 1 1 10  8   0  o 114.150 3.5327 125941.20  7778.47   0.0000     0.0000    125941.20  7778.47   ?       ?      114.150 3.5327 0.000000       3.532738  
1 1 1 10  8   1  o 95.359  3.1735 87903.93   5836.21   0.0000     0.0000    87903.93   5836.21   ?       ?      95.359  3.1735 0.000000       3.173528  
1 1 1 10  8   2  o 150.811 4.2867 219792.91  12472.15  0.0000     0.0000    219792.91  12472.15  ?       ?      150.811 4.2867 0.000000       4.286677  
1 1 1 10  8   3  o 48.867  3.4449 23173.45   3230.21   0.0000     0.0000    23173.45   3230.21   ?       ?      48.867  3.4449 0.000000       3.444883  
1 1 1 10  8   4  o 221.085 5.8520 472304.09  24963.86  396794.81  35267.76  548126.38  35340.82  202.512 9.0405 238.130 7.6949 -35.61787      11.87193  
1 1 1 10  8   5  o 106.279 3.3367 109173.80  6839.95   106359.70  9660.13   112003.20  9686.22   104.842 4.7837 107.599 4.6726 -2.756035      6.687033  
1 1 1 10  8   6  o 29.721  2.2338 8577.69    1272.75   7933.50    1780.19   9251.28    1820.36   28.473  3.2983 30.797  3.1030 -2.323568      4.528509  
1 1 1 10  8   7  o 107.272 3.3572 111223.00  6946.27   107512.70  9825.58   114930.20  9821.45   105.408 4.8397 108.998 4.6767 -3.590012      6.730081  
1 1 1 10  8   8  o 74.151  2.7547 53165.76   3937.84   45746.17   5578.23   60536.21   5559.72   68.700  4.2249 79.094  3.6496 -10.39426      5.582959  
1 1 1 10  8   9  o 107.305 3.3605 111293.50  6955.44   100876.70  9872.27   121560.50  9801.08   102.087 5.0229 112.109 4.5363 -10.02218      6.768100  
1 1 1 10  8   10 o 23.450  2.2143 5357.17    990.916   5285.44    1406.39   5427.89    1396.40   23.173  3.2303 23.499  3.1568 -0.3257332     4.516708  
1 1 1 10  8   11 f 54.863  2.4538 29122.34   2593.24   28619.22   3699.21   29608.51   3636.38   54.326  3.5453 55.268  3.4237 -0.9425735     4.928595  
1 1 1 10  8   12 o 33.543  2.2806 10914.36   1468.52   11802.00   2095.49   10057.69   2058.60   34.818  3.1504 32.097  3.3713 2.721100       4.614206  
1 1 1 10  8   13 f 38.608  2.3013 14444.34   1708.05   13352.26   2444.50   15486.17   2387.60   37.025  3.4588 39.925  3.1214 -2.900749      4.658992  
1 1 1 10  8   14 o 20.874  2.3553 4261.07    932.937   2750.72    1314.34   5794.77    1324.46   16.554  4.1261 24.328  2.8745 -7.774143      5.028626  
1 1 1 10  8   15 o 21.718  2.3140 4606.03    955.581   4707.34    1326.54   4496.75    1377.70   21.842  3.2431 21.306  3.4674 0.5362740      4.747712  
1 1 1 10  8   16 o 9.0682  2.7679 794.879    529.062   549.349    698.856   1124.51    809.745   8.5921  3.1787 10.887  3.4409 -2.294445      4.684440  
1 1 1 10  9   0  o 86.546  2.9981 72412.66   5003.50   0.0000     0.0000    72412.66   5003.50   ?       ?      86.546  2.9981 0.000000       2.998149  
1 1 1 10  9   1  o 222.688 5.9483 479184.00  25558.11  0.0000     0.0000    479184.00  25558.11  ?       ?      222.688 5.9483 0.000000       5.948285  
1 1 1 10  9   2  o 189.927 5.1764 348576.09  18968.90  0.0000     0.0000    348576.09  18968.90  ?       ?      189.927 5.1764 0.000000       5.176426  
1 1 1 10  9   3  o 80.714  2.9255 62989.65   4552.65   0.0000     0.0000    62989.65   4552.65   ?       ?      80.714  2.9255 0.000000       2.925525  
1 1 1 10  9   4  o 186.308 5.1163 335421.19  18391.13  0.0000     0.0000    335421.19  18391.13  ?       ?      186.308 5.1163 0.000000       5.116329  
1 1 1 10  9   5  o 38.733  2.3457 14539.91   1746.40   0.0000     0.0000    14539.91   1746.40   ?       ?      38.733  2.3457 0.000000       2.345682  
1 1 1 10  9   6  o 116.286 5.0097 130815.00  11224.00  0.0000     0.0000    130815.00  11224.00  ?       ?      116.286 5.0097 0.000000       5.009700  
1 1 1 10  9   7  o 37.880  2.2546 13904.62   1641.85   13613.69   2307.79   14202.79   2336.33   37.409  3.2259 38.219  3.1946 -0.8093452     4.540012  
1 1 1 10  9   8  o 26.973  2.1974 7071.66    1134.72   6092.33    1589.95   8088.29    1619.94   24.889  3.3964 28.791  2.9554 -3.902143      4.502266  
1 1 1 10  9   9  o 82.819  4.0759 66390.88   6498.93   0.0000     0.0000    66390.88   6498.93   ?       ?      82.819  4.0759 0.000000       4.075858  
1 1 1 10  9   10 o 49.873  2.3766 24072.47   2282.41   23218.67   3243.25   24910.22   3212.61   48.915  3.4556 50.684  3.3001 -1.769402      4.778225  
1 1 1 10  9   11 o 5.0944  2.1019 67.291     334.988   -409.3348  545.634   355.624    424.385   5.1970  2.3861 6.7905  2.4830 -1.593511      3.443595  
1 1 1 10  9   12 o 71.472  3.8290 49466.75   5265.74   49466.75   5265.74   0.0000     0.0000    71.472  3.8290 ?       ?      0.000000       3.828979  
1 1 1 10  9   13 f 96.217  3.1334 89486.95   5814.63   85987.23   8226.66   92980.66   8219.60   94.257  4.5327 98.032  4.3525 -3.774796      6.284029  
1 1 1 10  9   14 o 8.9078  2.7994 755.516    536.671   660.015    722.324   873.193    801.819   9.0434  3.2488 9.9932  3.4361 -0.9497890     4.728745  
1 1 1 10  9   15 f 31.637  2.2374 9713.25    1358.19   8477.03    1933.53   10917.35   1908.25   29.426  3.4691 33.492  2.9814 -4.066645      4.574187  
1 1 1 10  10  0  o 67.330  2.6785 43843.55   3475.84   0.0000     0.0000    43843.55   3475.84   ?       ?      67.330  2.6785 0.000000       2.678477  
1 1 1 10  10  1  o 81.759  2.9096 64628.33   4586.76   0.0000     0.0000    64628.33   4586.76   ?       ?      81.759  2.9096 0.000000       2.909593  
1 1 1 10  10  2  o 66.619  2.6745 42923.05   3433.87   0.0000     0.0000    42923.05   3433.87   ?       ?      66.619  2.6745 0.000000       2.674493  
1 1 1 10  10  3  o 38.810  2.3553 14597.50   1757.02   0.0000     0.0000    14597.50   1757.02   ?       ?      38.810  2.3553 0.000000       2.355348  
1 1 1 10  10  4  o 76.181  2.8214 56116.00   4143.67   0.0000     0.0000    56116.00   4143.67   ?       ?      76.181  2.8214 0.000000       2.821372  
1 1 1 10  10  5  o 103.092 3.3178 102729.70  6596.92   0.0000     0.0000    102729.70  6596.92   ?       ?      103.092 3.3178 0.000000       3.317828  
1 1 1 10  10  6  o 76.681  2.8458 56856.03   4207.03   0.0000     0.0000    56856.03   4207.03   ?       ?      76.681  2.8458 0.000000       2.845839  
1 1 1 10  10  7  o 36.233  2.3135 12728.32   1610.37   0.0000     0.0000    12728.32   1610.37   ?       ?      36.233  2.3135 0.000000       2.313488  
1 1 1 10  10  8  o 59.776  2.5666 34566.34   2956.02   0.0000     0.0000    34566.34   2956.02   ?       ?      59.776  2.5666 0.000000       2.566632  
1 1 1 10  10  9  o 134.971 3.9457 176057.00  10273.66  0.0000     0.0000    176057.00  10273.66  ?       ?      134.971 3.9457 0.000000       3.945668  
1 1 1 10  10  10 o 43.398  2.3584 18239.74   1969.17   0.0000     0.0000    18239.74   1969.17   ?       ?      43.398  2.3584 0.000000       2.358412  
1 1 1 10  10  11 o 31.583  2.2927 9682.79    1388.88   0.0000     0.0000    9682.79    1388.88   ?       ?      31.583  2.2927 0.000000       2.292676  
1 1 1 10  10  12 o 67.402  3.7217 44001.50   4825.67   0.0000     0.0000    44001.50   4825.67   ?       ?      67.402  3.7217 0.000000       3.721726  
1 1 1 10  10  13 o 11.042  3.4224 1169.93    805.089   0.0000     0.0000    1169.93    805.089   ?       ?      11.042  3.4224 0.000000       3.422439  
1 1 1 10  10  14 o 29.626  3.1059 8568.44    1750.63   0.0000     0.0000    8568.44    1750.63   ?       ?      29.626  3.1059 0.000000       3.105868  
1 1 1 10  11  0  f 200.501 5.4031 388460.81  20902.07  0.0000     0.0000    388460.81  20902.07  ?       ?      200.501 5.4031 0.000000       5.403057  
1 1 1 10  11  1  o 40.526  2.3454 15911.82   1827.76   0.0000     0.0000    15911.82   1827.76   ?       ?      40.526  2.3454 0.000000       2.345382  
1 1 1 10  11  2  o 14.817  2.5043 2178.45    691.063   0.0000     0.0000    2178.45    691.063   ?       ?      14.817  2.5043 0.000000       2.504271  
1 1 1 10  11  3  o 32.808  2.3008 10444.66   1448.50   0.0000     0.0000    10444.66   1448.50   ?       ?      32.808  2.3008 0.000000       2.300752  
1 1 1 10  11  4  o 87.735  3.0148 74414.31   5100.46   0.0000     0.0000    74414.31   5100.46   ?       ?      87.735  3.0148 0.000000       3.014764  
1 1 1 10  11  5  o 93.606  3.1224 84701.98   5636.54   0.0000     0.0000    84701.98   5636.54   ?       ?      93.606  3.1224 0.000000       3.122379  
1 1 1 10  11  6  o 56.533  2.5078 30921.63   2731.10   0.0000     0.0000    30921.63   2731.10   ?       ?      56.533  2.5078 0.000000       2.507755  
1 1 1 10  11  7  o 57.793  2.5268 32313.19   2813.41   0.0000     0.0000    32313.19   2813.41   ?       ?      57.793  2.5268 0.000000       2.526847  
1 1 1 10  11  8  o 64.849  2.6238 40674.45   3279.18   0.0000     0.0000    40674.45   3279.18   ?       ?      64.849  2.6238 0.000000       2.623782  
1 1 1 10  11  9  o 11.190  3.1569 1240.52    711.684   0.0000     0.0000    1240.52    711.684   ?       ?      11.190  3.1569 0.000000       3.156913  
1 1 1 10  11  10 o 28.369  2.2706 7820.81    1233.57   0.0000     0.0000    7820.81    1233.57   ?       ?      28.369  2.2706 0.000000       2.270557  
1 1 1 10  11  11 f 42.887  2.3537 17813.46   1941.90   0.0000     0.0000    17813.46   1941.90   ?       ?      42.887  2.3537 0.000000       2.353662  
1 1 1 10  11  12 o 13.866  3.4295 1930.45    913.198   0.0000     0.0000    1930.45    913.198   ?       ?      13.866  3.4295 0.000000       3.429485  
1 1 1 10  11  13 o 28.993  3.0946 8209.37    1705.99   0.0000     0.0000    8209.37    1705.99   ?       ?      28.993  3.0946 0.000000       3.094646  
1 1 1 10  12  0  o 49.366  2.4211 23588.26   2301.12   0.0000     0.0000    23588.26   2301.12   ?       ?      49.366  2.4211 0.000000       2.421082  
1 1 1 10  12  1  o 85.042  2.9531 69918.21   4842.56   0.0000     0.0000    69918.21   4842.56   ?       ?      85.042  2.9531 0.000000       2.953053  
1 1 1 10  12  2  o 53.566  2.4736 27765.20   2551.99   0.0000     0.0000    27765.20   2551.99   ?       ?      53.566  2.4736 0.000000       2.473630  
1 1 1 10  12  3  o 65.281  2.6378 41217.78   3318.70   0.0000     0.0000    41217.78   3318.70   ?       ?      65.281  2.6378 0.000000       2.637818  
1 1 1 10  12  4  o 77.913  2.8267 58693.76   4246.15   0.0000     0.0000    58693.76   4246.15   ?       ?      77.913  2.8267 0.000000       2.826674  
1 1 1 10  12  5  o 13.389  2.6804 1793.08    668.876   0.0000     0.0000    1793.08    668.876   ?       ?      13.389  2.6804 0.000000       2.680358  
1 1 1 10  12  6  o 121.887 3.6484 143583.09  8578.22   0.0000     0.0000    143583.09  8578.22   ?       ?      121.887 3.6484 0.000000       3.648372  
1 1 1 10  12  7  o 58.398  2.5126 32991.82   2827.12   0.0000     0.0000    32991.82   2827.12   ?       ?      58.398  2.5126 0.000000       2.512642  
1 1 1 10  12  8  o 99.475  3.2016 95648.17   6142.52   0.0000     0.0000    95648.17   6142.52   ?       ?      99.475  3.2016 0.000000       3.201617  
1 1 1 10  12  9  o 58.210  2.5149 32779.91   2820.54   0.0000     0.0000    32779.91   2820.54   ?       ?      58.210  2.5149 0.000000       2.514947  
1 1 1 10  12  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  12  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  12  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  13  0  o 69.186  2.6859 46290.85   3581.94   0.0000     0.0000    46290.85   3581.94   ?       ?      69.186  2.6859 0.000000       2.685926  
1 1 1 10  13  1  f 30.288  2.2464 8907.05    1304.64   0.0000     0.0000    8907.05    1304.64   ?       ?      30.288  2.2464 0.000000       2.246404  
1 1 1 10  13  2  o 34.607  2.2732 11614.42   1510.88   0.0000     0.0000    11614.42   1510.88   ?       ?      34.607  2.2732 0.000000       2.273248  
1 1 1 10  13  3  o 41.722  2.3227 16860.36   1864.06   0.0000     0.0000    16860.36   1864.06   ?       ?      41.722  2.3227 0.000000       2.322669  
1 1 1 10  13  4  o 43.955  2.3368 18709.03   1976.50   0.0000     0.0000    18709.03   1976.50   ?       ?      43.955  2.3368 0.000000       2.336783  
1 1 1 10  13  5  o 100.954 3.2341 98513.34   6297.14   0.0000     0.0000    98513.34   6297.14   ?       ?      100.954 3.2341 0.000000       3.234069  
1 1 1 10  13  6  o 28.171  2.2291 7711.12    1202.85   0.0000     0.0000    7711.12    1202.85   ?       ?      28.171  2.2291 0.000000       2.229105  
1 1 1 10  13  7  f 34.477  2.2315 11525.71   1477.77   0.0000     0.0000    11525.71   1477.77   ?       ?      34.477  2.2315 0.000000       2.231462  
1 1 1 10  13  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  13  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  13  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  13  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  14  0  o 32.746  2.2547 10403.52   1417.16   0.0000     0.0000    10403.52   1417.16   ?       ?      32.746  2.2547 0.000000       2.254683  
1 1 1 10  14  1  o 69.598  2.6718 46841.03   3584.37   0.0000     0.0000    46841.03   3584.37   ?       ?      69.598  2.6718 0.000000       2.671757  
1 1 1 10  14  2  o 8.6425  2.9873 648.055    606.338   0.0000     0.0000    648.055    606.338   ?       ?      8.6425  2.9873 0.000000       2.987317  
1 1 1 10  14  3  o 23.225  2.2710 5258.22    1005.58   0.0000     0.0000    5258.22    1005.58   ?       ?      23.225  2.2710 0.000000       2.270978  
1 1 1 10  14  4  o 42.474  2.3148 17472.06   1891.58   0.0000     0.0000    17472.06   1891.58   ?       ?      42.474  2.3148 0.000000       2.314792  
1 1 1 10  14  5  o 6.8694  2.4030 401.575    392.929   0.0000     0.0000    401.575    392.929   ?       ?      6.8694  2.4030 0.000000       2.403001  
1 1 1 10  14  6  o 22.660  3.1006 5050.43    1321.28   0.0000     0.0000    5050.43    1321.28   ?       ?      22.660  3.1006 0.000000       3.100597  
1 1 1 10  14  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  14  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  14  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  14  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  15  0  o 28.012  2.2182 7624.48    1190.20   0.0000     0.0000    7624.48    1190.20   ?       ?      28.012  2.2182 0.000000       2.218198  
1 1 1 10  15  1  o 37.660  2.3273 13747.23   1684.36   0.0000     0.0000    13747.23   1684.36   ?       ?      37.660  2.3273 0.000000       2.327297  
1 1 1 10  15  2  f 42.276  2.3378 17310.84   1901.26   0.0000     0.0000    17310.84   1901.26   ?       ?      42.276  2.3378 0.000000       2.337807  
1 1 1 10  15  3  o 24.308  3.1605 5801.87    1448.58   0.0000     0.0000    5801.87    1448.58   ?       ?      24.308  3.1605 0.000000       3.160516  
1 1 1 10  15  4  o 27.776  2.2053 7496.54    1173.26   0.0000     0.0000    7496.54    1173.26   ?       ?      27.776  2.2053 0.000000       2.205344  
1 1 1 10  15  5  o 37.908  2.2214 13923.79   1619.12   0.0000     0.0000    13923.79   1619.12   ?       ?      37.908  2.2214 0.000000       2.221375  
1 1 1 10  15  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  15  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  15  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  16  0  o 6.9866  2.5933 359.188    465.869   0.0000     0.0000    359.188    465.869   ?       ?      6.9866  2.5933 0.000000       2.593309  
1 1 1 10  16  1  o 52.785  2.4348 26961.29   2475.34   0.0000     0.0000    26961.29   2475.34   ?       ?      52.785  2.4348 0.000000       2.434823  
1 1 1 10  16  2  o 43.396  2.3151 18236.32   1933.22   0.0000     0.0000    18236.32   1933.22   ?       ?      43.396  2.3151 0.000000       2.315122  
1 1 1 10  16  3  o 20.426  2.2026 4075.70    855.162   0.0000     0.0000    4075.70    855.162   ?       ?      20.426  2.2026 0.000000       2.202626  
1 1 1 10  16  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  16  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  16  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  16  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  17  0  o 24.251  2.3631 5732.88    1092.73   0.0000     0.0000    5732.88    1092.73   ?       ?      24.251  2.3631 0.000000       2.363130  
1 1 1 10  17  1  o 71.792  2.6742 49837.87   3701.20   0.0000     0.0000    49837.87   3701.20   ?       ?      71.792  2.6742 0.000000       2.674200  
1 1 1 10  17  2  o 17.532  2.2367 3016.22    740.082   0.0000     0.0000    3016.22    740.082   ?       ?      17.532  2.2367 0.000000       2.236708  
1 1 1 10  17  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  17  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  17  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  18  0  o 17.280  2.6306 2949.24    850.195   0.0000     0.0000    2949.24    850.195   ?       ?      17.280  2.6306 0.000000       2.630596  
1 1 1 10  18  1  o 6.5590  2.4766 296.346    428.666   0.0000     0.0000    296.346    428.666   ?       ?      6.5590  2.4766 0.000000       2.476632  
1 1 1 10  18  2  o 14.217  3.2348 2030.00    868.086   0.0000     0.0000    2030.00    868.086   ?       ?      14.217  3.2348 0.000000       3.234842  
1 1 1 10  18  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 10  19  0  o 19.534  2.4688 3743.42    910.591   0.0000     0.0000    3743.42    910.591   ?       ?      19.534  2.4688 0.000000       2.468811  
1 1 1 10  19  1  o 5.3853  1.9982 213.681    276.533   0.0000     0.0000    213.681    276.533   ?       ?      5.3853  1.9982 0.000000       1.998175  
1 1 1 11  -29 5  o 24.570  2.4653 5887.79    1153.98   4761.36    1627.95   7025.44    1636.03   21.863  4.0031 26.780  3.2285 -4.916349      5.142745  
1 1 1 11  -29 6  o 17.230  2.7495 2938.17    884.163   2197.35    1223.22   3748.68    1279.46   14.868  4.1187 19.400  3.5456 -4.532813      5.434587  
1 1 1 11  -29 7  o 14.514  2.9425 2108.15    796.506   1965.57    1089.02   2272.15    1167.97   14.058  3.8830 15.069  3.9618 -1.011000      5.547386  
1 1 1 11  -29 8  o 11.448  3.0962 1307.42    700.884   1280.02    958.083   1338.96    1028.01   11.677  3.7488 11.987  3.8863 -0.3104343     5.399684  
1 1 1 11  -29 9  o 15.306  3.4885 2352.95    1008.14   1729.97    1405.69   3012.75    1446.64   13.749  4.5495 17.326  4.3347 -3.576757      6.283900  
1 1 1 11  -29 10 o 13.341  3.6302 1773.96    960.003   2019.53    1337.68   1513.16    1378.54   14.447  4.3995 13.134  4.5058 1.312911       6.297449  
1 1 1 11  -29 11 o 45.633  2.5265 20168.69   2217.78   21827.54   3142.04   18521.67   3130.82   47.419  3.4548 43.636  3.7516 3.783466       5.100008  
1 1 1 11  -29 12 o 18.464  2.9919 3376.53    1030.38   2873.86    1341.00   4101.06    1609.95   16.916  4.1392 20.229  4.2561 -3.312757      5.936980  
1 1 1 11  -28 0  o 45.508  2.4387 20054.51   2135.45   20887.87   3106.70   19308.10   2940.15   46.379  3.4943 44.584  3.4414 1.794548       4.904387  
1 1 1 11  -28 1  o 44.779  2.4625 19420.06   2121.26   22647.24   3072.48   16480.70   2932.27   48.316  3.3129 41.144  3.7308 7.171505       4.989422  
1 1 1 11  -28 2  o 28.638  2.4817 7978.73    1358.98   9222.16    2033.65   6975.46    1826.73   30.706  3.4913 26.630  3.6478 4.076685       5.049352  
1 1 1 11  -28 3  o 36.769  2.4486 13112.60   1728.82   13517.72   2476.94   12727.78   2414.11   37.253  3.4833 36.136  3.5031 1.116608       4.940171  
1 1 1 11  -28 4  o 19.208  2.7452 3634.97    989.395   2684.60    1330.50   4810.60    1479.81   16.364  4.1919 22.035  3.6018 -5.670511      5.526723  
1 1 1 11  -28 5  o 13.755  3.0876 1899.77    800.001   1167.98    1126.70   2643.82    1136.10   11.679  4.0702 16.224  3.7073 -4.545342      5.505520  
1 1 1 11  -28 6  o 10.900  3.0182 1181.16    657.044   1392.85    905.874   946.170    954.428   11.976  3.6150 10.617  3.7427 1.358418       5.203424  
1 1 1 11  -28 7  o 12.718  3.7912 1578.38    1001.02   1578.38    1001.02   0.0000     0.0000    12.718  3.7912 ?       ?      0.000000       3.791173  
1 1 1 11  -28 8  o 45.561  2.4536 20102.61   2150.91   20639.07   3078.15   19590.74   3006.79   46.101  3.4832 44.907  3.4945 1.193813       4.933987  
1 1 1 11  -28 9  o 23.614  2.5278 5446.10    1134.86   6728.80    1617.41   4202.21    1592.75   26.195  3.2681 20.490  4.1671 5.704538       5.295750  
1 1 1 11  -28 10 o 46.221  2.5511 20692.23   2268.32   20600.65   3240.24   20780.24   3176.49   46.043  3.6745 46.251  3.5842 -0.2086220     5.133098  
1 1 1 11  -28 11 o 31.660  2.5352 9740.77    1537.12   8039.88    2102.66   11693.09   2252.71   28.590  3.9106 34.631  3.4126 -6.041063      5.190251  
1 1 1 11  -28 12 o 33.642  2.5376 10990.93   1636.52   7362.92    2239.23   15150.52   2397.67   27.268  4.4021 39.484  3.1711 -12.21548      5.425313  
1 1 1 11  -28 13 o 16.065  3.2256 2581.51    965.904   1524.65    1235.46   4243.17    1549.15   12.901  4.2650 20.607  4.0372 -7.705432      5.872745  
1 1 1 11  -28 14 o 27.685  2.5958 7466.05    1371.69   6121.66    1847.88   9115.96    2047.11   24.868  3.9820 30.521  3.5385 -5.653028      5.327027  
1 1 1 11  -28 15 o 8.5436  3.3008 447.024    772.833   -295.0368  963.390   1786.64    1294.41   7.6271  3.3608 13.733  4.3517 -6.106236      5.498389  
1 1 1 11  -28 16 o 11.820  3.5708 1356.45    883.629   87.752     1128.67   3365.37    1420.27   9.0633  3.8079 18.307  4.1173 -9.243735      5.608257  
1 1 1 11  -27 0  o 50.404  2.4865 24591.84   2412.90   25477.15   3489.32   23780.55   3340.27   51.243  3.5478 49.501  3.5170 1.741882       4.995638  
1 1 1 11  -27 1  o 70.616  2.7477 48224.13   3739.97   50698.82   5376.12   45903.43   5206.19   72.357  3.8613 68.836  3.9327 3.521255       5.511394  
1 1 1 11  -27 2  o 82.256  2.9294 65416.11   4645.95   68727.18   6647.81   62254.95   6495.57   84.266  4.0973 80.184  4.2094 4.081528       5.874290  
1 1 1 11  -27 3  o 15.837  3.1332 2507.36    924.354   2390.06    1282.67   2634.09    1333.27   15.479  4.1894 16.218  4.2178 -0.7385883     5.944845  
1 1 1 11  -27 4  o 44.244  2.4233 18958.82   2062.64   15404.11   2954.38   22339.24   2881.04   39.750  3.8986 47.997  3.1252 -8.246948      4.996599  
1 1 1 11  -27 5  o 22.216  2.4573 4823.91    1036.67   4248.10    1470.60   5392.68    1461.57   20.645  3.8295 23.398  3.3283 -2.753014      5.073710  
1 1 1 11  -27 6  o 43.610  2.4190 18421.04   2029.32   15022.73   2894.82   21704.75   2845.59   39.253  3.8689 47.307  3.1323 -8.054016      4.977975  
1 1 1 11  -27 7  o 57.648  2.5716 32153.96   2855.80   27726.99   4081.77   36398.94   3997.00   53.438  3.9839 61.303  3.3893 -7.865280      5.230587  
1 1 1 11  -27 8  o 60.650  2.3480 35572.74   2744.96   37263.83   4386.51   34484.30   3519.15   62.013  3.6793 59.681  3.0635 2.331261       4.787746  
1 1 1 11  -27 9  o 96.568  3.1955 90144.75   5951.21   86678.44   8489.87   93493.45   8344.58   94.630  4.6599 98.300  4.4068 -3.670082      6.413660  
1 1 1 11  -27 10 o 13.953  3.1343 1954.82    823.867   1414.22    1229.82   2394.94    1109.67   12.582  4.2570 15.442  3.7573 -2.859097      5.677953  
1 1 1 11  -27 11 o 77.744  2.8900 58443.30   4331.57   47972.25   6132.85   68866.16   6118.72   70.338  4.5390 84.367  3.7649 -14.02826      5.897245  
1 1 1 11  -27 12 o 40.693  2.4942 16049.52   1950.69   12643.50   2698.41   19777.88   2823.21   35.969  3.9495 45.140  3.2605 -9.170551      5.121485  
1 1 1 11  -27 13 o 23.154  2.7207 5248.19    1193.38   3816.56    1575.02   7177.94    1828.61   19.500  4.2983 27.028  3.5922 -7.527445      5.601721  
1 1 1 11  -27 14 o 13.058  3.4939 1703.24    898.355   1327.44    1096.18   2471.91    1567.73   12.077  4.0183 15.916  4.7445 -3.838876      6.217432  
1 1 1 11  -27 15 o 67.068  2.5608 43498.02   3310.78   35755.54   4353.03   54122.89   5099.33   60.737  3.7291 74.783  3.5409 -14.04605      5.142407  
1 1 1 11  -27 16 o 18.928  2.7058 3529.70    960.980   2914.96    1178.40   4750.17    1660.40   17.047  3.6870 21.826  4.0895 -4.779169      5.506148  
1 1 1 11  -27 17 o 17.113  3.2291 2921.15    1028.04   2081.00    1324.32   4195.17    1630.80   14.608  4.3621 20.463  4.2651 -5.855563      6.100747  
1 1 1 11  -27 18 o 13.657  3.4763 1870.39    919.038   1070.01    1177.11   3120.07    1470.85   11.530  4.1466 17.628  4.3481 -6.097871      6.008320  
1 1 1 11  -26 0  o 28.289  2.3829 7782.08    1289.71   8815.20    1872.75   6850.09    1778.74   30.036  3.2819 26.394  3.5820 3.642204       4.858177  
1 1 1 11  -26 1  f 105.707 3.3549 108006.30  6840.19   111398.90  9742.98   104708.70  9605.46   107.305 4.7130 104.023 4.7943 3.282196       6.722964  
1 1 1 11  -26 2  o 20.396  2.5422 4079.35    979.694   3679.25    1354.08   4518.87    1419.21   19.185  3.7891 21.345  3.5687 -2.159966      5.205145  
1 1 1 11  -26 3  o 15.853  2.7757 2497.96    818.843   2454.03    1193.33   2537.05    1125.67   15.640  3.9504 15.891  3.7320 -0.2511282     5.434476  
1 1 1 11  -26 4  f 18.105  2.6057 3230.41    884.899   1889.15    1244.83   4600.50    1258.15   13.965  4.2423 21.607  3.1041 -7.641810      5.256697  
1 1 1 11  -26 5  o 12.617  2.9427 1599.17    703.775   1617.49    978.888   1579.56    1012.54   12.824  3.7297 12.735  3.8169 0.8900166E-01  5.336560  
1 1 1 11  -26 6  o 26.865  2.4045 7024.76    1234.31   5821.40    1751.39   8212.28    1739.82   24.253  3.8692 28.991  3.1585 -4.738768      4.994695  
1 1 1 11  -26 7  o 70.750  2.7522 48406.57   3753.23   44262.47   5358.66   52397.17   5258.49   67.579  4.1256 73.570  3.7131 -5.991402      5.550491  
1 1 1 11  -26 8  o 39.591  2.4128 15191.57   1836.05   14938.58   2634.33   15430.55   2560.38   39.175  3.5195 39.834  3.3596 -0.6587677     4.865569  
1 1 1 11  -26 9  o 53.299  2.5294 27492.49   2596.14   23849.31   3716.34   30964.99   3628.24   49.543  3.9160 56.530  3.3383 -6.986706      5.145809  
1 1 1 11  -26 10 o 26.738  2.4796 6962.70    1265.81   5866.41    1838.00   7951.78    1745.81   24.322  4.0558 28.515  3.2269 -4.192883      5.182942  
1 1 1 11  -26 11 f 55.066  2.5794 29343.47   2735.36   24800.39   3839.30   34026.85   3898.14   50.524  3.9666 59.264  3.4205 -8.740017      5.237733  
1 1 1 11  -26 12 o 29.103  2.5654 8242.09    1427.13   6047.15    1921.33   10943.52   2131.51   24.685  4.1793 33.499  3.3392 -8.813997      5.349476  
1 1 1 11  -26 13 o 26.626  2.6457 6912.96    1342.42   4117.61    1800.61   10410.97   2014.25   20.245  4.6965 32.676  3.2343 -12.43056      5.702442  
1 1 1 11  -26 14 f 41.360  2.4918 16578.13   1981.13   13211.31   2742.21   20254.04   2865.32   36.781  3.9209 45.682  3.2695 -8.901497      5.105224  
1 1 1 11  -26 15 o 46.933  2.5130 21330.86   2269.42   16524.66   3155.82   26478.20   3265.90   41.172  4.0201 52.264  3.2518 -11.09194      5.170646  
1 1 1 11  -26 16 o 26.531  2.4583 6855.12    1245.21   5532.42    1765.87   8163.29    1756.15   23.608  4.0169 28.899  3.2002 -5.290924      5.135807  
1 1 1 11  -26 17 o 33.230  3.4387 10776.96   2174.93   10776.96   2174.93   0.0000     0.0000    33.230  3.4387 ?       ?      0.000000       3.438696  
1 1 1 11  -26 18 o 22.287  4.2925 4959.58    1780.55   0.0000     0.0000    4959.58    1780.55   ?       ?      22.287  4.2925 0.000000       4.292532  
1 1 1 11  -26 19 o 41.045  2.4035 16323.36   1896.86   14143.17   2681.60   18506.68   2683.52   38.093  3.6914 43.661  3.2049 -5.568501      4.888546  
1 1 1 11  -26 20 o 10.319  3.1913 1022.78    700.441   1273.25    988.496   770.205    992.664   11.709  3.8119 10.212  3.7864 1.496957       5.372898  
1 1 1 11  -25 0  o 47.630  2.4618 21964.14   2256.72   25329.52   3279.28   18936.50   3110.38   51.108  3.3408 44.131  3.6831 6.976967       4.972538  
1 1 1 11  -25 1  f 57.677  2.5487 32185.38   2831.93   30267.39   4043.08   34032.70   3967.88   55.860  3.7699 59.265  3.4821 -3.405247      5.132023  
1 1 1 11  -25 2  o 68.650  2.7197 45579.35   3598.65   44445.59   5139.65   46669.71   5040.31   67.730  3.9465 69.419  3.7739 -1.689171      5.460482  
1 1 1 11  -25 3  o 52.659  2.5055 26836.10   2540.62   25512.37   3644.56   28087.46   3543.52   51.268  3.7061 53.824  3.4268 -2.556549      5.047565  
1 1 1 11  -25 4  o 70.063  2.7335 47471.61   3691.53   41402.69   5258.16   53370.22   5183.85   65.347  4.1886 74.256  3.6258 -8.909401      5.539963  
1 1 1 11  -25 5  o 38.361  2.3774 14263.82   1752.60   12825.86   2491.43   15672.43   2465.88   36.267  3.6049 40.160  3.2061 -3.892807      4.824323  
1 1 1 11  -25 6  o 80.530  2.9056 62701.07   4511.34   54874.17   6421.41   70329.27   6339.37   75.254  4.4382 85.256  3.8603 -10.00161      5.882110  
1 1 1 11  -25 7  o 15.754  2.7162 2465.18    796.556   2341.45    1073.78   2616.60    1187.83   15.267  3.6844 16.139  3.8627 -0.8714714     5.338075  
1 1 1 11  -25 8  o 112.737 3.4957 122843.30  7601.64   125256.10  10819.67  120491.30  10682.34  113.787 4.9354 111.596 4.9691 2.190895       7.003628  
1 1 1 11  -25 9  o 52.557  2.5197 26733.62   2550.03   24822.00   3651.28   28553.84   3562.93   50.561  3.7664 54.272  3.4168 -3.710556      5.085290  
1 1 1 11  -25 10 o 37.902  2.0103 13910.66   1466.23   16033.89   2577.19   12894.52   1782.89   40.614  3.3146 36.454  2.5486 4.160316       4.181096  
1 1 1 11  -25 11 o 15.620  2.9876 2435.40    868.425   3108.32    1271.19   1846.51    1189.18   17.600  3.8475 13.775  4.1382 3.824588       5.650510  
1 1 1 11  -25 12 o 23.456  2.7298 5384.39    1213.48   3607.30    1611.22   7713.56    1844.59   18.949  4.4749 28.049  3.4799 -9.100073      5.668743  
1 1 1 11  -25 13 f 7.6955  3.1177 227.242    720.508   63.024     881.338   558.153    1251.09   7.9963  3.3626 10.494  4.1566 -2.498055      5.346424  
1 1 1 11  -25 14 o 74.399  2.6601 53516.67   3815.85   48945.83   5642.84   57368.02   5179.71   71.077  4.1287 77.000  3.4924 -5.923088      5.407670  
1 1 1 11  -25 15 o 36.614  3.4219 13057.67   2391.53   13057.67   2391.53   0.0000     0.0000    36.614  3.4219 ?       ?      0.000000       3.421860  
1 1 1 11  -25 16 o 90.359  4.3551 79022.76   7577.35   0.0000     0.0000    79022.76   7577.35   ?       ?      90.359  4.3551 0.000000       4.355076  
1 1 1 11  -25 17 o 54.876  2.5166 29139.10   2659.87   27976.12   3768.38   30293.79   3754.92   53.702  3.6554 55.902  3.4956 -2.200325      5.057748  
1 1 1 11  -25 18 o 31.256  2.3888 9488.62    1431.02   7972.24    2012.07   11040.79   2035.67   28.489  3.7479 33.666  3.1683 -5.176821      4.907680  
1 1 1 11  -25 19 o 13.913  2.9229 1939.99    760.373   1871.07    1019.83   2026.26    1141.00   13.705  3.7466 14.286  3.9855 -0.5805330     5.470035  
1 1 1 11  -25 20 o 11.443  3.1599 1302.42    721.288   1060.52    994.985   1570.33    1047.12   11.062  3.8266 12.748  3.8945 -1.685968      5.459886  
1 1 1 11  -25 21 o 28.082  1.7685 7644.85    954.242   7387.18    1319.68   7927.20    1381.44   27.545  2.5083 28.540  2.5326 -0.9949608     3.564521  
1 1 1 11  -24 0  o 83.841  2.9437 67959.50   4758.87   63995.28   6788.46   71790.19   6673.15   81.294  4.3397 86.131  4.0229 -4.837440      5.917535  
1 1 1 11  -24 1  o 71.075  2.7347 48851.12   3746.71   47295.76   5358.90   50338.43   5240.37   69.872  3.9879 72.103  3.7765 -2.230995      5.492347  
1 1 1 11  -24 2  o 80.091  2.8823 62020.38   4450.88   65706.04   6370.54   58505.61   6221.10   82.392  4.0158 77.728  4.1595 4.664398       5.781705  
1 1 1 11  -24 3  o 14.523  2.7007 2102.44    729.597   2262.78    1046.08   1950.55    1018.10   15.009  3.6456 13.969  3.7113 1.040266       5.202311  
1 1 1 11  -24 4  o 76.264  2.8196 56237.61   4145.65   53983.50   5905.49   58427.75   5821.08   74.657  4.1118 77.690  3.8922 -3.032631      5.661817  
1 1 1 11  -24 5  o 69.177  2.7120 46279.34   3616.14   42273.60   5152.35   50167.97   5076.47   66.041  4.0594 71.987  3.6636 -5.945267      5.468184  
1 1 1 11  -24 6  o 129.339 3.8376 161674.20  9574.90   151558.91  13600.10  171615.41  13482.56  125.156 5.6413 133.211 5.2511 -8.055748      7.707063  
1 1 1 11  -24 7  o 56.249  2.5513 30614.40   2764.29   28394.09   3954.03   32736.99   3866.04   54.093  3.8094 58.123  3.4598 -4.030609      5.146064  
1 1 1 11  -24 8  o 75.518  2.8206 55145.45   4106.44   54258.16   5860.85   56001.09   5755.34   74.850  4.0698 76.053  3.9319 -1.203445      5.658898  
1 1 1 11  -24 9  o 47.723  2.4690 22050.49   2267.79   20494.76   3253.35   23520.88   3162.85   45.922  3.6998 49.241  3.3459 -3.319412      4.988293  
1 1 1 11  -24 10 o 49.209  2.1336 23426.31   2022.81   23040.08   2565.04   24061.57   3289.65   48.771  2.7343 49.800  3.4417 -1.028900      4.395640  
1 1 1 11  -24 11 o 70.489  2.5741 48041.58   3498.26   55123.84   5342.10   42724.39   4628.78   75.467  3.6765 66.419  3.6224 9.047531       5.161220  
1 1 1 11  -24 12 o 6.3048  2.7171 -68.6872   600.645   501.257    917.895   -495.5015  794.322   9.2309  3.5887 6.4442  2.9280 2.786620       4.631660  
1 1 1 11  -24 13 o 27.446  3.5206 7393.24    1823.12   7393.24    1823.12   0.0000     0.0000    27.446  3.5206 ?       ?      0.000000       3.520564  
1 1 1 11  -24 14 o 38.211  3.6236 14225.69   2642.06   0.0000     0.0000    14225.69   2642.06   ?       ?      38.211  3.6236 0.000000       3.623612  
1 1 1 11  -24 15 o 64.559  2.6280 40312.27   3269.73   41871.04   4646.08   38782.68   4602.41   65.748  3.6737 63.262  3.7844 2.485561       5.274307  
1 1 1 11  -24 16 o 53.085  2.4797 27270.51   2535.14   25040.47   3598.59   29467.73   3572.02   50.790  3.6941 55.140  3.3705 -4.349899      5.000675  
1 1 1 11  -24 17 o 79.078  2.8524 60461.42   4348.89   55337.98   6155.86   65566.27   6144.68   75.584  4.2342 82.311  3.8764 -6.727005      5.740629  
1 1 1 11  -24 18 o 38.799  1.9753 14573.27   1475.18   14184.47   1814.73   15330.65   2532.85   38.247  2.4701 39.706  3.3339 -1.458405      4.149218  
1 1 1 11  -24 19 o 15.332  2.9329 2346.26    836.760   1509.16    1159.99   3254.37    1208.19   12.728  4.1283 18.040  3.5942 -5.311816      5.473705  
1 1 1 11  -24 20 o 22.754  2.1961 5046.04    953.041   4652.86    1506.43   5308.42    1230.62   21.643  3.7394 23.280  2.7929 -1.637253      4.667274  
1 1 1 11  -24 21 o 7.1986  2.6989 367.531    507.105   -95.1578   811.947   663.433    649.317   7.3253  3.1580 8.8299  3.0890 -1.504556      4.417621  
1 1 1 11  -24 22 o 13.785  3.9383 1877.38    1100.61   0.0000     0.0000    1877.38    1100.61   ?       ?      13.785  3.9383 0.000000       3.938322  
1 1 1 11  -23 0  o 33.492  2.2983 10882.54   1477.53   10354.07   2115.81   11385.56   2064.22   32.567  3.4148 34.192  3.1619 -1.625027      4.653841  
1 1 1 11  -23 1  o 62.425  2.6027 37693.32   3130.75   36477.87   4489.13   38844.30   4368.45   61.345  3.8080 63.324  3.5868 -1.978901      5.231275  
1 1 1 11  -23 2  o 82.437  2.9218 65703.21   4644.24   65348.63   6647.03   66041.39   6491.61   82.158  4.2033 82.600  4.0822 -0.4415359     5.859363  
1 1 1 11  -23 3  o 23.949  2.4011 5593.86    1095.54   4341.55    1603.93   6689.05    1499.94   20.839  4.1315 26.145  3.0265 -5.306463      5.121422  
1 1 1 11  -23 4  o 40.032  2.3538 15528.11   1811.74   16325.20   2596.79   14772.13   2528.94   40.984  3.3090 38.965  3.3945 2.018917       4.740495  
1 1 1 11  -23 5  o 16.084  2.6565 2564.42    796.392   3481.53    1145.63   1706.79    1107.86   18.714  3.2900 13.254  3.9970 5.459485       5.176910  
1 1 1 11  -23 6  o 79.748  2.7732 61484.48   4264.55   74978.39   6367.24   50507.04   5742.92   88.039  3.7536 72.205  4.1358 15.83414       5.585175  
1 1 1 11  -23 7  o 127.138 3.7758 156218.09  9260.44   164592.20  13173.75  148038.30  13020.08  130.453 5.2397 123.698 5.4638 6.754829       7.570186  
1 1 1 11  -23 8  o 113.771 3.5134 125105.80  7710.35   123103.10  10972.26  127059.60  10837.15  112.798 5.0497 114.606 4.9078 -1.808060      7.041753  
1 1 1 11  -23 9  o 83.010  2.9433 66620.24   4710.94   60913.63   6712.82   72158.16   6612.85   79.303  4.4004 86.354  3.9760 -7.051064      5.930583  
1 1 1 11  -23 10 o 34.401  2.4040 11483.13   1587.04   9479.50    2276.88   13376.41   2213.30   31.092  3.8759 37.089  3.1190 -5.996586      4.974966  
1 1 1 11  -23 11 o 76.491  3.6305 56623.64   5347.69   56623.64   5347.69   0.0000     0.0000    76.491  3.6305 ?       ?      0.000000       3.630506  
1 1 1 11  -23 12 o 52.940  3.5256 27182.02   3583.89   0.0000     0.0000    27182.02   3583.89   ?       ?      52.940  3.5256 0.000000       3.525553  
1 1 1 11  -23 13 o 75.735  2.7937 55461.20   4079.10   66667.75   5803.45   44519.00   5734.60   83.012  3.6288 67.757  4.4063 15.25515       5.708251  
1 1 1 11  -23 14 f 20.030  2.1540 3918.88    820.159   4346.15    1387.38   3689.35    1016.86   20.925  3.5607 19.346  2.8033 1.578447       4.531740  
1 1 1 11  -23 15 o 95.611  3.1203 88364.16   5753.69   90343.69   8201.17   86445.48   8074.19   96.627  4.4065 94.513  4.4360 2.113449       6.252604  
1 1 1 11  -23 16 o 37.160  1.6521 13360.03   1182.61   12836.42   1703.15   13847.53   1643.38   36.379  2.4383 37.802  2.2615 -1.422806      3.325585  
1 1 1 11  -23 17 o 88.249  2.9433 75284.31   5009.18   77067.34   7244.37   73650.84   6933.93   89.238  4.2155 87.238  4.1274 2.000748       5.899671  
1 1 1 11  -23 18 o 40.881  1.9545 16174.98   1538.60   17160.40   2663.99   15681.75   1884.73   42.026  3.3090 40.225  2.4376 1.800865       4.109907  
1 1 1 11  -23 19 o 41.540  1.9895 16700.59   1591.39   15844.17   2670.07   17172.43   1981.87   40.359  3.4590 42.100  2.4482 -1.740593      4.237711  
1 1 1 11  -23 20 o 7.9562  2.9734 454.555    614.449   797.988    841.514   62.351     899.283   9.8532  3.5104 8.0729  3.3959 1.780312       4.884105  
1 1 1 11  -23 21 f 17.559  2.7505 3049.07    902.122   2850.64    1255.21   3261.07    1297.43   16.845  3.9306 18.035  3.8428 -1.189754      5.497025  
1 1 1 11  -23 22 o 58.251  2.5447 32827.41   2855.81   27758.14   4029.44   37943.73   4048.09   53.472  3.9295 62.596  3.3610 -9.123852      5.170789  
1 1 1 11  -23 23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -22 0  o 88.842  3.0295 76302.30   5190.23   75806.27   7391.08   76784.88   7290.16   88.498  4.3378 89.073  4.2503 -0.5749817     6.073025  
1 1 1 11  -22 1  f 25.632  2.3259 6396.04    1138.80   6921.37    1641.09   5908.11    1581.58   26.573  3.2665 24.497  3.4376 2.076168       4.742043  
1 1 1 11  -22 2  o 103.627 3.3055 103798.50  6606.79   103160.70  9415.20   104417.10  9273.24   103.253 4.7343 103.885 4.6338 -0.6327133     6.624659  
1 1 1 11  -22 3  o 27.642  2.3234 7429.94    1228.83   7950.96    1765.08   6939.91    1711.80   28.509  3.2647 26.591  3.4119 1.917828       4.722245  
1 1 1 11  -22 4  o 63.275  2.6036 38725.20   3174.70   41308.86   4536.15   36244.73   4444.64   65.307  3.6107 61.150  3.7822 4.157314       5.228981  
1 1 1 11  -22 5  o 38.092  2.3505 14064.05   1720.70   12592.59   2470.98   15449.37   2397.56   35.932  3.6098 39.876  3.1386 -3.944622      4.783447  
1 1 1 11  -22 6  o 53.605  2.4967 27806.36   2577.52   27242.95   3704.84   28334.88   3588.29   52.991  3.6424 54.060  3.4551 -1.068760      5.020432  
1 1 1 11  -22 7  o 152.246 4.3116 223995.59  12664.08  227607.91  17994.38  220450.41  17826.22  153.410 6.0858 150.973 6.1268 2.436874       8.635668  
1 1 1 11  -22 8  o 123.798 3.8137 148129.59  9106.96   144897.91  13352.77  150940.30  12452.66  122.368 5.6657 124.920 5.1730 -2.552101      7.672054  
1 1 1 11  -22 9  o 53.047  3.6051 27297.18   3671.31   27297.18   3671.31   0.0000     0.0000    53.047  3.6051 ?       ?      0.000000       3.605131  
1 1 1 11  -22 10 f 75.612  3.9499 55356.56   5747.84   0.0000     0.0000    55356.56   5747.84   ?       ?      75.612  3.9499 0.000000       3.949944  
1 1 1 11  -22 11 o 53.234  2.4885 27424.02   2551.31   33645.79   3670.18   21606.09   3549.07   58.940  3.2368 47.139  3.9344 11.80115       5.094742  
1 1 1 11  -22 12 o 4.0720  1.8307 -152.2915  300.986   -59.5659   412.198   -258.2022  440.531   5.1849  2.2427 4.8391  2.1915 0.3458099      3.135699  
1 1 1 11  -22 13 o 55.763  2.4821 30085.18   2666.25   27014.86   3775.00   33141.38   3766.31   52.762  3.7288 58.489  3.3483 -5.727306      5.011549  
1 1 1 11  -22 14 o 36.045  2.3235 12597.80   1608.80   14157.60   2317.42   11146.75   2235.18   38.159  3.1734 33.798  3.4738 4.361023       4.705089  
1 1 1 11  -22 15 o 9.5470  3.0204 864.267    623.790   649.074    924.605   1044.04    845.093   9.6607  3.6396 10.674  3.5274 -1.013415      5.068451  
1 1 1 11  -22 16 o 13.170  2.8311 1739.70    698.646   1734.23    1064.93   1743.83    925.702   13.294  3.8969 13.216  3.5513 0.7799339E-01  5.272349  
1 1 1 11  -22 17 o 45.412  1.7708 19943.17   1550.03   20803.41   2219.63   19124.37   2165.51   46.349  2.4889 44.431  2.5342 1.917961       3.552027  
1 1 1 11  -22 18 o 41.222  1.9091 16442.95   1515.63   14712.22   2623.08   17310.37   1856.99   38.873  3.5326 42.279  2.2828 -3.405178      4.206002  
1 1 1 11  -22 19 o 57.789  2.2780 32297.23   2537.37   30392.34   3269.58   35181.59   4023.30   56.020  3.0335 60.261  3.4718 -4.240852      4.610362  
1 1 1 11  -22 20 o 34.434  2.3663 11503.09   1563.98   11808.71   2200.27   11190.98   2223.52   34.813  3.3125 33.868  3.4475 0.9447250      4.781035  
1 1 1 11  -22 21 o 20.381  2.5980 4076.12    999.375   3108.88    1391.73   5105.83    1435.97   17.591  4.1621 22.749  3.3703 -5.157982      5.355574  
1 1 1 11  -22 22 o 40.642  2.0366 15989.46   1593.39   14247.45   1967.69   19307.48   2715.64   38.319  2.6758 44.603  3.1734 -6.284405      4.150930  
1 1 1 11  -22 23 o 38.282  1.9589 14188.31   1443.43   14459.05   1778.39   13665.60   2471.04   38.622  2.3961 37.461  3.4545 1.161407       4.204182  
1 1 1 11  -21 0  o 23.045  2.3416 5181.17    1027.67   5806.90    1480.22   4598.90    1427.88   24.309  3.2331 21.540  3.5566 2.769934       4.806498  
1 1 1 11  -21 1  o 91.326  3.0743 80627.80   5414.46   82807.95   7717.71   78514.71   7598.10   92.504  4.3322 90.066  4.3815 2.437683       6.161564  
1 1 1 11  -21 2  o 91.675  3.0792 81243.23   5443.74   82367.84   7755.36   80150.95   7643.10   92.256  4.3653 91.003  4.3616 1.252625       6.170865  
1 1 1 11  -21 3  o 155.300 4.3763 233071.50  13112.19  234364.50  18600.39  231794.20  18486.99  155.669 6.1995 154.812 6.1960 0.8571930      8.764970  
1 1 1 11  -21 4  o 83.137  2.9215 66823.15   4683.31   66898.20   6671.67   66750.24   6575.77   83.131  4.1690 83.041  4.1132 0.8941650E-01  5.856507  
1 1 1 11  -21 5  o 136.869 3.9785 181041.80  10504.96  180269.80  14925.21  181799.70  14788.26  136.517 5.6735 137.099 5.5971 -0.5821838     7.969733  
1 1 1 11  -21 6  o 76.198  2.8164 56141.60   4137.42   53187.95   5921.05   58959.87   5783.76   74.101  4.1542 78.046  3.8492 -3.944809      5.663364  
1 1 1 11  -21 7  o 118.415 5.1311 135652.41  11706.18  135652.41  11706.18  0.0000     0.0000    118.415 5.1311 ?       ?      0.000000       5.131106  
1 1 1 11  -21 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -21 9  o 61.741  2.5847 36872.70   3074.99   41652.55   4423.07   32401.38   4277.94   65.585  3.5049 57.799  3.8546 7.785847       5.209784  
1 1 1 11  -21 10 o 35.706  1.7089 12338.66   1174.98   11154.14   2185.46   12820.25   1393.51   33.818  3.3921 36.383  1.9909 -2.565323      3.933149  
1 1 1 11  -21 11 o 40.698  1.5531 16017.04   1218.45   19507.71   1733.91   12611.72   1712.58   44.903  2.0046 36.055  2.4745 8.847439       3.184605  
1 1 1 11  -21 12 o 103.586 3.3003 103715.40  6593.79   91510.10   9385.89   115609.20  9265.33   97.220  5.0160 109.331 4.3972 -12.11114      6.670496  
1 1 1 11  -21 13 f 78.165  2.8166 59073.38   4244.83   56599.59   6005.70   61542.90   6000.51   76.452  4.0825 79.738  3.9086 -3.286552      5.651842  
1 1 1 11  -21 14 o 50.158  2.0559 24333.62   1987.19   23076.65   2476.71   26605.17   3329.47   48.815  2.6370 52.386  3.3079 -3.571400      4.230332  
1 1 1 11  -21 15 o 41.302  2.3593 16525.59   1874.03   16601.38   2666.85   16451.65   2634.00   41.327  3.3707 41.141  3.3440 0.1858559      4.748072  
1 1 1 11  -21 16 o 21.055  2.4864 4340.36    991.552   4869.70    1426.63   3845.71    1379.11   22.196  3.4394 19.626  3.7757 2.569853       5.107343  
1 1 1 11  -21 17 o 49.447  2.0399 23649.67   1943.78   21493.92   3237.77   24864.45   2430.51   47.043  3.5910 50.683  2.4908 -3.640255      4.370260  
1 1 1 11  -21 18 o 54.565  2.1622 28794.32   2273.97   28217.41   3688.86   29147.91   2887.94   53.940  3.5611 54.874  2.7338 -0.9334450     4.489430  
1 1 1 11  -21 19 o 54.398  2.4828 28633.51   2601.47   28592.13   3685.20   28674.63   3672.89   54.301  3.5334 54.380  3.5162 -0.7973862E-01 4.984796  
1 1 1 11  -21 20 o 52.156  2.4629 26325.38   2473.70   27760.98   3496.98   24887.55   3499.68   53.511  3.4015 50.640  3.6020 2.870659       4.954307  
1 1 1 11  -21 21 o 38.692  2.3709 14510.04   1763.10   12789.09   2478.22   16273.78   2508.85   36.216  3.5906 40.928  3.1995 -4.712452      4.809290  
1 1 1 11  -21 22 o 36.094  1.9947 12618.24   1385.02   11092.85   1693.23   15702.39   2407.66   33.793  2.6149 40.204  3.1255 -6.411602      4.075055  
1 1 1 11  -21 23 f 51.171  1.9159 25319.18   1889.93   21645.68   2647.08   29138.83   2699.22   47.256  2.9147 54.874  2.5541 -7.617489      3.875418  
1 1 1 11  -21 24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -20 0  o 59.945  2.5670 34761.48   2964.78   36572.04   4231.36   33015.38   4155.35   61.438  3.5818 58.356  3.7063 3.082310       5.154228  
1 1 1 11  -20 1  o 100.009 3.2340 96679.12   6237.99   102923.30  8876.25   90585.66   8768.43   103.146 4.4666 96.742  4.7074 6.403206       6.489256  
1 1 1 11  -20 2  f 69.729  2.7047 47019.89   3635.27   52958.75   5184.13   41274.45   5099.02   73.968  3.6403 65.253  4.0665 8.715179       5.457873  
1 1 1 11  -20 3  o 77.808  2.8294 58536.02   4244.42   63980.53   6042.24   53232.39   5963.56   81.308  3.8590 74.131  4.1826 7.177742       5.690847  
1 1 1 11  -20 4  o 209.014 5.5862 422144.31  22528.62  436994.19  31912.09  407390.50  31808.73  212.592 7.7860 205.245 8.0405 7.346985       11.19248  
1 1 1 11  -20 5  o 88.339  2.9370 75437.20   5003.56   75677.85   6946.50   75177.72   7213.25   88.435  4.0783 88.133  4.2505 0.3014603      5.890663  
1 1 1 11  -20 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -20 7  f 13.379  3.3962 1795.37    878.902   0.0000     0.0000    1795.37    878.902   ?       ?      13.379  3.3962 0.000000       3.396224  
1 1 1 11  -20 8  o 69.997  2.4868 47370.35   3356.35   45803.26   5173.13   48509.56   4410.71   68.762  3.9118 70.805  3.2342 -2.042839      5.075613  
1 1 1 11  -20 9  o 108.333 3.3831 113434.80  7069.25   106336.40  10044.73  120401.10  9950.78   104.822 4.9762 111.569 4.6284 -6.746620      6.795921  
1 1 1 11  -20 10 o 34.671  1.6546 11634.02   1104.71   12460.89   1311.28   9612.06    2050.51   35.873  1.8995 31.362  3.4420 4.510555       3.931369  
1 1 1 11  -20 11 o 35.390  2.2657 12143.25   1540.39   13942.96   2190.33   10382.08   2166.75   37.879  3.0191 32.603  3.4958 5.276146       4.619071  
1 1 1 11  -20 12 o 67.524  2.6412 44094.33   3437.63   44443.77   4873.34   43748.26   4849.82   67.740  3.7397 67.206  3.7516 0.5344162      5.297190  
1 1 1 11  -20 13 o 43.228  3.3138 18149.69   2745.31   18149.69   2745.31   0.0000     0.0000    43.228  3.3138 ?       ?      0.000000       3.313779  
1 1 1 11  -20 14 o 56.655  2.4849 31053.77   2712.19   29209.63   3835.04   32899.00   3836.18   54.880  3.6391 58.270  3.4241 -3.390182      4.996716  
1 1 1 11  -20 15 o 48.948  2.0620 23175.74   1944.81   20747.35   2417.72   27627.71   3273.58   46.274  2.7174 53.395  3.1892 -7.121181      4.189897  
1 1 1 11  -20 16 o 45.651  2.3905 20178.10   2100.12   21520.73   2983.02   18858.62   2957.18   47.094  3.3008 44.054  3.5047 3.039917       4.814405  
1 1 1 11  -20 17 o 69.913  2.4974 47257.17   3366.52   45934.30   5120.83   48264.11   4467.68   68.863  3.8661 70.622  3.2847 -1.759583      5.073087  
1 1 1 11  -20 18 o 49.769  2.1183 23960.91   2031.30   27428.00   3361.75   21967.12   2549.31   53.195  3.2885 47.615  2.7845 5.579594       4.309007  
1 1 1 11  -20 19 o 63.470  2.5976 38963.57   3177.25   40750.96   4498.06   37183.71   4488.58   64.863  3.6050 61.940  3.7702 2.923019       5.216397  
1 1 1 11  -20 20 o 46.551  2.4017 20980.04   2151.81   23535.83   3050.12   18447.58   3036.17   49.265  3.2236 43.557  3.6428 5.708012       4.864305  
1 1 1 11  -20 21 o 44.831  2.0400 19446.75   1761.57   19283.37   2913.94   19540.84   2211.42   44.558  3.4123 44.913  2.5602 -0.3549118     4.265962  
1 1 1 11  -20 22 o 96.320  3.1266 89677.92   5808.15   84488.11   8206.23   94887.37   8221.73   93.429  4.5619 99.036  4.3090 -5.607307      6.275266  
1 1 1 11  -20 23 o 47.003  2.0494 21373.08   1855.84   21901.59   2320.72   20435.59   3090.86   47.558  2.5360 45.869  3.5160 1.688519       4.335160  
1 1 1 11  -20 24 o 32.193  1.9459 10043.83   1204.13   9821.86    1472.36   10492.12   2092.42   31.802  2.4154 32.793  3.3511 -0.9910984     4.130873  
1 1 1 11  -19 0  o 152.677 4.3203 225265.30  12725.52  244104.91  18037.11  206594.00  17956.37  158.888 5.8884 146.132 6.3781 12.75560       8.680637  
1 1 1 11  -19 1  o 33.029  2.3304 10586.24   1476.91   12295.96   2124.22   8986.37    2054.84   35.547  3.1261 30.296  3.5813 5.251799       4.753736  
1 1 1 11  -19 2  o 132.896 3.8951 170685.30  9985.89   174739.50  14164.69  166679.41  14080.04  134.412 5.4683 131.266 5.5669 3.145966       7.803316  
1 1 1 11  -19 3  o 70.219  2.7093 47682.73   3667.13   53173.67   5217.67   42322.69   5155.11   74.117  3.6565 66.080  4.0592 8.037643       5.463269  
1 1 1 11  -19 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -19 5  o 60.054  3.6082 34950.21   4165.33   0.0000     0.0000    34950.21   4165.33   ?       ?      60.054  3.6082 0.000000       3.608155  
1 1 1 11  -19 6  o 124.654 3.7198 150175.41  8944.75   149338.30  12714.65  150995.50  12585.92  124.248 5.3111 124.940 5.2277 -0.6922455     7.452347  
1 1 1 11  -19 7  o 41.411  2.3277 16611.58   1854.10   17506.42   2658.06   15763.59   2587.54   42.454  3.2672 40.265  3.3582 2.189293       4.685265  
1 1 1 11  -19 8  o 152.286 4.2968 224111.09  12624.21  233489.09  17914.99  214861.00  17792.31  155.386 5.9812 149.040 6.1951 6.345581       8.611238  
1 1 1 11  -19 9  o 36.573  2.2736 12966.02   1597.93   15417.29   2284.06   10616.19   2236.31   39.846  2.9900 32.965  3.5696 6.881004       4.656452  
1 1 1 11  -19 10 o 100.498 3.2141 97624.91   6230.10   103260.70  8844.80   92075.23   8776.97   103.316 4.4433 97.538  4.6731 5.777756       6.448344  
1 1 1 11  -19 11 o 21.890  1.7806 4657.44    746.218   5997.04    1400.55   4126.40    881.805   24.741  2.9919 20.548  2.2593 4.192707       3.749175  
1 1 1 11  -19 12 o 129.506 3.8045 162089.41  9504.84   155697.20  13459.54  168448.09  13424.28  126.862 5.5069 131.973 5.2778 -5.111275      7.627620  
1 1 1 11  -19 13 o 77.095  2.7907 57466.86   4148.10   56030.00   5871.57   58898.56   5861.05   76.069  4.0110 78.003  3.9032 -1.933685      5.596703  
1 1 1 11  -19 14 o 79.648  4.0207 61412.80   6164.54   61412.80   6164.54   0.0000     0.0000    79.648  4.0207 ?       ?      0.000000       4.020693  
1 1 1 11  -19 15 o 32.865  2.2559 10478.90   1423.15   10633.81   2010.49   10323.32   2014.78   33.031  3.1914 32.535  3.2500 0.4961739      4.554976  
1 1 1 11  -19 16 o 34.334  2.3092 11434.39   1522.24   12331.29   2190.53   10596.78   2116.90   35.590  3.2219 32.955  3.3738 2.635204       4.665077  
1 1 1 11  -19 17 o 85.253  2.8704 70259.75   4719.05   75554.00   6863.35   65512.64   6499.04   88.364  4.0325 82.267  4.1036 6.097855       5.753350  
1 1 1 11  -19 18 o 52.042  2.4506 26209.67   2456.03   23389.29   3474.28   29027.06   3472.43   49.078  3.6927 54.728  3.3008 -5.650921      4.952914  
1 1 1 11  -19 19 o 30.762  2.3368 9190.08    1377.87   7841.93    1956.57   10516.49   1940.74   28.261  3.6717 32.856  3.0950 -4.595423      4.802121  
1 1 1 11  -19 20 f 42.296  1.9262 17310.41   1569.22   16186.12   2698.35   17884.96   1928.94   40.796  3.4575 42.974  2.3330 -2.177940      4.170968  
1 1 1 11  -19 21 o 90.279  3.0354 78787.98   5284.62   81252.26   7465.72   76313.29   7481.46   91.634  4.2302 88.792  4.3765 2.841888       6.086704  
1 1 1 11  -19 22 o 32.413  2.3663 10198.45   1470.99   11458.42   2064.73   8899.74    2096.22   34.303  3.1519 30.136  3.6780 4.167725       4.843766  
1 1 1 11  -19 23 o 15.961  2.6130 2524.34    777.591   2930.40    1014.70   1946.60    1210.35   17.147  3.1814 14.099  4.1602 3.047382       5.237242  
1 1 1 11  -19 24 f 33.036  1.9109 10573.93   1213.96   9969.75    1494.65   11745.07   2080.93   32.040  2.4338 34.735  3.1359 -2.694794      3.969503  
1 1 1 11  -19 25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -18 0  o 162.272 4.5364 254463.50  14202.40  270358.81  20113.70  238657.80  20056.88  167.212 6.2396 157.073 6.6269 10.13922       9.102089  
1 1 1 11  -18 1  o 32.418  2.3367 10200.46   1453.10   10660.67   2082.56   9763.84    2028.50   33.062  3.3059 31.619  3.3740 1.442934       4.723685  
1 1 1 11  -18 2  f 59.966  2.9338 34805.10   3387.20   34805.10   3387.20   0.0000     0.0000    59.966  2.9338 ?       ?      0.000000       2.933788  
1 1 1 11  -18 3  o 69.432  3.8073 46689.31   5085.54   0.0000     0.0000    46689.31   5085.54   ?       ?      69.432  3.8073 0.000000       3.807290  
1 1 1 11  -18 4  o 198.330 5.3278 380093.81  20388.11  434559.59  28876.23  325951.81  28790.26  212.023 7.0621 183.548 8.1423 28.47537       10.77824  
1 1 1 11  -18 5  f 75.305  2.7757 54832.34   4029.75   62218.62   5740.55   47656.48   5658.19   80.185  3.7172 70.127  4.1972 10.05830       5.606559  
1 1 1 11  -18 6  o 171.230 4.7184 283328.69  15587.91  300265.09  22109.08  266588.31  21980.74  176.221 6.5078 166.016 6.8707 10.20493       9.463499  
1 1 1 11  -18 7  o 51.486  3.4972 25714.55   3456.63   25714.55   3456.63   0.0000     0.0000    51.486  3.4972 ?       ?      0.000000       3.497185  
1 1 1 11  -18 8  o 132.979 3.8919 170898.09  9984.14   160534.80  14169.33  181117.41  14070.60  128.813 5.7101 136.852 5.3341 -8.039185      7.813965  
1 1 1 11  -18 9  o 128.046 3.8837 158465.09  9592.59   132009.30  14116.88  181159.59  13074.90  116.755 6.2840 136.882 4.9543 -20.12740      8.002109  
1 1 1 11  -18 10 o 43.846  2.3292 18616.08   1965.20   20264.38   2799.41   17014.51   2759.45   45.699  3.1920 41.835  3.4460 3.864170       4.697231  
1 1 1 11  -18 11 o 42.069  2.3111 17140.85   1870.40   16512.73   2659.94   17755.18   2630.58   41.216  3.3712 42.761  3.2089 -1.544933      4.654279  
1 1 1 11  -18 12 o 70.752  3.8170 48477.56   5196.11   48477.56   5196.11   0.0000     0.0000    70.752  3.8170 ?       ?      0.000000       3.816983  
1 1 1 11  -18 13 o 90.322  3.0212 78863.16   5262.42   71886.15   7449.31   85813.57   7435.08   86.165  4.4922 94.182  4.0976 -8.016411      6.080278  
1 1 1 11  -18 14 o 132.178 4.0174 168856.41  10243.03  168876.30  13914.74  168832.70  15133.56  132.134 5.4647 132.096 5.9476 0.3794861E-01  8.076934  
1 1 1 11  -18 15 o 37.791  2.2811 13840.71   1657.05   14075.47   2340.23   13604.66   2346.62   38.044  3.2153 37.392  3.2829 0.6521835      4.595207  
1 1 1 11  -18 16 o 108.532 3.3728 113849.80  7060.75   118772.40  9979.38   108915.30  9991.45   110.808 4.6739 106.092 4.8897 4.715912       6.764219  
1 1 1 11  -18 17 o 91.419  3.0143 80787.55   5314.38   87268.91   7621.75   74654.90   7413.90   94.976  4.1655 87.819  4.3854 7.156723       6.048389  
1 1 1 11  -18 18 o 19.976  2.5281 3914.80    953.486   4926.32    1368.01   2959.16    1329.68   22.352  3.2656 17.162  4.0733 5.189528       5.220675  
1 1 1 11  -18 19 o 45.010  1.7477 19591.81   1516.29   16900.07   2157.79   22217.59   2131.19   41.749  2.6906 47.912  2.3101 -6.163189      3.546262  
1 1 1 11  -18 20 o 69.202  2.6783 46311.79   3572.60   48139.21   5050.56   44481.66   5054.29   70.509  3.7223 67.761  3.8785 2.748024       5.375704  
1 1 1 11  -18 21 o 13.795  2.9188 1907.48    753.281   2124.56    1087.21   1707.06    1044.66   14.570  3.8185 13.186  3.8581 1.383554       5.428210  
1 1 1 11  -18 22 o 42.204  2.0137 17238.50   1636.52   18295.21   2734.88   16649.07   2042.57   43.404  3.2872 41.444  2.5646 1.959373       4.169234  
1 1 1 11  -18 23 o 45.683  2.4044 20207.75   2113.82   21798.96   2970.56   18575.56   3008.58   47.401  3.2650 43.713  3.5957 3.688679       4.856833  
1 1 1 11  -18 24 o 40.602  2.3717 15972.21   1851.58   14007.01   2597.39   18002.72   2640.19   37.917  3.5898 43.060  3.1977 -5.142990      4.807538  
1 1 1 11  -18 25 o 12.421  3.0893 1548.64    737.959   1459.00    1014.91   1649.20    1074.94   12.347  3.8452 13.034  3.9386 -0.6869946     5.504366  
1 1 1 11  -17 0  o 124.965 5.3053 151062.50  12774.26  151062.50  12774.26  0.0000     0.0000    124.965 5.3053 ?       ?      0.000000       5.305274  
1 1 1 11  -17 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -17 2  o 91.238  3.0680 80470.61   5398.17   94053.13   7658.87   67061.95   7609.70   98.611  4.0302 83.201  4.7558 15.40951       6.233766  
1 1 1 11  -17 3  o 65.341  2.6230 41292.78   3303.15   40143.87   4680.82   42432.44   4661.95   64.367  3.7822 66.189  3.6614 -1.822281      5.264146  
1 1 1 11  -17 4  o 38.862  2.3007 14634.40   1718.94   13498.74   2445.38   15743.64   2416.77   37.231  3.4400 40.257  3.1333 -3.026306      4.653021  
1 1 1 11  -17 5  f 53.890  3.5280 28162.15   3651.52   28162.15   3651.52   0.0000     0.0000    53.890  3.5280 ?       ?      0.000000       3.528050  
1 1 1 11  -17 6  o 202.863 5.4443 397664.19  21309.75  407436.09  30193.95  387966.19  30079.44  205.272 7.6299 200.294 7.7911 4.977798       10.90488  
1 1 1 11  -17 7  o 286.507 7.4049 793158.38  40937.12  835314.38  57953.79  751176.31  57834.05  293.943 10.225 278.707 10.765 15.23593       14.84707  
1 1 1 11  -17 8  o 179.564 4.9084 311574.91  17005.13  315227.09  24095.74  307951.00  24002.32  180.548 6.9235 178.447 6.9783 2.101120       9.830137  
1 1 1 11  -17 9  o 116.684 3.6155 131595.59  8137.40   121520.70  11818.88  140676.09  11220.48  112.049 5.4785 120.604 4.8272 -8.555573      7.301752  
1 1 1 11  -17 10 o 111.743 3.4353 120684.10  7404.60   119710.90  10498.81  121647.40  10444.77  111.236 4.8993 112.137 4.8344 -0.9006195     6.882890  
1 1 1 11  -17 11 o 96.582  3.1380 90166.89   5845.29   83631.77   8287.21   96637.05   8245.92   92.950  4.6313 99.948  4.2820 -6.998360      6.307461  
1 1 1 11  -17 12 o 37.023  2.2687 13285.39   1614.30   13835.35   2293.62   12745.54   2272.45   37.719  3.1783 36.182  3.2880 1.536816       4.573016  
1 1 1 11  -17 13 o 55.581  2.4585 29888.63   2632.36   28165.87   3728.91   31599.99   3716.56   53.888  3.6038 57.106  3.3852 -3.217941      4.944386  
1 1 1 11  -17 14 o 54.710  3.4771 29018.90   3654.72   29018.90   3654.72   0.0000     0.0000    54.710  3.4771 ?       ?      0.000000       3.477064  
1 1 1 11  -17 15 o 63.767  2.3477 39317.57   2886.25   37690.61   3757.91   41657.80   4506.99   62.398  3.1285 65.585  3.5719 -3.186977      4.748212  
1 1 1 11  -17 16 o 81.522  2.8639 64251.75   4501.86   63337.73   6358.82   65170.25   6374.40   80.887  4.0839 82.054  4.0350 -1.167152      5.741036  
1 1 1 11  -17 17 o 43.919  2.3617 18678.92   1995.73   21692.71   2846.43   15764.83   2798.95   47.294  3.1342 40.242  3.6409 7.052399       4.804092  
1 1 1 11  -17 18 o 65.277  2.6149 41210.86   3289.70   38689.43   4650.21   43736.90   4654.46   63.183  3.8290 67.205  3.5994 -4.022083      5.255153  
1 1 1 11  -17 19 o 62.404  2.3662 37657.48   2846.42   34712.66   3712.29   41858.82   4434.11   59.871  3.2225 65.747  3.5049 -5.876308      4.761189  
1 1 1 11  -17 20 o 12.870  2.9671 1664.00    722.390   1090.68    1041.85   2194.84    1002.51   11.262  3.9146 14.781  3.5555 -3.519691      5.288295  
1 1 1 11  -17 21 o 19.881  2.1018 3859.41    794.797   2299.62    1299.49   4791.62    1004.61   15.222  4.2557 22.148  2.3863 -6.926112      4.879122  
1 1 1 11  -17 22 o 70.067  2.6954 47475.16   3640.40   50566.81   5134.83   44350.83   5161.90   72.272  3.6912 67.656  3.9681 4.615677       5.419509  
1 1 1 11  -17 23 o 37.004  1.9465 13258.46   1386.11   12387.75   2324.84   13738.69   1726.55   35.654  3.4182 37.644  2.3872 -1.990372      4.169292  
1 1 1 11  -17 24 o 24.011  2.4443 5624.89    1117.65   6308.58    1554.74   4893.75    1607.79   25.353  3.2500 22.188  3.8942 3.165594       5.072237  
1 1 1 11  -17 25 o 32.336  2.3563 10150.32   1461.35   9965.75    2043.62   10343.45   2090.49   31.949  3.3625 32.555  3.3740 -0.6052094     4.763389  
1 1 1 11  -16 0  f 167.253 6.5778 270531.09  21204.95  0.0000     0.0000    270531.09  21204.95  ?       ?      167.253 6.5778 0.000000       6.577823  
1 1 1 11  -16 1  o 44.943  1.9699 19541.77   1705.64   24398.10   3013.87   17253.54   2068.81   50.169  3.1262 42.194  2.5508 7.975479       4.034838  
1 1 1 11  -16 2  o 182.736 4.9921 322680.59  17600.84  319837.69  24896.55  325521.09  24886.15  181.859 7.1025 183.472 7.0366 -1.613647      9.997966  
1 1 1 11  -16 3  o 147.682 4.3997 210786.20  12534.11  198593.09  18722.13  220690.30  16873.46  143.250 6.7868 151.068 5.7944 -7.817795      8.923904  
1 1 1 11  -16 4  o 110.468 3.4286 117947.30  7305.49   113743.20  10344.91  122129.70  10318.20  108.420 4.9538 112.362 4.7659 -3.942108      6.874099  
1 1 1 11  -16 5  f 152.302 4.5150 224178.09  13265.34  234675.91  17824.80  211146.41  19859.81  155.783 5.9357 147.709 6.9818 8.073608       9.163962  
1 1 1 11  -16 6  o 180.351 4.9264 314312.19  17142.32  328758.19  24292.81  299984.19  24193.32  184.391 6.8338 176.114 7.1280 8.277267       9.874675  
1 1 1 11  -16 7  o 143.042 4.0993 197736.09  11312.53  204234.41  16045.66  191314.00  15951.41  145.321 5.7286 140.635 5.8862 4.685654       8.213716  
1 1 1 11  -16 8  o 135.557 4.1001 177599.00  10721.31  182008.80  14564.22  172382.41  15840.49  137.182 5.5086 133.470 6.1621 3.711594       8.265385  
1 1 1 11  -16 9  f 24.809  2.2443 5991.63    1063.65   7590.95    1525.21   4477.38    1484.09   27.891  2.8727 21.218  3.7594 6.672571       4.731358  
1 1 1 11  -16 10 o 95.427  3.1186 88025.45   5739.50   81724.08   8135.38   94269.79   8098.49   91.882  4.5994 98.715  4.2581 -6.832634      6.267823  
1 1 1 11  -16 11 o 161.397 4.7316 251745.91  14731.92  264679.19  19653.77  235160.70  22256.26  165.447 6.1619 155.880 7.4144 9.566559       9.640698  
1 1 1 11  -16 12 f 44.299  2.3251 19001.09   1982.19   18534.09   2814.54   19460.67   2792.08   43.682  3.3622 44.775  3.2511 -1.093109      4.676979  
1 1 1 11  -16 13 o 40.320  2.2879 15748.55   1774.17   16519.51   2514.06   14983.69   2504.09   41.239  3.1813 39.251  3.3350 1.988499       4.609023  
1 1 1 11  -16 14 o 49.403  2.0084 23606.54   1912.17   24014.66   3210.38   23382.14   2380.50   49.757  3.3607 49.144  2.5166 0.6121750      4.198530  
1 1 1 11  -16 15 o 51.582  2.4012 25747.06   2385.40   24307.91   3361.16   27207.49   3385.91   50.051  3.4994 52.977  3.3262 -2.926067      4.827979  
1 1 1 11  -16 16 o 53.596  3.4505 27852.53   3552.45   27852.53   3552.45   0.0000     0.0000    53.596  3.4505 ?       ?      0.000000       3.450460  
1 1 1 11  -16 17 f 43.609  1.8460 18396.08   1551.14   19518.92   1890.30   16081.50   2714.00   44.907  2.1862 40.660  3.4900 4.246799       4.118225  
1 1 1 11  -16 18 o 74.448  2.5765 53583.16   3698.75   48390.00   5540.99   57756.99   4967.51   70.673  4.0771 77.268  3.3368 -6.594185      5.268494  
1 1 1 11  -16 19 o 35.986  2.3261 12556.70   1607.91   13044.98   2278.23   12072.09   2269.64   36.611  3.2562 35.196  3.3806 1.414635       4.693757  
1 1 1 11  -16 20 o 8.8674  3.0371 691.316    626.263   404.842    872.425   995.872    899.537   8.8051  3.4762 10.637  3.6400 -1.831621      5.033247  
1 1 1 11  -16 21 o 26.924  1.9231 7035.65    993.361   7362.29    1227.44   6415.62    1691.10   27.514  2.3320 25.535  3.5230 1.978527       4.224895  
1 1 1 11  -16 22 o 71.144  2.3888 48928.56   3277.40   51513.38   4641.93   46359.25   4627.98   72.965  3.3028 69.202  3.4740 3.762688       4.793453  
1 1 1 11  -16 23 f 112.451 3.5435 122224.90  7685.76   128485.60  11090.32  116439.50  10661.00  115.244 4.9949 109.696 5.0459 5.548279       7.100038  
1 1 1 11  -16 24 o 53.531  1.9482 27707.19   2010.68   28767.14   2825.26   26619.37   2862.17   54.515  2.6919 52.428  2.8374 2.087383       3.911147  
1 1 1 11  -16 25 o 59.399  2.2847 34118.99   2615.94   34161.63   3370.66   34054.41   4148.18   59.407  2.9472 59.275  3.6413 0.1320953      4.684570  
1 1 1 11  -15 0  f 187.682 5.1066 340382.19  18492.01  338022.69  26170.66  342734.91  26132.69  186.959 7.2622 188.262 7.2010 -1.302933      10.22711  
1 1 1 11  -15 1  o 53.614  2.4637 27814.64   2544.06   28296.41   3609.71   27339.16   3586.09   54.022  3.4785 53.094  3.5173 0.9280357      4.946812  
1 1 1 11  -15 2  o 138.449 4.0109 185243.30  10712.88  181192.91  15154.63  189289.09  15145.96  136.864 5.7464 139.898 5.6174 -3.034805      8.035952  
1 1 1 11  -15 3  o 112.612 3.4713 122569.90  7540.21   130512.30  10661.12  114620.50  10665.81  116.161 4.7625 108.832 5.0888 7.329086       6.969698  
1 1 1 11  -15 4  f 167.283 4.6390 270418.09  14972.14  272514.59  21179.55  268323.91  21168.06  167.867 6.5457 166.567 6.5936 1.299576       9.290915  
1 1 1 11  -15 5  o 146.840 4.3631 208387.80  12359.07  223782.00  16662.98  189562.59  18426.51  152.128 5.6817 139.945 6.8387 12.18291       8.890946  
1 1 1 11  -15 6  o 142.755 4.2581 196955.09  11725.91  212202.20  15860.31  178574.00  17414.28  148.139 5.5537 135.828 6.6591 12.31166       8.671024  
1 1 1 11  -15 7  o 91.387  3.0575 80732.91   5388.48   78444.61   7656.75   82978.34   7584.69   90.024  4.4176 92.603  4.2525 -2.578766      6.131776  
1 1 1 11  -15 8  o 28.153  2.2401 7701.81    1207.88   5999.51    1727.97   9328.40    1689.10   24.646  3.7483 30.950  2.8582 -6.303568      4.713771  
1 1 1 11  -15 9  o 151.570 4.2766 222008.91  12505.77  230023.30  17712.78  214043.00  17659.01  154.228 5.9582 148.757 6.1603 5.470230       8.570209  
1 1 1 11  -15 10 o 171.654 5.4061 284800.09  17899.01  321253.31  25319.44  248383.80  25306.61  182.257 7.2077 160.174 8.2085 22.08308       10.92383  
1 1 1 11  -15 11 o 137.008 3.9563 181408.09  10457.16  183647.59  14803.34  179177.50  14774.01  137.796 5.5743 136.104 5.6330 1.692566       7.924847  
1 1 1 11  -15 12 o 51.887  2.4073 26053.07   2405.68   26452.58   3412.07   25658.17   3392.31   52.229  3.4013 51.434  3.4349 0.7958488      4.833976  
1 1 1 11  -15 13 o 61.944  2.5390 37113.50   3030.86   36896.30   4292.22   37329.52   4280.39   61.709  3.6175 62.073  3.5859 -0.3642960     5.093685  
1 1 1 11  -15 14 o 42.926  1.6073 17817.73   1330.08   18977.18   1881.34   16659.07   1880.69   44.277  2.2071 41.469  2.3581 2.807781       3.229862  
1 1 1 11  -15 15 o 12.906  2.5942 1666.36    624.143   1873.45    879.081   1455.86    886.306   13.659  3.3569 12.172  3.5515 1.486530       4.886887  
1 1 1 11  -15 16 f 30.439  2.2397 8995.35    1307.36   9643.17    1843.20   8339.47    1854.64   31.452  3.0738 29.196  3.3499 2.255365       4.546389  
1 1 1 11  -15 17 o 58.673  3.5384 33362.17   3990.69   33362.17   3990.69   0.0000     0.0000    58.673  3.5384 ?       ?      0.000000       3.538363  
1 1 1 11  -15 18 o 88.599  2.9280 75880.06   5002.97   80201.27   6928.86   71173.28   7231.38   91.051  3.9499 85.742  4.3817 5.308800       5.899216  
1 1 1 11  -15 19 o 66.433  2.3943 42671.02   3066.79   40037.06   4719.56   44596.02   4034.71   64.279  3.8192 67.889  3.0855 -3.610573      4.909792  
1 1 1 11  -15 20 o 12.411  2.9715 1547.44    702.759   1202.61    1004.43   1878.10    983.597   11.518  3.8468 13.709  3.6505 -2.190879      5.303179  
1 1 1 11  -15 21 o 99.201  3.1919 95121.90   6107.09   89075.82   8616.69   101224.50  8656.90   95.933  4.6650 102.292 4.3924 -6.359512      6.407424  
1 1 1 11  -15 22 o 41.239  2.3481 16474.91   1862.30   15112.96   2625.73   17853.52   2641.74   39.408  3.4861 42.879  3.2135 -3.471310      4.741258  
1 1 1 11  -15 23 o 42.599  2.3776 17576.95   1948.18   18985.95   2729.21   16113.09   2781.84   44.225  3.2175 40.693  3.5762 3.532291       4.810543  
1 1 1 11  -15 24 o 79.372  2.7200 60903.43   4163.08   58007.81   6112.51   63408.73   5685.61   77.399  4.1040 80.953  3.6461 -3.554604      5.489735  
1 1 1 11  -15 25 o 29.651  2.3638 8543.27    1342.35   9306.33    1870.57   7733.10    1927.45   30.881  3.1820 28.064  3.6421 2.816843       4.836345  
1 1 1 11  -14 0  o 61.615  2.5742 36722.30   3056.28   35691.88   4332.50   37743.01   4312.03   60.684  3.7147 62.417  3.5924 -1.732834      5.167648  
1 1 1 11  -14 1  o 116.852 3.5604 131970.09  8025.19   136059.80  11367.17  127905.90  11331.56  118.600 4.9740 114.978 5.1160 3.621346       7.135425  
1 1 1 11  -14 2  o 135.927 4.3074 178585.00  11292.88  184170.41  15971.94  173001.50  15969.14  137.974 6.0086 133.708 6.2012 4.266113       8.634711  
1 1 1 11  -14 3  o 103.799 3.3036 104141.50  6613.81   127400.80  9318.13   80527.30   9388.96   114.787 4.2106 91.164  5.3565 23.62344       6.813311  
1 1 1 11  -14 4  o 65.556  2.6216 41564.56   3312.38   39046.79   4684.91   44081.25   4683.91   63.475  3.8398 67.469  3.6079 -3.994884      5.268862  
1 1 1 11  -14 5  o 107.699 3.3692 112110.00  6998.89   129424.90  9912.57   94897.18   9883.35   115.688 4.4451 98.999  5.1875 16.68896       6.831470  
1 1 1 11  -14 6  o 75.681  2.7873 55380.87   4066.82   50029.17   5773.65   60650.72   5729.33   71.859  4.1785 79.164  3.7583 -7.305672      5.619987  
1 1 1 11  -14 7  o 30.517  2.2465 9041.00    1314.67   11795.79   1881.95   6415.43    1837.28   34.837  2.8214 25.490  3.8524 9.347576       4.775093  
1 1 1 11  -14 8  o 116.390 5.2590 131074.09  11790.41  131074.09  11790.41  0.0000     0.0000    116.390 5.2590 ?       ?      0.000000       5.259045  
1 1 1 11  -14 9  o 108.064 4.7780 112983.20  9946.80   112983.20  9946.80   0.0000     0.0000    108.064 4.7780 ?       ?      0.000000       4.777996  
1 1 1 11  -14 10 o 184.488 5.0121 328893.41  17840.88  337284.59  25246.70  320523.31  25214.95  186.764 7.0122 182.051 7.1861 4.713226       10.04044  
1 1 1 11  -14 11 o 170.787 4.6990 281862.19  15483.83  295174.09  21908.31  268576.59  21886.60  174.718 6.5043 166.637 6.8155 8.081421       9.421045  
1 1 1 11  -14 12 o 125.461 3.7095 152123.80  8977.99   148085.09  12706.35  156150.20  12687.26  123.724 5.3304 127.061 5.1813 -3.336746      7.433630  
1 1 1 11  -14 13 o 143.087 4.0839 197857.20  11273.63  196972.30  15952.87  198740.00  15933.80  142.707 5.8006 143.348 5.7675 -0.6413269     8.179878  
1 1 1 11  -14 14 o 71.663  3.8118 49729.90   5256.46   49729.90   5256.46   0.0000     0.0000    71.663  3.8118 ?       ?      0.000000       3.811831  
1 1 1 11  -14 15 o 22.792  1.7935 5047.23    783.092   7057.27    1458.00   4232.28    928.364   26.884  2.8517 20.803  2.3520 6.080509       3.696497  
1 1 1 11  -14 16 o 138.344 3.9829 184960.00  10630.00  175983.80  15020.24  193967.00  15045.99  134.877 5.7799 141.624 5.5117 -6.746460      7.986587  
1 1 1 11  -14 17 o 47.079  2.3554 21455.99   2134.72   17786.61   3003.46   25202.09   3034.69   42.761  3.6725 50.994  3.0961 -8.232735      4.803471  
1 1 1 11  -14 18 o 46.437  1.9480 20858.57   1743.07   21369.97   2964.46   20588.34   2154.96   46.928  3.2919 46.112  2.4285 0.8169518      4.090709  
1 1 1 11  -14 19 o 181.703 4.9566 319041.09  17376.70  339149.31  24548.88  298849.19  24599.92  187.288 6.7985 175.775 7.2625 11.51340       9.948025  
1 1 1 11  -14 20 o 82.578  2.8051 65922.53   4466.90   62202.42   6112.46   70186.34   6543.90   80.163  3.9606 85.163  3.9899 -4.999794      5.621896  
1 1 1 11  -14 21 o 66.158  2.2429 42312.04   2861.46   40637.89   4046.37   43986.75   4047.06   64.792  3.2441 67.421  3.1167 -2.629265      4.498658  
1 1 1 11  -14 22 o 22.358  2.4227 4883.42    1029.38   5272.04    1456.30   4495.37    1455.23   23.125  3.3590 21.273  3.6750 1.852127       4.978813  
1 1 1 11  -14 23 o 49.835  2.0636 24022.09   1981.72   24986.64   2477.26   22307.77   3302.59   50.806  2.5328 47.930  3.5941 2.875648       4.396874  
1 1 1 11  -14 24 o 36.292  1.8649 12751.64   1302.67   13617.59   1579.25   10908.06   2304.27   37.490  2.1908 33.414  3.6291 4.075588       4.239121  
1 1 1 11  -14 25 o 44.695  3.3117 19394.90   2838.18   19394.90   2838.18   0.0000     0.0000    44.695  3.3117 ?       ?      0.000000       3.311709  
1 1 1 11  -13 0  o 242.736 6.3847 569334.62  29903.76  560371.19  42300.64  578289.38  42279.96  240.728 9.1154 244.557 8.9673 -3.829330      12.78680  
1 1 1 11  -13 1  o 118.690 3.5991 136153.30  8240.08   132131.00  11666.55  140157.41  11639.96  116.863 5.1823 120.374 5.0182 -3.510880      7.213711  
1 1 1 11  -13 2  o 237.015 6.2461 542814.81  28565.10  528673.81  40405.86  556943.62  40388.45  233.816 8.9649 240.004 8.7284 -6.187698      12.51213  
1 1 1 11  -13 3  o 97.954  3.1648 92746.74   5978.92   103737.80  8502.64   81996.23   8409.09   103.562 4.2604 92.028  4.7476 11.53424       6.378897  
1 1 1 11  -13 4  o 125.973 3.7400 153368.70  9088.67   159529.70  12851.38  147204.00  12855.25  128.430 5.1922 123.351 5.4096 5.078949       7.498172  
1 1 1 11  -13 5  o 181.850 7.0328 319798.59  24652.08  0.0000     0.0000    319798.59  24652.08  ?       ?      181.850 7.0328 0.000000       7.032818  
1 1 1 11  -13 6  o 201.826 7.6773 393897.59  29869.12  0.0000     0.0000    393897.59  29869.12  ?       ?      201.826 7.6773 0.000000       7.677282  
1 1 1 11  -13 7  o 76.339  2.7936 56347.38   4111.58   51479.10   5836.06   61144.92   5793.49   72.897  4.1628 79.486  3.7851 -6.588776      5.626361  
1 1 1 11  -13 8  o 69.079  2.6674 46146.47   3551.85   45573.03   5045.68   46709.75   5000.77   68.593  3.8241 69.450  3.7423 -0.8572693     5.350593  
1 1 1 11  -13 9  f 170.945 5.0370 282417.50  16610.75  295358.81  25265.44  272565.31  22044.83  174.733 7.5047 167.872 6.8140 6.861130       10.13666  
1 1 1 11  -13 10 o 128.015 3.7677 158379.80  9304.53   165274.91  13170.66  151509.91  13146.55  130.724 5.2275 125.144 5.4528 5.580757       7.553800  
1 1 1 11  -13 11 o 47.761  2.3578 22079.90   2167.97   21910.90   3074.80   22246.98   3057.24   47.516  3.3727 47.884  3.3267 -0.3680573     4.737337  
1 1 1 11  -13 12 o 45.385  2.3335 19942.02   2038.42   17751.57   2885.62   22123.81   2879.91   42.731  3.5282 47.763  3.1396 -5.032234      4.722811  
1 1 1 11  -13 13 o 56.735  2.4663 31140.69   2695.85   31095.89   3817.23   31185.27   3807.79   56.640  3.5070 56.722  3.4930 -0.8251953E-01 4.949766  
1 1 1 11  -13 14 o 99.867  3.1971 96402.20   6158.11   88871.00   8733.09   103850.50  8684.87   95.819  4.7341 103.615 4.3499 -7.796036      6.429074  
1 1 1 11  -13 15 o 67.917  2.6265 44607.23   3438.48   41514.61   4857.16   47714.11   4868.34   65.456  3.8596 70.202  3.6029 -4.746841      5.279888  
1 1 1 11  -13 16 o 73.425  3.8461 52200.38   5434.63   52200.38   5434.63   0.0000     0.0000    73.425  3.8461 ?       ?      0.000000       3.846053  
1 1 1 11  -13 17 o 123.973 3.6760 148537.50  8791.31   132301.91  12409.41  164895.91  12456.30  116.923 5.5112 130.585 4.9483 -13.66167      7.406636  
1 1 1 11  -13 18 o 112.258 3.5240 121803.70  7630.32   127322.80  11003.46  116691.40  10590.21  114.721 4.9784 109.817 5.0067 4.904701       7.060549  
1 1 1 11  -13 19 o 85.519  2.9326 70703.06   4836.26   71460.84   6813.52   69933.62   6865.80   85.928  4.1179 84.999  4.1956 0.9290924      5.878739  
1 1 1 11  -13 20 o 52.486  2.1466 26644.37   2171.20   29425.61   3531.58   24954.36   2752.92   55.102  3.3343 50.758  2.8195 4.344246       4.366600  
1 1 1 11  -13 21 o 72.969  2.7285 51485.51   3838.19   47312.47   5404.45   55732.16   5451.91   69.883  4.0215 75.880  3.7319 -5.997437      5.486285  
1 1 1 11  -13 22 o 53.281  2.4590 27470.39   2523.38   29056.88   3552.68   25855.14   3584.74   54.752  3.3763 51.619  3.6189 3.133148       4.949358  
1 1 1 11  -13 23 o 19.576  2.3345 3752.94    865.205   3894.30    1312.14   3644.20    1150.84   19.780  3.5661 19.166  3.2236 0.6142521      4.807161  
1 1 1 11  -13 24 o 27.404  3.1901 7349.48    1656.72   7349.48    1656.72   0.0000     0.0000    27.404  3.1901 ?       ?      0.000000       3.190073  
1 1 1 11  -13 25 o 11.135  2.6378 1245.61    558.450   1324.42    788.971   1166.49    790.566   11.591  3.3417 11.007  3.3880 0.5840063      4.758706  
1 1 1 11  -12 0  o 111.629 3.4546 120440.60  7438.50   120494.10  10527.83  120387.20  10511.44  111.600 4.8967 111.551 4.8912 0.4936981E-01  6.921086  
1 1 1 11  -12 1  o 207.436 5.5579 415797.31  22245.01  410214.91  31471.37  421371.09  31447.03  205.961 7.9271 208.751 7.8143 -2.790207      11.13110  
1 1 1 11  -12 2  o 172.693 4.7613 288189.91  15864.07  275695.41  22441.58  300670.31  22428.79  168.831 6.8974 176.336 6.5978 -7.505035      9.544930  
1 1 1 11  -12 3  o 127.176 3.8628 156318.50  9476.10   174483.70  12963.59  135474.91  13886.42  134.331 5.0059 118.291 6.0992 16.03965       7.890475  
1 1 1 11  -12 4  o 79.659  2.8430 61350.51   4366.66   63935.37   6174.66   58764.43   6176.11   81.275  3.9457 77.902  4.1198 3.373062       5.704527  
1 1 1 11  -12 5  f 44.044  2.3386 18784.32   1982.06   17511.61   2808.70   20046.84   2797.45   42.445  3.4564 45.451  3.2076 -3.005939      4.715456  
1 1 1 11  -12 6  o 232.534 8.6973 522852.41  38988.24  522852.41  38988.24  0.0000     0.0000    232.534 8.6973 ?       ?      0.000000       8.697288  
1 1 1 11  -12 7  o 196.762 7.5205 374381.41  28524.45  374381.41  28524.45  0.0000     0.0000    196.762 7.5205 ?       ?      0.000000       7.520515  
1 1 1 11  -12 8  o 72.666  2.5020 51047.42   3505.96   56471.11   4667.43   44024.84   5311.04   76.408  3.1700 67.398  4.0998 9.010185       5.182362  
1 1 1 11  -12 9  o 47.612  2.3661 21943.21   2168.73   26821.18   3084.51   17174.15   3049.88   52.615  3.0487 42.002  3.8011 10.61353       4.872640  
1 1 1 11  -12 10 o 155.869 4.3719 234778.70  13147.14  225137.00  18605.26  244394.80  18580.49  152.563 6.3285 158.976 6.0631 -6.412247      8.764174  
1 1 1 11  -12 11 o 183.797 4.9953 326434.81  17714.23  328357.31  25059.04  324514.59  25044.39  184.270 7.0548 183.186 7.0927 1.084457       10.00378  
1 1 1 11  -12 12 o 120.390 3.6036 140076.59  8368.91   147907.59  11838.73  132254.41  11832.11  123.665 4.9672 116.914 5.2538 6.750389       7.230228  
1 1 1 11  -12 13 o 93.966  3.0783 85350.99   5578.66   82449.59   7891.83   88248.84   7887.02   92.298  4.4405 95.503  4.2872 -3.205093      6.172367  
1 1 1 11  -12 14 o 179.568 4.8946 311589.31  16957.83  322719.00  23984.44  300464.09  23979.55  182.688 6.8100 176.258 7.0590 6.430527       9.808462  
1 1 1 11  -12 15 o 61.151  2.2829 36158.23   2691.29   34319.00   3479.93   38895.45   4245.29   59.539  3.0365 63.372  3.4822 -3.832375      4.620193  
1 1 1 11  -12 16 o 68.883  2.6419 45884.29   3507.89   43004.43   4947.90   48794.62   4974.00   66.624  3.8621 70.993  3.6401 -4.369446      5.307206  
1 1 1 11  -12 17 o 71.820  2.5116 49867.63   3478.18   51428.47   4624.73   47835.14   5277.42   72.905  3.2932 70.276  3.9039 2.629730       5.107408  
1 1 1 11  -12 18 o 56.098  2.4654 30446.17   2664.44   34141.36   3746.22   26663.39   3790.36   59.372  3.2800 52.413  3.7699 6.958813       4.997023  
1 1 1 11  -12 19 o 61.756  3.5861 36950.70   4258.58   36950.70   4258.58   0.0000     0.0000    61.756  3.5861 ?       ?      0.000000       3.586142  
1 1 1 11  -12 20 o 93.881  3.0910 85197.74   5596.54   84297.43   7886.52   86111.04   7943.19   93.331  4.3878 94.333  4.3720 -1.001572      6.194142  
1 1 1 11  -12 21 o 29.564  2.3256 8491.91    1317.09   9523.12    1855.57   7444.82    1869.80   31.249  3.1162 27.533  3.6029 3.716692       4.763604  
1 1 1 11  -12 22 o 49.445  2.4135 23663.75   2297.72   22746.57   3231.31   24601.83   3267.94   48.410  3.4795 50.363  3.3795 -1.952148      4.850578  
1 1 1 11  -12 23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -12 24 o 14.584  2.4712 2110.90    671.183   2416.02    942.667   1797.17    955.862   15.528  3.2480 13.418  3.6101 2.110382       4.856208  
1 1 1 11  -12 25 o 19.109  2.3134 3577.68    836.375   3697.52    1174.79   3454.52    1191.01   19.302  3.2680 18.619  3.4389 0.6835346      4.744058  
1 1 1 11  -11 0  o 105.373 3.3297 107321.90  6767.34   109093.00  9573.22   105552.90  9567.71   106.188 4.6797 104.444 4.7559 1.744011       6.672213  
1 1 1 11  -11 1  o 188.138 5.1134 342037.19  18561.67  333528.69  26263.09  350529.00  26237.26  185.707 7.3374 190.395 7.1483 -4.688431      10.24385  
1 1 1 11  -11 2  o 80.630  2.8675 62855.70   4457.96   65471.15   6309.40   60248.36   6299.62   82.246  3.9842 78.881  4.1499 3.365234       5.752874  
1 1 1 11  -11 3  o 288.153 12.813 803349.81  71121.88  803349.81  71121.88  0.0000     0.0000    288.153 12.813 ?       ?      0.000000       12.81260  
1 1 1 11  -11 4  o 252.662 6.6103 616845.81  32226.66  628483.62  45570.43  605202.88  45580.32  254.953 9.2708 250.173 9.4512 4.779739       13.23909  
1 1 1 11  -11 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -11 6  o 229.855 6.0742 510519.69  26939.74  512157.59  38105.52  508883.00  38091.58  230.144 8.5886 229.405 8.6133 0.7388763      12.16355  
1 1 1 11  -11 7  o 169.297 4.6782 276968.41  15280.68  298053.81  21626.06  255945.09  21594.25  175.574 6.3887 162.661 6.8898 12.91263       9.396024  
1 1 1 11  -11 8  o 99.776  4.5596 96329.84   8762.70   96329.84   8762.70   0.0000     0.0000    99.776  4.5596 ?       ?      0.000000       4.559633  
1 1 1 11  -11 9  o 72.218  2.7113 50431.34   3774.73   55186.23   5356.19   45739.54   5320.53   75.509  3.6842 68.707  4.0275 6.802055       5.458361  
1 1 1 11  -11 10 o 135.793 4.0982 178216.30  10734.90  173623.91  15914.92  182049.91  14540.84  133.951 6.1688 137.198 5.4991 -3.247009      8.264015  
1 1 1 11  -11 11 o 82.757  2.7678 66205.49   4417.33   70496.50   6045.94   61291.95   6469.67   85.365  3.6760 79.559  4.2259 5.806206       5.601005  
1 1 1 11  -11 12 o 116.712 3.6227 131659.50  8155.47   133988.70  11850.16  129563.60  11241.10  117.681 5.2273 115.726 5.0419 1.955231       7.262554  
1 1 1 11  -11 13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -11 14 o 67.950  3.7255 44717.56   4870.12   44717.56   4870.12   0.0000     0.0000    67.950  3.7255 ?       ?      0.000000       3.725525  
1 1 1 11  -11 15 o 70.903  3.7880 48682.32   5168.12   48682.32   5168.12   0.0000     0.0000    70.903  3.7880 ?       ?      0.000000       3.788046  
1 1 1 11  -11 16 o 26.115  3.1864 6683.09    1573.73   6683.09    1573.73   0.0000     0.0000    26.115  3.1864 ?       ?      0.000000       3.186361  
1 1 1 11  -11 17 o 23.167  1.7629 5212.40    782.791   7232.19    1465.63   4406.28    925.916   27.221  2.8292 21.238  2.2938 5.982660       3.642278  
1 1 1 11  -11 18 o 77.338  3.9313 57903.34   5852.37   57903.34   5852.37   0.0000     0.0000    77.338  3.9313 ?       ?      0.000000       3.931312  
1 1 1 11  -11 19 o 38.375  2.2717 14269.75   1676.02   13951.67   2346.71   14600.91   2394.50   37.873  3.2396 38.751  3.2289 -0.8783798     4.573916  
1 1 1 11  -11 20 o 48.121  2.3807 22414.93   2205.61   19696.90   3115.82   25144.83   3122.61   45.020  3.6141 50.930  3.1908 -5.910149      4.821101  
1 1 1 11  -11 21 o 60.461  2.2871 35348.54   2665.65   34855.10   3451.77   36077.64   4195.80   60.006  2.9880 61.020  3.5762 -1.014233      4.660187  
1 1 1 11  -11 22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -11 23 o 17.995  1.7771 3157.38    609.520   2432.49    1077.08   3498.89    739.285   15.560  3.6480 18.924  2.0559 -3.363968      4.187450  
1 1 1 11  -11 24 o 37.812  2.2795 13855.87   1656.84   14402.77   2323.96   13290.55   2362.78   38.492  3.1539 36.948  3.3476 1.543499       4.599289  
1 1 1 11  -11 25 o 73.245  2.7277 51875.34   3851.65   49595.44   5417.25   54206.13   5477.37   71.559  3.9351 74.828  3.8028 -3.268845      5.472343  
1 1 1 11  -10 0  o 100.271 3.2222 97185.58   6231.53   100162.60  8835.47   94239.05   8790.13   101.748 4.5077 98.682  4.6253 3.066032       6.458495  
1 1 1 11  -10 1  o 121.319 3.6495 142249.70  8540.83   139556.41  12086.95  144935.50  12070.18  120.106 5.2235 122.408 5.1172 -2.301628      7.312386  
1 1 1 11  -10 2  o 184.173 5.0185 327775.19  17833.03  344491.31  25230.15  311086.59  25209.30  188.754 6.9332 179.342 7.2938 9.412201       10.06325  
1 1 1 11  -10 3  o 303.086 11.071 888201.31  64690.59  888201.31  64690.59  0.0000     0.0000    303.086 11.071 ?       ?      0.000000       11.07071  
1 1 1 11  -10 4  o 127.694 3.7717 157586.70  9291.08   170339.20  13135.96  144820.09  13143.19  132.719 5.1348 122.339 5.5777 10.38020       7.581285  
1 1 1 11  -10 5  o 83.170  2.9005 66875.06   4651.57   60680.86   6577.24   73073.30   6579.38   79.155  4.3190 86.903  3.9305 -7.747810      5.839718  
1 1 1 11  -10 6  o 144.190 6.4681 201160.80  17965.39  0.0000     0.0000    201160.80  17965.39  ?       ?      144.190 6.4681 0.000000       6.468130  
1 1 1 11  -10 7  o 84.731  2.9341 69407.39   4793.88   80174.35   6791.24   58714.15   6767.95   91.039  3.8716 77.847  4.5213 13.19188       5.952381  
1 1 1 11  -10 8  o 169.475 4.6841 277551.19  15316.02  273159.69  21675.67  281930.00  21644.63  168.060 6.6919 170.745 6.5763 -2.685333      9.382396  
1 1 1 11  -10 9  o 77.562  2.8048 58166.20   4194.42   56253.89   5947.04   60059.02   5916.67   76.219  4.0548 78.769  3.9016 -2.550423      5.627109  
1 1 1 11  -10 10 o 93.897  3.0589 85223.93   5539.37   79867.19   7759.05   90792.31   7910.85   90.838  4.4364 96.874  4.2387 -6.036591      6.135815  
1 1 1 11  -10 11 o 121.564 5.1535 142953.00  12071.23  142953.00  12071.23  0.0000     0.0000    121.564 5.1535 ?       ?      0.000000       5.153487  
1 1 1 11  -10 12 o 130.091 5.3988 163698.41  13534.13  163698.41  13534.13  0.0000     0.0000    130.091 5.3988 ?       ?      0.000000       5.398794  
1 1 1 11  -10 13 o 187.063 7.1786 338387.09  25885.27  0.0000     0.0000    338387.09  25885.27  ?       ?      187.063 7.1786 0.000000       7.178642  
1 1 1 11  -10 14 o 103.631 3.2636 103802.20  6523.32   108118.70  9226.08   99487.10   9224.65   105.719 4.5294 101.394 4.7239 4.324730       6.544548  
1 1 1 11  -10 15 o 213.405 5.6744 440063.41  23365.04  414766.91  33038.90  465372.91  33047.42  207.088 8.2778 219.394 7.8122 -12.30611      11.38216  
1 1 1 11  -10 16 o 148.904 4.2111 214269.70  12097.51  215066.09  17096.42  213471.00  17120.53  149.122 5.9485 148.566 5.9794 0.5561676      8.434320  
1 1 1 11  -10 17 o 82.436  2.8701 65698.56   4562.17   59095.64   6430.82   72388.70   6473.15   78.114  4.2793 86.496  3.8851 -8.382683      5.779795  
1 1 1 11  -10 18 o 107.665 3.3489 112038.10  6954.65   109241.20  9804.95   114870.10  9866.06   106.256 4.7905 108.968 4.6993 -2.712540      6.710639  
1 1 1 11  -10 19 o 42.449  2.3053 17450.93   1882.78   12764.93   2637.03   22323.60   2689.04   36.156  3.8351 47.994  2.9150 -11.83755      4.817141  
1 1 1 11  -10 20 o 72.778  2.5480 51206.80   3575.65   51073.16   4761.68   51379.60   5414.45   72.647  3.4034 72.843  3.8627 -0.1951904     5.148217  
1 1 1 11  -10 21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -10 22 o 52.171  2.0912 26323.89   2102.72   25075.61   2632.06   28525.97   3495.90   50.889  2.6877 54.249  3.3532 -3.360413      4.297462  
1 1 1 11  -10 23 o 62.099  2.5532 37300.02   3055.40   34262.51   4293.53   40416.48   4348.97   59.449  3.7590 64.602  3.4989 -5.152771      5.135427  
1 1 1 11  -10 24 o 75.458  2.6187 55047.13   3810.31   57043.57   5679.86   53413.45   5137.99   76.764  3.8435 74.288  3.5920 2.476440       5.260718  
1 1 1 11  -10 25 o 21.684  2.2715 4590.27    937.142   5119.43    1316.99   4047.50    1333.81   22.821  3.0657 20.177  3.5528 2.644573       4.692622  
1 1 1 11  -9  0  o 213.535 8.0683 440916.00  33212.29  440916.00  33212.29  0.0000     0.0000    213.535 8.0683 ?       ?      0.000000       8.068312  
1 1 1 11  -9  1  o 293.625 10.754 833621.38  60877.29  0.0000     0.0000    833621.38  60877.29  ?       ?      293.625 10.754 0.000000       10.75391  
1 1 1 11  -9  2  o 279.968 7.2687 757371.12  39266.87  702004.81  55542.81  812693.31  55520.68  269.419 10.696 289.940 9.9302 -20.52155      14.59520  
1 1 1 11  -9  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -9  4  o 122.962 3.7675 146132.20  8936.04   157752.70  12267.05  132993.80  13043.60  127.720 4.9829 117.216 5.7799 10.50340       7.631321  
1 1 1 11  -9  5  o 27.757  2.2135 7486.85    1176.70   5371.72    1667.83   9583.16    1660.40   23.279  3.8439 31.381  2.7681 -8.102249      4.736859  
1 1 1 11  -9  6  o 267.882 9.8737 693864.62  50992.54  0.0000     0.0000    693864.62  50992.54  ?       ?      267.882 9.8737 0.000000       9.873656  
1 1 1 11  -9  7  o 180.704 4.9349 315542.59  17205.70  359255.00  24339.18  271877.91  24325.88  192.775 6.5472 167.629 7.5336 25.14629       9.981011  
1 1 1 11  -9  8  o 151.383 4.2815 221464.20  12504.51  229740.50  17696.74  213211.50  17671.37  154.133 5.9564 148.467 6.1768 5.665710       8.580879  
1 1 1 11  -9  9  o 140.321 4.0387 190285.30  10933.15  196927.20  15479.01  183672.91  15444.67  142.697 5.6280 137.796 5.8169 4.901413       8.093831  
1 1 1 11  -9  10 o 34.754  1.7682 11693.11   1182.89   10731.52   1407.99   14000.17   2180.89   33.264  2.2042 37.959  2.9994 -4.694660      3.722181  
1 1 1 11  -9  11 o 273.906 7.1103 724930.19  37579.73  733790.38  53164.17  716082.19  53127.39  275.486 10.009 272.133 10.127 3.353149       14.23865  
1 1 1 11  -9  12 o 217.430 5.7741 456817.59  24224.02  454818.59  34270.75  458813.59  34245.14  216.875 8.1972 217.828 8.1550 -0.9533234     11.56279  
1 1 1 11  -9  13 o 97.199  3.1350 91321.50   5877.00   85972.69   8288.41   96729.88   8334.44   94.248  4.5674 99.994  4.3261 -5.746338      6.290971  
1 1 1 11  -9  14 o 116.205 4.9857 130630.60  11162.70  130630.60  11162.70  0.0000     0.0000    116.205 4.9857 ?       ?      0.000000       4.985721  
1 1 1 11  -9  15 o 136.783 3.9480 180810.80  10417.86  176107.41  14732.68  185514.50  14733.46  134.929 5.6665 138.498 5.5195 -3.569016      7.910380  
1 1 1 11  -9  16 o 69.611  2.6562 46858.45   3564.32   53886.18   5034.58   39796.37   5046.86   74.621  3.5034 64.067  4.1006 10.55399       5.393353  
1 1 1 11  -9  17 o 196.505 5.2811 373128.91  20023.03  343944.59  28293.13  402411.31  28340.60  188.571 7.7860 204.016 7.2044 -15.44534      10.60775  
1 1 1 11  -9  18 o 59.775  2.5134 34562.25   2894.97   32389.24   4069.95   36787.62   4118.69   57.800  3.6650 61.626  3.4748 -3.825489      5.050382  
1 1 1 11  -9  19 o 33.791  3.1709 11122.85   2045.07   11122.85   2045.07   0.0000     0.0000    33.791  3.1709 ?       ?      0.000000       3.170868  
1 1 1 11  -9  20 o 87.078  4.2176 73390.17   7071.55   0.0000     0.0000    73390.17   7071.55   ?       ?      87.078  4.2176 0.000000       4.217625  
1 1 1 11  -9  21 o 76.972  2.7863 57283.58   4135.01   57092.99   5820.50   57477.79   5875.47   76.793  3.9379 77.051  3.9618 -0.2578049     5.585967  
1 1 1 11  -9  22 o 70.312  2.6799 47806.40   3632.28   48703.61   5110.14   46890.21   5163.91   70.921  3.7443 69.578  3.8581 1.342812       5.376326  
1 1 1 11  -9  23 o 109.507 3.3954 115903.80  7172.01   117590.90  10108.89  114193.90  10176.96  110.251 4.7590 108.639 4.8630 1.611748       6.804169  
1 1 1 11  -9  24 o 57.731  2.4968 32242.08   2777.11   32270.63   3905.27   32212.88   3949.98   57.703  3.5213 57.648  3.5654 0.5456543E-01  5.011127  
1 1 1 11  -9  25 o 57.734  2.4989 32246.41   2779.61   31839.05   3910.26   32662.51   3952.01   57.312  3.5503 58.052  3.5419 -0.7397270     5.014976  
1 1 1 11  -8  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -8  1  o 246.915 9.1775 589512.81  43686.19  589512.81  43686.19  0.0000     0.0000    246.915 9.1775 ?       ?      0.000000       9.177490  
1 1 1 11  -8  2  o 159.689 4.4710 246429.00  13774.57  243065.80  19489.99  249785.41  19470.39  158.530 6.3791 160.713 6.2854 -2.183548      8.955379  
1 1 1 11  -8  3  f 79.674  2.6871 61365.63   4128.62   66971.25   5585.96   54616.52   6129.28   83.208  3.4839 75.088  4.2441 8.119965       5.490869  
1 1 1 11  -8  4  o 44.215  2.3332 18930.22   1985.27   15416.98   2805.66   22453.20   2809.54   39.787  3.6937 48.126  3.0385 -8.338974      4.782815  
1 1 1 11  -8  5  o 172.733 4.7543 288322.19  15844.51  309540.81  22403.59  267088.59  22411.47  178.926 6.4944 166.166 6.9996 12.75963       9.548330  
1 1 1 11  -8  6  o 168.111 4.6493 273101.09  15079.67  286609.09  21324.33  259589.30  21327.42  172.164 6.4249 163.823 6.7556 8.341354       9.322977  
1 1 1 11  -8  7  o 171.127 6.6843 283202.91  22047.83  283202.91  22047.83  0.0000     0.0000    171.127 6.6843 ?       ?      0.000000       6.684276  
1 1 1 11  -8  8  o 111.823 3.4473 120858.70  7435.81   128640.50  10522.79  113097.40  10508.87  115.325 4.7348 108.107 5.0475 7.218040       6.920646  
1 1 1 11  -8  9  o 24.902  2.2358 6035.86    1063.76   7733.62    1520.86   4409.77    1488.42   28.158  2.8354 21.047  3.8017 7.110477       4.742575  
1 1 1 11  -8  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -8  11 o 175.269 6.8036 297072.19  22985.05  0.0000     0.0000    297072.19  22985.05  ?       ?      175.269 6.8036 0.000000       6.803575  
1 1 1 11  -8  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -8  13 o 97.539  3.1551 91962.80   5935.43   89246.78   8406.52   94662.67   8381.48   96.031  4.5458 98.915  4.3986 -2.883865      6.325531  
1 1 1 11  -8  14 o 143.035 4.0864 197713.50  11276.33  197518.00  15959.29  197908.50  15935.02  142.905 5.7948 143.047 5.7802 -0.1420135     8.184745  
1 1 1 11  -8  15 o 86.603  4.1800 72589.82   6970.42   72589.82   6970.42   0.0000     0.0000    86.603  4.1800 ?       ?      0.000000       4.180042  
1 1 1 11  -8  16 o 82.649  2.8767 66039.49   4584.62   71387.14   6481.99   60686.42   6485.29   85.893  3.9180 79.162  4.2578 6.730858       5.786135  
1 1 1 11  -8  17 o 56.814  2.1205 31211.95   2322.51   33653.88   2945.31   27197.11   3776.57   58.979  2.5922 52.941  3.7174 6.038010       4.531970  
1 1 1 11  -8  18 o 70.147  3.7749 47651.05   5094.95   47651.05   5094.95   0.0000     0.0000    70.147  3.7749 ?       ?      0.000000       3.774895  
1 1 1 11  -8  19 o 73.256  3.8834 51963.92   5474.27   0.0000     0.0000    51963.92   5474.27   ?       ?      73.256  3.8834 0.000000       3.883369  
1 1 1 11  -8  20 f 94.380  3.0998 86104.23   5642.31   88312.52   7951.67   83864.83   8007.50   95.536  4.3210 93.087  4.4673 2.448776       6.215149  
1 1 1 11  -8  21 o 41.283  2.2969 16507.45   1824.02   15223.44   2562.95   17825.28   2596.48   39.561  3.3872 42.849  3.1600 -3.287682      4.632291  
1 1 1 11  -8  22 o 101.129 3.2290 98853.84   6298.18   95925.44   8878.71   101819.80  8935.51   99.563  4.6303 102.588 4.5213 -3.024651      6.471646  
1 1 1 11  -8  23 o 23.653  2.2512 5450.98    1015.92   5227.24    1427.60   5680.52    1446.02   23.033  3.3040 24.044  3.1930 -1.011488      4.594701  
1 1 1 11  -8  24 o 51.348  2.4175 25515.88   2390.61   25160.02   3364.81   25878.61   3397.08   50.929  3.4413 51.656  3.4247 -0.7265511     4.854977  
1 1 1 11  -8  25 o 51.707  2.0513 25856.87   2044.26   26340.69   2553.55   24993.42   3411.32   52.167  2.5423 50.755  3.5017 1.411976       4.327270  
1 1 1 11  -7  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -7  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -7  2  f 79.906  2.7469 61726.16   4232.60   54644.79   5729.13   70235.80   6280.37   75.123  3.9630 85.200  3.8267 -10.07776      5.509005  
1 1 1 11  -7  3  o 164.303 6.4806 261074.70  20522.87  261074.70  20522.87  0.0000     0.0000    164.303 6.4806 ?       ?      0.000000       6.480614  
1 1 1 11  -7  4  o 95.708  3.0759 88541.81   5677.98   92614.97   8031.59   84472.13   8028.15   97.843  4.2607 93.425  4.4625 4.418152       6.169935  
1 1 1 11  -7  5  o 157.217 6.2443 239048.59  18921.38  239048.59  18921.38  0.0000     0.0000    157.217 6.2443 ?       ?      0.000000       6.244346  
1 1 1 11  -7  6  o 155.181 6.1766 232898.30  18473.53  232898.30  18473.53  0.0000     0.0000    155.181 6.1766 ?       ?      0.000000       6.176594  
1 1 1 11  -7  7  o 58.752  3.5631 33453.18   4023.79   33453.18   4023.79   0.0000     0.0000    58.752  3.5631 ?       ?      0.000000       3.563121  
1 1 1 11  -7  8  o 239.750 6.3051 555413.31  29167.93  544862.69  41249.92  565963.62  41249.45  237.373 9.0147 241.938 8.8433 -4.565567      12.62813  
1 1 1 11  -7  9  o 42.538  2.3196 17524.41   1898.33   16040.63   2696.30   18982.80   2673.14   40.610  3.4713 44.226  3.1504 -3.616638      4.687716  
1 1 1 11  -7  10 o 219.458 5.8274 465383.31  24675.89  471460.00  34919.58  459322.41  34874.43  220.812 8.2030 217.944 8.3010 2.868591       11.67025  
1 1 1 11  -7  11 o 222.913 8.3744 480487.91  35986.99  480487.91  35986.99  0.0000     0.0000    222.913 8.3744 ?       ?      0.000000       8.374399  
1 1 1 11  -7  12 o 357.802 9.1294 1236995.00 63031.81  1284249.00 89170.01  1189805.00 89110.91  364.470 12.688 350.777 13.178 13.69247       18.29309  
1 1 1 11  -7  13 o 37.413  3.2569 13618.11   2329.76   13618.11   2329.76   0.0000     0.0000    37.413  3.2569 ?       ?      0.000000       3.256922  
1 1 1 11  -7  14 o 320.148 8.2287 990348.19  50833.67  940596.50  71914.76  1040031.00 71864.60  311.876 11.962 327.992 11.363 -16.11514      16.49861  
1 1 1 11  -7  15 o 77.802  2.7968 58524.90   4195.42   58130.41   5948.27   58915.43   5918.27   77.487  3.9884 78.012  3.9411 -0.5252304     5.607066  
1 1 1 11  -7  16 o 83.636  2.8990 67624.69   4675.41   65674.38   6618.53   69567.35   6605.55   82.365  4.1745 84.783  4.0460 -2.418343      5.813513  
1 1 1 11  -7  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -7  18 o 50.657  2.0253 24818.67   1977.36   24613.04   2457.06   25196.65   3331.19   50.424  2.5313 50.969  3.4038 -0.5450325     4.241824  
1 1 1 11  -7  19 o 106.003 4.7034 108714.90  9604.50   108714.90  9604.50   0.0000     0.0000    106.003 4.7034 ?       ?      0.000000       4.703384  
1 1 1 11  -7  20 o 124.440 5.2342 149791.59  12550.85  149791.59  12550.85  0.0000     0.0000    124.440 5.2342 ?       ?      0.000000       5.234247  
1 1 1 11  -7  21 o 7.6032  2.4672 538.317    414.269   496.527    586.387   579.959    585.344   8.0011  2.9197 8.3134  2.9310 -0.3122482     4.137088  
1 1 1 11  -7  22 o 71.625  2.7073 49607.89   3738.06   47800.15   5270.79   51437.24   5302.20   70.250  3.9004 72.888  3.7797 -2.637955      5.431304  
1 1 1 11  -7  23 o 63.168  2.5806 38594.46   3141.49   38457.70   4429.40   38732.88   4456.18   63.003  3.6561 63.228  3.6651 -0.2252388     5.176913  
1 1 1 11  -7  24 o 58.170  2.5115 32734.42   2814.69   33906.21   3972.87   31553.50   3988.31   59.154  3.4932 57.048  3.6390 2.105743       5.044346  
1 1 1 11  -6  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -6  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -6  2  o 293.865 10.762 834982.12  60970.92  834982.12  60970.92  0.0000     0.0000    293.865 10.762 ?       ?      0.000000       10.76166  
1 1 1 11  -6  3  o 142.166 5.7852 195483.91  15850.29  0.0000     0.0000    195483.91  15850.29  ?       ?      142.166 5.7852 0.000000       5.785214  
1 1 1 11  -6  4  o 133.561 3.9001 172395.50  10048.92  172508.30  14228.27  172283.20  14194.43  133.547 5.5288 133.460 5.5192 0.8689880E-01  7.812104  
1 1 1 11  -6  5  o 225.716 5.9778 492298.50  26034.65  464833.69  36824.70  519744.91  36812.41  219.233 8.7150 231.858 8.2344 -12.62465      11.98990  
1 1 1 11  -6  6  o 134.692 5.5513 175476.50  14409.03  175476.50  14409.03  0.0000     0.0000    134.692 5.5513 ?       ?      0.000000       5.551312  
1 1 1 11  -6  7  o 131.270 5.4453 166678.41  13774.38  166678.41  13774.38  0.0000     0.0000    131.270 5.4453 ?       ?      0.000000       5.445275  
1 1 1 11  -6  8  o 211.628 7.9963 433079.31  32622.02  433079.31  32622.02  0.0000     0.0000    211.628 7.9963 ?       ?      0.000000       7.996299  
1 1 1 11  -6  9  o 220.159 5.8452 468357.31  24830.09  475036.00  35119.33  461681.81  35110.78  221.649 8.2187 218.502 8.3359 3.146484       11.70617  
1 1 1 11  -6  10 o 171.457 6.6899 284297.50  22109.25  0.0000     0.0000    284297.50  22109.25  ?       ?      171.457 6.6899 0.000000       6.689939  
1 1 1 11  -6  11 o 148.509 4.2164 213135.30  12080.40  212969.00  17115.08  213300.41  17053.62  148.390 5.9846 148.507 5.9583 -0.1166534     8.444933  
1 1 1 11  -6  12 o 336.404 8.6153 1093467.00 55924.65  1108456.00 79125.53  1078505.00 79053.31  338.596 12.120 333.978 12.278 4.617462       17.25212  
1 1 1 11  -6  13 o 187.413 7.1936 339653.59  25987.62  0.0000     0.0000    339653.59  25987.62  ?       ?      187.413 7.1936 0.000000       7.193585  
1 1 1 11  -6  14 o 179.202 4.8957 310319.41  16926.95  314422.19  23974.89  306241.50  23901.92  180.318 6.8975 177.951 6.9686 2.367462       9.804898  
1 1 1 11  -6  15 o 144.140 4.1133 200780.70  11438.26  209037.59  16209.72  192591.80  16142.77  147.023 5.7199 141.103 5.9372 5.919983       8.244304  
1 1 1 11  -6  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -6  17 o 123.789 3.6865 148098.70  8803.18   157299.20  12459.46  138927.41  12439.71  127.532 5.0689 119.827 5.3894 7.705276       7.398594  
1 1 1 11  -6  18 o 78.626  2.8240 59771.35   4281.12   59092.00   6052.21   60451.69   6056.62   78.125  4.0250 79.023  3.9815 -0.8982620     5.661516  
1 1 1 11  -6  19 o 121.858 3.6521 143516.09  8585.05   153149.00  12136.00  133867.00  12146.19  125.839 5.0038 117.621 5.3613 8.217346       7.333556  
1 1 1 11  -6  20 o 140.999 4.0567 192126.91  11034.72  201973.09  15600.81  182268.91  15610.10  144.518 5.6004 137.264 5.9025 7.254166       8.136592  
1 1 1 11  -6  21 o 53.298  2.4448 27487.55   2509.71   30755.42   3548.89   24218.29   3549.65   56.341  3.2758 49.944  3.7067 6.397961       4.946709  
1 1 1 11  -6  22 f 41.971  2.3228 17061.73   1875.42   16539.16   2654.38   17582.62   2650.12   41.250  3.3612 42.548  3.2498 -1.298351      4.675323  
1 1 1 11  -6  23 o 51.938  2.4367 26104.70   2437.21   26287.42   3446.54   25921.94   3446.93   52.062  3.4473 51.696  3.4727 0.3664818      4.893265  
1 1 1 11  -6  24 o 83.360  2.9156 67181.52   4686.50   69167.31   6633.86   65203.08   6621.58   84.537  4.0754 82.067  4.1918 2.469971       5.846407  
1 1 1 11  -5  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -5  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -5  2  o 168.074 6.5984 273192.50  21376.03  273192.50  21376.03  0.0000     0.0000    168.074 6.5984 ?       ?      0.000000       6.598449  
1 1 1 11  -5  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -5  4  o 92.206  3.0726 82186.34   5463.69   88174.84   7746.04   76256.92   7707.74   95.466  4.2118 88.752  4.5118 6.714081       6.172143  
1 1 1 11  -5  5  o 159.539 6.3192 246157.09  19431.10  0.0000     0.0000    246157.09  19431.10  ?       ?      159.539 6.3192 0.000000       6.319194  
1 1 1 11  -5  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -5  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -5  8  o 339.143 12.300 1112079.00 80426.48  1112079.00 80426.48  0.0000     0.0000    339.143 12.300 ?       ?      0.000000       12.30004  
1 1 1 11  -5  9  o 154.039 6.1468 229484.91  18248.97  0.0000     0.0000    229484.91  18248.97  ?       ?      154.039 6.1468 0.000000       6.146813  
1 1 1 11  -5  10 o 234.295 6.1757 530429.62  27919.24  536814.38  39495.91  524052.81  39471.65  235.622 8.6946 232.797 8.7955 2.825211       12.36758  
1 1 1 11  -5  11 o 134.820 3.9166 175660.80  10186.67  189515.59  14433.06  161908.80  14379.35  139.993 5.3484 129.361 5.7703 10.63174       7.867773  
1 1 1 11  -5  12 o 31.055  2.2385 9360.79    1333.53   9810.46    1906.43   8929.99    1866.02   31.718  3.1541 30.237  3.2464 1.481274       4.526247  
1 1 1 11  -5  13 o 91.285  3.0461 80552.91   5362.54   83359.91   7619.82   77798.39   7548.24   92.816  4.2624 89.654  4.3728 3.161690       6.106501  
1 1 1 11  -5  14 o 83.693  4.1479 67802.55   6683.28   67802.55   6683.28   0.0000     0.0000    83.693  4.1479 ?       ?      0.000000       4.147866  
1 1 1 11  -5  15 o 123.216 5.1896 146861.09  12321.45  0.0000     0.0000    146861.09  12321.45  ?       ?      123.216 5.1896 0.000000       5.189636  
1 1 1 11  -5  16 o 77.964  2.8156 58769.84   4232.39   53120.86   6013.16   64316.07   5958.22   74.050  4.2223 81.525  3.7948 -7.474358      5.677005  
1 1 1 11  -5  17 o 93.786  3.0954 85025.58   5598.77   93704.34   7939.09   76439.05   7896.79   98.421  4.1865 88.853  4.6179 9.567940       6.233068  
1 1 1 11  -5  18 o 44.517  2.3506 19189.72   2013.68   15868.13   2852.08   22491.35   2843.50   40.369  3.6994 48.164  3.0730 -7.795437      4.809304  
1 1 1 11  -5  19 f 70.153  2.6929 47591.98   3641.55   50534.72   5158.06   44667.71   5141.84   72.248  3.7093 67.900  3.9381 4.347916       5.409949  
1 1 1 11  -5  20 o 66.047  2.6287 42188.66   3346.27   48043.49   4743.45   36388.33   4721.32   70.450  3.4974 61.256  4.0131 9.193951       5.323217  
1 1 1 11  -5  21 o 62.012  2.5709 37196.25   3072.21   38680.24   4355.78   35727.19   4333.82   63.190  3.5840 60.714  3.7139 2.475887       5.161276  
1 1 1 11  -5  22 o 64.492  2.6097 40227.69   3243.61   42973.42   4599.37   37510.93   4575.04   66.615  3.5884 62.210  3.8266 4.404995       5.245922  
1 1 1 11  -5  23 o 8.4305  2.5724 687.118    457.023   469.564    650.763   898.840    641.982   8.1477  3.0569 9.7228  3.0626 -1.575143      4.327142  
1 1 1 11  -5  24 o 67.157  2.6534 43616.98   3434.50   47042.72   4877.45   40247.77   4837.04   69.704  3.6359 64.443  3.9050 5.260864       5.335589  
1 1 1 11  -4  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -4  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -4  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -4  3  o 190.859 7.3310 352260.81  26970.87  352260.81  26970.87  0.0000     0.0000    190.859 7.3310 ?       ?      0.000000       7.330967  
1 1 1 11  -4  4  o 48.797  2.3962 23048.03   2251.17   21029.91   3197.50   25031.53   3169.95   46.530  3.5860 50.811  3.2475 -4.281120      4.837895  
1 1 1 11  -4  5  o 169.489 6.6332 277809.31  21669.90  0.0000     0.0000    277809.31  21669.90  ?       ?      169.489 6.6332 0.000000       6.633236  
1 1 1 11  -4  6  o 289.609 10.619 810975.38  59293.08  810975.38  59293.08  0.0000     0.0000    289.609 10.619 ?       ?      0.000000       10.61935  
1 1 1 11  -4  7  o 39.954  1.6851 15441.60   1297.30   16574.89   1542.94   12707.82   2396.41   41.386  1.9359 36.110  3.4794 5.275635       3.981702  
1 1 1 11  -4  8  o 71.896  2.7133 49983.32   3760.49   43247.80   5323.12   56693.60   5313.15   66.795  4.1470 76.540  3.6046 -9.744148      5.494640  
1 1 1 11  -4  9  o 172.982 4.7620 289156.41  15893.12  300747.91  22477.04  277566.50  22475.49  176.359 6.6112 169.405 6.8843 6.953873       9.544735  
1 1 1 11  -4  10 o 305.646 7.8757 902662.69  46448.88  921474.31  65698.36  883862.19  65678.91  308.720 11.037 302.337 11.268 6.382935       15.77337  
1 1 1 11  -4  11 o 114.823 3.5038 127427.10  7760.57   129749.60  10997.15  125123.00  10953.19  115.814 4.9282 113.723 4.9995 2.090500       7.020071  
1 1 1 11  -4  12 o 50.711  2.4058 24887.54   2349.40   26666.30   3344.87   23155.46   3300.67   52.446  3.3195 48.843  3.5229 3.603378       4.840430  
1 1 1 11  -4  13 o 90.076  4.3090 78526.16   7473.98   78526.16   7473.98   0.0000     0.0000    90.076  4.3090 ?       ?      0.000000       4.308962  
1 1 1 11  -4  14 o 35.520  3.1883 12280.96   2163.86   0.0000     0.0000    12280.96   2163.86   ?       ?      35.520  3.1883 0.000000       3.188344  
1 1 1 11  -4  15 o 56.137  2.4773 30489.14   2679.14   30757.84   3823.12   30229.85   3755.54   56.328  3.5323 55.843  3.5000 0.4854431      4.972606  
1 1 1 11  -4  16 o 95.026  3.1161 87287.19   5710.82   95332.16   8116.44   79399.34   8036.78   99.271  4.2434 90.562  4.6104 8.709129       6.265958  
1 1 1 11  -4  17 o 55.807  2.4805 30132.94   2666.66   34649.28   3793.46   25720.98   3749.37   59.812  3.2969 51.471  3.7987 8.340816       5.029851  
1 1 1 11  -4  18 f 70.853  2.7087 48546.02   3699.54   48112.45   5250.54   48973.50   5213.52   70.481  3.8723 71.115  3.8101 -0.6331482     5.432444  
1 1 1 11  -4  19 o 56.390  2.4983 30764.69   2713.93   28517.16   3853.49   32976.62   3822.85   54.218  3.7025 58.340  3.4079 -4.121670      5.032141  
1 1 1 11  -4  20 o 34.885  2.2728 11800.63   1522.82   12908.01   2167.76   10721.72   2139.70   36.429  3.1110 33.149  3.3900 3.280178       4.601153  
1 1 1 11  -4  21 o 109.043 3.3986 114925.90  7148.16   127328.20  10137.96  102664.20  10080.33  114.740 4.5844 102.987 5.0840 11.75366       6.845721  
1 1 1 11  -4  22 f 68.092  2.6686 44839.05   3502.44   49754.22   4977.72   40019.58   4929.02   71.691  3.6069 64.254  3.9919 7.437286       5.380057  
1 1 1 11  -4  23 o 58.989  2.5356 33661.88   2881.80   36840.27   4102.50   30565.86   4048.99   61.671  3.4585 56.137  3.7564 5.533932       5.106047  
1 1 1 11  -3  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -3  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -3  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -3  3  o 126.169 5.3181 153984.59  12928.87  153984.59  12928.87  0.0000     0.0000    126.169 5.3181 ?       ?      0.000000       5.318051  
1 1 1 11  -3  4  o 139.576 5.7205 188430.70  15387.11  188430.70  15387.11  0.0000     0.0000    139.576 5.7205 ?       ?      0.000000       5.720543  
1 1 1 11  -3  5  o 80.045  2.7434 61940.32   4234.54   56205.91   5745.10   68761.31   6265.81   76.193  3.9175 84.298  3.8591 -8.104576      5.499035  
1 1 1 11  -3  6  o 108.774 3.4284 114361.10  7192.94   107332.30  10307.44  121033.20  10042.43  105.308 5.0833 111.860 4.6589 -6.552650      6.895321  
1 1 1 11  -3  7  o 212.055 5.6537 434515.69  23132.74  460216.50  32752.05  408931.91  32677.34  218.175 7.7858 205.625 8.2456 12.54953       11.34054  
1 1 1 11  -3  8  o 202.743 5.4467 397195.19  21306.50  387618.91  30156.96  406739.81  30106.99  200.204 7.8149 205.097 7.6144 -4.893402      10.91102  
1 1 1 11  -3  9  o 148.041 4.2110 211795.50  12026.98  220009.50  17022.30  203607.50  16995.16  150.832 5.8549 145.083 6.0791 5.749298       8.440143  
1 1 1 11  -3  10 o 333.589 8.5510 1075245.00 55042.61  1089396.00 77858.59  1061106.00 77825.42  335.671 12.030 331.273 12.186 4.398590       17.12336  
1 1 1 11  -3  11 o 123.713 3.6892 147917.09  8804.18   145113.59  12472.61  150701.20  12429.49  122.476 5.2857 124.821 5.1675 -2.344925      7.391960  
1 1 1 11  -3  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -3  13 o 118.992 3.5888 136845.80  8237.58   140087.80  11686.46  133644.30  11613.28  120.343 5.0396 117.534 5.1287 2.809059       7.190368  
1 1 1 11  -3  14 o 72.711  2.7264 51122.29   3821.60   47640.35   5440.88   54512.79   5368.96   70.125  4.0347 75.044  3.7162 -4.919739      5.485292  
1 1 1 11  -3  15 o 99.579  3.2102 95848.64   6165.39   88801.95   8763.54   102754.40  8675.48   95.781  4.7526 103.065 4.3686 -7.284302      6.455354  
1 1 1 11  -3  16 o 40.607  2.3103 15973.54   1804.30   13797.75   2572.01   18081.83   2531.80   37.631  3.5823 43.165  3.0569 -5.534355      4.709312  
1 1 1 11  -3  17 o 149.192 4.2324 215099.80  12182.02  233510.59  17264.54  196844.20  17191.63  155.402 5.7627 142.641 6.2561 12.76051       8.505678  
1 1 1 11  -3  18 o 65.216  2.6259 41135.21   3300.49   37759.62   4687.30   44454.65   4648.15   62.411  3.9085 67.758  3.5647 -5.346279      5.289969  
1 1 1 11  -3  19 o 117.469 3.5673 133367.41  8083.44   146056.41  11464.38  120822.00  11399.31  122.892 4.8400 111.734 5.2979 11.15805       7.175883  
1 1 1 11  -3  20 o 89.482  3.0297 77404.91   5228.10   80758.58   7425.66   74108.45   7362.06   91.355  4.2204 87.497  4.3707 3.857895       6.075745  
1 1 1 11  -3  21 o 14.330  2.4284 2038.06    648.073   2629.41    928.315   1475.86    905.152   16.234  3.0734 12.263  3.5921 3.971712       4.727532  
1 1 1 11  -3  22 o 32.819  2.2667 10449.84   1427.79   11714.28   2040.16   9236.07    1998.87   34.694  3.0768 30.737  3.4255 3.957045       4.604441  
1 1 1 11  -3  23 f 27.295  2.2798 7244.33    1190.77   7615.69    1681.15   6870.43    1686.87   27.904  3.1762 26.460  3.3781 1.443789       4.636777  
1 1 1 11  -2  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -2  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -2  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -2  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -2  4  o 130.408 5.4484 164501.09  13691.36  164501.09  13691.36  0.0000     0.0000    130.408 5.4484 ?       ?      0.000000       5.448397  
1 1 1 11  -2  5  o 209.467 7.9444 424282.81  32078.95  424282.81  32078.95  0.0000     0.0000    209.467 7.9444 ?       ?      0.000000       7.944426  
1 1 1 11  -2  6  o 44.835  2.3519 19463.52   2029.25   19522.64   2891.82   19406.17   2848.27   44.838  3.3641 44.707  3.3227 0.1316071      4.728386  
1 1 1 11  -2  7  o 160.323 4.4875 248387.91  13880.44  246805.80  19676.41  249955.20  19583.74  159.746 6.3909 160.767 6.3200 -1.020447      8.988115  
1 1 1 11  -2  8  o 215.004 5.7321 446686.19  23779.36  447367.69  33674.34  446008.31  33584.02  215.091 8.1213 214.764 8.1119 0.3271484      11.47862  
1 1 1 11  -2  9  o 215.316 5.7364 447980.00  23831.72  459813.09  33737.77  436195.41  33668.63  218.070 8.0247 212.381 8.2244 5.689697       11.49072  
1 1 1 11  -2  10 o 110.883 4.8822 118951.80  10429.13  118951.80  10429.13  0.0000     0.0000    110.883 4.8822 ?       ?      0.000000       4.882243  
1 1 1 11  -2  11 o 200.331 7.6205 388081.09  29428.55  0.0000     0.0000    388081.09  29428.55  ?       ?      200.331 7.6205 0.000000       7.620516  
1 1 1 11  -2  12 o 37.369  2.2769 13533.92   1635.37   13870.23   2333.61   13209.36   2292.47   37.762  3.2309 36.843  3.2554 0.9195023      4.586595  
1 1 1 11  -2  13 o 181.138 4.9375 317061.00  17256.00  336572.50  24450.00  297696.81  24357.61  186.574 6.7971 175.437 7.2046 11.13710       9.904881  
1 1 1 11  -2  14 o 100.036 4.5779 96833.10   8820.75   96833.10   8820.75   0.0000     0.0000    100.036 4.5779 ?       ?      0.000000       4.577946  
1 1 1 11  -2  15 o 161.865 4.5097 253186.91  14083.21  258199.80  19970.68  248227.91  19863.09  163.400 6.3407 160.205 6.4332 3.194931       9.032728  
1 1 1 11  -2  16 o 55.945  2.4872 30282.00   2680.54   25554.10   3817.14   34881.88   3765.11   51.297  3.8820 60.015  3.2608 -8.718212      5.069767  
1 1 1 11  -2  17 o 78.023  2.8271 58859.19   4252.83   56653.04   6041.08   61026.80   5988.08   76.487  4.1048 79.402  3.9171 -2.915283      5.673908  
1 1 1 11  -2  18 o 89.945  3.0336 78207.02   5261.96   88722.19   7470.95   67855.81   7412.48   95.770  4.0485 83.702  4.6033 12.06739       6.130352  
1 1 1 11  -2  19 o 25.072  2.2415 6118.14    1073.85   6293.15    1532.24   5949.20    1505.42   25.327  3.2042 24.609  3.2468 0.7186031      4.561625  
1 1 1 11  -2  20 o 33.976  2.2706 11196.63   1481.30   10567.93   2112.85   11804.39   2077.36   32.910  3.3720 34.824  3.1219 -1.914452      4.595330  
1 1 1 11  -2  21 o 65.435  2.6309 41411.34   3317.79   42745.09   4722.27   40111.17   4662.44   66.431  3.6954 64.341  3.7688 2.090050       5.278238  
1 1 1 11  -2  22 o 74.165  2.7771 53186.91   3970.61   51266.93   5646.57   55064.93   5584.52   72.753  4.0347 75.418  3.8470 -2.664543      5.574744  
1 1 1 11  -1  0  o 120.246 5.1296 139871.20  11884.63  0.0000     0.0000    139871.20  11884.63  ?       ?      120.246 5.1296 0.000000       5.129623  
1 1 1 11  -1  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -1  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -1  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -1  4  o 94.224  4.4377 85917.71   8052.35   85917.71   8052.35   0.0000     0.0000    94.224  4.4377 ?       ?      0.000000       4.437667  
1 1 1 11  -1  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  -1  6  o 199.712 5.3785 385409.59  20725.24  387262.69  29350.99  383566.91  29269.01  200.119 7.6084 199.160 7.6239 0.9591522      10.77091  
1 1 1 11  -1  7  o 184.592 5.0375 329265.81  17941.05  320279.91  25424.05  338179.19  25321.21  181.979 7.2488 187.011 7.0236 -5.032394      10.09334  
1 1 1 11  -1  8  o 108.925 3.4078 114678.70  7159.77   109004.50  10172.07  120250.10  10079.47  106.132 4.9767 111.496 4.6916 -5.364105      6.839523  
1 1 1 11  -1  9  f 111.113 4.9113 119448.40  10512.85  119448.40  10512.85  0.0000     0.0000    111.113 4.9113 ?       ?      0.000000       4.911326  
1 1 1 11  -1  10 o 96.989  4.4732 91026.19   8355.93   0.0000     0.0000    91026.19   8355.93   ?       ?      96.989  4.4732 0.000000       4.473156  
1 1 1 11  -1  11 o 87.093  2.9812 73329.14   5006.79   76921.66   7136.26   69846.42   7026.35   89.157  4.1561 84.941  4.2973 4.215561       5.978284  
1 1 1 11  -1  12 o 52.846  2.4454 27024.07   2488.97   27875.02   3560.43   26210.75   3480.80   53.618  3.4569 51.983  3.4874 1.634148       4.910420  
1 1 1 11  -1  13 o 108.811 3.3858 114437.00  7106.12   121554.80  10109.40  107485.10  9990.81   112.101 4.6800 105.390 4.9223 6.710220       6.792022  
1 1 1 11  -1  14 o 132.207 3.8590 168919.91  9842.19   183242.59  13985.89  154868.20  13852.97  137.656 5.2707 126.515 5.6843 11.14061       7.751904  
1 1 1 11  -1  15 o 132.937 3.8857 170789.09  9965.01   172157.30  14155.17  169444.80  14030.95  133.411 5.5059 132.355 5.5013 1.056778       7.783253  
1 1 1 11  -1  16 o 40.745  2.3135 16082.01   1812.96   16299.71   2588.88   15872.51   2539.64   40.953  3.3014 40.411  3.2825 0.5422287      4.655484  
1 1 1 11  -1  17 o 73.314  2.7525 51974.13   3890.26   50482.93   5532.68   53432.35   5471.16   72.196  3.9836 74.289  3.8264 -2.093559      5.523640  
1 1 1 11  -1  18 o 22.454  2.2562 4917.37    965.118   3970.61    1375.50   5835.44    1354.51   19.959  3.7049 24.408  2.9322 -4.448725      4.724874  
1 1 1 11  -1  19 o 49.128  2.4106 23361.88   2280.10   22332.21   3250.48   24359.34   3199.24   47.961  3.5342 50.116  3.3243 -2.155159      4.851943  
1 1 1 11  -1  20 o 23.453  2.2457 5359.80    1004.71   7023.35    1439.05   3777.76    1403.36   26.822  2.8203 19.436  3.8748 7.385239       4.792497  
1 1 1 11  -1  21 o 60.645  2.5724 35576.54   3005.85   33705.82   4273.41   37408.38   4228.77   58.961  3.7728 62.141  3.5384 -3.180431      5.172424  
1 1 1 11  -1  22 o 74.434  2.7781 53572.48   3986.42   57755.83   5685.94   49528.27   5590.57   77.244  3.8235 71.503  4.0653 5.741074       5.580831  
1 1 1 11  0   0  o 293.078 10.732 830518.88  60639.79  0.0000     0.0000    830518.88  60639.79  ?       ?      293.078 10.732 0.000000       10.73193  
1 1 1 11  0   1  o 78.623  3.9986 59843.52   6051.44   0.0000     0.0000    59843.52   6051.44   ?       ?      78.623  3.9986 0.000000       3.998616  
1 1 1 11  0   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  0   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  0   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  0   5  o 206.192 7.8471 411122.91  31189.94  411122.91  31189.94  0.0000     0.0000    206.192 7.8471 ?       ?      0.000000       7.847051  
1 1 1 11  0   6  o 117.192 3.5726 132738.91  8076.06   128123.70  11464.35  137285.50  11378.68  115.074 5.1720 119.134 4.9565 -4.060471      7.163515  
1 1 1 11  0   7  o 128.706 3.8156 160096.41  9473.49   147203.91  13445.04  172808.30  13350.54  123.340 5.6596 133.677 5.1813 -10.33718      7.673134  
1 1 1 11  0   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  0   9  o 123.508 3.7039 147428.30  8824.68   148216.70  12535.79  146653.91  12424.91  123.782 5.2560 123.127 5.2372 0.6546936      7.419842  
1 1 1 11  0   10 o 112.858 3.4869 123105.70  7590.56   123306.50  10799.10  122909.60  10671.39  112.895 4.9653 112.715 4.9142 0.1799545      6.985999  
1 1 1 11  0   11 o 150.590 4.2793 219150.91  12432.39  216696.50  17666.05  221559.30  17499.23  149.680 6.1244 151.358 5.9985 -1.677994      8.572695  
1 1 1 11  0   12 o 98.648  3.1986 94065.30   6085.59   98798.78   8684.96   89499.46   8529.78   101.054 4.4612 96.164  4.6064 4.889885       6.412606  
1 1 1 11  0   13 o 36.197  2.2850 12701.66   1589.16   13658.20   2285.50   11806.34   2211.16   37.474  3.1883 34.808  3.3299 2.666004       4.610156  
1 1 1 11  0   14 o 44.822  2.3608 19453.01   2036.30   16842.84   2933.63   21879.91   2828.76   41.601  3.6897 47.501  3.1006 -5.899410      4.819514  
1 1 1 11  0   15 o 177.816 4.8629 305539.91  16683.73  325446.59  23686.79  285941.00  23502.99  183.464 6.6966 171.937 7.0935 11.52715       9.755088  
1 1 1 11  0   16 o 77.602  2.8288 58226.87   4232.29   58775.19   6046.45   57700.16   5926.09   77.914  4.0321 77.199  3.9884 0.7154846      5.671487  
1 1 1 11  0   17 o 73.506  2.7625 52246.38   3914.50   53587.23   5585.22   50951.84   5487.93   74.393  3.9012 72.534  3.9324 1.859222       5.539259  
1 1 1 11  0   18 o 8.3136  2.4688 675.372    425.135   887.922    613.829   479.416    589.379   9.6249  2.9892 7.9493  2.9229 1.675679       4.180779  
1 1 1 11  0   19 o 51.009  2.4382 25181.64   2394.92   29863.62   3438.27   20769.28   3337.81   55.519  3.2206 46.224  3.7718 9.294792       4.959723  
1 1 1 11  0   20 o 39.755  2.3655 15314.67   1807.89   14969.01   2606.86   15634.96   2509.39   39.219  3.4779 40.106  3.2682 -0.8872604     4.772483  
1 1 1 11  0   21 o 25.127  2.3645 6150.33    1133.91   5695.47    1654.66   6553.07    1556.96   24.009  3.6863 25.856  3.1854 -1.846666      4.871915  
1 1 1 11  1   0  o 179.945 6.9735 313135.00  24187.73  0.0000     0.0000    313135.00  24187.73  ?       ?      179.945 6.9735 0.000000       6.973457  
1 1 1 11  1   1  o 121.586 5.1637 143003.30  12097.23  0.0000     0.0000    143003.30  12097.23  ?       ?      121.586 5.1637 0.000000       5.163737  
1 1 1 11  1   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  1   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  1   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  1   5  o 73.830  3.9550 52785.06   5618.49   52785.06   5618.49   0.0000     0.0000    73.830  3.9550 ?       ?      0.000000       3.954981  
1 1 1 11  1   6  o 194.195 7.4637 364683.31  27939.10  364683.31  27939.10  0.0000     0.0000    194.195 7.4637 ?       ?      0.000000       7.463704  
1 1 1 11  1   7  o 190.319 7.3022 350269.00  26789.19  0.0000     0.0000    350269.00  26789.19  ?       ?      190.319 7.3022 0.000000       7.302217  
1 1 1 11  1   8  f 45.759  2.3817 20273.39   2097.44   17729.01   2998.23   22711.96   2935.23   42.692  3.6722 48.395  3.1578 -5.703968      4.843251  
1 1 1 11  1   9  o 38.881  2.3169 14648.85   1731.80   14800.51   2474.78   14503.32   2424.26   39.010  3.3164 38.616  3.2818 0.3935432      4.665663  
1 1 1 11  1   10 o 230.250 6.0877 512274.41  27045.89  522440.19  38328.91  502193.31  38168.93  232.447 8.5529 227.887 8.6887 4.560043       12.19205  
1 1 1 11  1   11 o 161.624 4.5215 252436.30  14099.01  252390.50  20034.56  252481.20  19844.81  161.545 6.4347 161.576 6.3722 -0.3152466E-01 9.055978  
1 1 1 11  1   12 o 39.699  2.3200 15269.93   1770.90   14586.60   2562.59   15894.57   2450.06   38.712  3.4643 40.448  3.1616 -1.736496      4.690102  
1 1 1 11  1   13 o 129.101 3.8132 161079.09  9496.66   164854.41  13540.87  157424.59  13322.40  130.551 5.3823 127.569 5.4200 2.982498       7.638418  
1 1 1 11  1   14 o 126.818 3.7550 155431.50  9186.41   166677.00  13109.91  144583.09  12876.34  131.281 5.1811 122.243 5.4681 9.037216       7.532888  
1 1 1 11  1   15 o 63.272  2.5944 38721.67   3163.41   45029.48   4554.94   32844.46   4396.72   68.200  3.4697 58.189  3.9357 10.01157       5.246778  
1 1 1 11  1   16 o 100.183 3.2502 97016.88   6280.07   93727.57   8969.09   100180.60  8796.16   98.408  4.7333 101.758 4.4871 -3.349983      6.522092  
1 1 1 11  1   17 o 71.453  2.7307 49371.61   3761.25   55847.27   5393.48   43240.71   5247.94   75.961  3.6876 66.794  4.0880 9.167305       5.505486  
1 1 1 11  1   18 o 73.889  2.7790 52792.35   3958.37   53779.80   5675.44   51857.03   5523.60   74.524  3.9576 73.178  3.9229 1.346313       5.572374  
1 1 1 11  1   19 o 16.535  2.5953 2704.05    801.497   3303.02    1182.69   2195.33    1089.96   18.189  3.4938 14.799  3.7957 3.390632       5.158904  
1 1 1 11  1   20 o 38.365  2.3605 14266.49   1740.44   16206.61   2530.18   12523.97   2397.86   40.840  3.2344 35.843  3.5090 4.997646       4.772273  
1 1 1 11  1   21 o 30.953  2.3362 9304.01    1386.21   9742.69    2032.03   8922.18    1895.84   31.584  3.3842 30.217  3.3024 1.366106       4.728524  
1 1 1 11  2   0  o 66.575  3.7380 42932.57   4786.69   0.0000     0.0000    42932.57   4786.69   ?       ?      66.575  3.7380 0.000000       3.738031  
1 1 1 11  2   1  o 89.979  4.2897 78355.41   7432.74   0.0000     0.0000    78355.41   7432.74   ?       ?      89.979  4.2897 0.000000       4.289730  
1 1 1 11  2   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  2   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  2   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  2   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  2   6  o 114.666 5.0272 127204.70  11105.33  127204.70  11105.33  0.0000     0.0000    114.666 5.0272 ?       ?      0.000000       5.027173  
1 1 1 11  2   7  o 133.629 3.9339 172575.70  10140.95  155048.80  14414.34  189752.50  14269.69  126.579 5.9130 140.083 5.2842 -13.50408      7.930068  
1 1 1 11  2   8  o 100.954 3.2519 98513.01   6331.71   103455.90  9022.81   93717.26   8887.49   103.410 4.5290 98.405  4.6901 5.004784       6.519921  
1 1 1 11  2   9  o 154.429 4.3755 230464.91  13036.25  220092.30  18508.21  240677.20  18364.70  150.840 6.3679 157.761 6.0389 -6.921234      8.776016  
1 1 1 11  2   10 o 213.551 5.7048 440668.50  23506.35  440662.00  33332.22  440675.00  33154.48  213.472 8.1000 213.477 8.0564 -0.4791260E-02 11.42432  
1 1 1 11  2   11 o 160.381 4.4988 248568.20  13920.30  244031.20  19787.14  253013.91  19586.94  158.841 6.4640 161.750 6.2823 -2.908951      9.013873  
1 1 1 11  2   12 o 81.973  2.8932 64965.34   4573.00   71906.95   6560.76   58406.09   6377.52   86.204  3.9514 77.656  4.2690 8.548660       5.817009  
1 1 1 11  2   13 o 75.303  2.7769 54829.51   4031.39   62270.00   5802.94   47888.64   5604.73   80.217  3.7563 70.301  4.1466 9.915421       5.595043  
1 1 1 11  2   14 o 126.931 3.7725 155710.30  9237.25   157583.50  13186.20  153905.20  12944.04  127.636 5.3615 126.136 5.3257 1.499580       7.557043  
1 1 1 11  2   15 o 86.561  2.9778 72436.09   4970.40   81890.23   7130.53   63500.84   6932.09   92.003  4.0229 80.972  4.4501 11.03085       5.998964  
1 1 1 11  2   16 o 68.477  2.6996 45348.95   3563.08   46105.54   5128.46   44642.98   4953.97   68.992  3.8646 67.889  3.7936 1.102585       5.415390  
1 1 1 11  2   17 f 101.603 3.2697 99784.30   6407.27   106531.80  9164.19   93331.66   8961.71   104.938 4.5327 98.200  4.7395 6.739014       6.558077  
1 1 1 11  2   18 o 37.498  2.3672 13631.63   1705.51   13117.04   2444.20   14119.94   2380.97   36.691  3.4915 38.100  3.2674 -1.408939      4.781886  
1 1 1 11  2   19 o 107.569 3.4028 111842.40  7060.05   111378.30  10096.53  112286.50  9875.97   107.288 4.8858 107.731 4.7586 -0.4431610     6.820216  
1 1 1 11  2   20 o 19.678  2.4840 3798.69    922.987   4118.70    1336.99   3507.32    1275.76   20.361  3.5279 18.737  3.6570 1.624550       5.081344  
1 1 1 11  3   0  o 225.827 8.4731 493131.31  36887.19  0.0000     0.0000    493131.31  36887.19  ?       ?      225.827 8.4731 0.000000       8.473070  
1 1 1 11  3   1  o 111.130 4.8686 119479.10  10423.28  0.0000     0.0000    119479.10  10423.28  ?       ?      111.130 4.8686 0.000000       4.868555  
1 1 1 11  3   2  o 45.929  3.3300 20476.17   2933.62   0.0000     0.0000    20476.17   2933.62   ?       ?      45.929  3.3300 0.000000       3.330031  
1 1 1 11  3   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  3   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  3   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  3   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  3   7  o 86.187  4.2697 71903.00   7084.52   71903.00   7084.52   0.0000     0.0000    86.187  4.2697 ?       ?      0.000000       4.269663  
1 1 1 11  3   8  o 175.439 4.8185 297426.41  16310.25  319059.81  23154.55  276120.09  22978.81  181.656 6.6112 168.955 7.0581 12.70079       9.670812  
1 1 1 11  3   9  o 263.657 9.7345 672156.12  49480.53  0.0000     0.0000    672156.12  49480.53  ?       ?      263.657 9.7345 0.000000       9.734452  
1 1 1 11  3   10 o 35.550  2.2998 12254.74   1570.43   12170.95   2275.06   12331.00   2170.48   35.342  3.3742 35.593  3.1915 -0.2505798     4.644448  
1 1 1 11  3   11 o 27.011  2.2413 7093.31    1158.63   6503.20    1681.07   7627.28    1599.11   25.719  3.4733 27.943  3.0107 -2.224522      4.596526  
1 1 1 11  3   12 o 69.206  2.6913 46316.79   3590.13   47574.67   5168.52   45144.02   4990.58   70.087  3.8331 68.270  3.8002 1.817558       5.397645  
1 1 1 11  3   13 o 87.140  2.9875 73407.45   5020.15   77848.14   7208.50   69225.41   6995.42   89.692  4.1730 84.562  4.2977 5.130707       5.990382  
1 1 1 11  3   14 o 16.339  2.3287 2629.85    714.034   3851.99    1048.36   1572.36    975.194   19.773  2.8256 12.669  3.7332 7.104451       4.682021  
1 1 1 11  3   15 o 59.905  2.5808 34716.60   2978.75   30275.50   4288.76   38855.66   4140.35   55.851  4.0027 63.344  3.3970 -7.492428      5.249906  
1 1 1 11  3   16 o 40.312  2.3394 15744.47   1813.44   15272.29   2620.59   16178.34   2512.04   39.619  3.4597 40.806  3.2136 -1.187130      4.721944  
1 1 1 11  3   17 o 40.925  2.3683 16226.75   1863.83   18743.13   2702.59   13944.44   2573.82   43.941  3.2069 37.834  3.5646 6.106838       4.794874  
1 1 1 11  3   18 f 104.470 3.3321 105492.80  6714.10   109801.70  9610.62   101384.90  9383.80   106.533 4.6827 102.357 4.7602 4.176331       6.677357  
1 1 1 11  3   19 o 165.156 4.5910 263587.59  14628.96  280734.00  20823.87  246880.09  20555.68  170.391 6.3393 159.759 6.6772 10.63268       9.207191  
1 1 1 11  4   0  o 52.305  3.4550 26532.31   3470.41   0.0000     0.0000    26532.31   3470.41   ?       ?      52.305  3.4550 0.000000       3.454999  
1 1 1 11  4   1  o 179.838 6.9713 312763.00  24165.85  0.0000     0.0000    312763.00  24165.85  ?       ?      179.838 6.9713 0.000000       6.971304  
1 1 1 11  4   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  4   3  o 34.785  3.3035 11789.29   2192.61   0.0000     0.0000    11789.29   2192.61   ?       ?      34.785  3.3035 0.000000       3.303506  
1 1 1 11  4   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  4   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  4   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  4   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  4   8  o 198.012 7.5972 379157.19  28997.82  379157.19  28997.82  0.0000     0.0000    198.012 7.5972 ?       ?      0.000000       7.597168  
1 1 1 11  4   9  o 91.916  3.0926 81672.38   5481.93   80168.48   7826.54   83120.76   7680.75   91.008  4.4667 92.680  4.3030 -1.672279      6.202233  
1 1 1 11  4   10 o 125.945 3.7506 153301.50  9112.20   159178.30  12993.61  147614.30  12782.18  128.286 5.2558 123.525 5.3711 4.760773       7.514802  
1 1 1 11  4   11 o 62.163  2.5865 37378.27   3098.32   39328.56   4469.75   35574.45   4298.62   63.715  3.6478 60.585  3.6915 3.130360       5.189741  
1 1 1 11  4   12 o 127.388 3.7693 156833.30  9262.72   167855.20  13232.57  146244.00  12970.28  131.743 5.2113 122.944 5.4765 8.798767       7.559720  
1 1 1 11  4   13 o 41.854  2.3333 16967.26   1878.50   17652.11   2734.44   16355.20   2585.06   42.625  3.3487 41.024  3.2905 1.601036       4.694787  
1 1 1 11  4   14 o 42.153  2.3565 17210.90   1910.72   16402.29   2767.23   17947.70   2641.50   41.064  3.5235 42.993  3.2045 -1.929550      4.762704  
1 1 1 11  4   15 o 47.028  2.4174 21412.34   2188.19   21348.82   3161.94   21470.71   3031.33   46.889  3.5175 47.035  3.3593 -0.1459732     4.863934  
1 1 1 11  4   16 o 60.929  2.5885 35910.80   3038.88   38919.00   4383.58   33127.51   4216.53   63.385  3.5958 58.452  3.7552 4.932423       5.199170  
1 1 1 11  4   17 o 68.111  2.6873 44865.45   3527.92   52776.14   5092.43   37565.05   4892.06   73.843  3.5817 62.238  4.0928 11.60497       5.438708  
1 1 1 11  4   18 o 78.925  2.8650 60227.84   4359.63   67550.38   6274.64   53393.71   6061.77   83.549  3.8996 74.240  4.2457 9.309357       5.764770  
1 1 1 11  4   19 o 61.594  2.5923 36698.59   3076.71   43723.86   4459.04   30314.49   4250.69   67.203  3.4473 55.890  3.9639 11.31280       5.253198  
1 1 1 11  5   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  5   1  o 113.355 4.9428 124310.40  10794.40  0.0000     0.0000    124310.40  10794.40  ?       ?      113.355 4.9428 0.000000       4.942795  
1 1 1 11  5   2  o 116.450 5.0212 131185.41  11265.55  0.0000     0.0000    131185.41  11265.55  ?       ?      116.450 5.0212 0.000000       5.021169  
1 1 1 11  5   3  o 84.784  4.1937 69580.44   6845.35   0.0000     0.0000    69580.44   6845.35   ?       ?      84.784  4.1937 0.000000       4.193749  
1 1 1 11  5   4  o 63.807  3.7249 39447.43   4570.01   0.0000     0.0000    39447.43   4570.01   ?       ?      63.807  3.7249 0.000000       3.724853  
1 1 1 11  5   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  5   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  5   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  5   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  5   9  f 139.148 5.7478 187280.80  15412.54  187280.80  15412.54  0.0000     0.0000    139.148 5.7478 ?       ?      0.000000       5.747833  
1 1 1 11  5   10 o 139.792 4.0371 188854.09  10887.56  196948.20  15502.40  180975.80  15294.38  142.704 5.6362 136.779 5.8032 5.925400       8.089767  
1 1 1 11  5   11 o 85.197  2.9536 70172.45   4852.36   74822.87   6962.96   65781.60   6765.84   87.931  4.1117 82.427  4.2648 5.503769       5.924101  
1 1 1 11  5   12 o 52.383  2.4416 26553.12   2463.20   30980.30   3569.72   22529.29   3403.22   56.547  3.2829 48.162  3.6870 8.385300       4.936744  
1 1 1 11  5   13 o 95.311  3.1425 87811.88   5776.37   91394.53   8288.51   84428.62   8054.55   97.187  4.4277 93.400  4.4785 3.787537       6.297744  
1 1 1 11  5   14 o 64.096  2.6491 39738.03   3272.09   34106.63   4706.42   45006.65   4552.30   59.288  4.1365 68.183  3.4686 -8.895416      5.398282  
1 1 1 11  5   15 o 74.752  2.8044 54032.07   4041.26   55643.83   5813.72   52525.11   5621.53   75.807  3.9851 73.647  3.9671 2.160118       5.623113  
1 1 1 11  5   16 o 51.294  2.4623 25464.34   2432.04   30944.90   3531.81   20521.90   3353.94   56.517  3.2496 45.943  3.8145 10.57410       5.011006  
1 1 1 11  5   17 o 27.950  2.2982 7594.13    1229.53   10038.00   1777.33   5351.22    1702.69   32.112  2.8971 23.220  3.9375 8.891378       4.888491  
1 1 1 11  5   18 o 30.623  2.3077 9106.75    1354.74   10622.45   1998.49   7818.07    1842.76   33.015  3.1735 28.245  3.4498 4.770634       4.687452  
1 1 1 11  6   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  6   1  o 97.769  4.5156 92497.10   8502.96   0.0000     0.0000    92497.10   8502.96   ?       ?      97.769  4.5156 0.000000       4.515580  
1 1 1 11  6   2  o 27.525  3.2693 7419.07    1703.97   0.0000     0.0000    7419.07    1703.97   ?       ?      27.525  3.2693 0.000000       3.269305  
1 1 1 11  6   3  o 191.498 7.3599 354623.81  27167.73  0.0000     0.0000    354623.81  27167.73  ?       ?      191.498 7.3599 0.000000       7.359856  
1 1 1 11  6   4  o 102.143 4.6449 100951.10  9138.46   0.0000     0.0000    100951.10  9138.46   ?       ?      102.143 4.6449 0.000000       4.644876  
1 1 1 11  6   5  o 114.607 4.9717 127069.90  10977.83  0.0000     0.0000    127069.90  10977.83  ?       ?      114.607 4.9717 0.000000       4.971735  
1 1 1 11  6   6  o 11.126  3.3717 1200.32    786.983   0.0000     0.0000    1200.32    786.983   ?       ?      11.126  3.3717 0.000000       3.371719  
1 1 1 11  6   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  6   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  6   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  6   10 o 105.718 4.7768 108140.30  9727.25   108140.30  9727.25   0.0000     0.0000    105.718 4.7768 ?       ?      0.000000       4.776752  
1 1 1 11  6   11 f 78.316  4.0780 59385.59   6146.58   59385.59   6146.58   0.0000     0.0000    78.316  4.0780 ?       ?      0.000000       4.078025  
1 1 1 11  6   12 o 41.501  2.3142 16682.71   1847.41   19629.98   2679.41   14012.01   2550.59   44.981  3.1035 37.930  3.5222 7.050713       4.694435  
1 1 1 11  6   13 o 63.892  2.6242 39483.82   3231.04   38217.30   4644.02   40672.07   4498.21   62.794  3.8480 64.800  3.6087 -2.006405      5.275438  
1 1 1 11  6   14 o 103.741 3.3043 104024.70  6611.63   112674.90  9446.32   95717.67   9257.06   107.927 4.5423 99.445  4.8346 8.481705       6.633710  
1 1 1 11  6   15 o 119.048 3.6007 136975.59  8268.72   152209.50  11799.51  122275.90  11590.76  125.456 4.8794 112.403 5.3549 13.05328       7.244609  
1 1 1 11  6   16 o 86.267  2.9842 71945.76   4964.21   78404.34   7119.85   65835.65   6925.10   90.016  4.1065 82.456  4.3644 7.559624       5.992562  
1 1 1 11  6   17 o 74.644  2.7830 53875.70   4004.73   61245.33   5767.02   47012.24   5565.44   79.552  3.7645 69.652  4.1564 9.899948       5.607746  
1 1 1 11  7   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  7   1  o 53.398  3.5165 27651.77   3606.09   0.0000     0.0000    27651.77   3606.09   ?       ?      53.398  3.5165 0.000000       3.516489  
1 1 1 11  7   2  o 79.346  4.0363 60949.09   6164.68   0.0000     0.0000    60949.09   6164.68   ?       ?      79.346  4.0363 0.000000       4.036336  
1 1 1 11  7   3  o 75.883  3.9876 55755.67   5823.15   0.0000     0.0000    55755.67   5823.15   ?       ?      75.883  3.9876 0.000000       3.987576  
1 1 1 11  7   4  o 45.486  3.3848 20089.15   2952.04   0.0000     0.0000    20089.15   2952.04   ?       ?      45.486  3.3848 0.000000       3.384811  
1 1 1 11  7   5  o 61.597  3.6436 36764.71   4314.92   0.0000     0.0000    36764.71   4314.92   ?       ?      61.597  3.6436 0.000000       3.643598  
1 1 1 11  7   6  o 33.257  3.2280 10780.38   2047.14   0.0000     0.0000    10780.38   2047.14   ?       ?      33.257  3.2280 0.000000       3.227958  
1 1 1 11  7   7  o 71.179  3.8274 49063.68   5241.89   0.0000     0.0000    49063.68   5241.89   ?       ?      71.179  3.8274 0.000000       3.827409  
1 1 1 11  7   8  o 54.197  3.4813 28479.54   3624.44   0.0000     0.0000    28479.54   3624.44   ?       ?      54.197  3.4813 0.000000       3.481305  
1 1 1 11  7   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  7   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  7   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  7   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  7   13 o 92.783  4.4289 83315.82   7912.90   83315.82   7912.90   0.0000     0.0000    92.783  4.4289 ?       ?      0.000000       4.428863  
1 1 1 11  7   14 o 74.398  3.9881 53601.04   5709.15   53601.04   5709.15   0.0000     0.0000    74.398  3.9881 ?       ?      0.000000       3.988121  
1 1 1 11  7   15 o 59.286  2.5472 34001.60   2909.55   41382.88   4183.52   27086.64   4049.21   65.381  3.3242 52.812  3.9999 12.56837       5.200903  
1 1 1 11  7   16 o 76.723  2.8073 56916.01   4152.46   64346.53   5951.64   49868.14   5796.37   81.544  3.7897 71.741  4.2021 9.803322       5.658544  
1 1 1 11  8   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  8   1  o 140.789 5.7578 191718.30  15622.04  0.0000     0.0000    191718.30  15622.04  ?       ?      140.789 5.7578 0.000000       5.757797  
1 1 1 11  8   2  o 93.591  4.4028 84766.34   7935.38   0.0000     0.0000    84766.34   7935.38   ?       ?      93.591  4.4028 0.000000       4.402762  
1 1 1 11  8   3  o 37.452  2.3047 13595.12   1658.88   11079.66   2320.28   16225.32   2372.60   33.679  3.6243 40.880  3.0268 -7.200562      4.721979  
1 1 1 11  8   4  o 89.352  3.0240 77179.58   5210.57   75855.55   7346.73   78519.69   7391.20   88.528  4.3101 90.075  4.2610 -1.547142      6.060831  
1 1 1 11  8   5  o 72.031  2.7201 50171.38   3777.04   47086.88   5333.20   53275.27   5349.92   69.718  3.9776 74.184  3.7464 -4.466019      5.464140  
1 1 1 11  8   6  o 135.245 3.9326 176769.00  10260.51  177494.70  14508.67  176042.80  14512.42  135.465 5.5577 134.908 5.5823 0.5571289      7.877160  
1 1 1 11  8   7  o 35.738  2.2682 12382.77   1557.38   11683.90   2206.10   13077.06   2198.86   34.624  3.3407 36.667  3.1353 -2.042446      4.581495  
1 1 1 11  8   8  o 100.551 3.2276 97728.28   6259.49   96389.18   8863.15   99060.80   8841.40   99.805  4.6109 101.185 4.5361 -1.379974      6.468091  
1 1 1 11  8   9  o 42.268  2.3202 17303.40   1886.71   16032.59   2681.99   18548.45   2654.66   40.601  3.4532 43.714  3.1660 -3.112724      4.684930  
1 1 1 11  8   10 o 56.504  2.4802 30888.67   2699.80   31086.15   3846.92   30697.00   3789.92   56.629  3.5352 56.274  3.5047 0.3550491      4.978039  
1 1 1 11  8   11 o 15.019  3.4270 2265.77    971.992   0.0000     0.0000    2265.77    971.992   ?       ?      15.019  3.4270 0.000000       3.426968  
1 1 1 11  8   12 o 51.337  3.4154 25561.35   3366.86   0.0000     0.0000    25561.35   3366.86   ?       ?      51.337  3.4154 0.000000       3.415381  
1 1 1 11  8   13 o 34.082  3.2121 11315.73   2089.27   0.0000     0.0000    11315.73   2089.27   ?       ?      34.082  3.2121 0.000000       3.212147  
1 1 1 11  8   14 o 34.171  3.2122 11374.30   2094.86   0.0000     0.0000    11374.30   2094.86   ?       ?      34.171  3.2122 0.000000       3.212160  
1 1 1 11  8   15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  9   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  9   1  o 107.611 4.7876 112040.20  9924.75   0.0000     0.0000    112040.20  9924.75   ?       ?      107.611 4.7876 0.000000       4.787631  
1 1 1 11  9   2  o 60.019  3.6209 34910.68   4177.42   0.0000     0.0000    34910.68   4177.42   ?       ?      60.019  3.6209 0.000000       3.620865  
1 1 1 11  9   3  o 110.691 3.4809 118427.90  7431.80   0.0000     0.0000    118427.90  7431.80   ?       ?      110.691 3.4809 0.000000       3.480901  
1 1 1 11  9   4  o 68.534  2.7103 45424.99   3580.15   0.0000     0.0000    45424.99   3580.15   ?       ?      68.534  2.7103 0.000000       2.710316  
1 1 1 11  9   5  o 70.569  2.7517 48160.23   3742.91   0.0000     0.0000    48160.23   3742.91   ?       ?      70.569  2.7517 0.000000       2.751683  
1 1 1 11  9   6  o 28.187  3.2292 7772.59    1726.15   0.0000     0.0000    7772.59    1726.15   ?       ?      28.187  3.2292 0.000000       3.229231  
1 1 1 11  9   7  o 46.162  2.3402 20629.19   2079.43   18510.01   2925.47   22793.23   2956.27   43.643  3.5003 48.481  3.1750 -4.838604      4.725743  
1 1 1 11  9   8  o 50.922  2.3959 25094.46   2349.59   20398.04   3305.92   29888.21   3339.99   45.807  3.7704 55.547  3.1261 -9.740753      4.897858  
1 1 1 11  9   9  o 53.891  3.4628 28159.05   3584.84   28159.05   3584.84   0.0000     0.0000    53.891  3.4628 ?       ?      0.000000       3.462818  
1 1 1 11  9   10 o 42.213  2.3006 17257.45   1868.37   16193.49   2653.63   18303.38   2631.05   40.810  3.3978 43.423  3.1591 -2.612629      4.639469  
1 1 1 11  9   11 o 16.241  2.3790 2601.07    724.034   1922.88    1078.26   3157.95    977.079   13.913  3.8717 17.850  2.9363 -3.937069      4.859220  
1 1 1 11  9   12 o 56.888  2.4884 31309.59   2727.28   28404.08   3848.63   34240.39   3865.34   54.110  3.7054 59.452  3.3805 -5.342651      5.015734  
1 1 1 11  9   13 o 38.685  2.2878 14500.90   1701.55   13935.31   2414.07   15059.31   2398.72   37.842  3.3374 39.363  3.1826 -1.520790      4.611638  
1 1 1 11  9   14 o 30.068  2.2607 8779.25    1303.10   8179.70    1824.28   9403.88    1862.04   28.914  3.3276 31.048  3.1490 -2.133566      4.581375  
1 1 1 11  10  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  10  1  o 43.840  3.3689 18667.79   2830.38   0.0000     0.0000    18667.79   2830.38   ?       ?      43.840  3.3689 0.000000       3.368903  
1 1 1 11  10  2  o 117.994 3.5980 134562.59  8189.32   0.0000     0.0000    134562.59  8189.32   ?       ?      117.994 3.5980 0.000000       3.598037  
1 1 1 11  10  3  o 68.456  2.7171 45321.50   3584.92   0.0000     0.0000    45321.50   3584.92   ?       ?      68.456  2.7171 0.000000       2.717079  
1 1 1 11  10  4  o 58.183  2.5535 32751.52   2862.27   0.0000     0.0000    32751.52   2862.27   ?       ?      58.183  2.5535 0.000000       2.553539  
1 1 1 11  10  5  f 83.129  2.9473 66811.20   4724.04   0.0000     0.0000    66811.20   4724.04   ?       ?      83.129  2.9473 0.000000       2.947267  
1 1 1 11  10  6  o 13.648  2.5331 1856.72    643.112   0.0000     0.0000    1856.72    643.112   ?       ?      13.648  2.5331 0.000000       2.533147  
1 1 1 11  10  7  o 41.696  2.3691 16841.43   1899.82   0.0000     0.0000    16841.43   1899.82   ?       ?      41.696  2.3691 0.000000       2.369104  
1 1 1 11  10  8  o 18.761  2.4917 3458.50    880.492   0.0000     0.0000    3458.50    880.492   ?       ?      18.761  2.4917 0.000000       2.491733  
1 1 1 11  10  9  o 44.502  2.3896 19178.62   2046.18   0.0000     0.0000    19178.62   2046.18   ?       ?      44.502  2.3896 0.000000       2.389609  
1 1 1 11  10  10 o 43.246  2.3638 18112.64   1966.64   0.0000     0.0000    18112.64   1966.64   ?       ?      43.246  2.3638 0.000000       2.363774  
1 1 1 11  10  11 o 54.474  2.5080 28714.17   2631.34   0.0000     0.0000    28714.17   2631.34   ?       ?      54.474  2.5080 0.000000       2.507986  
1 1 1 11  10  12 o 36.247  2.3081 12738.00   1607.30   0.0000     0.0000    12738.00   1607.30   ?       ?      36.247  2.3081 0.000000       2.308109  
1 1 1 11  10  13 o 20.054  2.3851 3938.19    905.618   0.0000     0.0000    3938.19    905.618   ?       ?      20.054  2.3851 0.000000       2.385053  
1 1 1 11  11  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  11  1  o 55.087  3.5486 29424.02   3755.10   0.0000     0.0000    29424.02   3755.10   ?       ?      55.087  3.5486 0.000000       3.548592  
1 1 1 11  11  2  f 31.515  2.3163 9641.90    1399.90   0.0000     0.0000    9641.90    1399.90   ?       ?      31.515  2.3163 0.000000       2.316334  
1 1 1 11  11  3  o 74.826  2.8037 54139.75   4044.39   0.0000     0.0000    54139.75   4044.39   ?       ?      74.826  2.8037 0.000000       2.803742  
1 1 1 11  11  4  o 29.060  2.2560 8203.62    1256.19   0.0000     0.0000    8203.62    1256.19   ?       ?      29.060  2.2560 0.000000       2.256001  
1 1 1 11  11  5  o 14.602  2.4200 2113.93    658.558   0.0000     0.0000    2113.93    658.558   ?       ?      14.602  2.4200 0.000000       2.420007  
1 1 1 11  11  6  o 51.407  2.4638 25576.19   2438.87   0.0000     0.0000    25576.19   2438.87   ?       ?      51.407  2.4638 0.000000       2.463802  
1 1 1 11  11  7  o 72.597  2.7542 50963.81   3854.35   0.0000     0.0000    50963.81   3854.35   ?       ?      72.597  2.7542 0.000000       2.754175  
1 1 1 11  11  8  o 13.254  3.5246 1755.79    917.689   0.0000     0.0000    1755.79    917.689   ?       ?      13.254  3.5246 0.000000       3.524555  
1 1 1 11  11  9  o 67.059  2.6603 43490.84   3438.41   0.0000     0.0000    43490.84   3438.41   ?       ?      67.059  2.6603 0.000000       2.660314  
1 1 1 11  11  10 o 46.054  2.3874 20535.22   2116.13   0.0000     0.0000    20535.22   2116.13   ?       ?      46.054  2.3874 0.000000       2.387434  
1 1 1 11  11  11 o 83.567  2.9300 67516.12   4721.26   0.0000     0.0000    67516.12   4721.26   ?       ?      83.567  2.9300 0.000000       2.929971  
1 1 1 11  11  12 o 14.768  2.4956 2164.07    686.410   0.0000     0.0000    2164.07    686.410   ?       ?      14.768  2.4956 0.000000       2.495640  
1 1 1 11  12  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  12  1  o 43.753  3.3699 18594.57   2825.55   0.0000     0.0000    18594.57   2825.55   ?       ?      43.753  3.3699 0.000000       3.369934  
1 1 1 11  12  2  o 90.672  3.0735 79477.23   5374.08   0.0000     0.0000    79477.23   5374.08   ?       ?      90.672  3.0735 0.000000       3.073479  
1 1 1 11  12  3  o 37.489  2.3197 13623.03   1671.22   0.0000     0.0000    13623.03   1671.22   ?       ?      37.489  2.3197 0.000000       2.319689  
1 1 1 11  12  4  o 24.508  2.2977 5851.04    1074.83   0.0000     0.0000    5851.04    1074.83   ?       ?      24.508  2.2977 0.000000       2.297662  
1 1 1 11  12  5  o 56.745  2.5150 31153.37   2749.23   0.0000     0.0000    31153.37   2749.23   ?       ?      56.745  2.5150 0.000000       2.514982  
1 1 1 11  12  6  o 77.039  2.8115 57384.43   4175.94   0.0000     0.0000    57384.43   4175.94   ?       ?      77.039  2.8115 0.000000       2.811548  
1 1 1 11  12  7  o 28.085  2.2705 7666.12    1220.97   0.0000     0.0000    7666.12    1220.97   ?       ?      28.085  2.2705 0.000000       2.270475  
1 1 1 11  12  8  o 38.998  2.2963 14736.57   1721.78   0.0000     0.0000    14736.57   1721.78   ?       ?      38.998  2.2963 0.000000       2.296295  
1 1 1 11  12  9  o 27.221  2.2368 7203.11    1165.48   0.0000     0.0000    7203.11    1165.48   ?       ?      27.221  2.2368 0.000000       2.236768  
1 1 1 11  12  10 o 70.574  2.6989 48164.30   3671.68   0.0000     0.0000    48164.30   3671.68   ?       ?      70.574  2.6989 0.000000       2.698926  
1 1 1 11  12  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  13  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  13  1  o 63.399  2.6087 38877.98   3187.15   0.0000     0.0000    38877.98   3187.15   ?       ?      63.399  2.6087 0.000000       2.608652  
1 1 1 11  13  2  o 72.992  2.7569 51518.67   3879.25   0.0000     0.0000    51518.67   3879.25   ?       ?      72.992  2.7569 0.000000       2.756938  
1 1 1 11  13  3  o 37.356  2.3333 13527.34   1674.88   0.0000     0.0000    13527.34   1674.88   ?       ?      37.356  2.3333 0.000000       2.333277  
1 1 1 11  13  4  o 43.932  2.3610 18690.40   1995.77   0.0000     0.0000    18690.40   1995.77   ?       ?      43.932  2.3610 0.000000       2.360996  
1 1 1 11  13  5  o 53.434  3.5204 27689.31   3612.51   0.0000     0.0000    27689.31   3612.51   ?       ?      53.434  3.5204 0.000000       3.520380  
1 1 1 11  13  6  o 35.703  2.2854 12359.36   1567.54   0.0000     0.0000    12359.36   1567.54   ?       ?      35.703  2.2854 0.000000       2.285413  
1 1 1 11  13  7  o 36.247  2.2639 12736.12   1576.81   0.0000     0.0000    12736.12   1576.81   ?       ?      36.247  2.2639 0.000000       2.263859  
1 1 1 11  13  8  f 22.667  2.2080 5008.28    954.321   0.0000     0.0000    5008.28    954.321   ?       ?      22.667  2.2080 0.000000       2.208029  
1 1 1 11  13  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  13  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  14  0  o 14.730  3.4936 2179.71    978.657   0.0000     0.0000    2179.71    978.657   ?       ?      14.730  3.4936 0.000000       3.493594  
1 1 1 11  14  1  o 63.591  2.6210 39113.92   3211.95   0.0000     0.0000    39113.92   3211.95   ?       ?      63.591  2.6210 0.000000       2.621038  
1 1 1 11  14  2  o 30.489  2.3638 9030.08    1380.95   0.0000     0.0000    9030.08    1380.95   ?       ?      30.489  2.3638 0.000000       2.363784  
1 1 1 11  14  3  o 66.305  2.6351 42518.44   3367.45   0.0000     0.0000    42518.44   3367.45   ?       ?      66.305  2.6351 0.000000       2.635060  
1 1 1 11  14  4  o 40.204  2.3100 15659.45   1786.00   0.0000     0.0000    15659.45   1786.00   ?       ?      40.204  2.3100 0.000000       2.309994  
1 1 1 11  14  5  o 1.4215  0.7232 -426.8623  107.886   0.0000     0.0000    -426.8623  107.886   ?       ?      1.4215  0.7232 0.000000       0.7231544 
1 1 1 11  14  6  o 29.005  3.2320 8224.36    1779.69   0.0000     0.0000    8224.36    1779.69   ?       ?      29.005  3.2320 0.000000       3.232019  
1 1 1 11  14  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  14  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  15  0  o 57.564  3.6004 32122.02   3982.43   0.0000     0.0000    32122.02   3982.43   ?       ?      57.564  3.6004 0.000000       3.600354  
1 1 1 11  15  1  o 6.1181  2.6224 -39.3593   553.763   0.0000     0.0000    -39.3593   553.763   ?       ?      6.1181  2.6224 0.000000       2.622368  
1 1 1 11  15  2  o 22.714  2.3761 5036.42    1026.91   0.0000     0.0000    5036.42    1026.91   ?       ?      22.714  2.3761 0.000000       2.376135  
1 1 1 11  15  3  o 17.361  2.4107 2966.10    786.459   0.0000     0.0000    2966.10    786.459   ?       ?      17.361  2.4107 0.000000       2.410711  
1 1 1 11  15  4  o 54.219  3.4918 28503.76   3636.73   0.0000     0.0000    28503.76   3636.73   ?       ?      54.219  3.4918 0.000000       3.491753  
1 1 1 11  15  5  o 16.465  3.3687 2714.12    1035.04   0.0000     0.0000    2714.12    1035.04   ?       ?      16.465  3.3687 0.000000       3.368682  
1 1 1 11  15  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  15  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  16  0  f 50.870  2.4415 25044.94   2391.58   0.0000     0.0000    25044.94   2391.58   ?       ?      50.870  2.4415 0.000000       2.441544  
1 1 1 11  16  1  o 79.536  2.8255 61161.04   4333.15   0.0000     0.0000    61161.04   4333.15   ?       ?      79.536  2.8255 0.000000       2.825534  
1 1 1 11  16  2  o 7.4641  2.6143 473.100    465.161   0.0000     0.0000    473.100    465.161   ?       ?      7.4641  2.6143 0.000000       2.614305  
1 1 1 11  16  3  o 15.743  2.3693 2446.87    698.036   0.0000     0.0000    2446.87    698.036   ?       ?      15.743  2.3693 0.000000       2.369272  
1 1 1 11  16  4  o 11.484  2.4595 1322.43    529.019   0.0000     0.0000    1322.43    529.019   ?       ?      11.484  2.4595 0.000000       2.459531  
1 1 1 11  16  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 11  17  0  o 49.331  2.4111 23554.28   2290.04   0.0000     0.0000    23554.28   2290.04   ?       ?      49.331  2.4111 0.000000       2.411097  
1 1 1 11  17  1  o 16.306  2.5234 2628.04    768.987   0.0000     0.0000    2628.04    768.987   ?       ?      16.306  2.5234 0.000000       2.523386  
1 1 1 11  17  2  f 17.017  3.2398 2889.82    1025.83   0.0000     0.0000    2889.82    1025.83   ?       ?      17.017  3.2398 0.000000       3.239786  
1 1 1 11  17  3  o 23.315  2.2035 5295.71    980.364   0.0000     0.0000    5295.71    980.364   ?       ?      23.315  2.2035 0.000000       2.203482  
1 1 1 11  18  0  o 11.779  2.9204 1393.04    661.024   0.0000     0.0000    1393.04    661.024   ?       ?      11.779  2.9204 0.000000       2.920391  
1 1 1 11  18  1  o 44.997  2.3463 19603.63   2031.80   0.0000     0.0000    19603.63   2031.80   ?       ?      44.997  2.3463 0.000000       2.346253  
1 1 1 12  -29 6  o 16.137  2.9679 2594.39    890.836   2207.96    1251.67   2991.06    1268.16   14.918  4.1788 17.258  3.8974 -2.340094      5.714218  
1 1 1 12  -29 7  o 32.280  2.4288 10118.83   1503.01   9045.05    2113.44   11217.62   2137.92   30.384  3.6764 33.923  3.3052 -3.538877      4.943702  
1 1 1 12  -29 8  o 54.728  2.6025 28986.25   2742.68   24132.36   3871.66   33875.79   3885.85   49.827  4.0586 59.132  3.4174 -9.304832      5.305723  
1 1 1 12  -29 9  o 40.931  2.5399 16239.56   1997.84   14731.65   2815.64   17768.49   2835.21   38.874  3.7989 42.757  3.4632 -3.882580      5.140573  
1 1 1 12  -29 10 o 17.981  3.0651 3209.52    1026.21   2788.41    1342.98   3800.44    1590.87   16.669  4.1800 19.456  4.3440 -2.786963      6.028490  
1 1 1 12  -28 0  o 53.795  2.5557 28007.16   2647.54   27753.22   3798.38   28247.11   3692.24   53.484  3.7003 53.969  3.5625 -0.4853210     5.136475  
1 1 1 12  -28 1  o 30.957  2.4301 9310.61    1441.15   9625.38    2076.51   9018.09    2001.73   31.380  3.4853 30.362  3.4765 1.017622       4.922711  
1 1 1 12  -28 2  o 30.352  2.5042 8956.39    1454.83   7398.37    2152.63   10266.36   1973.85   27.363  4.2082 32.450  3.1909 -5.087505      5.281183  
1 1 1 12  -28 3  o 52.302  2.5367 26476.08   2554.58   26210.79   3672.12   26724.88   3556.11   51.970  3.6826 52.490  3.5286 -0.5203056     5.100232  
1 1 1 12  -28 4  o 50.332  2.5119 24523.08   2433.96   24911.09   3485.64   24153.85   3400.21   50.665  3.5856 49.888  3.5525 0.7775459      5.047408  
1 1 1 12  -28 5  o 27.519  2.4547 7370.71    1290.85   6796.66    1803.95   7973.11    1847.94   26.279  3.6532 28.531  3.4220 -2.251711      5.005613  
1 1 1 12  -28 6  f 34.657  3.4299 11711.36   2265.55   11711.36   2265.55   0.0000     0.0000    34.657  3.4299 ?       ?      0.000000       3.429926  
1 1 1 12  -28 7  o 19.719  2.6014 3819.66    966.491   2863.49    1361.00   4792.37    1372.73   16.889  4.1924 22.031  3.3303 -5.141750      5.354186  
1 1 1 12  -28 8  o 71.444  2.7718 49360.79   3817.10   49302.22   5455.39   49416.95   5342.75   71.344  3.9752 71.433  3.8876 -0.8804321E-01 5.560153  
1 1 1 12  -28 9  o 30.778  2.6316 9213.69    1549.19   7821.80    2187.75   10613.58   2194.03   28.160  4.1469 32.968  3.4994 -4.808258      5.426055  
1 1 1 12  -28 10 f 13.941  3.6368 1946.00    989.234   2394.51    1370.00   1457.42    1429.89   15.544  4.3782 13.094  4.5838 2.449558       6.338780  
1 1 1 12  -28 11 o 49.778  2.5892 23991.46   2480.54   20198.26   3530.09   27691.24   3486.35   45.556  4.0548 53.444  3.3954 -7.887928      5.288710  
1 1 1 12  -28 12 o 31.729  2.6051 9786.49    1582.26   7273.06    2195.45   12502.95   2282.40   27.106  4.3403 35.829  3.3370 -8.722420      5.474851  
1 1 1 12  -28 13 o 26.594  2.6608 6897.26    1348.18   4809.99    1807.86   9512.28    2023.55   21.926  4.4223 31.200  3.4140 -9.274193      5.586758  
1 1 1 12  -28 14 o 9.0230  3.2989 628.052    749.122   276.556    910.252   1365.80    1318.72   8.6237  3.5004 12.631  4.4033 -4.007741      5.625144  
1 1 1 12  -28 15 o 6.6075  2.7934 20.332     613.452   121.710    712.788   -269.2520  1204.69   7.3741  3.0565 8.6974  3.7973 -1.323309      4.874568  
1 1 1 12  -27 0  o 50.291  2.4763 24480.88   2397.59   27368.61   3455.70   21800.62   3329.25   53.131  3.3855 47.374  3.6675 5.757160       4.991234  
1 1 1 12  -27 1  o 27.199  2.4290 7200.24    1262.45   8743.64    1864.17   5892.76    1715.79   29.912  3.2808 24.420  3.7586 5.492359       4.989066  
1 1 1 12  -27 2  f 20.519  2.5899 4130.10    1003.46   4449.42    1506.04   3875.18    1345.67   21.140  3.8299 19.716  3.6691 1.423880       5.303767  
1 1 1 12  -27 3  o 21.644  2.5913 4588.44    1061.65   4543.14    1578.51   4625.85    1434.60   21.348  3.9750 21.603  3.5627 -0.2552299     5.337938  
1 1 1 12  -27 4  o 24.632  2.4390 5916.06    1145.01   4754.59    1626.04   7058.45    1612.64   21.848  4.0013 26.850  3.1711 -5.002569      5.105480  
1 1 1 12  -27 5  o 8.3419  2.9152 593.216    578.193   585.828    788.364   601.817    850.550   9.0202  3.3686 9.2796  3.4920 -0.2594404     4.851921  
1 1 1 12  -27 6  o 22.127  2.5033 4788.21    1050.96   3985.26    1481.51   5601.58    1491.10   19.963  3.9826 23.856  3.3269 -3.893032      5.189346  
1 1 1 12  -27 7  o 16.389  2.7868 2666.07    850.491   2118.68    1191.00   3235.65    1214.91   14.607  4.0707 17.984  3.6235 -3.377121      5.449818  
1 1 1 12  -27 8  o 31.920  2.3995 9894.14    1468.34   11098.64   2094.78   8730.68    2058.77   33.746  3.2546 29.848  3.6473 3.898670       4.888310  
1 1 1 12  -27 9  o 19.812  3.1226 3882.85    1155.25   2660.01    1610.93   5177.58    1657.62   16.447  4.7850 22.837  3.8983 -6.390329      6.171957  
1 1 1 12  -27 10 o 70.655  2.7984 48279.27   3810.89   45206.55   5428.80   51264.40   5350.85   68.298  4.1353 72.763  3.8213 -4.465179      5.630534  
1 1 1 12  -27 11 o 42.562  2.2429 17541.14   1837.08   17972.55   2913.50   17256.43   2366.90   42.997  3.5400 42.173  2.9242 0.8240280      4.591627  
1 1 1 12  -27 12 o 42.323  2.5350 17358.54   2062.51   11012.83   2861.32   24221.63   2975.68   33.465  4.5447 49.988  3.0976 -16.52311      5.499926  
1 1 1 12  -27 13 f 41.411  2.5167 16620.34   2003.24   11904.25   2769.97   21791.60   2900.56   34.860  4.1990 47.399  3.1873 -12.53873      5.271642  
1 1 1 12  -27 14 o 50.665  2.0245 24826.21   1976.85   20718.82   2658.10   29909.76   2957.14   46.225  2.9937 55.587  2.7633 -9.362007      4.074109  
1 1 1 12  -27 15 o 18.983  2.5962 3544.55    926.873   2495.44    1096.85   6164.62    1733.39   15.761  3.6721 24.997  3.7025 -9.236264      5.214674  
1 1 1 12  -27 16 o 24.556  2.3450 5875.52    1098.57   4878.37    1330.06   8016.06    1948.73   22.252  3.1859 28.586  3.6104 -6.334167      4.815089  
1 1 1 12  -27 17 o 53.755  2.5763 27966.28   2666.77   20592.70   3720.25   35759.69   3824.69   45.986  4.2367 60.767  3.2712 -14.78157      5.352578  
1 1 1 12  -26 0  o 34.613  2.4074 11624.55   1599.18   12239.60   2358.75   11101.34   2175.50   35.431  3.4926 33.738  3.3847 1.693516       4.863549  
1 1 1 12  -26 1  f 30.069  2.4119 8786.65    1388.84   10221.34   2030.36   7525.02    1903.97   32.368  3.2939 27.677  3.6511 4.691238       4.917385  
1 1 1 12  -26 2  o 24.410  2.4134 5809.98    1122.86   4737.97    1593.49   6867.22    1582.48   21.819  3.9261 26.481  3.1565 -4.662004      5.037634  
1 1 1 12  -26 3  o 22.001  2.4790 4733.35    1034.99   3925.30    1465.56   5537.33    1461.86   19.810  3.9692 23.722  3.2785 -3.912371      5.148095  
1 1 1 12  -26 4  f 21.587  2.5014 4560.04    1023.53   3555.74    1445.17   5570.78    1449.81   18.826  4.0920 23.801  3.2381 -4.974960      5.218254  
1 1 1 12  -26 5  o 47.336  2.4577 21694.53   2239.03   17760.27   3186.02   25533.68   3147.27   42.709  3.9060 51.324  3.1911 -8.615135      5.043794  
1 1 1 12  -26 6  o 19.366  2.5919 3686.24    945.052   3415.01    1326.76   3965.59    1346.47   18.463  3.8461 19.956  3.6273 -1.493404      5.286702  
1 1 1 12  -26 7  o 36.203  2.3934 12710.83   1663.96   11179.53   2363.11   14216.71   2343.41   33.827  3.6764 38.237  3.2029 -4.409882      4.875930  
1 1 1 12  -26 8  o 41.776  2.4210 16908.88   1944.88   19747.04   2781.03   14192.14   2720.90   45.108  3.2135 38.155  3.7406 6.953217       4.931428  
1 1 1 12  -26 9  o 66.970  2.4631 43365.19   3180.10   43625.59   4193.52   43012.77   4878.49   67.137  3.2439 66.633  3.8069 0.5041046      5.001588  
1 1 1 12  -26 10 f 46.825  2.5401 21233.90   2288.41   20660.86   3272.98   21781.95   3200.81   46.108  3.7069 47.364  3.5246 -1.256214      5.115045  
1 1 1 12  -26 11 o 30.490  2.5719 9040.71    1500.34   6897.76    2035.47   11590.12   2220.13   26.412  4.1254 34.480  3.3774 -8.068209      5.331536  
1 1 1 12  -26 12 o 94.049  3.1660 85507.57   5742.23   69384.98   8128.77   101566.60  8112.72   84.621  4.9964 102.477 4.1076 -17.85632      6.468103  
1 1 1 12  -26 13 f 36.071  2.5153 12624.58   1741.17   9118.09    2383.03   16640.41   2550.25   30.447  4.1616 41.388  3.2159 -10.94084      5.259315  
1 1 1 12  -26 14 o 18.361  3.0493 3342.53    1043.33   2288.75    1341.10   4958.06    1660.52   15.220  4.3470 22.322  3.9988 -7.102290      5.906558  
1 1 1 12  -26 15 o 32.484  2.5422 10251.73   1582.11   7343.08    2147.95   13701.29   2339.16   27.257  4.2165 37.527  3.2599 -10.27042      5.329738  
1 1 1 12  -26 16 o 31.547  3.4781 9726.89    2083.88   9726.89    2083.88   0.0000     0.0000    31.547  3.4781 ?       ?      0.000000       3.478070  
1 1 1 12  -26 17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -26 18 o 16.340  2.7893 2650.70    848.615   2293.71    1151.29   3075.40    1255.75   15.131  3.9115 17.507  3.8217 -2.376438      5.468581  
1 1 1 12  -26 19 o 7.0041  2.8184 207.958    584.377   339.147    796.409   54.937     860.130   8.3283  3.3106 7.8844  3.3191 0.4438701      4.687940  
1 1 1 12  -25 0  o 50.862  2.4646 25038.08   2413.60   24964.71   3443.57   25108.94   3383.89   50.724  3.5375 50.876  3.4648 -0.1520195     4.951654  
1 1 1 12  -25 1  o 10.489  2.7915 1099.52    575.365   1232.99    802.142   958.072    825.750   11.268  3.4018 10.339  3.4882 0.9286976      4.872350  
1 1 1 12  -25 2  o 80.375  2.8986 62459.98   4491.77   59414.98   6418.56   65382.45   6288.10   78.326  4.2593 82.191  3.9733 -3.864746      5.824861  
1 1 1 12  -25 3  o 5.2539  2.2779 -69.9621   427.196   -321.1590  612.248   168.366    596.359   5.7835  2.6047 6.9413  2.8274 -1.157844      3.844288  
1 1 1 12  -25 4  o 26.269  2.3693 6717.61    1189.06   6581.19    1706.25   6846.42    1657.96   25.871  3.5051 26.420  3.3228 -0.5485764     4.829812  
1 1 1 12  -25 5  o 22.682  2.4380 5025.26    1051.18   5944.21    1492.20   4119.99    1481.06   24.602  3.2177 20.313  3.9175 4.289305       5.069545  
1 1 1 12  -25 6  o 40.238  2.3885 15689.36   1847.75   15801.32   2633.74   15580.85   2592.95   40.308  3.4155 40.026  3.3862 0.2817307      4.809543  
1 1 1 12  -25 7  o 55.546  2.5402 29855.01   2717.70   30629.04   3874.23   29105.13   3813.30   56.206  3.5879 54.782  3.6248 1.424347       5.100246  
1 1 1 12  -25 8  o 77.987  2.7087 58798.22   4073.41   59408.92   5518.02   58066.89   6038.42   78.353  3.6568 77.441  4.0517 0.9116287      5.457864  
1 1 1 12  -25 9  o 46.960  2.4640 21352.70   2226.77   21779.40   3184.70   20944.54   3114.72   47.363  3.5067 46.442  3.4985 0.9210968      4.953436  
1 1 1 12  -25 10 o 65.789  2.6872 41863.02   3407.02   37924.62   4864.91   45653.86   4772.91   62.539  4.0498 68.666  3.6120 -6.126385      5.426538  
1 1 1 12  -25 11 o 41.384  2.4537 16595.76   1952.25   12677.94   2748.37   20585.80   2773.58   36.011  4.0205 46.066  3.1364 -10.05494      5.099118  
1 1 1 12  -25 12 o 29.303  2.0447 8331.84    1149.84   7561.70    1370.60   10161.85   2112.79   27.865  2.5761 32.257  3.4448 -4.391834      4.301530  
1 1 1 12  -25 13 o 17.686  3.0111 3104.94    991.619   3274.64    1256.71   2824.97    1614.17   18.084  3.7226 16.882  4.7514 1.201601       6.036063  
1 1 1 12  -25 14 f 19.148  3.8398 3667.45    1370.45   3667.45    1370.45   0.0000     0.0000    19.148  3.8398 ?       ?      0.000000       3.839799  
1 1 1 12  -25 15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -25 16 o 41.027  2.0205 16292.97   1595.96   16190.58   2001.23   16471.88   2645.25   40.868  2.5483 41.165  3.3565 -0.2969437     4.214230  
1 1 1 12  -25 17 o 36.809  2.3670 13137.37   1673.73   14242.02   2385.68   12066.61   2348.78   38.266  3.2592 35.176  3.5041 3.090111       4.785514  
1 1 1 12  -25 18 o 12.002  3.1026 1443.25    724.346   1193.33    1024.57   1692.98    1024.19   11.531  3.8855 13.120  3.8148 -1.589085      5.445204  
1 1 1 12  -25 19 o 12.198  3.1424 1491.23    744.812   1439.30    1030.50   1548.04    1077.73   12.307  3.8807 12.719  3.9626 -0.4120455     5.546332  
1 1 1 12  -25 20 o 16.868  2.8245 2822.11    887.592   1876.37    1233.14   3838.82    1278.58   13.914  4.2214 19.644  3.4985 -5.730148      5.482714  
1 1 1 12  -24 0  o 86.774  2.9927 72794.20   5007.70   73750.84   7144.14   71870.18   7021.36   87.291  4.2507 86.169  4.2322 1.121925       5.998350  
1 1 1 12  -24 1  o 99.081  3.2248 94894.38   6162.35   92484.85   8784.20   97229.32   8647.18   97.755  4.6665 100.246 4.4779 -2.490242      6.467424  
1 1 1 12  -24 2  o 30.792  2.3343 9207.89    1377.78   9012.14    1986.38   9389.38    1912.66   30.355  3.4496 31.014  3.2411 -0.6592884     4.733356  
1 1 1 12  -24 3  f 44.170  2.4046 18894.57   2043.45   17175.68   2936.10   20509.32   2845.76   42.017  3.6548 45.974  3.2257 -3.957150      4.874670  
1 1 1 12  -24 4  o 30.980  2.3406 9320.10    1389.94   8640.11    1994.06   9962.71    1938.48   29.702  3.5463 31.963  3.1826 -2.260777      4.765034  
1 1 1 12  -24 5  o 35.014  2.3495 11891.69   1579.57   10103.62   2261.66   13594.44   2207.04   32.134  3.7127 37.395  3.0835 -5.261002      4.826190  
1 1 1 12  -24 6  o 86.191  2.9869 71820.23   4964.23   71969.66   7070.33   71674.95   6971.69   86.227  4.2590 86.053  4.2079 0.1746368      5.987103  
1 1 1 12  -24 7  o 39.702  2.3842 15275.33   1819.60   14659.75   2611.11   15856.50   2537.08   38.804  3.5226 40.390  3.2808 -1.585758      4.813810  
1 1 1 12  -24 8  o 57.586  2.5577 32083.66   2837.27   36662.10   4063.19   27726.75   3963.68   61.522  3.4334 53.446  3.8663 8.076313       5.170784  
1 1 1 12  -24 9  f 19.598  2.3370 3761.55    867.120   2762.44    1374.77   4421.63    1117.43   16.601  4.2654 21.216  2.7952 -4.614605      5.099707  
1 1 1 12  -24 10 o 37.632  2.4155 13731.21   1746.19   14390.37   2507.22   13110.30   2433.39   38.453  3.4116 36.683  3.4764 1.770298       4.870762  
1 1 1 12  -24 11 o 54.650  2.5403 28901.75   2673.76   28973.24   3824.12   28833.39   3739.82   54.656  3.6438 54.528  3.5711 0.1278496      5.101945  
1 1 1 12  -24 12 o 25.274  3.5217 6287.17    1672.31   6287.17    1672.31   0.0000     0.0000    25.274  3.5217 ?       ?      0.000000       3.521739  
1 1 1 12  -24 13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -24 14 o 38.839  2.3738 14620.09   1772.00   15366.88   2532.94   13904.28   2479.87   39.753  3.3299 37.791  3.4354 1.962540       4.784352  
1 1 1 12  -24 15 o 62.727  2.6075 38059.06   3151.80   35488.57   4471.97   40596.13   4442.81   60.502  3.8473 64.742  3.5672 -4.239948      5.246574  
1 1 1 12  -24 16 o 26.170  2.4019 6668.96    1200.41   6618.91    1718.63   6716.63    1677.39   25.944  3.5209 26.154  3.4015 -0.2097359     4.895578  
1 1 1 12  -24 17 o 44.054  2.0282 18780.10   1720.89   18228.81   2146.91   19770.91   2878.20   43.373  2.5747 45.127  3.3260 -1.754463      4.206077  
1 1 1 12  -24 18 o 39.576  2.3702 15177.96   1803.19   15077.86   2563.68   15275.96   2536.73   39.369  3.4054 39.634  3.3454 -0.2648087     4.773757  
1 1 1 12  -24 19 o 27.420  2.4023 7315.73    1259.29   6356.12    1779.90   8277.50    1781.91   25.384  3.7430 29.100  3.2248 -3.716055      4.940536  
1 1 1 12  -24 20 o 10.438  3.1693 1055.51    694.849   733.104    956.881   1415.16    1010.65   9.9998  3.7157 12.200  3.8426 -2.199897      5.345323  
1 1 1 12  -24 21 o 15.365  4.0214 2363.10    1206.93   0.0000     0.0000    2363.10    1206.93   ?       ?      15.365  4.0214 0.000000       4.021419  
1 1 1 12  -23 0  o 43.216  2.3778 18088.16   1976.85   16988.64   2825.21   19142.89   2767.07   41.796  3.5332 44.406  3.2491 -2.610439      4.800028  
1 1 1 12  -23 1  o 28.911  2.3303 8123.63    1290.08   7220.08    1854.68   8970.57    1795.64   27.103  3.6350 30.321  3.1106 -3.217918      4.784299  
1 1 1 12  -23 2  o 74.729  2.7911 53999.43   4020.95   57560.69   5752.02   50595.98   5623.14   77.111  3.8750 72.273  4.0449 4.837349       5.601482  
1 1 1 12  -23 3  o 68.578  2.6943 45482.25   3561.35   47450.80   5096.07   43603.13   4978.99   69.998  3.7839 67.087  3.8593 2.910942       5.404781  
1 1 1 12  -23 4  o 38.710  2.3711 14523.63   1764.10   15530.34   2553.00   13603.72   2440.45   39.965  3.3383 37.378  3.4186 2.586742       4.778174  
1 1 1 12  -23 5  o 35.351  2.3435 12120.31   1590.93   10584.70   2279.96   13577.57   2221.02   32.907  3.6489 37.369  3.1056 -4.462605      4.791585  
1 1 1 12  -23 6  o 65.814  2.6546 41893.68   3367.17   40638.64   4810.46   43099.29   4714.79   64.759  3.8640 66.708  3.6740 -1.949249      5.331845  
1 1 1 12  -23 7  o 34.961  2.3679 11856.80   1589.33   10195.32   2292.19   13395.17   2205.63   32.277  3.7468 37.116  3.1056 -4.838703      4.866519  
1 1 1 12  -23 8  o 125.398 3.7478 151973.41  9065.81   150775.70  12896.54  153143.30  12746.75  124.843 5.3616 125.826 5.2572 -0.9825897     7.508983  
1 1 1 12  -23 9  o 25.248  2.0753 6197.08    1002.99   5397.34    1261.46   7571.67    1653.81   23.471  2.8407 27.827  3.1318 -4.355629      4.228194  
1 1 1 12  -23 10 o 37.444  3.5154 13657.34   2512.34   13657.34   2512.34   0.0000     0.0000    37.444  3.5154 ?       ?      0.000000       3.515448  
1 1 1 12  -23 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -23 12 o 12.955  2.3492 1670.93    566.088   2112.08    982.988   1452.03    692.436   14.502  3.5411 12.027  2.9932 2.474561       4.636671  
1 1 1 12  -23 13 o 31.987  1.8295 9912.24    1125.43   9749.69    2043.48   9983.02    1348.35   31.593  3.4029 32.079  2.1896 -0.4860516     4.046461  
1 1 1 12  -23 14 o 33.672  1.8921 10982.72   1225.45   11476.86   1529.55   10096.97   2047.83   34.398  2.3160 32.163  3.3457 2.234550       4.069144  
1 1 1 12  -23 15 o 38.557  1.9296 14391.35   1432.28   14921.79   1771.76   13390.92   2433.21   39.240  2.3487 37.081  3.4369 2.159782       4.162825  
1 1 1 12  -23 16 o 57.241  2.5310 31700.44   2790.92   30773.05   3959.20   32616.46   3934.83   56.334  3.6590 58.012  3.5289 -1.677734      5.083446  
1 1 1 12  -23 17 o 95.070  3.1325 87369.73   5743.52   88648.46   8129.96   86095.66   8115.20   95.714  4.4101 94.320  4.4679 1.393890       6.277841  
1 1 1 12  -23 18 o 32.962  1.8939 10525.60   1200.52   11543.37   1485.60   8610.04    2038.09   34.503  2.2417 29.639  3.6368 4.863821       4.272197  
1 1 1 12  -23 19 o 28.075  2.3727 7665.08    1274.40   7901.19    1818.61   7437.28    1786.36   28.405  3.3816 27.540  3.4331 0.8649044      4.818828  
1 1 1 12  -23 20 o 18.653  2.6522 3427.09    928.495   4521.33    1314.09   2336.17    1312.10   21.391  3.2859 15.337  4.2720 6.054055       5.389561  
1 1 1 12  -23 21 o 39.081  2.3858 14802.98   1792.05   15460.19   2525.25   14136.22   2543.55   39.877  3.3089 38.102  3.4956 1.774639       4.813330  
1 1 1 12  -23 22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -22 0  o 57.827  2.5411 32351.39   2830.81   31501.22   4038.58   33172.56   3969.08   56.998  3.6888 58.506  3.5293 -1.508514      5.105158  
1 1 1 12  -22 1  o 102.816 3.2961 102180.40  6536.31   102126.40  9304.21   102232.90  9184.43   102.734 4.7021 102.791 4.6386 -0.5654144E-01 6.605012  
1 1 1 12  -22 2  o 99.356  3.2282 95421.59   6185.88   97852.06   8812.60   93060.93   8685.12   100.564 4.5495 98.063  4.5989 2.500313       6.468931  
1 1 1 12  -22 3  o 47.259  2.4235 21622.43   2204.47   22896.84   3157.57   20410.58   3079.09   48.577  3.3870 45.842  3.5046 2.735584       4.873803  
1 1 1 12  -22 4  o 60.930  2.5857 35912.88   3035.66   32059.15   4331.97   39631.24   4255.21   57.487  3.9256 63.971  3.4572 -6.484867      5.230897  
1 1 1 12  -22 5  o 121.426 3.7521 142506.50  8788.08   142526.41  12834.47  142489.00  12058.27  121.368 5.4900 121.367 5.1564 0.1342773E-02  7.531818  
1 1 1 12  -22 6  o 65.180  2.6450 41090.96   3322.58   38866.18   4750.67   43221.23   4648.67   63.323  3.9037 66.806  3.6167 -3.482521      5.321587  
1 1 1 12  -22 7  o 117.305 3.6499 133001.41  8258.38   127446.60  12011.85  137980.70  11372.59  114.757 5.4355 119.437 4.9412 -4.680130      7.345735  
1 1 1 12  -22 8  o 114.842 5.0342 127595.60  11138.04  127595.60  11138.04  0.0000     0.0000    114.842 5.0342 ?       ?      0.000000       5.034247  
1 1 1 12  -22 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -22 10 o 8.1969  2.9956 518.965    617.590   0.0000     0.0000    518.965    617.590   ?       ?      8.1969  2.9956 0.000000       2.995596  
1 1 1 12  -22 11 o 67.613  2.6633 44211.35   3470.82   40144.43   4937.94   48182.66   4879.54   64.354  3.9928 70.548  3.5933 -6.193268      5.371679  
1 1 1 12  -22 12 o 30.079  2.2660 8786.09    1306.62   7514.14    1854.75   10039.27   1841.01   27.669  3.5530 32.104  3.0043 -4.434860      4.652875  
1 1 1 12  -22 13 o 72.071  2.7340 50228.24   3798.41   51664.93   5394.62   48815.65   5349.19   73.047  3.8376 70.994  3.9167 2.052834       5.483420  
1 1 1 12  -22 14 f 34.683  2.3468 11668.80   1562.68   11656.07   2234.31   11680.98   2186.39   34.578  3.3894 34.623  3.3102 -0.4494858E-01 4.737639  
1 1 1 12  -22 15 o 39.954  1.9417 15450.43   1493.72   17324.47   2629.69   14557.75   1814.94   42.233  3.2492 38.752  2.4375 3.481049       4.061865  
1 1 1 12  -22 16 o 56.188  1.9987 30523.78   2165.32   33103.79   3094.50   28048.67   3030.94   58.487  2.7474 53.816  2.9273 4.670731       4.014629  
1 1 1 12  -22 17 o 19.885  2.5505 3880.90    956.923   3206.66    1371.54   4520.40    1335.76   17.868  4.0664 21.381  3.3445 -3.512518      5.265113  
1 1 1 12  -22 18 o 41.220  2.3721 16461.11   1880.36   15646.25   2669.28   17263.80   2649.28   40.103  3.4810 42.156  3.2800 -2.052990      4.782864  
1 1 1 12  -22 19 o 51.653  2.4609 25821.52   2447.77   23933.05   3469.76   27692.47   3453.63   49.652  3.6440 53.447  3.3630 -3.795410      4.958665  
1 1 1 12  -22 20 o 45.252  1.9971 19811.66   1740.95   21150.10   2176.95   17436.84   2899.77   46.739  2.4201 42.344  3.5796 4.394920       4.320873  
1 1 1 12  -22 21 o 38.517  2.3705 14379.37   1754.76   13535.40   2481.03   15224.13   2482.18   37.277  3.4868 39.571  3.2774 -2.294170      4.785312  
1 1 1 12  -22 22 o 24.324  2.1431 5757.30    996.433   5277.50    1587.12   6069.47    1280.18   23.092  3.6825 24.925  2.7027 -1.832973      4.567878  
1 1 1 12  -21 0  o 58.168  2.5531 32734.83   2861.09   32612.51   4087.91   32852.28   4005.72   58.000  3.6684 58.219  3.5801 -0.2191620     5.125837  
1 1 1 12  -21 1  o 154.052 4.3544 229340.50  12941.51  237458.30  18361.01  221326.09  18243.68  156.699 6.0789 151.267 6.2586 5.432114       8.724842  
1 1 1 12  -21 2  o 64.192  2.6328 39855.52   3256.85   42952.80   4652.88   36880.31   4560.27   66.596  3.6315 61.681  3.8475 4.915073       5.290639  
1 1 1 12  -21 3  o 36.461  2.3414 12889.54   1639.95   12946.06   2351.28   12836.00   2288.48   36.460  3.3777 36.310  3.2995 0.1494522      4.721874  
1 1 1 12  -21 4  o 25.640  1.9005 6382.84    934.341   8955.11    1744.50   5348.15    1106.42   30.303  3.0212 23.403  2.4861 6.900505       3.912525  
1 1 1 12  -21 5  o 120.401 3.6270 140104.70  8423.75   153353.41  11961.64  127069.40  11864.92  125.926 4.9282 114.589 5.3766 11.33671       7.293442  
1 1 1 12  -21 6  o 108.420 3.3942 113616.80  7098.08   115851.00  10096.71  111433.50  9980.71   109.429 4.7893 107.317 4.8281 2.112389       6.800559  
1 1 1 12  -21 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -21 8  o 105.100 4.6797 106872.50  9474.58   0.0000     0.0000    106872.50  9474.58   ?       ?      105.100 4.6797 0.000000       4.679695  
1 1 1 12  -21 9  o 47.201  2.3858 21567.61   2167.73   23024.17   3107.71   20187.36   3025.21   48.717  3.3230 45.592  3.4617 3.125092       4.798553  
1 1 1 12  -21 10 o 20.076  2.3193 3943.70    882.710   3280.11    1260.68   4581.94    1236.36   18.098  3.7310 21.570  3.0533 -3.471270      4.821102  
1 1 1 12  -21 11 o 56.875  2.1912 31281.64   2402.24   32239.76   3912.18   30701.73   3043.62   57.675  3.5293 56.317  2.8073 1.357170       4.509646  
1 1 1 12  -21 12 o 105.406 3.3243 107390.50  6758.56   101703.90  9583.20   113017.80  9533.08   102.514 4.8544 108.090 4.5772 -5.575905      6.672038  
1 1 1 12  -21 13 o 38.367  2.2989 14265.03   1695.54   12820.67   2403.63   15695.59   2392.11   36.272  3.4737 40.197  3.1055 -3.925156      4.659522  
1 1 1 12  -21 14 o 57.087  2.5208 31529.28   2772.23   31736.28   3937.79   31325.87   3903.48   57.218  3.5816 56.845  3.5738 0.3721313      5.059641  
1 1 1 12  -21 15 o 81.334  2.8842 63957.96   4523.14   66211.92   6407.96   61719.81   6385.46   82.709  4.0238 79.841  4.1556 2.868591       5.784495  
1 1 1 12  -21 16 o 25.514  1.9279 6321.69    942.899   7370.89    1697.79   5853.76    1133.83   27.435  3.2687 24.502  2.4281 2.933084       4.071830  
1 1 1 12  -21 17 o 127.274 3.7664 156553.20  9247.30   153008.00  13078.87  160097.20  13076.44  125.764 5.3975 128.655 5.2742 -2.890854      7.546537  
1 1 1 12  -21 18 o 32.117  2.3499 10013.49   1447.41   10803.70   2059.28   9241.92    2034.84   33.292  3.2441 30.740  3.4893 2.551725       4.764389  
1 1 1 12  -21 19 o 57.551  2.5269 32043.94   2801.64   29155.98   3966.53   34919.06   3957.71   54.820  3.7696 60.038  3.4277 -5.217731      5.094956  
1 1 1 12  -21 20 o 15.192  2.6995 2295.70    762.986   1778.19    1043.80   2889.49    1118.07   13.417  3.8360 16.984  3.5243 -3.567503      5.209205  
1 1 1 12  -21 21 o 36.173  1.8445 12667.76   1284.27   9977.20    2248.04   13971.30   1564.74   31.929  3.7151 37.978  2.1421 -6.048714      4.288413  
1 1 1 12  -21 22 o 59.064  2.5583 33748.35   2911.14   27920.42   4104.96   39645.01   4129.10   53.624  3.9925 63.988  3.3531 -10.36388      5.213766  
1 1 1 12  -21 23 f 63.155  3.7154 38647.00   4511.43   0.0000     0.0000    38647.00   4511.43   ?       ?      63.155  3.7154 0.000000       3.715351  
1 1 1 12  -20 0  o 42.204  2.3742 17253.32   1927.30   18499.13   2749.00   16049.01   2702.82   43.646  3.2855 40.620  3.4790 3.026703       4.785119  
1 1 1 12  -20 1  o 83.889  2.9457 68037.73   4764.84   73680.56   6783.49   62542.14   6694.40   87.259  4.0364 80.363  4.3294 6.896255       5.919133  
1 1 1 12  -20 2  o 170.306 4.7128 280278.91  15485.37  289698.09  21954.37  270953.19  21845.29  173.085 6.5800 167.376 6.7723 5.709381       9.442429  
1 1 1 12  -20 3  o 162.298 4.5379 254546.00  14209.15  249089.20  20139.21  259954.91  20050.63  160.480 6.5117 163.955 6.3445 -3.475052      9.091455  
1 1 1 12  -20 4  o 88.166  3.0114 75147.00   5119.85   81040.82   7275.00   69363.48   7206.61   91.519  4.1268 84.640  4.4242 6.879448       6.050139  
1 1 1 12  -20 5  o 75.610  3.9961 55356.62   5814.31   55356.62   5814.31   0.0000     0.0000    75.610  3.9961 ?       ?      0.000000       3.996076  
1 1 1 12  -20 6  o 152.723 6.1031 225580.70  17964.40  0.0000     0.0000    225580.70  17964.40  ?       ?      152.723 6.1031 0.000000       6.103149  
1 1 1 12  -20 7  o 64.269  2.6166 39950.64   3240.88   37078.05   4629.83   42710.58   4538.14   61.844  3.8963 66.412  3.5513 -4.568085      5.271850  
1 1 1 12  -20 8  o 81.826  2.8985 64733.74   4573.11   60217.13   6524.83   69094.66   6411.38   78.852  4.3010 84.499  3.9397 -5.646431      5.832701  
1 1 1 12  -20 9  o 128.036 4.0654 158453.09  10039.44  163524.91  14206.79  153393.91  14189.06  130.011 5.6720 125.903 5.8516 4.107864       8.149409  
1 1 1 12  -20 10 o 60.949  2.5544 35933.58   2999.98   35089.61   4281.71   36747.41   4204.55   60.168  3.7028 61.588  3.5501 -1.419174      5.129702  
1 1 1 12  -20 11 o 83.388  2.9095 67225.40   4678.24   65642.98   6651.76   68774.26   6580.87   82.344  4.1967 84.297  4.0543 -1.953049      5.835234  
1 1 1 12  -20 12 o 38.390  2.2915 14281.94   1691.17   13354.57   2404.22   15190.21   2379.32   37.033  3.3995 39.538  3.1419 -2.504681      4.629080  
1 1 1 12  -20 13 f 43.285  1.9081 18126.40   1591.10   19758.97   2791.59   17340.85   1936.42   45.121  3.2249 42.311  2.3794 2.810059       4.007720  
1 1 1 12  -20 14 o 55.364  2.4889 29657.57   2654.28   34235.78   3786.46   25234.33   3721.82   59.452  3.3110 50.979  3.8079 8.473595       5.046054  
1 1 1 12  -20 15 o 92.551  3.0792 82802.82   5495.97   88563.07   7783.01   77073.67   7761.98   95.676  4.2226 89.227  4.5192 6.449089       6.184982  
1 1 1 12  -20 16 o 55.905  2.1928 30224.76   2362.86   30650.64   3821.75   29961.23   3006.31   56.229  3.5373 55.632  2.8073 0.5968552      4.515905  
1 1 1 12  -20 17 o 28.710  2.3552 8012.89    1294.40   8053.59    1851.93   7974.02    1809.92   28.678  3.4106 28.541  3.3472 0.1365509      4.778664  
1 1 1 12  -20 18 o 48.930  2.4275 23175.36   2286.67   25234.78   3242.80   21138.56   3224.95   51.014  3.3094 46.649  3.6077 4.364773       4.895726  
1 1 1 12  -20 19 o 23.072  2.4520 5198.33    1075.86   7137.23    1537.72   3339.16    1505.77   27.022  2.9971 18.231  4.3397 8.790548       5.273993  
1 1 1 12  -20 20 o 54.418  1.9607 28631.88   2057.18   30261.81   2928.77   27044.61   2890.19   55.916  2.7204 52.846  2.8424 3.069626       3.934406  
1 1 1 12  -20 21 o 72.201  2.7342 50408.74   3805.54   50732.27   5384.18   50085.76   5379.51   72.381  3.8658 71.916  3.8878 0.4651947      5.482699  
1 1 1 12  -20 22 o 61.691  2.5859 36813.86   3073.98   36322.95   4343.39   37306.51   4351.16   61.221  3.6908 62.050  3.6471 -0.8288994     5.188770  
1 1 1 12  -20 23 o 20.354  2.3147 4052.14    893.719   3462.05    1369.62   4489.72    1179.42   18.584  3.9388 21.363  2.9364 -2.779264      4.912831  
1 1 1 12  -19 0  o 92.900  3.1140 83429.09   5578.87   87136.17   7918.76   79775.91   7861.00   94.896  4.3324 90.783  4.4978 4.113037       6.244970  
1 1 1 12  -19 1  o 210.262 5.6304 427203.31  22842.37  428908.91  32343.03  425505.91  32265.09  210.607 7.9664 209.768 7.9792 0.8388519      11.27522  
1 1 1 12  -19 2  o 313.517 8.0659 949747.38  48795.63  994215.31  69051.20  905392.19  68963.76  320.684 11.167 305.986 11.692 14.69785       16.16787  
1 1 1 12  -19 3  o 136.404 5.6405 179967.80  14826.53  179967.80  14826.53  0.0000     0.0000    136.404 5.6405 ?       ?      0.000000       5.640548  
1 1 1 12  -19 4  o 52.905  3.4952 27145.14   3551.08   0.0000     0.0000    27145.14   3551.08   ?       ?      52.905  3.4952 0.000000       3.495188  
1 1 1 12  -19 5  o 77.641  2.8246 58284.52   4228.21   63968.05   6025.73   52771.79   5934.49   81.301  3.8487 73.808  4.1805 7.492584       5.682373  
1 1 1 12  -19 6  o 98.129  3.1826 93078.02   6023.28   102711.00  8564.88   83652.19   8472.27   103.045 4.3134 92.956  4.7351 10.08967       6.405218  
1 1 1 12  -19 7  o 87.822  2.9206 74556.80   4946.46   71725.41   6847.61   77646.45   7153.07   86.087  4.1309 89.577  4.1462 -3.489998      5.852755  
1 1 1 12  -19 8  o 104.252 4.7151 105161.60  9468.51   105161.60  9468.51   0.0000     0.0000    104.252 4.7151 ?       ?      0.000000       4.715116  
1 1 1 12  -19 9  o 63.388  2.5898 38863.70   3163.64   40316.51   4517.85   37465.85   4431.54   64.514  3.6410 62.180  3.7073 2.334045       5.196197  
1 1 1 12  -19 10 o 56.775  2.4887 31184.87   2722.05   34473.91   3885.84   28015.87   3814.27   59.655  3.3869 53.737  3.6980 5.917606       5.014546  
1 1 1 12  -19 11 o 20.063  1.7466 3916.36    670.023   4224.96    1261.40   3795.07    790.809   20.665  3.2694 19.712  2.1101 0.9528542      3.891195  
1 1 1 12  -19 12 o 112.602 3.5158 122550.90  7635.97   113221.70  11033.62  131126.41  10578.54  108.155 5.2987 116.437 4.7142 -8.282150      7.092207  
1 1 1 12  -19 13 o 102.805 3.2774 102157.00  6498.52   102282.60  9254.36   102034.90  9127.55   102.814 4.6731 102.692 4.6142 0.1221390      6.567227  
1 1 1 12  -19 14 o 77.210  2.7952 57638.39   4161.03   57572.66   5894.04   57703.70   5875.17   77.114  3.9711 77.203  3.9537 -0.8884430E-01 5.603740  
1 1 1 12  -19 15 o 34.198  2.3101 11344.22   1516.74   12097.25   2189.51   10649.47   2103.08   35.245  3.2534 33.041  3.3418 2.204216       4.663941  
1 1 1 12  -19 16 o 86.903  2.8983 73005.17   4857.34   71300.00   7042.52   74552.33   6708.29   85.824  4.2624 87.778  3.9675 -1.954147      5.823127  
1 1 1 12  -19 17 o 72.225  2.7303 50442.08   3801.39   55971.17   5379.36   44926.88   5372.60   76.046  3.6738 68.087  4.1050 7.958771       5.508850  
1 1 1 12  -19 18 o 69.690  2.6893 46966.96   3612.71   44791.42   5110.01   49141.02   5108.27   67.996  3.9079 71.241  3.7259 -3.245148      5.399423  
1 1 1 12  -19 19 o 43.477  1.9673 18290.12   1647.55   18269.03   2816.89   18301.09   2031.21   43.365  3.3905 43.467  2.4294 -0.1026573     4.171054  
1 1 1 12  -19 20 o 64.530  2.4234 40265.32   3014.73   36454.47   3955.41   45547.70   4656.89   61.352  3.3511 68.590  3.5275 -7.237850      4.865499  
1 1 1 12  -19 21 o 41.872  2.3729 16984.09   1910.95   19384.31   2710.14   14610.78   2694.91   44.693  3.1603 38.728  3.6461 5.965683       4.825139  
1 1 1 12  -19 22 o 25.044  1.9156 6091.73    919.440   4584.53    1582.52   6859.75    1129.67   21.448  3.9666 26.561  2.2227 -5.112247      4.546887  
1 1 1 12  -19 23 o 42.261  2.3910 17301.21   1943.44   17682.76   2732.78   16910.79   2764.37   42.662  3.3436 41.705  3.4635 0.9572639      4.814045  
1 1 1 12  -19 24 o 19.975  3.8238 3982.77    1421.36   0.0000     0.0000    3982.77    1421.36   ?       ?      19.975  3.8238 0.000000       3.823801  
1 1 1 12  -18 0  o 82.296  2.9247 65479.53   4640.94   69778.68   6581.79   61228.40   6544.92   84.913  4.0251 79.515  4.2779 5.397995       5.873817  
1 1 1 12  -18 1  o 75.668  4.0124 55442.96   5842.41   55442.96   5842.41   0.0000     0.0000    75.668  4.0124 ?       ?      0.000000       4.012395  
1 1 1 12  -18 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -18 3  o 159.209 4.4622 244949.30  13706.38  263076.59  19409.62  226918.41  19357.98  164.947 6.1037 153.157 6.5599 11.78981       8.960358  
1 1 1 12  -18 4  o 140.375 4.0501 190431.70  10967.97  189292.59  15531.63  191564.80  15490.56  139.894 5.7613 140.734 5.7114 -0.8405609     8.112459  
1 1 1 12  -18 5  o 101.582 3.2564 99742.49   6380.10   93768.66   9049.90   105645.30  8995.98   98.428  4.7752 104.503 4.4678 -6.075035      6.539414  
1 1 1 12  -18 6  o 65.722  2.6311 41775.54   3332.71   40416.07   4746.40   43097.57   4680.62   64.583  3.8226 66.708  3.6471 -2.125145      5.283381  
1 1 1 12  -18 7  o 114.662 3.5183 127071.20  7781.52   121003.00  11054.75  133030.80  10955.37  111.826 5.1326 117.275 4.8476 -5.449425      7.059964  
1 1 1 12  -18 8  o 51.976  2.4441 26143.41   2446.39   23555.83   3498.48   28619.44   3422.23   49.252  3.7053 54.343  3.2761 -5.090908      4.945909  
1 1 1 12  -18 9  o 126.159 3.7432 153823.00  9109.83   155414.50  12934.72  152256.50  12832.38  126.756 5.2956 125.458 5.3084 1.297272       7.498158  
1 1 1 12  -18 10 o 73.195  2.7366 51804.37   3861.51   50547.34   5496.73   53029.25   5425.95   72.244  3.9549 74.009  3.8091 -1.765182      5.490963  
1 1 1 12  -18 11 f 36.213  1.7026 12690.97   1187.42   13344.29   1419.05   11165.21   2168.59   37.122  1.9867 33.838  3.3630 3.284039       3.905981  
1 1 1 12  -18 12 o 51.653  2.0250 25801.85   2016.08   26718.89   2526.22   24193.26   3345.78   52.544  2.4967 49.933  3.4916 2.610519       4.292409  
1 1 1 12  -18 13 o 75.870  2.6113 55648.33   3820.41   56800.26   5149.76   54238.38   5697.40   76.617  3.4896 74.842  3.9559 1.774635       5.275062  
1 1 1 12  -18 14 o 28.662  2.2152 7979.89    1216.68   7334.17    1743.16   8593.28    1698.97   27.353  3.3712 29.680  3.0055 -2.327032      4.516369  
1 1 1 12  -18 15 o 45.109  2.3428 19701.51   2033.97   19230.07   2878.82   20171.42   2874.12   44.498  3.3751 45.587  3.2867 -1.088707      4.711035  
1 1 1 12  -18 16 f 101.339 3.2494 99264.84   6351.10   103866.40  8950.03   94597.33   9013.94   103.617 4.4832 98.865  4.7349 4.752251       6.520609  
1 1 1 12  -18 17 o 54.846  2.4849 29105.31   2625.13   32800.34   3718.83   25435.39   3706.18   58.188  3.3232 51.185  3.7759 7.003063       5.030034  
1 1 1 12  -18 18 o 21.609  1.9772 4546.57    815.980   5209.54    1362.23   4175.58    1019.02   23.014  3.1474 20.630  2.6165 2.384010       4.092927  
1 1 1 12  -18 19 o 91.554  3.0567 81028.46   5396.91   71814.05   7624.74   90279.87   7640.04   86.116  4.6014 96.606  4.1044 -10.48959      6.165967  
1 1 1 12  -18 20 o 78.639  2.8337 59790.88   4296.45   60448.45   6071.72   59131.41   6080.50   79.020  3.9916 78.150  4.0426 0.8704224      5.681169  
1 1 1 12  -18 21 o 15.201  2.5253 2291.23    715.358   3639.66    1026.82   1019.55    997.167   19.206  2.8552 10.944  3.8281 8.261183       4.775609  
1 1 1 12  -18 22 o 26.620  1.9276 6878.62    984.280   7903.20    1227.06   5029.70    1648.36   28.521  2.2459 22.495  3.9377 6.025549       4.533170  
1 1 1 12  -18 23 o 20.398  2.3018 4068.94    890.955   3539.39    1366.92   4460.09    1174.80   18.798  3.8935 21.291  2.9351 -2.493019      4.875880  
1 1 1 12  -18 24 o 30.421  2.3778 8990.54    1385.84   8496.08    1938.14   9507.83    1982.36   29.459  3.4735 31.201  3.3420 -1.742029      4.820128  
1 1 1 12  -17 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -17 1  o 23.680  3.2308 5514.96    1438.99   0.0000     0.0000    5514.96    1438.99   ?       ?      23.680  3.2308 0.000000       3.230817  
1 1 1 12  -17 2  o 30.255  3.2393 8940.21    1863.28   8940.21    1863.28   0.0000     0.0000    30.255  3.2393 ?       ?      0.000000       3.239325  
1 1 1 12  -17 3  o 109.002 3.4054 114840.40  7159.90   108054.30  10133.36  121605.90  10117.90  105.667 4.9798 112.124 4.6829 -6.457108      6.835781  
1 1 1 12  -17 4  o 221.585 5.8859 474446.91  25165.13  453594.69  35597.57  495278.81  35580.16  216.570 8.5279 226.331 8.1535 -9.760941      11.79852  
1 1 1 12  -17 5  f 188.308 5.1157 342655.31  18586.50  336657.19  26306.86  348633.81  26263.76  186.578 7.3151 189.878 7.1752 -3.300156      10.24668  
1 1 1 12  -17 6  o 161.283 4.4978 251369.70  13995.67  271628.69  19831.99  231269.70  19753.98  167.609 6.1372 154.618 6.6309 12.99071       9.035214  
1 1 1 12  -17 7  o 164.602 4.8285 261842.91  15332.17  273589.19  20470.29  246832.41  23140.29  168.207 6.3128 159.706 7.5239 8.501495       9.821412  
1 1 1 12  -17 8  o 53.909  2.4663 28121.35   2560.90   25547.85   3656.33   30599.50   3587.96   51.303  3.7156 56.195  3.3209 -4.892509      4.983386  
1 1 1 12  -17 9  o 133.353 3.8979 171860.70  10027.68  165460.00  14227.80  178178.41  14135.22  130.780 5.6466 135.732 5.4033 -4.952225      7.815375  
1 1 1 12  -17 10 o 84.163  2.8365 68475.77   4603.81   72820.65   6749.77   64696.04   6295.50   86.747  4.0401 81.756  3.9994 4.991432       5.684921  
1 1 1 12  -17 11 o 103.765 3.2847 104072.70  6573.90   96040.74   9326.43   112003.70  9267.64   99.612  4.8628 107.607 4.4693 -7.995529      6.604706  
1 1 1 12  -17 12 o 68.736  2.4605 45680.38   3260.88   47460.32   5005.96   44368.43   4297.77   70.009  3.7159 67.705  3.2968 2.303787       4.967590  
1 1 1 12  -17 13 o 148.269 4.2022 212445.50  12020.38  214455.91  17021.47  210445.50  16977.37  148.910 5.9308 147.508 5.9721 1.402817       8.416643  
1 1 1 12  -17 14 o 25.981  1.6794 6545.20    838.144   6533.47    1576.06   6549.82    989.695   25.810  3.2326 25.968  1.9886 -0.1579056     3.795268  
1 1 1 12  -17 15 o 78.345  2.8089 59344.27   4242.95   55373.05   6004.36   63305.12   5996.52   75.614  4.1275 80.878  3.8503 -5.263367      5.644513  
1 1 1 12  -17 16 o 34.531  1.8440 11546.31   1225.25   13191.40   1528.07   8584.25    2050.43   36.898  2.1538 29.590  3.6665 7.308287       4.252298  
1 1 1 12  -17 17 o 26.265  2.3519 6714.85    1180.35   5341.96    1688.21   8027.79    1650.94   23.204  3.9059 28.674  3.0270 -5.470045      4.941509  
1 1 1 12  -17 18 o 10.170  3.0718 1004.15    653.966   1489.74    988.506   626.202    872.089   12.410  3.7825 9.4230  3.5380 2.987336       5.179286  
1 1 1 12  -17 19 o 61.723  2.5712 36851.16   3058.18   37301.23   4323.40   36400.46   4326.45   62.047  3.6238 61.288  3.6722 0.7592163      5.159166  
1 1 1 12  -17 20 o 46.651  2.3874 21069.70   2143.69   22629.55   3051.16   19549.15   3012.47   48.298  3.2908 44.858  3.5052 3.440109       4.807893  
1 1 1 12  -17 21 o 37.145  2.3382 13375.45   1668.78   13295.64   2360.07   13455.25   2359.95   36.956  3.3429 37.181  3.3216 -0.2248802     4.712549  
1 1 1 12  -17 22 o 42.515  1.8991 17488.15   1555.35   14657.58   2669.61   18942.69   1913.69   38.794  3.6045 44.234  2.2475 -5.440483      4.247835  
1 1 1 12  -17 23 o 99.922  3.2193 96509.23   6204.26   99272.55   8758.31   93725.84   8790.06   101.295 4.4883 98.412  4.6381 2.883209       6.454188  
1 1 1 12  -17 24 o 17.679  2.5420 3079.84    842.936   3622.04    1247.92   2624.86    1143.15   19.065  3.5189 16.165  3.7367 2.900808       5.132796  
1 1 1 12  -16 0  o 31.968  2.3147 9920.01    1419.34   12076.05   2058.86   7967.38    1959.33   35.232  3.0562 28.493  3.6440 6.738647       4.755938  
1 1 1 12  -16 1  o 93.596  3.1144 84682.17   5621.46   86093.03   7969.28   83284.90   7930.75   94.322  4.3870 92.765  4.4398 1.556931       6.241569  
1 1 1 12  -16 2  o 95.093  3.1393 87412.31   5757.21   92332.09   8155.48   82525.10   8128.44   97.690  4.3336 92.334  4.5727 5.355965       6.299976  
1 1 1 12  -16 3  o 46.520  2.3777 20951.78   2129.07   23205.72   3013.24   18704.66   3008.68   48.918  3.2073 43.866  3.5827 5.051376       4.808591  
1 1 1 12  -16 4  o 61.585  2.5678 36685.83   3047.23   42419.93   4313.48   30973.21   4305.40   66.194  3.3855 56.497  3.9713 9.697201       5.218543  
1 1 1 12  -16 5  o 182.270 5.2964 321068.69  18623.80  330034.00  24656.21  309158.31  28418.77  184.746 6.9229 178.743 8.2551 6.003342       10.77375  
1 1 1 12  -16 6  o 91.402  3.0598 80760.98   5393.40   85662.88   7652.22   75922.13   7602.86   94.094  4.2219 88.559  4.4598 5.534195       6.141160  
1 1 1 12  -16 7  o 70.462  2.5188 48002.05   3421.94   44768.82   4542.66   52243.54   5202.96   68.002  3.4705 73.464  3.6790 -5.461433      5.057652  
1 1 1 12  -16 8  o 68.474  2.6625 45343.08   3514.15   51808.58   5008.04   39071.58   4932.34   73.163  3.5551 63.482  4.0442 9.680485       5.384658  
1 1 1 12  -16 9  o 124.825 3.8336 150596.20  9230.41   154463.00  13535.57  147234.80  12620.01  126.355 5.5606 123.368 5.3094 2.986626       7.688272  
1 1 1 12  -16 10 o 46.969  2.3675 21355.87   2140.54   23653.29   3053.85   19137.01   3001.19   49.388  3.2193 44.378  3.5309 5.010517       4.778251  
1 1 1 12  -16 11 o 119.324 3.5939 137610.50  8272.32   134008.59  11725.55  141179.59  11672.29  117.692 5.1715 120.813 5.0137 -3.120499      7.202898  
1 1 1 12  -16 12 o 69.880  3.8000 47291.61   5108.94   47291.61   5108.94   0.0000     0.0000    69.880  3.8000 ?       ?      0.000000       3.800030  
1 1 1 12  -16 13 f 59.298  2.5084 34014.36   2866.02   32747.13   4066.56   35265.05   4039.92   58.121  3.6412 60.332  3.4821 -2.210941      5.038217  
1 1 1 12  -16 14 o 39.836  1.8201 15354.94   1396.55   15851.32   2494.01   15128.20   1685.60   40.388  3.2243 39.519  2.2175 0.8686180      3.913218  
1 1 1 12  -16 15 o 75.883  2.6281 55667.94   3845.54   53157.79   5182.91   58742.25   5735.85   74.108  3.6325 77.903  3.8242 -3.795189      5.274456  
1 1 1 12  -16 16 o 48.482  2.3739 22750.78   2215.85   21063.39   3131.72   24442.40   3135.65   46.573  3.5077 50.207  3.2514 -3.633690      4.782862  
1 1 1 12  -16 17 o 58.285  2.1712 32848.76   2439.64   26487.17   3903.69   36925.80   3125.11   52.229  3.8983 61.784  2.6251 -9.554646      4.699823  
1 1 1 12  -16 18 o 90.882  3.0395 79844.48   5327.20   75882.01   7522.77   83830.27   7544.87   88.538  4.4136 93.080  4.2081 -4.541985      6.098187  
1 1 1 12  -16 19 o 63.711  2.1803 39240.93   2678.64   41521.98   3803.93   36997.29   3772.60   65.506  3.0150 61.818  3.1707 3.687836       4.375319  
1 1 1 12  -16 20 o 75.265  2.7747 54773.50   4026.22   58448.27   5683.45   51071.46   5704.50   77.708  3.7987 72.611  4.0845 5.097214       5.577909  
1 1 1 12  -16 21 o 55.353  2.4911 29645.28   2656.07   31478.08   3748.47   27797.20   3764.07   56.993  3.4214 53.529  3.6633 3.464588       5.012536  
1 1 1 12  -16 22 o 36.712  2.3364 13066.81   1647.90   12142.37   2327.18   13996.53   2333.81   35.292  3.4588 37.936  3.2158 -2.644371      4.722801  
1 1 1 12  -16 23 o 49.570  2.4361 23784.32   2324.97   24856.92   3272.68   22691.40   3303.53   50.625  3.3665 48.345  3.5633 2.279766       4.902133  
1 1 1 12  -16 24 o 36.091  2.3601 12631.26   1635.91   13601.19   2287.97   11616.75   2339.95   37.394  3.1989 34.502  3.5631 2.892719       4.788380  
1 1 1 12  -16 25 o 59.169  2.5528 33868.48   2910.14   32640.86   4091.30   35125.66   4140.27   58.025  3.6698 60.207  3.5770 -2.182190      5.124682  
1 1 1 12  -15 0  o 213.686 5.7056 441224.59  23524.41  438182.41  33284.02  444261.09  33253.07  212.869 8.1113 214.345 8.0475 -1.475967      11.42606  
1 1 1 12  -15 1  o 18.027  2.2851 3188.26    777.691   3966.95    1106.33   2427.63    1093.43   20.056  2.9440 15.545  3.6966 4.511010       4.725658  
1 1 1 12  -15 2  o 215.289 5.7397 447871.69  23842.50  456755.50  33737.06  439007.41  33699.74  217.342 8.0516 213.066 8.2053 4.276230       11.49592  
1 1 1 12  -15 3  o 67.273  2.6530 43768.32   3439.95   45613.81   4867.10   41926.25   4862.56   68.631  3.6856 65.781  3.8444 2.850075       5.325734  
1 1 1 12  -15 4  o 145.667 4.3743 205075.20  12291.67  207056.30  18336.59  203458.59  16564.29  146.290 6.5067 145.036 5.9263 1.254150       8.801037  
1 1 1 12  -15 5  o 50.521  1.9472 24682.32   1896.28   27357.79   2347.11   19653.32   3217.91   53.179  2.2908 44.959  3.7400 8.219341       4.385804  
1 1 1 12  -15 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -15 7  o 179.134 4.9042 310083.81  16949.84  311994.09  24004.58  308184.19  23936.94  179.618 6.9332 178.516 6.9566 1.102615       9.821531  
1 1 1 12  -15 8  o 103.676 3.2859 103893.70  6570.62   111517.80  9330.63   96393.77   9254.37   107.372 4.5098 99.797  4.8159 7.574165       6.597866  
1 1 1 12  -15 9  o 99.380  3.1999 95464.98   6133.35   102466.80  8710.66   88580.22   8637.54   102.919 4.3926 95.664  4.6896 7.255516       6.425562  
1 1 1 12  -15 10 o 96.264  3.1404 89575.25   5830.40   88698.13   8276.58   90439.30   8214.64   95.737  4.4890 96.678  4.4114 -0.9407272     6.293797  
1 1 1 12  -15 11 o 128.157 3.9047 158740.30  9652.86   165135.09  13182.53  151347.80  14173.72  130.669 5.2345 125.057 5.8853 5.611786       7.876334  
1 1 1 12  -15 12 o 23.395  2.2647 5334.55    1010.44   5229.15    1433.96   5438.50    1424.06   23.035  3.3191 23.514  3.2206 -0.4788399     4.624782  
1 1 1 12  -15 13 o 71.597  2.6934 49568.11   3717.50   47035.66   5270.03   52076.34   5244.75   69.682  3.9321 73.344  3.7149 -3.661453      5.409438  
1 1 1 12  -15 14 o 73.865  2.5644 52747.89   3652.50   52968.62   4899.69   52471.81   5479.64   73.985  3.4386 73.615  3.8680 0.3698349      5.175481  
1 1 1 12  -15 15 o 27.208  1.6681 7175.04    872.277   7267.82    1646.60   7138.85    1028.44   27.249  3.1893 27.118  1.9773 0.1305733      3.752532  
1 1 1 12  -15 16 o 33.365  2.2433 10797.88   1437.08   10002.43   2030.31   11596.53   2034.39   32.012  3.3329 34.517  3.0843 -2.505409      4.541059  
1 1 1 12  -15 17 o 74.690  2.7542 53940.09   3965.94   52305.98   5614.66   55567.26   5602.73   73.492  3.9707 75.762  3.8418 -2.269623      5.525043  
1 1 1 12  -15 18 o 196.356 5.6558 372603.81  21424.74  383256.91  28188.71  358032.41  32967.83  199.090 7.3441 192.352 8.8990 6.738037       11.53815  
1 1 1 12  -15 19 f 26.252  2.3541 6708.26    1180.83   6892.32    1679.39   6528.29    1660.67   26.505  3.3560 25.776  3.4204 0.7291355      4.791834  
1 1 1 12  -15 20 o 71.182  2.7061 48997.14   3713.18   47148.37   5235.44   50868.40   5267.17   69.768  3.9012 72.483  3.7758 -2.715034      5.429215  
1 1 1 12  -15 21 o 62.343  2.5768 37594.23   3095.76   35251.99   4362.53   39970.16   4393.79   60.304  3.7647 64.240  3.5555 -3.935589      5.178302  
1 1 1 12  -15 22 o 65.892  2.4245 41980.77   3079.97   40866.88   4043.92   43519.50   4752.95   64.975  3.2329 67.033  3.6857 -2.057281      4.902654  
1 1 1 12  -15 23 o 8.2815  3.0484 518.589    641.350   361.155    923.041   665.539    891.779   8.8848  3.5534 9.6019  3.5833 -0.7171659     5.046492  
1 1 1 12  -15 24 o 35.616  2.3565 12302.66   1611.73   13301.57   2250.92   11251.68   2308.84   36.978  3.1829 33.948  3.5753 3.030491       4.786832  
1 1 1 12  -15 25 o 36.489  2.3170 12908.09   1624.28   14683.60   2317.97   11195.19   2276.74   38.871  3.1138 33.866  3.5330 5.005032       4.709361  
1 1 1 12  -14 0  o 101.367 3.2575 99321.81   6368.71   99028.66   9014.76   99613.92   8998.69   101.164 4.6265 101.464 4.6044 -0.3001251     6.527193  
1 1 1 12  -14 1  o 111.009 3.4468 119106.00  7380.41   116102.50  10454.17  122090.40  10420.85  109.541 4.9546 112.342 4.8144 -2.800995      6.908414  
1 1 1 12  -14 2  o 216.961 5.7786 454851.19  24190.69  454569.41  34229.78  455132.50  34191.86  216.816 8.1896 216.951 8.1754 -0.1349487     11.57185  
1 1 1 12  -14 3  o 174.538 4.8017 294379.31  16169.61  305333.50  22873.90  283437.81  22860.68  177.697 6.6773 171.188 6.9292 6.509277       9.622931  
1 1 1 12  -14 4  o 69.360  2.6797 46523.39   3582.71   46072.36   5064.72   46975.13   5068.71   68.969  3.8174 69.646  3.7827 -0.6763840     5.374161  
1 1 1 12  -14 5  o 195.233 5.2712 368317.59  19855.97  360676.00  28076.17  375964.00  28085.01  193.120 7.5425 197.183 7.3883 -4.062378      10.55825  
1 1 1 12  -14 6  o 224.920 5.9606 488833.81  25868.14  482416.31  36591.37  495245.41  36574.77  223.356 8.4986 226.315 8.3828 -2.958969      11.93722  
1 1 1 12  -14 7  o 173.711 4.7810 291597.09  16023.58  295675.19  22684.32  287535.81  22637.28  174.858 6.7301 172.428 6.8115 2.430359       9.575525  
1 1 1 12  -14 8  f 207.920 7.8702 418037.00  31544.67  0.0000     0.0000    418037.00  31544.67  ?       ?      207.920 7.8702 0.000000       7.870175  
1 1 1 12  -14 9  o 39.005  2.2970 14741.65   1722.57   16764.49   2460.86   12798.27   2412.03   41.553  3.0887 36.239  3.4896 5.314041       4.660207  
1 1 1 12  -14 10 o 45.562  3.3715 20154.87   2945.60   20154.87   2945.60   0.0000     0.0000    45.562  3.3715 ?       ?      0.000000       3.371540  
1 1 1 12  -14 11 o 179.290 5.6512 310702.59  19542.71  314372.81  27640.48  307034.00  27634.64  180.260 7.9595 178.135 8.0538 2.124832       11.32332  
1 1 1 12  -14 12 o 116.009 3.6028 130077.40  8061.94   129216.90  11702.37  130854.70  11122.34  115.561 5.2574 116.305 4.9633 -0.7444763     7.230096  
1 1 1 12  -14 13 o 73.518  2.7235 52261.61   3860.16   51799.34   5471.01   52719.87   5447.23   73.139  3.8873 73.791  3.8356 -0.6515579     5.461086  
1 1 1 12  -14 14 o 73.802  2.7266 52666.27   3879.46   48515.81   5495.00   56790.84   5477.82   70.768  4.0375 76.600  3.7140 -5.832245      5.485890  
1 1 1 12  -14 15 o 37.273  2.2650 13464.58   1622.68   10778.73   2295.31   16148.12   2294.32   33.212  3.6381 40.789  2.9322 -7.576969      4.672621  
1 1 1 12  -14 16 o 59.831  3.5646 34689.50   4100.12   34689.50   4100.12   0.0000     0.0000    59.831  3.5646 ?       ?      0.000000       3.564592  
1 1 1 12  -14 17 o 74.881  2.7485 54216.25   3967.92   56375.03   5602.06   52042.87   5620.97   76.314  3.8132 73.306  3.9855 3.007561       5.515854  
1 1 1 12  -14 18 o 101.205 3.2342 99003.40   6313.19   105218.20  8915.64   92753.41   8940.81   104.293 4.4367 97.894  4.7434 6.398537       6.494922  
1 1 1 12  -14 19 o 62.264  2.3668 37488.27   2840.73   33678.87   3697.02   42979.41   4438.70   58.968  3.2591 66.626  3.4616 -7.658169      4.754388  
1 1 1 12  -14 20 o 55.277  2.4708 29563.88   2631.00   28943.42   3721.97   30183.56   3719.63   54.634  3.5468 55.802  3.4688 -1.167915      4.961050  
1 1 1 12  -14 21 o 66.195  2.6288 42377.03   3353.83   37835.88   4722.08   46999.66   4764.26   62.473  3.9339 69.676  3.5524 -7.203053      5.300448  
1 1 1 12  -14 22 o 52.176  2.4491 26345.07   2460.94   24589.24   3464.55   28133.19   3496.26   50.335  3.5876 53.871  3.3776 -3.536060      4.927356  
1 1 1 12  -14 23 o 79.288  2.8416 60780.87   4344.03   59870.95   6120.22   61704.70   6166.83   78.638  4.0436 79.838  4.0125 -1.199905      5.696532  
1 1 1 12  -14 24 o 60.391  2.5538 35279.52   2971.74   40254.95   4200.25   30292.57   4205.10   64.478  3.3850 55.873  3.9221 8.605236       5.180792  
1 1 1 12  -14 25 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -13 0  f 194.532 5.2621 365678.81  19750.79  352075.19  27937.84  379270.81  27925.83  190.798 7.5973 198.052 7.3138 -7.253845      10.54565  
1 1 1 12  -13 1  f 70.627  3.8517 48309.23   5233.69   48309.23   5233.69   0.0000     0.0000    70.627  3.8517 ?       ?      0.000000       3.851719  
1 1 1 12  -13 2  o 73.832  2.7592 52710.34   3927.23   50156.38   5565.47   55243.25   5542.48   71.959  4.0208 75.542  3.8115 -3.582664      5.540255  
1 1 1 12  -13 3  o 80.539  2.8640 62712.77   4447.56   62704.67   6293.25   62720.84   6286.36   80.482  4.0621 80.492  4.0571 -0.1065063E-01 5.741174  
1 1 1 12  -13 4  o 77.961  2.8170 58765.30   4234.29   52747.80   5986.77   64788.52   5989.62   73.789  4.2187 81.824  3.8008 -8.034729      5.678373  
1 1 1 12  -13 5  o 98.787  3.1947 94331.52   6086.83   98737.41   8604.45   89918.20   8611.70   101.024 4.4210 96.388  4.6400 4.636604       6.408949  
1 1 1 12  -13 6  f 58.677  2.5205 33307.13   2849.50   30712.72   4032.79   35893.84   4026.81   56.274  3.7319 60.872  3.4394 -4.598244      5.075097  
1 1 1 12  -13 7  o 84.079  2.8066 68337.44   4550.81   73698.51   6231.70   62211.54   6661.40   87.285  3.7053 80.150  4.3195 7.134354       5.691037  
1 1 1 12  -13 8  o 84.772  4.1780 69559.01   6818.79   69559.01   6818.79   0.0000     0.0000    84.772  4.1780 ?       ?      0.000000       4.177996  
1 1 1 12  -13 9  o 33.154  1.4094 10633.00   900.372   13060.66   1301.89   8407.33    1246.55   36.731  1.8412 29.424  2.2098 7.307003       2.876316  
1 1 1 12  -13 10 o 75.415  3.9432 55068.85   5723.01   55068.85   5723.01   0.0000     0.0000    75.415  3.9432 ?       ?      0.000000       3.943176  
1 1 1 12  -13 11 o 98.196  4.5091 93303.70   8528.02   93303.70   8528.02   0.0000     0.0000    98.196  4.5091 ?       ?      0.000000       4.509070  
1 1 1 12  -13 12 o 149.884 4.4473 217116.00  12858.83  226296.91  17268.36  205689.00  19265.37  152.975 5.8560 145.789 6.8619 7.186234       9.020995  
1 1 1 12  -13 13 o 93.584  3.0785 84658.23   5556.12   84388.21   7869.57   84926.62   7845.57   93.382  4.3759 93.682  4.3484 -0.2993469     6.169011  
1 1 1 12  -13 14 o 128.383 3.9203 159300.59  9708.38   163167.00  14304.61  155998.80  13219.01  129.866 5.7176 126.990 5.4025 2.876511       7.866277  
1 1 1 12  -13 15 o 57.803  2.4809 32321.99   2762.97   34515.95   3911.76   30137.73   3903.11   59.690  3.4076 55.748  3.6454 3.942314       4.990025  
1 1 1 12  -13 16 o 110.765 3.4094 118580.50  7284.29   118162.30  10299.83  118998.90  10303.24  110.516 4.8376 110.908 4.8219 -0.3919830     6.830333  
1 1 1 12  -13 17 o 76.625  2.7748 56769.52   4099.34   53040.89   5785.87   60527.87   5808.88   74.003  4.0640 79.081  3.8148 -5.077774      5.573968  
1 1 1 12  -13 18 o 36.282  1.5436 12734.29   1079.11   12052.39   1602.16   13300.48   1459.92   35.250  2.3672 37.057  2.0479 -1.807083      3.130163  
1 1 1 12  -13 19 o 43.290  2.3592 18149.38   1964.90   18988.71   2773.87   17304.07   2783.74   44.225  3.2710 42.192  3.4464 2.032520       4.751526  
1 1 1 12  -13 20 o 64.507  2.6051 40246.36   3238.73   40495.14   4564.70   39994.17   4595.96   64.655  3.6709 64.250  3.7199 0.4052887      5.226199  
1 1 1 12  -13 21 o 102.257 3.2566 101070.10  6422.97   101902.20  9058.52   100228.70  9108.59   102.627 4.5821 101.776 4.6465 0.8507996      6.525754  
1 1 1 12  -13 22 o 68.448  2.4770 45299.66   3268.95   47429.61   4980.64   43687.81   4332.75   69.987  3.6981 67.180  3.3502 2.807198       4.989950  
1 1 1 12  -13 23 o 72.113  3.8508 50357.15   5343.33   50357.15   5343.33   0.0000     0.0000    72.113  3.8508 ?       ?      0.000000       3.850771  
1 1 1 12  -13 24 o 29.302  3.2404 8392.19    1803.10   0.0000     0.0000    8392.19    1803.10   ?       ?      29.302  3.2404 0.000000       3.240418  
1 1 1 12  -13 25 o 37.658  1.7912 13724.66   1298.97   14018.55   2334.97   13592.94   1563.19   37.966  3.2148 37.457  2.1703 0.5098152      3.878758  
1 1 1 12  -12 0  o 126.009 3.7491 153458.30  9113.24   153864.50  12891.35  153052.50  12884.79  126.120 5.3046 125.786 5.3161 0.3343124      7.510002  
1 1 1 12  -12 1  o 56.134  2.4942 30487.05   2697.17   29384.44   3821.10   31581.92   3807.67   55.046  3.6145 57.085  3.4703 -2.038670      5.010723  
1 1 1 12  -12 2  o 181.297 4.9583 317618.81  17343.97  311910.41  24541.73  323314.59  24514.45  179.588 7.0901 182.852 6.9548 -3.263809      9.931726  
1 1 1 12  -12 3  o 65.001  2.6129 40864.05   3273.33   36660.70   4633.72   45051.00   4624.67   61.492  3.9224 68.214  3.5225 -6.722069      5.271924  
1 1 1 12  -12 4  o 107.648 3.3652 112004.30  6987.32   118173.30  9881.97   105836.30  9881.14   110.529 4.6398 104.578 4.9063 5.951378       6.752737  
1 1 1 12  -12 5  o 71.304  3.8323 49235.35   5257.75   49235.35   5257.75   0.0000     0.0000    71.304  3.8323 ?       ?      0.000000       3.832273  
1 1 1 12  -12 6  f 116.963 3.5524 132219.70  8014.93   125409.50  11331.61  139037.70  11338.04  113.846 5.1675 119.896 4.9071 -6.049362      7.126160  
1 1 1 12  -12 7  o 147.555 4.2003 210407.91  11956.99  208958.80  16915.58  211854.91  16903.89  146.985 5.9716 148.003 5.9260 -1.018570      8.412955  
1 1 1 12  -12 8  o 164.177 4.8440 260495.80  15341.47  260716.09  23216.29  260324.91  20440.13  164.154 7.3420 164.067 6.4637 0.8650208E-01  9.781848  
1 1 1 12  -12 9  o 40.096  2.3062 15575.05   1778.20   17894.13   2534.53   13326.97   2495.43   42.938  3.0769 36.982  3.5371 5.956295       4.688092  
1 1 1 12  -12 10 o 174.266 5.0894 293490.59  17109.82  300045.59  22714.78  284893.69  26013.09  176.149 6.6894 171.587 7.8711 4.561966       10.32969  
1 1 1 12  -12 11 o 258.832 9.5710 647781.62  47759.21  647781.62  47759.21  0.0000     0.0000    258.832 9.5710 ?       ?      0.000000       9.571022  
1 1 1 12  -12 12 o 178.771 5.1954 308859.91  17917.68  318335.31  23731.90  296297.91  27325.17  181.443 6.7847 174.984 8.1081 6.458420       10.57225  
1 1 1 12  -12 13 o 23.892  1.7188 5540.24    787.739   6353.97    1481.90   5219.75    930.020   25.467  3.0753 23.155  2.1027 2.312380       3.725395  
1 1 1 12  -12 14 o 88.389  4.2304 75611.01   7200.20   75611.01   7200.20   0.0000     0.0000    88.389  4.2304 ?       ?      0.000000       4.230403  
1 1 1 12  -12 15 o 114.196 5.1644 126180.40  11359.97  126180.40  11359.97  0.0000     0.0000    114.196 5.1644 ?       ?      0.000000       5.164405  
1 1 1 12  -12 16 o 24.458  1.6410 5802.04    770.613   5088.31    1438.20   6089.47    912.687   22.707  3.3827 25.040  1.9016 -2.332973      3.880540  
1 1 1 12  -12 17 o 93.344  3.0457 84224.16   5483.07   76525.38   7668.22   92278.35   7843.22   88.910  4.4804 97.669  4.1678 -8.758286      6.119192  
1 1 1 12  -12 18 o 56.949  2.4756 31375.87   2716.18   26136.21   3823.55   36713.67   3859.20   51.884  3.8433 61.575  3.2569 -9.691437      5.037671  
1 1 1 12  -12 19 o 28.300  2.3201 7785.54    1256.88   7298.70    1780.73   8268.86    1774.29   27.275  3.4583 29.086  3.2121 -1.811520      4.719913  
1 1 1 12  -12 20 o 79.242  2.8367 60711.25   4334.03   61406.22   6108.57   60006.80   6150.12   79.646  3.9841 78.727  4.0588 0.9188919      5.687421  
1 1 1 12  -12 21 o 108.294 3.3773 113352.10  7054.53   120081.80  9949.90   106549.60  10003.54  111.420 4.6342 104.928 4.9506 6.491631       6.781163  
1 1 1 12  -12 22 o 59.350  3.5552 34134.89   4056.17   34134.89   4056.17   0.0000     0.0000    59.350  3.5552 ?       ?      0.000000       3.555164  
1 1 1 12  -12 23 o 61.085  2.5456 36092.52   2996.41   35474.38   4215.45   36723.80   4260.03   60.503  3.6243 61.565  3.5987 -1.061516      5.107506  
1 1 1 12  -12 24 o 67.686  2.6479 44306.43   3454.59   46091.66   4861.63   42485.68   4909.77   68.992  3.6619 66.220  3.8559 2.772690       5.317697  
1 1 1 12  -12 25 o 13.720  2.5261 1875.59    644.679   1951.90    906.328   1797.45    917.196   13.941  3.3979 13.400  3.5049 0.5405493      4.881610  
1 1 1 12  -11 0  o 118.611 3.5962 135971.80  8228.08   139524.00  11635.10  132418.09  11637.42  120.100 5.0276 116.991 5.1635 3.109703       7.206836  
1 1 1 12  -11 1  o 175.309 4.8222 296986.81  16310.48  299383.41  23076.38  294594.31  23056.63  175.950 6.8041 174.533 6.8538 1.417038       9.657649  
1 1 1 12  -11 2  o 59.995  2.5438 34818.85   2940.60   38651.99   4167.85   31019.42   4149.48   63.175  3.4290 56.549  3.8220 6.625988       5.134785  
1 1 1 12  -11 3  o 193.308 5.2283 361092.59  19500.19  361434.81  27585.89  360750.81  27568.97  193.329 7.4022 193.146 7.4048 0.1833496      10.47014  
1 1 1 12  -11 4  o 103.892 4.7138 104438.10  9433.10   104438.10  9433.10   0.0000     0.0000    103.892 4.7138 ?       ?      0.000000       4.713834  
1 1 1 12  -11 5  o 43.116  3.3010 18055.33   2727.68   0.0000     0.0000    18055.33   2727.68   ?       ?      43.116  3.3010 0.000000       3.300992  
1 1 1 12  -11 6  f 15.977  2.3535 2517.83    704.429   3169.98    1009.09   1897.94    983.815   17.872  3.0320 13.776  3.6428 4.095563       4.739510  
1 1 1 12  -11 7  o 128.049 3.7821 158464.09  9342.50   176741.59  13213.41  140192.70  13211.17  135.196 5.0698 120.358 5.6999 14.83780       7.628386  
1 1 1 12  -11 8  o 57.476  2.5018 31958.69   2770.23   29010.78   3928.34   34874.89   3907.15   54.685  3.7423 60.002  3.3856 -5.317463      5.046469  
1 1 1 12  -11 9  f 121.625 3.6465 142966.00  8555.32   146549.80  12119.07  139405.70  12079.14  123.089 5.1094 120.041 5.2230 3.047867       7.306492  
1 1 1 12  -11 10 o 143.223 4.2731 198248.70  11805.90  210726.70  15940.59  183089.00  17570.26  147.621 5.6016 137.539 6.6344 10.08151       8.682991  
1 1 1 12  -11 11 o 295.614 10.806 844946.50  61588.13  0.0000     0.0000    844946.50  61588.13  ?       ?      295.614 10.806 0.000000       10.80622  
1 1 1 12  -11 12 o 92.698  3.0208 83061.55   5400.57   86298.30   7553.77   79677.08   7724.22   94.446  4.1516 90.730  4.4216 3.715508       6.065189  
1 1 1 12  -11 13 o 80.842  2.8518 63184.36   4445.27   62034.48   6301.09   64323.68   6272.14   80.048  4.0896 81.520  3.9962 -1.472000      5.717878  
1 1 1 12  -11 14 o 232.199 6.1218 520981.41  27427.71  502096.69  38804.33  539835.62  38772.98  227.860 8.8350 236.292 8.5106 -8.432465      12.26734  
1 1 1 12  -11 15 o 53.966  2.4322 28178.67   2528.34   27847.10   3581.71   28508.00   3569.55   53.589  3.4797 54.227  3.4260 -0.6382484     4.883217  
1 1 1 12  -11 16 o 152.548 4.2959 224884.41  12643.13  184502.50  17880.71  265260.69  17879.45  138.066 6.7263 165.649 5.5971 -27.58307      8.750455  
1 1 1 12  -11 17 o 45.639  2.3370 20165.46   2052.95   20536.40   2896.71   19791.12   2909.94   46.000  3.2823 45.148  3.3616 0.8525696      4.698295  
1 1 1 12  -11 18 o 17.333  2.3458 2954.00    765.098   1602.46    1067.10   4383.78    1097.56   12.876  3.9311 21.129  2.7554 -8.252402      4.800629  
1 1 1 12  -11 19 o 75.060  2.7598 54476.42   3993.78   52196.55   5635.60   56776.57   5660.62   73.414  3.9899 76.584  3.8396 -3.169983      5.537305  
1 1 1 12  -11 20 o 64.832  2.6145 40651.74   3266.68   48178.03   4603.40   33017.33   4636.34   70.554  3.3884 58.328  4.1429 12.22628       5.352084  
1 1 1 12  -11 21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -11 22 o 45.486  1.6664 20005.19   1461.35   19407.85   2063.57   20606.13   2069.78   44.768  2.3956 46.137  2.3305 -1.368511      3.342176  
1 1 1 12  -11 23 o 27.570  2.2438 7388.35    1184.35   6844.22    1663.87   7947.18    1686.19   26.414  3.3361 28.519  3.1120 -2.105408      4.562232  
1 1 1 12  -11 24 f 40.709  2.3129 16053.67   1810.83   17335.71   2545.64   14740.43   2576.45   42.255  3.1421 38.917  3.4642 3.337379       4.676908  
1 1 1 12  -10 0  o 208.280 7.8980 419486.50  31710.61  419486.50  31710.61  0.0000     0.0000    208.280 7.8980 ?       ?      0.000000       7.897967  
1 1 1 12  -10 1  o 124.701 3.7198 150289.50  8948.17   151698.91  12659.50  148882.30  12649.74  125.231 5.2461 124.059 5.2920 1.172005       7.451690  
1 1 1 12  -10 2  o 25.002  2.2260 6084.08    1063.59   5119.19    1509.12   7036.35    1499.21   22.754  3.5501 26.834  2.9412 -4.079655      4.610176  
1 1 1 12  -10 3  o 180.502 4.9387 314838.69  17199.49  294431.81  24332.87  335214.91  24314.65  174.469 7.2375 186.198 6.7731 -11.72850      9.912434  
1 1 1 12  -10 4  o 211.979 8.0120 434515.81  32740.02  0.0000     0.0000    434515.81  32740.02  ?       ?      211.979 8.0120 0.000000       8.011959  
1 1 1 12  -10 5  o 122.471 5.5203 145126.00  13022.82  0.0000     0.0000    145126.00  13022.82  ?       ?      122.471 5.5203 0.000000       5.520278  
1 1 1 12  -10 6  o 54.029  3.4745 28303.98   3606.13   0.0000     0.0000    28303.98   3606.13   ?       ?      54.029  3.4745 0.000000       3.474500  
1 1 1 12  -10 7  f 115.894 3.5894 129819.40  8023.98   146146.59  11104.29  111978.30  11607.70  122.936 4.6857 107.542 5.6084 15.39423       7.308267  
1 1 1 12  -10 8  o 193.286 5.2240 361009.81  19482.20  341157.31  27553.51  380857.91  27550.46  187.811 7.6125 198.471 7.1999 -10.65953      10.47797  
1 1 1 12  -10 9  o 92.093  3.0653 81984.75   5444.00   88158.67   7713.48   75857.02   7684.56   95.458  4.1944 88.519  4.5101 6.939629       6.159066  
1 1 1 12  -10 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -10 11 o 151.637 4.5097 222226.00  13191.68  219339.50  19816.37  224523.09  17677.94  150.561 6.8331 152.367 6.0196 -1.806595      9.106377  
1 1 1 12  -10 12 o 104.672 3.3224 105901.30  6707.62   99738.68   9577.50   111834.00  9397.08   101.514 4.8998 107.523 4.5356 -6.008728      6.676849  
1 1 1 12  -10 13 o 87.562  2.9733 74118.85   5020.52   72818.62   7120.06   75404.59   7080.26   86.736  4.2637 88.271  4.1651 -1.535019      5.960526  
1 1 1 12  -10 14 o 280.390 10.294 760169.69  55648.10  760169.69  55648.10  0.0000     0.0000    280.390 10.294 ?       ?      0.000000       10.29427  
1 1 1 12  -10 15 o 17.752  1.7609 3072.75    595.733   1558.22    1042.87   3806.37    725.814   12.704  3.8877 19.761  1.9264 -7.056681      4.338774  
1 1 1 12  -10 16 o 69.498  2.6591 46707.24   3562.31   45577.21   5043.78   47832.00   5031.99   68.596  3.8225 70.283  3.7206 -1.686928      5.334229  
1 1 1 12  -10 17 o 76.229  2.7707 56183.89   4072.02   54139.64   5755.69   58232.44   5761.73   74.772  4.0005 77.561  3.8587 -2.789764      5.558213  
1 1 1 12  -10 18 o 40.393  2.2937 15805.60   1781.89   17560.86   2509.60   14020.99   2530.49   42.534  3.0759 37.945  3.4923 4.589108       4.653773  
1 1 1 12  -10 19 o 95.843  3.1287 88793.18   5783.30   90743.72   8158.40   86822.98   8199.41   96.843  4.3735 94.717  4.4954 2.125298       6.271843  
1 1 1 12  -10 20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -10 21 o 38.372  1.7844 14248.20   1318.68   14254.21   1579.58   14234.38   2395.35   38.362  2.1406 38.255  3.2737 0.1068764      3.911489  
1 1 1 12  -10 22 o 11.828  2.1103 1391.89    464.379   1487.92    660.695   1298.14    652.839   12.170  2.8599 11.383  2.9469 0.7864056      4.106490  
1 1 1 12  -10 23 o 70.900  2.5159 48600.74   3439.41   50572.44   5214.85   47082.75   4575.69   72.273  3.7491 69.745  3.4075 2.527527       5.066203  
1 1 1 12  -10 24 o 70.848  2.7011 48539.05   3688.93   49996.73   5197.56   47059.44   5236.52   71.858  3.7584 69.702  3.9058 2.156837       5.420422  
1 1 1 12  -9  0  o 159.515 6.3299 246085.80  19461.04  246085.80  19461.04  0.0000     0.0000    159.515 6.3299 ?       ?      0.000000       6.329914  
1 1 1 12  -9  1  o 175.656 4.8307 298161.81  16371.52  304176.00  23147.00  292141.50  23158.67  177.356 6.7704 173.801 6.9135 3.554733       9.676533  
1 1 1 12  -9  2  o 34.610  2.2619 11615.74   1503.55   13830.10   2132.36   9426.25    2120.35   37.730  2.9499 31.036  3.6047 6.694569       4.657830  
1 1 1 12  -9  3  o 129.365 3.8161 161736.30  9523.29   153164.30  13480.84  170275.50  13455.13  125.822 5.5617 132.689 5.2612 -6.867508      7.655888  
1 1 1 12  -9  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -9  5  o 122.854 3.7706 145877.20  8935.41   136899.50  13041.24  153821.00  12267.38  118.933 5.6944 126.113 5.0471 -7.179733      7.609157  
1 1 1 12  -9  6  o 174.947 6.8055 295984.81  22949.31  0.0000     0.0000    295984.81  22949.31  ?       ?      174.947 6.8055 0.000000       6.805542  
1 1 1 12  -9  7  o 235.234 6.1978 534691.50  28131.13  534567.81  39776.25  534815.31  39790.59  235.125 8.7752 235.180 8.7763 -0.5445862E-01 12.41082  
1 1 1 12  -9  8  o 98.496  3.1851 93775.42   6050.57   90370.08   8554.33   97184.70   8559.26   96.632  4.5971 100.225 4.4331 -3.592545      6.386354  
1 1 1 12  -9  9  o 153.503 4.3267 227708.30  12813.71  241564.30  18129.06  213876.00  18113.60  158.055 5.9499 148.693 6.3224 9.362808       8.681813  
1 1 1 12  -9  10 o 122.004 3.6541 143859.91  8599.93   141735.70  12180.51  145971.30  12143.85  121.042 5.2230 122.844 5.1301 -1.802505      7.321088  
1 1 1 12  -9  11 o 70.876  2.5079 48566.59   3427.25   47124.44   4555.17   50448.02   5202.86   69.777  3.3905 72.184  3.7451 -2.406769      5.051861  
1 1 1 12  -9  12 o 108.699 4.9311 114325.90  10324.53  114325.90  10324.53  0.0000     0.0000    108.699 4.9311 ?       ?      0.000000       4.931138  
1 1 1 12  -9  13 o 66.341  2.6198 42564.00   3349.83   41394.19   4759.81   43712.01   4715.27   65.365  3.7869 67.183  3.6479 -1.818748      5.258123  
1 1 1 12  -9  14 o 254.870 6.6572 627675.50  32739.51  633866.81  46328.70  621499.12  46272.67  256.040 9.3853 253.523 9.4676 2.516602       13.33115  
1 1 1 12  -9  15 o 141.126 4.0498 192474.41  11026.13  190222.50  15617.23  194712.50  15569.48  140.237 5.7789 141.889 5.6935 -1.651657      8.112418  
1 1 1 12  -9  16 o 72.366  3.8508 50710.99   5362.34   50710.99   5362.34   0.0000     0.0000    72.366  3.8508 ?       ?      0.000000       3.850824  
1 1 1 12  -9  17 o 42.061  2.2252 17130.26   1801.06   17130.26   1801.06   0.0000     0.0000    42.061  2.2252 ?       ?      0.000000       2.225214  
1 1 1 12  -9  18 o 118.898 3.5848 136630.00  8222.02   140785.50  11622.01  132466.30  11633.39  120.644 4.9990 117.012 5.1608 3.632095       7.184988  
1 1 1 12  -9  19 o 15.813  3.4402 2508.72    1020.63   0.0000     0.0000    2508.72    1020.63   ?       ?      15.813  3.4402 0.000000       3.440247  
1 1 1 12  -9  20 o 119.164 3.5934 137240.30  8260.14   135011.50  11663.46  139483.00  11699.82  118.135 5.1245 120.081 5.0565 -1.946838      7.199214  
1 1 1 12  -9  21 o 55.303  2.4694 29591.09   2630.74   27180.70   3707.82   32034.58   3733.18   52.930  3.6497 57.499  3.3768 -4.569408      4.972207  
1 1 1 12  -9  22 o 97.605  3.1698 92088.09   5967.03   94223.78   8423.58   89937.05   8453.81   98.683  4.4313 96.402  4.5537 2.281258       6.353977  
1 1 1 12  -9  23 o 101.769 3.2508 100109.50  6380.93   98756.96   9007.67   101471.80  9040.42   101.025 4.6292 102.409 4.5827 -1.384163      6.513915  
1 1 1 12  -9  24 o 26.390  2.2572 6773.83    1139.35   7600.69    1607.60   5939.35    1614.99   27.892  3.0333 24.554  3.5052 3.337984       4.635463  
1 1 1 12  -8  0  o 82.088  2.7806 65140.86   4401.63   67013.35   6500.04   63555.00   5981.88   83.208  4.0573 81.038  3.8331 2.169830       5.581579  
1 1 1 12  -8  1  o 178.632 6.9350 308584.19  23878.53  308584.19  23878.53  0.0000     0.0000    178.632 6.9350 ?       ?      0.000000       6.934958  
1 1 1 12  -8  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -8  3  o 144.779 4.1429 202564.80  11571.61  209320.09  16379.85  195834.41  16349.65  147.120 5.7764 142.286 5.9632 4.833328       8.302166  
1 1 1 12  -8  4  o 50.036  2.4066 24230.93   2318.69   24369.21   3286.47   24093.89   3271.84   50.120  3.4158 49.835  3.4204 0.2855682      4.833865  
1 1 1 12  -8  5  o 117.599 3.5649 133660.30  8086.84   137201.91  11440.84  130124.00  11432.19  119.097 4.9853 115.973 5.1170 3.123901       7.143984  
1 1 1 12  -8  6  o 304.683 11.122 897580.88  65332.57  897580.88  65332.57  0.0000     0.0000    304.683 11.122 ?       ?      0.000000       11.12197  
1 1 1 12  -8  7  o 316.961 8.1480 970730.62  49834.34  968497.31  70469.03  972965.00  70483.79  316.490 11.549 317.221 11.524 -0.7310181     16.31525  
1 1 1 12  -8  8  o 247.657 9.1958 593060.88  43905.07  0.0000     0.0000    593060.88  43905.07  ?       ?      247.657 9.1958 0.000000       9.195793  
1 1 1 12  -8  9  o 49.752  3.4103 24013.61   3256.82   24013.61   3256.82   0.0000     0.0000    49.752  3.4103 ?       ?      0.000000       3.410262  
1 1 1 12  -8  10 o 85.327  2.9414 70386.58   4839.67   69899.05   6855.29   70870.99   6833.42   84.978  4.1901 85.571  4.1474 -0.5922775     5.895627  
1 1 1 12  -8  11 o 157.729 6.2684 240607.30  19056.00  240607.30  19056.00  0.0000     0.0000    157.729 6.2684 ?       ?      0.000000       6.268387  
1 1 1 12  -8  12 o 45.490  2.3520 20035.19   2059.22   18528.71   2933.18   21499.29   2891.63   43.664  3.5079 47.077  3.1996 -3.413074      4.747912  
1 1 1 12  -8  13 o 27.081  2.2191 7129.28    1150.41   8374.86    1662.46   5984.78    1593.58   29.299  2.9795 24.658  3.4400 4.641088       4.550901  
1 1 1 12  -8  14 o 155.889 4.3773 234839.41  13164.92  230165.00  18649.79  239482.00  18586.37  154.263 6.2732 157.365 6.1276 -3.102066      8.769283  
1 1 1 12  -8  15 o 93.206  3.0335 83973.72   5453.03   86408.20   7637.71   81442.48   7787.98   94.504  4.1953 91.733  4.4090 2.771210       6.086091  
1 1 1 12  -8  16 o 58.700  2.5030 33331.91   2830.98   38557.25   4023.89   28210.63   3983.62   63.104  3.3135 53.914  3.8514 9.189816       5.080591  
1 1 1 12  -8  17 o 150.298 6.0308 218476.00  17469.29  218476.00  17469.29  0.0000     0.0000    150.298 6.0308 ?       ?      0.000000       6.030810  
1 1 1 12  -8  18 f 116.902 5.0249 132204.50  11317.80  0.0000     0.0000    132204.50  11317.80  ?       ?      116.902 5.0249 0.000000       5.024875  
1 1 1 12  -8  19 o 65.122  2.6095 41016.07   3275.18   41099.18   4627.78   40932.68   4635.85   65.136  3.6941 65.002  3.7083 0.1333084      5.234293  
1 1 1 12  -8  20 o 150.945 4.2720 220182.70  12440.74  210018.41  17584.68  230368.41  17603.07  147.348 6.1934 154.345 5.9166 -6.996643      8.565284  
1 1 1 12  -8  21 f 48.309  2.3924 22590.50   2225.07   26174.91   3145.51   19000.55   3147.94   51.969  3.1489 44.203  3.7222 7.766609       4.875469  
1 1 1 12  -8  22 o 50.688  2.4209 24865.69   2362.98   26958.57   3340.28   22769.12   3343.22   52.735  3.2963 48.426  3.6006 4.309631       4.881622  
1 1 1 12  -8  23 o 17.867  2.3612 3136.24    794.800   3392.48    1127.10   2882.78    1120.96   18.468  3.2803 16.963  3.5366 1.505171       4.823671  
1 1 1 12  -8  24 o 16.260  2.4157 2608.59    735.518   2924.19    1043.48   2296.95    1036.91   17.116  3.2762 15.121  3.6024 1.995264       4.869379  
1 1 1 12  -7  0  o 148.002 4.2204 211684.91  12050.72  214929.59  17035.80  208435.30  17048.80  149.075 5.9292 146.798 6.0265 2.277084       8.454258  
1 1 1 12  -7  1  o 292.099 10.710 824978.69  60313.08  0.0000     0.0000    824978.69  60313.08  ?       ?      292.099 10.710 0.000000       10.70996  
1 1 1 12  -7  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -7  3  o 133.213 3.8941 171498.91  10007.17  184233.80  14167.15  158817.30  14137.43  138.026 5.3248 128.120 5.7283 9.906723       7.820947  
1 1 1 12  -7  4  o 69.747  2.6876 47043.47   3613.28   43759.74   5123.55   50292.58   5096.47   67.202  3.9655 72.076  3.6735 -4.873604      5.405534  
1 1 1 12  -7  5  o 70.820  3.8370 48572.44   5228.18   48572.44   5228.18   0.0000     0.0000    70.820  3.8370 ?       ?      0.000000       3.836957  
1 1 1 12  -7  6  o 142.554 5.7951 196551.70  15920.84  196551.70  15920.84  0.0000     0.0000    142.554 5.7951 ?       ?      0.000000       5.795121  
1 1 1 12  -7  7  o 283.528 10.403 777275.62  56865.88  0.0000     0.0000    777275.62  56865.88  ?       ?      283.528 10.403 0.000000       10.40312  
1 1 1 12  -7  8  o 185.282 5.0371 331732.59  18006.88  314803.41  25456.70  348685.41  25474.44  180.411 7.3217 189.900 6.9580 -9.489532      10.10056  
1 1 1 12  -7  9  o 81.764  2.7830 64628.81   4388.05   57524.28   5977.98   72928.98   6461.46   77.078  4.0300 86.820  3.8634 -9.741730      5.582703  
1 1 1 12  -7  10 o 139.768 5.7083 188948.00  15375.44  188948.00  15375.44  0.0000     0.0000    139.768 5.7083 ?       ?      0.000000       5.708251  
1 1 1 12  -7  11 o 46.359  2.3588 20805.79   2104.81   20630.21   2991.36   20977.97   2962.16   46.098  3.3837 46.492  3.3210 -0.3935204     4.741153  
1 1 1 12  -7  12 o 216.976 8.1792 455240.59  34211.49  455240.59  34211.49  0.0000     0.0000    216.976 8.1792 ?       ?      0.000000       8.179152  
1 1 1 12  -7  13 o 48.942  2.3883 23184.09   2250.51   22458.88   3207.25   23887.52   3158.71   48.102  3.4760 49.627  3.3148 -1.525108      4.803177  
1 1 1 12  -7  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -7  15 o 96.845  3.1501 90659.59   5883.65   89438.21   8355.05   91861.11   8286.85   96.135  4.5128 97.436  4.4154 -1.300766      6.313588  
1 1 1 12  -7  16 o 32.386  3.2280 10228.09   1992.04   10228.09   1992.04   0.0000     0.0000    32.386  3.2280 ?       ?      0.000000       3.228012  
1 1 1 12  -7  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -7  18 o 33.932  2.2640 11167.43   1475.09   9303.26    2089.28   13020.29   2082.93   30.833  3.5749 36.600  2.9724 -5.766932      4.649212  
1 1 1 12  -7  19 f 55.192  2.0998 29456.59   2234.04   31117.51   2816.83   26640.45   3667.85   56.709  2.5788 52.399  3.6474 4.310467       4.466929  
1 1 1 12  -7  20 o 83.271  2.9134 67037.28   4677.98   70251.81   6619.50   63830.19   6611.83   85.201  4.0345 81.194  4.2313 4.006508       5.846415  
1 1 1 12  -7  21 o 30.766  2.2617 9189.40    1334.44   10177.42   1892.79   8212.99    1881.63   32.320  3.0693 28.962  3.4307 3.357992       4.603312  
1 1 1 12  -7  22 o 27.686  1.6454 7427.44    875.776   7268.09    1691.20   7485.83    1023.73   27.239  3.2810 27.777  1.9202 -0.5383987     3.801601  
1 1 1 12  -7  23 o 41.078  1.5689 16317.63   1242.33   16607.81   1763.80   16031.92   1750.13   41.413  2.2134 40.685  2.2360 0.7276688      3.146265  
1 1 1 12  -7  24 o 24.685  2.2685 5933.56    1069.33   6071.60    1516.50   5797.04    1508.06   24.867  3.2345 24.279  3.3017 0.5871468      4.622036  
1 1 1 12  -6  0  o 235.811 8.8075 537694.12  40038.86  0.0000     0.0000    537694.12  40038.86  ?       ?      235.811 8.8075 0.000000       8.807462  
1 1 1 12  -6  1  o 187.391 5.0985 339325.59  18433.87  331107.50  26055.58  347561.31  26083.30  185.032 7.3060 189.587 7.1368 -4.555099      10.21326  
1 1 1 12  -6  2  o 93.465  3.1066 84445.22   5599.59   87984.89   7909.79   80889.00   7928.27   95.359  4.3062 91.415  4.5047 3.943878       6.231868  
1 1 1 12  -6  3  o 156.839 4.4102 237710.50  13344.65  221084.80  18881.77  254302.41  18862.61  151.175 6.4825 162.172 6.0333 -10.99648      8.855706  
1 1 1 12  -6  4  o 89.403  2.9649 77264.39   5112.00   85911.34   7412.45   69421.53   7059.40   94.236  4.0827 84.680  4.3311 9.556473       5.952068  
1 1 1 12  -6  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -6  6  o 116.412 5.0267 131101.50  11274.31  131101.50  11274.31  0.0000     0.0000    116.412 5.0267 ?       ?      0.000000       5.026730  
1 1 1 12  -6  7  o 80.003  4.0425 61960.78   6225.47   61960.78   6225.47   0.0000     0.0000    80.003  4.0425 ?       ?      0.000000       4.042475  
1 1 1 12  -6  8  o 111.996 3.4495 121232.70  7452.05   126883.20  10539.58  115584.00  10537.99  114.532 4.7755 109.293 5.0060 5.238136       6.918499  
1 1 1 12  -6  9  o 128.281 3.7848 159039.20  9366.17   166098.80  13240.28  151967.80  13251.25  131.050 5.2421 125.331 5.4881 5.718330       7.589409  
1 1 1 12  -6  10 o 100.155 3.2156 96960.46   6211.61   94133.53   8786.43   99784.95   8782.66   98.627  4.6259 101.557 4.4891 -2.929901      6.446049  
1 1 1 12  -6  11 o 56.281  3.5074 30705.37   3793.28   0.0000     0.0000    30705.37   3793.28   ?       ?      56.281  3.5074 0.000000       3.507383  
1 1 1 12  -6  12 o 182.582 4.9748 322136.59  17525.15  327350.09  24810.42  316945.00  24758.28  183.989 6.9953 181.033 7.0953 2.955917       9.963814  
1 1 1 12  -6  13 o 167.806 4.6417 272112.09  15027.81  274613.09  21285.99  269626.81  21219.23  168.513 6.5533 166.972 6.5934 1.540817       9.296185  
1 1 1 12  -6  14 o 159.833 4.4619 246871.09  13759.16  255357.20  19496.95  238451.80  19420.07  162.501 6.2242 157.014 6.4180 5.487061       8.940444  
1 1 1 12  -6  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -6  16 o 97.579  3.1657 92038.72   5957.72   92182.85   8463.65   91897.16   8387.85   97.603  4.5023 97.453  4.4687 0.1501312      6.343524  
1 1 1 12  -6  17 o 76.319  2.7857 56318.09   4098.98   57116.65   5819.43   55531.81   5774.50   76.809  3.9363 75.732  3.9621 1.077301       5.585020  
1 1 1 12  -6  18 o 23.302  2.2604 5292.62    1004.46   4141.58    1422.98   6435.77    1418.08   20.388  3.7522 25.652  2.9142 -5.263409      4.750936  
1 1 1 12  -6  19 o 14.354  2.4625 2045.95    658.060   3098.28    931.030   995.386    930.246   17.694  2.8192 10.708  3.7002 6.985279       4.651842  
1 1 1 12  -6  20 o 63.366  2.5937 38836.14   3167.28   43312.36   4491.75   34409.56   4466.77   66.883  3.4896 59.567  3.9044 7.315586       5.236574  
1 1 1 12  -6  21 o 85.600  2.9595 70838.17   4885.04   71598.08   6923.21   70084.70   6893.87   86.008  4.1806 85.091  4.2083 0.9173813      5.931870  
1 1 1 12  -6  22 o 69.361  2.6885 46524.34   3594.42   49946.67   5097.53   43140.00   5069.15   71.826  3.6873 66.724  3.9516 5.102371       5.404736  
1 1 1 12  -6  23 o 18.011  2.3450 3185.30    796.316   3520.07    1127.31   2851.89    1125.01   18.830  3.2154 16.868  3.5653 1.962223       4.801085  
1 1 1 12  -5  0  o 118.698 3.5976 136171.09  8237.22   133782.80  11673.70  138539.50  11624.83  117.594 5.1529 119.675 5.0411 -2.080963      7.208698  
1 1 1 12  -5  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -5  2  o 206.020 5.5278 410140.31  21973.62  417467.00  31062.77  402801.50  31088.02  207.783 7.7547 204.089 7.9025 3.693130       11.07179  
1 1 1 12  -5  3  o 71.443  2.5416 49348.19   3501.07   45397.80   4636.19   54590.48   5340.75   68.477  3.5176 75.099  3.6938 -6.621864      5.100736  
1 1 1 12  -5  4  o 60.533  2.5502 35445.45   2974.58   33052.14   4221.37   37805.75   4192.16   58.385  3.7640 62.475  3.4885 -4.089809      5.131930  
1 1 1 12  -5  5  o 172.072 6.7331 286340.09  22331.23  286340.09  22331.23  0.0000     0.0000    172.072 6.7331 ?       ?      0.000000       6.733069  
1 1 1 12  -5  6  o 196.391 7.5138 372973.19  28445.36  372973.19  28445.36  0.0000     0.0000    196.391 7.5138 ?       ?      0.000000       7.513846  
1 1 1 12  -5  7  o 205.123 5.4995 406574.19  21765.69  402126.91  30805.04  411007.91  30757.69  203.921 7.8368 206.167 7.7388 -2.246475      11.01388  
1 1 1 12  -5  8  o 188.487 5.1137 343305.31  18597.01  355401.69  26312.75  331232.00  26287.56  191.717 7.1192 185.064 7.3700 6.652939       10.24695  
1 1 1 12  -5  9  o 151.917 4.2943 223029.00  12586.30  231221.59  17802.23  214841.00  17797.21  154.629 5.9727 149.033 6.1971 5.595490       8.606808  
1 1 1 12  -5  10 o 89.778  4.2864 78005.57   7410.36   78005.57   7410.36   0.0000     0.0000    89.778  4.2864 ?       ?      0.000000       4.286448  
1 1 1 12  -5  11 o 208.932 5.5818 421814.41  22501.81  431645.69  31835.74  411999.59  31809.00  211.284 7.8157 206.406 7.9950 4.877808       11.18058  
1 1 1 12  -5  12 o 164.418 4.5676 261236.91  14489.32  257283.41  20514.58  265172.19  20467.49  163.102 6.5261 165.592 6.4124 -2.489975      9.149204  
1 1 1 12  -5  13 o 148.056 5.9686 212009.50  17030.99  212009.50  17030.99  0.0000     0.0000    148.056 5.9686 ?       ?      0.000000       5.968650  
1 1 1 12  -5  14 o 89.168  4.2467 76948.98   7291.98   0.0000     0.0000    76948.98   7291.98   ?       ?      89.168  4.2467 0.000000       4.246746  
1 1 1 12  -5  15 o 67.543  2.6361 44118.43   3431.89   49661.16   4887.03   38725.61   4820.49   71.627  3.5440 63.204  3.9693 8.423149       5.321192  
1 1 1 12  -5  16 o 100.489 4.5871 97709.45   8878.43   97709.45   8878.43   0.0000     0.0000    100.489 4.5871 ?       ?      0.000000       4.587085  
1 1 1 12  -5  17 o 117.430 3.5581 133277.59  8059.90   143310.20  11433.69  123367.90  11363.47  121.728 4.8735 112.911 5.2255 8.817032       7.145401  
1 1 1 12  -5  18 o 59.192  2.5315 33894.05   2887.18   35352.70   4100.54   32459.96   4065.86   60.405  3.5305 57.864  3.6571 2.540733       5.083223  
1 1 1 12  -5  19 o 48.279  2.3981 22562.15   2228.94   24246.84   3163.75   20901.84   3140.77   50.002  3.2947 46.391  3.5322 3.610584       4.830261  
1 1 1 12  -5  20 o 26.821  2.2536 6995.51    1156.53   5866.10    1642.06   8107.27    1629.19   24.386  3.5943 28.823  2.9692 -4.436920      4.662139  
1 1 1 12  -5  21 o 125.421 3.7350 152028.20  9036.61   159601.20  12804.95  144514.59  12754.59  128.460 5.1721 122.216 5.4174 6.243073       7.489914  
1 1 1 12  -5  22 o 20.177  2.3016 3982.08    880.810   4169.12    1250.39   3797.84    1240.98   20.526  3.2635 19.549  3.4111 0.9771729      4.720835  
1 1 1 12  -5  23 o 52.084  2.4519 26252.93   2459.37   27601.44   3494.43   24929.37   3461.96   53.356  3.4091 50.686  3.5594 2.669819       4.928621  
1 1 1 12  -4  0  o 124.493 3.7139 149786.59  8919.07   151137.20  12647.48  148450.41  12579.72  124.998 5.2510 123.879 5.2703 1.118858       7.439686  
1 1 1 12  -4  1  o 230.680 6.0994 514188.19  27148.63  520372.81  38414.47  508016.69  38373.47  231.985 8.5893 229.207 8.6848 2.778168       12.21480  
1 1 1 12  -4  2  o 127.132 5.3512 156343.30  13108.77  156343.30  13108.77  0.0000     0.0000    127.132 5.3512 ?       ?      0.000000       5.351171  
1 1 1 12  -4  3  o 92.254  3.0447 82271.02   5417.18   66268.71   7526.18   99474.02   7803.42   82.707  4.7317 101.419 3.9920 -18.71139      6.190687  
1 1 1 12  -4  4  o 76.264  2.7969 56236.38   4112.31   51548.09   5831.40   60874.50   5800.11   72.946  4.1566 79.309  3.7980 -6.362457      5.630460  
1 1 1 12  -4  5  o 136.051 5.6183 179035.80  14729.89  179035.80  14729.89  0.0000     0.0000    136.051 5.6183 ?       ?      0.000000       5.618303  
1 1 1 12  -4  6  o 165.789 4.6121 265610.50  14752.36  252107.00  20895.83  279029.41  20830.29  161.442 6.7168 169.872 6.3608 -8.429428      9.250697  
1 1 1 12  -4  7  o 203.379 7.7257 399978.59  30288.78  0.0000     0.0000    399978.59  30288.78  ?       ?      203.379 7.7257 0.000000       7.725687  
1 1 1 12  -4  8  o 91.860  3.0693 81571.77   5437.33   79059.86   7713.61   84052.59   7665.71   90.377  4.4330 93.201  4.2703 -2.824272      6.155239  
1 1 1 12  -4  9  o 206.370 7.8272 411830.19  31138.48  0.0000     0.0000    411830.19  31138.48  ?       ?      206.370 7.8272 0.000000       7.827239  
1 1 1 12  -4  10 o 231.136 6.1055 516222.91  27229.51  511821.19  38523.61  520617.59  38493.09  230.065 8.6862 232.039 8.6049 -1.974396      12.22675  
1 1 1 12  -4  11 o 60.372  2.5391 35256.32   2953.69   34676.23   4191.04   35828.79   4163.40   59.815  3.6454 60.810  3.5608 -0.9945717     5.095940  
1 1 1 12  -4  12 o 96.354  4.4671 89840.52   8289.82   89840.52   8289.82   0.0000     0.0000    96.354  4.4671 ?       ?      0.000000       4.467131  
1 1 1 12  -4  13 o 48.982  3.3704 23276.86   3168.77   0.0000     0.0000    23276.86   3168.77   ?       ?      48.982  3.3704 0.000000       3.370392  
1 1 1 12  -4  14 o 70.582  3.8349 48246.30   5207.62   48246.30   5207.62   0.0000     0.0000    70.582  3.8349 ?       ?      0.000000       3.834882  
1 1 1 12  -4  15 o 85.569  2.9459 70785.38   4860.87   66609.28   6909.85   74876.66   6839.31   82.942  4.3288 87.966  4.0367 -5.023911      5.918899  
1 1 1 12  -4  16 o 15.703  2.3610 2434.33    693.854   4224.00    988.644   697.171    974.034   20.763  2.5169 9.9524  3.7386 10.81091       4.506869  
1 1 1 12  -4  17 o 80.300  2.8548 62341.46   4420.10   68789.80   6279.87   56010.52   6222.45   84.315  3.8670 76.043  4.2541 8.272697       5.749015  
1 1 1 12  -4  18 o 13.709  2.4722 1870.74    630.461   1981.90    890.522   1759.03    892.693   14.045  3.3334 13.254  3.4534 0.7913198      4.799755  
1 1 1 12  -4  19 o 78.519  2.8383 59609.26   4296.78   57318.55   6093.06   61875.34   6060.21   76.936  4.1159 79.953  3.9370 -3.017120      5.695625  
1 1 1 12  -4  20 o 38.330  2.3006 14237.95   1695.19   16183.47   2412.13   12339.33   2382.87   40.823  3.0824 35.574  3.5143 5.248302       4.674560  
1 1 1 12  -4  21 o 30.919  2.2584 9280.06    1339.20   8656.16    1906.88   9887.26    1881.20   29.750  3.3788 31.849  3.0976 -2.099304      4.583853  
1 1 1 12  -4  22 o 25.956  2.2516 6554.35    1117.50   7385.07    1593.39   5750.21    1567.69   27.486  3.0532 24.158  3.4588 3.328037       4.613613  
1 1 1 12  -3  0  o 308.912 11.281 922671.12  67185.56  922671.12  67185.56  0.0000     0.0000    308.912 11.281 ?       ?      0.000000       11.28085  
1 1 1 12  -3  1  o 128.586 3.8000 159797.09  9426.12   168685.50  13362.30  150992.80  13299.01  132.068 5.2495 124.926 5.5260 7.141335       7.621973  
1 1 1 12  -3  2  o 145.001 4.1575 203188.30  11630.07  214258.80  16456.56  192142.41  16438.25  148.850 5.7356 140.933 6.0538 7.916840       8.339373  
1 1 1 12  -3  3  o 66.723  2.4813 43047.42   3191.72   34796.75   4170.50   54711.39   4958.69   59.921  3.6209 75.195  3.4236 -15.27421      4.983164  
1 1 1 12  -3  4  o 142.695 4.0972 196778.09  11279.25  217533.70  15973.54  176137.80  15929.07  149.992 5.5239 134.921 6.1294 15.07161       8.251234  
1 1 1 12  -3  5  o 129.508 3.8145 162094.80  9530.01   173855.91  13509.72  150445.30  13445.45  134.080 5.2274 124.696 5.5976 9.384377       7.658894  
1 1 1 12  -3  6  o 157.163 4.4133 238693.59  13381.68  250126.09  18961.33  227349.30  18887.99  160.830 6.1160 153.310 6.3935 7.519882       8.847730  
1 1 1 12  -3  7  o 163.120 4.5542 257131.59  14332.51  245916.80  20312.98  268250.31  20225.75  159.449 6.6110 166.556 6.2994 -7.107056      9.131669  
1 1 1 12  -3  8  o 275.018 7.1428 730827.00  37904.45  750311.62  53652.89  711411.69  53557.22  278.575 9.9891 271.238 10.243 7.336426       14.30721  
1 1 1 12  -3  9  o 116.600 3.5547 131400.41  7995.10   132265.50  11339.63  130545.30  11274.20  116.929 5.0335 116.164 5.0375 0.7644653      7.121255  
1 1 1 12  -3  10 o 74.042  2.7643 53010.29   3945.68   49269.65   5600.43   56696.94   5559.87   71.315  4.0835 76.534  3.7733 -5.219009      5.559931  
1 1 1 12  -3  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -3  12 o 89.294  3.0153 77079.24   5192.35   79864.86   7377.88   74345.55   7308.80   90.847  4.2167 87.639  4.3318 3.207947       6.045270  
1 1 1 12  -3  13 o 98.577  3.1879 93929.90   6060.96   93991.99   8609.43   93868.90   8534.06   98.557  4.5355 98.494  4.4985 0.6298828E-01  6.388033  
1 1 1 12  -3  14 o 98.221  3.1830 93252.95   6029.62   88663.35   8565.85   97760.59   8489.02   95.711  4.6482 100.524 4.3833 -4.813210      6.388966  
1 1 1 12  -3  15 o 115.673 3.6174 129327.40  8070.85   125673.40  11183.54  133298.80  11659.12  113.969 5.0940 117.380 5.1559 -3.410698      7.247896  
1 1 1 12  -3  16 o 19.994  1.7248 3888.89    659.506   3220.04    765.401   5816.88    1299.51   18.124  2.2340 24.383  2.8111 -6.258312      3.590712  
1 1 1 12  -3  17 o 84.110  2.9215 68394.55   4738.29   78148.49   6731.93   58818.08   6670.40   89.878  3.8876 77.920  4.4513 11.95839       5.909942  
1 1 1 12  -3  18 o 58.164  2.5187 32727.76   2822.51   36115.46   4010.29   29402.38   3973.23   61.062  3.4144 55.053  3.7596 6.008698       5.078664  
1 1 1 12  -3  19 o 142.350 4.0938 195828.91  11242.49  199311.80  15925.81  192369.20  15872.89  143.555 5.7562 141.025 5.8408 2.529968       8.200526  
1 1 1 12  -3  20 o 49.222  2.4158 23451.10   2289.37   23037.36   3261.82   23852.81   3214.04   48.720  3.4899 49.587  3.3764 -0.8669777     4.855862  
1 1 1 12  -3  21 o 21.712  2.2960 4602.88    948.147   4921.46    1369.91   4309.94    1313.63   22.340  3.2723 20.861  3.3759 1.478178       4.701544  
1 1 1 12  -3  22 o 18.869  2.3053 3489.09    822.628   3389.83    1175.25   3584.43    1151.84   18.441  3.4261 19.000  3.2563 -0.5583210     4.726694  
1 1 1 12  -2  0  o 203.776 5.4655 401252.59  21489.23  421543.50  30429.82  381066.50  30351.04  208.803 7.5587 198.497 7.9335 10.30612       10.95789  
1 1 1 12  -2  1  o 218.725 8.2326 462607.81  34712.81  0.0000     0.0000    462607.81  34712.81  ?       ?      218.725 8.2326 0.000000       8.232595  
1 1 1 12  -2  2  o 195.107 5.2779 367844.19  19868.68  368818.41  28122.82  366873.31  28074.34  195.294 7.4704 194.777 7.4774 0.5166779      10.56965  
1 1 1 12  -2  3  o 155.939 4.3988 234993.50  13233.83  238821.30  18727.36  231175.59  18703.58  157.145 6.1829 154.601 6.2775 2.543686       8.811101  
1 1 1 12  -2  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -2  5  o 190.799 5.5345 351817.50  20371.71  347851.59  31230.27  354754.81  26877.20  189.608 8.5508 191.536 7.2794 -1.928482      11.22971  
1 1 1 12  -2  6  o 196.965 7.5408 375156.91  28630.65  375156.91  28630.65  0.0000     0.0000    196.965 7.5408 ?       ?      0.000000       7.540774  
1 1 1 12  -2  7  o 242.081 6.3616 566269.12  29715.53  583791.12  42074.91  548831.31  41973.48  245.723 8.8810 238.232 9.1401 7.490738       12.74418  
1 1 1 12  -2  8  o 35.759  2.2740 12397.19   1562.26   12824.47   2233.73   11988.05   2185.78   36.301  3.2196 35.084  3.2635 1.217426       4.584361  
1 1 1 12  -2  9  o 54.017  3.5406 28295.64   3673.15   28295.64   3673.15   0.0000     0.0000    54.017  3.5406 ?       ?      0.000000       3.540629  
1 1 1 12  -2  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -2  11 o 89.095  3.0238 76736.70   5195.30   78686.70   7395.81   74837.07   7299.67   90.171  4.2591 87.930  4.3118 2.241013       6.060689  
1 1 1 12  -2  12 o 126.672 3.7550 155075.80  9175.69   161503.50  13037.94  148768.09  12915.70  129.222 5.2353 124.006 5.4062 5.215569       7.525654  
1 1 1 12  -2  13 o 155.710 4.3803 234303.59  13159.04  236568.59  18674.43  232069.70  18545.62  156.400 6.1950 154.903 6.2120 1.497330       8.773077  
1 1 1 12  -2  14 o 104.815 3.3068 106188.30  6685.25   113205.80  9514.42   99345.14   9395.43   108.180 4.5644 101.317 4.8156 6.863052       6.635007  
1 1 1 12  -2  15 o 129.287 3.8029 161540.70  9484.85   169740.30  13479.56  153499.70  13348.62  132.479 5.2792 125.962 5.5007 6.517105       7.624121  
1 1 1 12  -2  16 o 61.734  2.5691 36864.06   3056.28   33614.18   4362.27   39997.31   4283.27   58.875  3.8579 64.267  3.4639 -5.391624      5.184798  
1 1 1 12  -2  17 o 31.927  2.2523 9891.98    1379.81   12220.85   1970.38   7650.97    1932.85   35.457  2.9029 27.908  3.6755 7.548569       4.683592  
1 1 1 12  -2  18 o 88.570  3.0142 75835.41   5148.22   79789.86   7313.80   71951.77   7248.01   90.806  4.1818 86.211  4.3676 4.594559       6.046785  
1 1 1 12  -2  19 o 99.757  3.2227 96192.31   6200.50   102515.00  8804.56   89971.26   8733.53   102.941 4.4392 96.413  4.7048 6.528473       6.468518  
1 1 1 12  -2  20 o 33.966  2.2733 11189.84   1482.59   12443.09   2117.42   9984.47    2076.58   35.764  3.0962 31.974  3.4158 3.789604       4.610224  
1 1 1 12  -2  21 o 28.198  2.2539 7727.11    1217.20   7888.40    1740.03   7572.56    1703.32   28.399  3.2300 27.817  3.2307 0.5819263      4.568397  
1 1 1 12  -1  0  o 189.799 7.2878 348361.00  26663.23  0.0000     0.0000    348361.00  26663.23  ?       ?      189.799 7.2878 0.000000       7.287788  
1 1 1 12  -1  1  o 151.968 4.3073 223179.09  12628.31  215562.41  17904.77  230718.50  17813.84  149.283 6.2242 154.460 5.9832 -5.177231      8.633621  
1 1 1 12  -1  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  -1  3  f 205.042 5.5130 406253.81  21810.33  389228.50  30863.62  423236.91  30825.36  200.613 7.9823 209.220 7.6420 -8.606674      11.05063  
1 1 1 12  -1  4  o 299.627 7.7422 867464.00  44762.16  866644.69  63339.41  868281.62  63267.17  299.384 10.974 299.668 10.951 -0.2838135     15.50281  
1 1 1 12  -1  5  o 79.321  4.0730 60914.78   6218.44   60914.78   6218.44   0.0000     0.0000    79.321  4.0730 ?       ?      0.000000       4.073037  
1 1 1 12  -1  6  o 88.792  3.0226 76216.13   5175.38   74804.45   7357.04   77599.05   7281.73   87.909  4.3470 89.546  4.2226 -1.636925      6.060284  
1 1 1 12  -1  7  o 84.030  2.9391 68265.37   4762.16   64014.06   6775.68   72415.38   6694.48   81.306  4.3308 86.506  4.0182 -5.200264      5.907764  
1 1 1 12  -1  8  o 43.389  3.3871 18289.18   2815.69   18289.18   2815.69   0.0000     0.0000    43.389  3.3871 ?       ?      0.000000       3.387107  
1 1 1 12  -1  9  o 26.534  3.2311 6899.22    1621.63   0.0000     0.0000    6899.22    1621.63   ?       ?      26.534  3.2311 0.000000       3.231125  
1 1 1 12  -1  10 o 183.039 4.9997 323751.50  17656.87  329533.41  25035.98  318029.69  24905.70  184.601 7.0355 181.342 7.1255 3.259018       10.01356  
1 1 1 12  -1  11 o 79.585  2.8625 61237.68   4392.32   62906.48   6273.44   59633.03   6151.70   80.613  4.0426 78.480  4.0728 2.132401       5.738507  
1 1 1 12  -1  12 o 39.498  2.3270 15116.75   1767.12   14305.51   2535.82   15882.64   2463.91   38.334  3.4626 40.432  3.1812 -2.097355      4.702065  
1 1 1 12  -1  13 o 95.550  3.1423 88253.74   5790.54   90503.24   8267.43   86087.55   8112.87   96.711  4.4384 94.316  4.4668 2.395210       6.296952  
1 1 1 12  -1  14 o 31.610  2.2457 9697.19    1361.96   12191.74   1969.71   7411.91    1885.28   35.414  2.9055 27.465  3.6442 7.948740       4.660727  
1 1 1 12  -1  15 o 115.638 3.5235 129241.40  7859.46   138903.20  11203.68  119879.80  11028.32  119.840 4.8510 111.304 5.1445 8.535980       7.070938  
1 1 1 12  -1  16 o 48.136  2.4012 22429.89   2225.13   21636.93   3194.91   23176.84   3100.82   47.205  3.5302 48.881  3.3042 -1.675800      4.835303  
1 1 1 12  -1  17 o 87.511  3.0087 74035.00   5077.28   69031.37   7237.98   78882.41   7124.09   84.434  4.4546 90.291  4.0963 -5.856377      6.051675  
1 1 1 12  -1  18 o 93.360  3.1022 84256.81   5585.46   97290.68   7958.84   71607.51   7840.55   100.293 4.1179 85.985  4.7400 14.30828       6.278913  
1 1 1 12  -1  19 o 55.925  2.4999 30260.43   2693.10   35442.35   3854.58   25318.50   3764.27   60.494  3.3120 51.061  3.8456 9.432697       5.075257  
1 1 1 12  -1  20 o 41.023  2.3740 16304.22   1872.70   16767.96   2645.20   15838.23   2651.61   41.539  3.3252 40.354  3.4351 1.184803       4.780869  
1 1 1 12  -1  21 o 63.640  2.6262 39173.80   3220.76   41189.82   4604.68   37242.75   4506.59   65.209  3.6713 61.989  3.7825 3.220139       5.271202  
1 1 1 12  0   0  o 62.974  2.5953 38358.73   3149.56   33871.00   4476.87   42756.50   4431.77   59.095  3.9454 66.453  3.4653 -7.357849      5.251131  
1 1 1 12  0   1  o 15.360  2.3040 2328.85    662.388   1298.93    942.039   3335.99    931.564   11.711  3.7126 18.391  2.7035 -6.679737      4.592637  
1 1 1 12  0   2  o 135.110 3.9438 176419.09  10279.34  179482.50  14574.39  173386.80  14500.26  136.223 5.5516 133.883 5.6207 2.339981       7.900156  
1 1 1 12  0   3  o 177.074 6.9086 303229.59  23580.02  303229.59  23580.02  0.0000     0.0000    177.074 6.9086 ?       ?      0.000000       6.908647  
1 1 1 12  0   4  o 108.251 3.3956 113263.60  7090.00   123033.60  10061.09  103625.80  9992.80   112.784 4.6291 103.472 5.0157 9.311386       6.825329  
1 1 1 12  0   5  o 182.353 4.9967 321331.31  17580.05  304991.69  24921.07  337516.69  24803.24  177.574 7.2825 186.833 6.8860 -9.258820      10.02259  
1 1 1 12  0   6  f 79.481  2.8758 61079.98   4406.99   50487.68   6270.60   71418.23   6194.95   72.168  4.5220 85.920  3.7425 -13.75222      5.869761  
1 1 1 12  0   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  0   8  o 186.174 5.0855 334934.41  18267.47  313346.69  25898.26  356309.50  25770.42  179.986 7.4670 191.968 6.9628 -11.98157      10.20963  
1 1 1 12  0   9  o 204.998 5.5015 406078.69  21760.42  415776.81  30837.74  396460.59  30710.41  207.362 7.7140 202.475 7.8688 4.886887       11.01929  
1 1 1 12  0   10 o 111.874 3.4709 120969.30  7489.78   119457.50  10654.79  122446.10  10530.60  111.115 4.9779 112.504 4.8583 -1.389366      6.955740  
1 1 1 12  0   11 o 153.751 4.3395 228445.00  12872.06  238892.09  18291.94  218196.70  18116.99  157.174 6.0375 150.192 6.2598 6.981873       8.696946  
1 1 1 12  0   12 o 247.988 6.4986 594238.31  31096.11  610993.38  44084.54  577646.38  43869.33  251.382 9.0958 244.408 9.3113 6.973602       13.01664  
1 1 1 12  0   13 o 67.531  2.6605 44104.77   3462.94   48311.23   4979.09   40163.66   4819.48   70.638  3.6624 64.376  3.8948 6.262566       5.346251  
1 1 1 12  0   14 o 68.900  2.6821 45909.00   3562.04   48607.06   5127.16   43391.79   4952.35   70.850  3.7607 66.925  3.8479 3.925011       5.380467  
1 1 1 12  0   15 o 126.629 3.7525 154969.00  9166.61   165810.70  13077.58  144497.50  12852.44  130.938 5.1819 122.207 5.4595 8.730934       7.527203  
1 1 1 12  0   16 o 41.763  2.3517 16894.98   1889.03   15118.62   2727.50   18532.55   2618.79   39.403  3.6249 43.698  3.1238 -4.295216      4.785220  
1 1 1 12  0   17 o 43.983  2.3637 18733.25   2000.33   23081.92   2882.80   14695.34   2777.89   48.795  3.0748 38.831  3.7510 9.964516       4.850220  
1 1 1 12  0   18 o 123.756 3.6981 148019.20  8828.57   166140.00  12577.53  130419.30  12395.43  131.076 4.9777 116.085 5.5452 14.99134       7.451609  
1 1 1 12  0   19 o 42.163  2.3701 17219.68   1922.05   19522.38   2751.37   15024.80   2686.19   44.850  3.1975 39.283  3.5801 5.566998       4.800105  
1 1 1 12  0   20 o 16.675  2.5670 2747.63    800.161   2058.80    1145.75   3403.45    1117.96   14.391  3.9859 18.503  3.2469 -4.112411      5.141012  
1 1 1 12  1   0  o 109.184 3.4136 115222.90  7188.92   103993.60  10192.91  126337.20  10140.63  103.652 5.1078 114.291 4.6037 -10.63969      6.876318  
1 1 1 12  1   1  o 109.722 3.4135 116360.90  7224.24   123783.50  10262.05  109068.40  10171.77  113.124 4.7076 106.163 4.9751 6.961243       6.849324  
1 1 1 12  1   2  f 88.650  3.0261 75974.45   5173.15   69583.06   7351.92   82242.22   7280.47   84.769  4.5071 92.197  4.0992 -7.428047      6.092388  
1 1 1 12  1   3  o 53.903  2.4814 28115.91   2576.18   26417.05   3657.37   29788.83   3629.33   52.177  3.6527 55.438  3.4064 -3.260937      4.994526  
1 1 1 12  1   4  o 179.704 4.9331 312062.91  17103.78  308825.50  24223.76  315281.50  24153.19  178.698 7.0330 180.563 6.9394 -1.864655      9.880231  
1 1 1 12  1   5  o 165.196 6.5429 263925.00  20832.33  263925.00  20832.33  0.0000     0.0000    165.196 6.5429 ?       ?      0.000000       6.542866  
1 1 1 12  1   6  o 141.163 5.7562 192735.80  15659.28  0.0000     0.0000    192735.80  15659.28  ?       ?      141.163 5.7562 0.000000       5.756167  
1 1 1 12  1   7  o 223.939 5.9365 484577.69  25651.18  504042.81  36355.85  465282.19  36197.18  228.323 8.2587 219.345 8.5615 8.978119       11.89562  
1 1 1 12  1   8  o 36.906  2.3049 13203.65   1634.61   13454.06   2346.76   12967.67   2278.14   37.181  3.3026 36.501  3.2663 0.6804161      4.645019  
1 1 1 12  1   9  o 86.530  2.9952 72385.86   4997.62   69905.35   7125.91   74786.93   7010.90   84.974  4.3569 87.909  4.1413 -2.934814      6.011056  
1 1 1 12  1   10 o 128.586 3.8110 159797.80  9453.35   161639.80  13443.30  157995.91  13296.02  129.270 5.3968 127.801 5.3993 1.468018       7.633980  
1 1 1 12  1   11 o 119.877 3.6267 138889.80  8386.38   142054.09  11950.35  135819.20  11771.93  121.183 5.1179 118.487 5.1569 2.695801       7.265424  
1 1 1 12  1   12 o 116.415 3.5454 130985.70  7961.64   141748.00  11360.47  120598.00  11161.09  121.062 4.8691 111.635 5.1912 9.426750       7.117320  
1 1 1 12  1   13 o 58.142  2.5252 32703.84   2828.65   37125.63   4085.81   28633.69   3919.98   61.911  3.4307 54.325  3.7596 7.586304       5.089592  
1 1 1 12  1   14 o 27.227  2.2488 7206.94    1171.90   7488.22    1712.93   6959.44    1606.79   27.655  3.2705 26.657  3.1841 0.9979897      4.564452  
1 1 1 12  1   15 o 62.722  2.5961 38051.93   3137.86   41373.69   4525.35   34975.86   4354.78   65.359  3.5991 60.066  3.7732 5.292847       5.214461  
1 1 1 12  1   16 o 55.982  2.5165 30323.45   2713.70   31879.67   3911.69   28879.58   3767.84   57.349  3.5493 54.570  3.5953 2.779015       5.052086  
1 1 1 12  1   17 f 46.230  2.3979 20692.88   2133.58   25803.93   3077.10   15960.41   2960.94   51.601  3.1021 40.475  3.8338 11.12658       4.931638  
1 1 1 12  1   18 o 46.928  2.4269 21321.80   2191.97   25798.98   3146.80   17101.89   3055.05   51.592  3.1737 41.911  3.8163 9.680763       4.963530  
1 1 1 12  1   19 o 21.963  2.3687 4712.07    988.839   6115.10    1418.66   3386.30    1379.04   24.986  3.0000 18.371  4.0006 6.614721       5.000430  
1 1 1 12  1   20 o 18.988  2.4195 3537.99    867.115   4934.08    1251.18   2247.72    1202.82   22.410  2.9635 15.009  4.0547 7.400844       5.022220  
1 1 1 12  2   0  o 83.348  2.9206 67161.27   4693.76   74815.44   6658.70   59601.61   6617.46   87.935  3.9309 78.442  4.3857 9.492607       5.889570  
1 1 1 12  2   1  o 156.726 4.4019 237368.59  13309.95  254459.80  18866.40  220433.41  18780.11  162.222 6.0326 150.953 6.4570 11.26891       8.836602  
1 1 1 12  2   2  o 155.632 4.3787 234068.41  13147.54  254894.41  18641.22  213454.59  18546.01  162.363 5.9552 148.539 6.4808 13.82466       8.801382  
1 1 1 12  2   3  o 81.658  2.9178 64468.45   4593.88   55692.10   6504.87   73201.00   6488.61   75.813  4.4626 86.982  3.8724 -11.16848      5.908510  
1 1 1 12  2   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  2   5  f 120.664 5.1478 140845.09  11968.09  0.0000     0.0000    140845.09  11968.09  ?       ?      120.664 5.1478 0.000000       5.147757  
1 1 1 12  2   6  o 20.707  2.3118 4191.92    908.724   4745.06    1291.40   3649.40    1278.95   21.946  3.1361 19.129  3.5939 2.817005       4.769820  
1 1 1 12  2   7  o 171.957 4.7480 285740.00  15752.18  297474.19  22360.20  274178.81  22194.63  175.395 6.6131 168.368 6.8401 7.026855       9.514257  
1 1 1 12  2   8  o 10.561  2.6234 1119.76    532.665   989.856    796.936   1224.66    716.131   10.384  3.4251 11.132  3.1757 -0.7474575     4.670805  
1 1 1 12  2   9  o 99.169  3.2272 95063.62   6172.41   97037.41   8804.76   93156.23   8655.36   100.143 4.5647 98.115  4.5806 2.028122       6.466716  
1 1 1 12  2   10 o 93.254  3.1149 84066.45   5601.87   85566.52   8004.15   82626.26   7842.79   94.031  4.4201 92.399  4.4079 1.632744       6.242314  
1 1 1 12  2   11 o 173.137 4.7972 289674.41  16024.61  275399.69  22775.09  303669.69  22551.00  168.736 7.0043 177.215 6.6008 -8.478638      9.624516  
1 1 1 12  2   12 f 113.423 3.5100 124341.40  7679.12   118786.90  10966.02  129685.90  10756.83  110.794 5.1391 115.790 4.8210 -4.995468      7.046427  
1 1 1 12  2   13 f 102.193 3.2708 100945.40  6446.90   105450.20  9230.59   96655.07   9008.07   104.401 4.5894 99.939  4.6803 4.461594       6.554995  
1 1 1 12  2   14 o 57.167  2.5200 31617.91   2775.26   30718.13   4013.69   32442.20   3841.60   56.280  3.7136 57.861  3.4537 -1.580605      5.071345  
1 1 1 12  2   15 o 89.248  3.0301 77001.33   5215.02   83661.02   7484.40   70716.75   7270.56   92.987  4.1784 85.464  4.4201 7.523705       6.082513  
1 1 1 12  2   16 o 60.743  2.5662 35691.29   3003.52   43058.18   4329.53   28856.66   4170.19   66.692  3.3725 54.521  3.9882 12.17089       5.222962  
1 1 1 12  2   17 o 80.723  2.8907 63000.85   4499.12   72816.88   6462.60   53769.12   6267.31   86.753  3.8671 74.494  4.3757 12.25957       5.839641  
1 1 1 12  2   18 o 52.410  2.4778 26583.09   2500.78   32089.20   3608.10   21492.63   3469.25   57.555  3.2594 47.021  3.8542 10.53428       5.047692  
1 1 1 12  2   19 o 87.983  3.0312 74835.84   5142.73   77312.54   7376.88   72493.99   7173.23   89.377  4.2863 86.539  4.3056 2.837616       6.075443  
1 1 1 12  3   0  f 94.461  3.1305 86253.65   5702.95   75026.95   8084.33   97374.68   8046.19   88.018  4.7739 100.334 4.1615 -12.31653      6.333122  
1 1 1 12  3   1  o 143.593 4.1152 199261.91  11400.17  217951.50  16158.58  180739.41  16086.23  150.134 5.5828 136.676 6.1099 13.45810       8.276336  
1 1 1 12  3   2  o 13.169  3.4089 1737.50    873.662   1737.50    873.662   0.0000     0.0000    13.169  3.4089 ?       ?      0.000000       3.408914  
1 1 1 12  3   3  o 140.461 5.7570 190826.00  15583.28  0.0000     0.0000    190826.00  15583.28  ?       ?      140.461 5.7570 0.000000       5.756998  
1 1 1 12  3   4  o 152.243 4.3196 223987.20  12687.25  236639.50  17973.80  211422.80  17911.34  156.433 5.9604 147.837 6.2879 8.596008       8.663986  
1 1 1 12  3   5  o 81.480  2.9029 64187.21   4560.46   65650.52   6495.50   62764.67   6404.40   82.354  4.0970 80.517  4.1325 1.836769       5.819223  
1 1 1 12  3   6  o 64.149  2.6279 39801.93   3248.66   39250.16   4638.36   40333.22   4551.48   63.643  3.7910 64.525  3.6676 -0.8823090     5.274770  
1 1 1 12  3   7  o 138.784 4.0405 186141.70  10817.93  173942.30  15376.04  198099.30  15222.85  134.083 5.9528 143.126 5.5177 -9.042755      8.116755  
1 1 1 12  3   8  o 65.452  2.6474 41434.23   3339.50   40423.02   4785.51   42394.09   4662.42   64.587  3.8542 66.159  3.6635 -1.572220      5.317513  
1 1 1 12  3   9  o 161.525 4.5196 252126.59  14084.42  261903.50  20011.78  242530.09  19826.29  164.570 6.3082 158.350 6.4971 6.220627       9.055711  
1 1 1 12  3   10 o 53.017  2.4758 27200.40   2527.93   27439.41   3641.85   26978.17   3511.76   53.188  3.5661 52.744  3.4669 0.4443283      4.973579  
1 1 1 12  3   11 o 69.005  2.6965 46048.82   3586.47   47184.76   5166.25   44992.11   4982.79   69.798  3.8476 68.154  3.8008 1.643448       5.408298  
1 1 1 12  3   12 o 88.864  3.0388 76341.55   5207.42   74169.16   7476.66   78388.23   7257.06   87.529  4.4375 90.003  4.1866 -2.473351      6.100806  
1 1 1 12  3   13 o 97.939  3.1777 92718.00   6002.26   104102.40  8618.35   81994.88   8364.31   103.742 4.3111 92.029  4.7221 11.71373       6.394008  
1 1 1 12  3   14 o 17.497  2.3452 3009.08    772.498   4574.65    1131.20   1640.92    1057.48   21.588  2.7775 12.987  3.9026 8.601571       4.790053  
1 1 1 12  3   15 o 33.734  2.2842 11038.79   1479.34   11509.60   2151.05   10616.28   2037.74   34.369  3.2806 32.999  3.2392 1.369263       4.610321  
1 1 1 12  3   16 o 40.472  2.3827 15871.07   1854.03   17477.73   2684.76   14406.32   2563.45   42.416  3.3036 38.468  3.4885 3.948101       4.804494  
1 1 1 12  3   17 o 34.588  2.3611 11605.95   1567.67   10362.19   2250.03   12779.30   2185.43   32.556  3.6410 36.242  3.1538 -3.686577      4.817000  
1 1 1 12  3   18 o 48.003  2.4484 22307.90   2262.22   21152.03   3270.80   23367.90   3132.21   46.660  3.6590 49.081  3.3241 -2.421295      4.943491  
1 1 1 12  4   0  o 107.015 3.3767 110693.70  6969.90   90770.35   9864.38   130556.90  9849.49   96.811  5.2963 116.196 4.3972 -19.38484      6.883797  
1 1 1 12  4   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  4   2  o 271.770 10.011 714152.31  52450.18  0.0000     0.0000    714152.31  52450.18  ?       ?      271.770 10.011 0.000000       10.01057  
1 1 1 12  4   3  o 69.446  2.7108 46639.24   3628.54   49462.40   5132.21   43817.56   5130.85   71.474  3.7311 67.246  3.9685 4.227348       5.447002  
1 1 1 12  4   4  o 70.565  2.7289 48153.45   3711.78   47653.25   5260.93   48649.22   5237.65   70.142  3.8991 70.876  3.8409 -0.7346191     5.473181  
1 1 1 12  4   5  f 219.915 5.8698 467325.41  24906.80  429790.59  35280.23  504619.81  35167.12  210.795 8.6851 228.464 7.9828 -17.66878      11.79644  
1 1 1 12  4   6  o 119.552 3.6225 138138.09  8353.89   144342.41  11876.52  132062.30  11752.81  122.159 5.0451 116.830 5.2222 5.328964       7.261157  
1 1 1 12  4   7  o 38.440  3.2796 14372.32   2411.44   0.0000     0.0000    14372.32   2411.44   ?       ?      38.440  3.2796 0.000000       3.279604  
1 1 1 12  4   8  o 85.684  2.9744 70977.21   4914.42   74115.66   7021.99   67964.18   6880.25   87.511  4.1669 83.787  4.2661 3.723877       5.963445  
1 1 1 12  4   9  o 56.906  2.5232 31331.13   2766.07   32700.31   3968.92   30038.00   3857.11   58.085  3.5552 55.658  3.6079 2.427338       5.065206  
1 1 1 12  4   10 o 48.978  2.4225 23220.15   2284.22   22850.24   3293.26   23563.09   3170.96   48.517  3.5392 49.285  3.3515 -0.7680626     4.874237  
1 1 1 12  4   11 o 72.399  2.7490 50686.96   3836.70   50887.97   5522.26   50499.40   5334.44   72.487  3.9599 72.216  3.8388 0.2715759      5.515123  
1 1 1 12  4   12 o 43.340  2.3461 18190.42   1956.34   20731.93   2844.49   15909.15   2694.92   46.225  3.2062 40.441  3.4846 5.784515       4.735222  
1 1 1 12  4   13 f 50.683  2.4179 24860.74   2359.79   31466.84   3429.82   18922.66   3251.78   57.000  3.1278 44.100  3.8569 12.90007       4.965783  
1 1 1 12  4   14 o 33.902  2.2947 11148.91   1493.50   12045.42   2162.50   10331.34   2065.11   35.172  3.2193 32.540  3.3333 2.632633       4.634124  
1 1 1 12  4   15 o 66.148  2.6800 42319.89   3416.52   40380.33   4938.92   44099.69   4731.15   64.545  3.9816 67.482  3.6439 -2.936989      5.397343  
1 1 1 12  4   16 o 106.781 3.3821 110209.50  6965.67   113032.10  9976.12   107524.20  9730.37   108.087 4.7911 105.416 4.7922 2.671730       6.776413  
1 1 1 12  4   17 o 112.043 3.4874 121335.00  7536.67   124375.80  10787.29  118435.30  10534.15  113.385 4.9382 110.639 4.9426 2.746346       6.986816  
1 1 1 12  4   18 o 33.450  2.3389 10856.79   1501.35   13217.11   2207.27   8824.58    2048.11   36.865  3.1300 30.015  3.6054 6.849524       4.774492  
1 1 1 12  5   0  o 72.031  3.8920 50245.84   5393.91   0.0000     0.0000    50245.84   5393.91   ?       ?      72.031  3.8920 0.000000       3.892000  
1 1 1 12  5   1  o 120.355 3.6350 139999.50  8439.24   143978.20  11955.89  136048.59  11913.99  122.003 5.0855 118.584 5.2151 3.418839       7.284208  
1 1 1 12  5   2  o 118.339 3.6001 135350.41  8218.02   124642.80  11650.39  145954.50  11593.89  113.489 5.3305 122.847 4.8967 -9.357521      7.238272  
1 1 1 12  5   3  f 202.102 5.4423 394688.31  21222.21  392056.41  30017.68  397318.41  30007.78  201.351 7.7340 202.702 7.6795 -1.350784      10.89901  
1 1 1 12  5   4  o 220.998 5.8819 471935.31  25081.26  447179.31  35482.56  496657.00  35457.97  215.029 8.5616 226.647 8.1140 -11.61818      11.79571  
1 1 1 12  5   5  o 221.664 8.3355 475121.09  35618.89  0.0000     0.0000    475121.09  35618.89  ?       ?      221.664 8.3355 0.000000       8.335462  
1 1 1 12  5   6  o 58.093  2.5385 32649.88   2841.10   29994.57   4053.52   35213.91   3983.24   55.605  3.7976 60.291  3.4352 -4.686508      5.120773  
1 1 1 12  5   7  o 103.774 3.3198 104092.80  6644.60   92401.63   9457.67   115488.10  9337.24   97.693  5.0298 109.273 4.4338 -11.57932      6.705089  
1 1 1 12  5   8  o 88.046  3.0139 74941.55   5117.14   79241.63   7300.71   70788.97   7174.41   90.492  4.1889 85.510  4.3589 4.981895       6.045390  
1 1 1 12  5   9  o 32.344  2.2693 10151.03   1408.45   9244.39    2025.54   10999.77   1959.79   30.746  3.4720 33.613  3.0523 -2.867132      4.622912  
1 1 1 12  5   10 o 58.422  2.5391 33019.56   2857.85   31408.29   4112.02   34525.04   3974.72   56.908  3.7627 59.695  3.4626 -2.786762      5.113451  
1 1 1 12  5   11 o 106.149 3.3617 108910.70  6882.79   104479.40  9840.87   113154.10  9630.01   103.903 4.9182 108.153 4.6213 -4.249817      6.748704  
1 1 1 12  5   12 o 87.306  2.9942 73688.63   5040.88   76070.09   7240.54   71448.60   7022.23   88.657  4.2412 85.915  4.2455 2.741844       6.000999  
1 1 1 12  5   13 o 8.8516  2.5293 774.071    453.934   944.201    609.981   562.916    679.560   9.8535  2.9646 8.5704  3.1407 1.283102       4.318881  
1 1 1 12  5   14 o 71.435  2.7476 49347.78   3783.37   49418.26   5458.16   49282.60   5248.95   71.429  3.9724 71.338  3.8239 0.9029388E-01  5.513858  
1 1 1 12  5   15 o 98.768  3.2134 94294.97   6121.05   104788.50  8769.15   84323.96   8548.02   104.082 4.3724 93.328  4.7584 10.75364       6.462224  
1 1 1 12  5   16 o 138.681 4.0106 185865.41  10729.99  205239.00  15302.03  167124.30  15050.10  145.689 5.4483 131.424 5.9451 14.26453       8.063986  
1 1 1 12  5   17 o 34.691  2.3232 11672.75   1547.49   13733.54   2254.59   9837.11    2127.88   37.583  3.1349 31.722  3.5333 5.860792       4.723567  
1 1 1 12  6   0  o 133.445 3.9057 172099.50  10054.56  166713.80  14208.89  177501.09  14229.71  131.277 5.6176 135.472 5.4501 -4.194977      7.826906  
1 1 1 12  6   1  o 103.817 3.3008 104178.60  6609.42   109725.60  9347.56   98632.69   9346.71   106.502 4.5553 100.953 4.8080 5.549011       6.623219  
1 1 1 12  6   2  o 83.925  2.9378 68094.63   4754.15   54905.30   6728.50   81243.93   6718.28   75.263  4.6520 91.648  3.8041 -16.38515      6.009328  
1 1 1 12  6   3  o 247.225 6.4969 590587.31  30992.16  635580.62  43821.14  545559.38  43837.94  256.405 8.8630 237.503 9.5773 18.90222       13.04906  
1 1 1 12  6   4  o 29.718  2.3038 8579.10    1311.89   10844.10   1870.73   6387.39    1840.22   33.383  2.9314 25.430  3.8688 7.952856       4.853974  
1 1 1 12  6   5  o 78.876  2.8487 60153.49   4332.15   61553.98   6151.20   58775.20   6102.25   79.741  4.0072 77.912  4.0697 1.828568       5.711423  
1 1 1 12  6   6  o 100.925 3.2510 98457.59   6328.19   97468.27   8983.80   99431.92   8915.40   100.361 4.6478 101.373 4.5657 -1.011803      6.515144  
1 1 1 12  6   7  o 38.672  2.2973 14491.84   1707.96   14985.29   2444.16   14020.93   2387.69   39.260  3.2529 37.963  3.2892 1.296352       4.625974  
1 1 1 12  6   8  o 97.797  3.1906 92451.07   6017.98   93503.59   8558.34   91421.66   8463.86   98.300  4.5203 97.198  4.5214 1.102928       6.393471  
1 1 1 12  6   9  o 41.354  2.3292 16565.95   1852.66   16624.33   2661.29   16511.05   2580.67   41.356  3.3611 41.222  3.2685 0.1346359      4.688241  
1 1 1 12  6   10 o 95.229  3.1366 87662.32   5760.53   90133.49   8228.14   85286.70   8067.47   96.513  4.4263 93.875  4.4627 2.638123       6.285574  
1 1 1 12  6   11 o 64.786  2.6111 40594.05   3260.21   44555.41   4692.81   36898.48   4532.64   67.833  3.5951 61.698  3.8229 6.134853       5.247783  
1 1 1 12  6   12 o 91.929  3.0642 81692.98   5432.31   91507.76   7792.47   72413.55   7576.96   97.260  4.1583 86.479  4.5529 10.78093       6.166078  
1 1 1 12  6   13 o 101.529 3.2447 99638.03   6353.86   112119.80  9098.63   87757.23   8876.90   107.667 4.3851 95.210  4.8437 12.45718       6.533799  
1 1 1 12  6   14 o 18.242  2.3842 3268.07    819.851   2033.22    1195.36   4364.93    1126.59   14.348  4.1060 21.071  2.8408 -6.723028      4.992898  
1 1 1 12  6   15 o 48.219  2.4269 22507.59   2252.64   26165.87   3263.10   19176.93   3113.57   51.953  3.2689 44.414  3.6626 7.539085       4.909163  
1 1 1 12  6   16 o 72.886  2.7616 51370.41   3880.12   54598.26   5573.82   48335.43   5404.73   75.096  3.8562 70.639  3.9779 4.457016       5.540250  
1 1 1 12  7   0  o 76.253  2.8502 56223.09   4189.75   0.0000     0.0000    56223.09   4189.75   ?       ?      76.253  2.8502 0.000000       2.850157  
1 1 1 12  7   1  o 18.786  2.4601 3466.07    871.099   1862.37    1205.89   5216.13    1259.71   13.842  4.1692 23.062  2.8919 -9.219957      5.073981  
1 1 1 12  7   2  o 223.399 5.9225 482244.19  25528.77  416962.59  36091.73  547608.38  36114.54  207.605 9.0236 238.012 7.8678 -30.40605      11.97190  
1 1 1 12  7   3  o 124.331 3.7143 149398.30  8908.28   137105.20  12566.63  161815.80  12630.02  119.033 5.4814 129.353 5.0657 -10.32043      7.463677  
1 1 1 12  7   4  o 68.784  3.8056 45824.83   5035.54   45824.83   5035.54   0.0000     0.0000    68.784  3.8056 ?       ?      0.000000       3.805620  
1 1 1 12  7   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  7   6  f 90.781  3.0537 79668.23   5346.00   80546.43   7582.86   78800.35   7538.12   91.230  4.3162 90.232  4.3386 0.9975662      6.119837  
1 1 1 12  7   7  o 37.912  2.2906 13929.26   1669.22   16228.37   2392.50   11748.69   2330.01   40.882  3.0524 34.703  3.5255 6.178986       4.663314  
1 1 1 12  7   8  o 91.455  3.0648 80853.46   5405.31   81758.95   7675.81   79962.72   7613.09   91.915  4.3365 90.897  4.3496 1.018181       6.141961  
1 1 1 12  7   9  o 28.778  2.2413 8045.60    1235.83   8985.88    1775.35   7161.67    1721.34   30.351  3.0711 27.024  3.3713 3.326176       4.560457  
1 1 1 12  7   10 o 49.538  2.3964 23751.66   2285.77   24818.83   3281.82   22746.22   3185.48   50.585  3.3788 48.414  3.4292 2.171608       4.814115  
1 1 1 12  7   11 o 12.405  2.7039 1544.08    629.453   1769.16    907.015   1334.96    874.250   13.296  3.4892 11.732  3.5534 1.563776       4.980058  
1 1 1 12  7   12 o 24.771  2.2724 5974.87    1074.99   6950.77    1568.42   5110.23    1476.30   26.649  3.1056 22.745  3.4707 3.904514       4.657326  
1 1 1 12  7   13 o 51.214  2.4419 25384.01   2408.19   27584.59   3456.31   23307.78   3357.24   53.342  3.3724 49.000  3.5723 4.341343       4.912701  
1 1 1 12  7   14 o 54.717  2.4950 28969.79   2629.54   27724.03   3766.88   30153.84   3672.38   53.457  3.6710 55.777  3.4258 -2.319569      5.021235  
1 1 1 12  7   15 f 39.133  2.3347 14839.54   1756.40   17604.98   2525.88   12250.51   2443.99   42.587  3.0923 35.434  3.6224 7.152943       4.762759  
1 1 1 12  8   0  o 75.486  2.8309 55098.92   4119.56   0.0000     0.0000    55098.92   4119.56   ?       ?      75.486  2.8309 0.000000       2.830904  
1 1 1 12  8   1  o 57.491  2.5668 31978.88   2842.63   0.0000     0.0000    31978.88   2842.63   ?       ?      57.491  2.5668 0.000000       2.566776  
1 1 1 12  8   2  o 70.185  2.7420 47637.15   3709.35   0.0000     0.0000    47637.15   3709.35   ?       ?      70.185  2.7420 0.000000       2.741969  
1 1 1 12  8   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  8   4  o 94.302  4.4020 86057.81   7994.67   86057.81   7994.67   0.0000     0.0000    94.302  4.4020 ?       ?      0.000000       4.401984  
1 1 1 12  8   5  o 165.405 6.5032 264585.91  20732.69  264585.91  20732.69  0.0000     0.0000    165.405 6.5032 ?       ?      0.000000       6.503168  
1 1 1 12  8   6  f 91.984  4.3429 81881.98   7692.95   81881.98   7692.95   0.0000     0.0000    91.984  4.3429 ?       ?      0.000000       4.342907  
1 1 1 12  8   7  o 94.625  4.4150 86647.25   8045.77   86647.25   8045.77   0.0000     0.0000    94.625  4.4150 ?       ?      0.000000       4.415006  
1 1 1 12  8   8  o 97.997  4.5068 92926.56   8506.34   92926.56   8506.34   0.0000     0.0000    97.997  4.5068 ?       ?      0.000000       4.506776  
1 1 1 12  8   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  8   10 o 48.333  3.4265 22670.35   3177.53   22670.35   3177.53   0.0000     0.0000    48.333  3.4265 ?       ?      0.000000       3.426452  
1 1 1 12  8   11 o 10.768  3.3407 1112.04    766.885   1112.04    766.885   0.0000     0.0000    10.768  3.3407 ?       ?      0.000000       3.340700  
1 1 1 12  8   12 o 37.297  3.2819 13536.47   2339.86   13536.47   2339.86   0.0000     0.0000    37.297  3.2819 ?       ?      0.000000       3.281938  
1 1 1 12  8   13 o 51.366  2.4294 25533.88   2403.08   28749.28   3424.23   22413.45   3373.27   54.467  3.2704 48.039  3.6637 6.427704       4.911024  
1 1 1 12  8   14 o 15.360  3.4409 2369.02    995.313   2369.02    995.313   0.0000     0.0000    15.360  3.4409 ?       ?      0.000000       3.440861  
1 1 1 12  9   0  o 100.164 3.2632 96981.31   6303.94   0.0000     0.0000    96981.31   6303.94   ?       ?      100.164 3.2632 0.000000       3.263238  
1 1 1 12  9   1  f 96.125  3.1705 89318.97   5877.59   0.0000     0.0000    89318.97   5877.59   ?       ?      96.125  3.1705 0.000000       3.170506  
1 1 1 12  9   2  o 77.841  4.1006 58671.24   6142.59   0.0000     0.0000    58671.24   6142.59   ?       ?      77.841  4.1006 0.000000       4.100583  
1 1 1 12  9   3  o 154.359 6.2306 230447.80  18535.35  0.0000     0.0000    230447.80  18535.35  ?       ?      154.359 6.2306 0.000000       6.230623  
1 1 1 12  9   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  9   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  9   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  9   7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  9   8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  9   9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  9   10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  9   11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  9   12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  9   13 o 21.090  3.2687 4396.75    1288.30   0.0000     0.0000    4396.75    1288.30   ?       ?      21.090  3.2687 0.000000       3.268711  
1 1 1 12  10  0  o 182.151 4.9913 320617.09  17541.52  0.0000     0.0000    320617.09  17541.52  ?       ?      182.151 4.9913 0.000000       4.991333  
1 1 1 12  10  1  f 114.100 3.5299 125829.70  7768.73   0.0000     0.0000    125829.70  7768.73   ?       ?      114.100 3.5299 0.000000       3.529871  
1 1 1 12  10  2  o 70.497  3.9223 48136.90   5318.93   0.0000     0.0000    48136.90   5318.93   ?       ?      70.497  3.9223 0.000000       3.922312  
1 1 1 12  10  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  10  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  10  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  10  6  o 30.308  3.2619 8972.69    1879.23   0.0000     0.0000    8972.69    1879.23   ?       ?      30.308  3.2619 0.000000       3.261921  
1 1 1 12  10  7  o 33.212  3.2432 10752.72   2053.74   0.0000     0.0000    10752.72   2053.74   ?       ?      33.212  3.2432 0.000000       3.243246  
1 1 1 12  10  8  o 67.593  2.6994 44187.73   3516.59   0.0000     0.0000    44187.73   3516.59   ?       ?      67.593  2.6994 0.000000       2.699365  
1 1 1 12  10  9  o 19.601  2.3472 3762.87    870.840   0.0000     0.0000    3762.87    870.840   ?       ?      19.601  2.3472 0.000000       2.347209  
1 1 1 12  10  10 o 26.062  2.3284 6611.07    1159.59   0.0000     0.0000    6611.07    1159.59   ?       ?      26.062  2.3284 0.000000       2.328415  
1 1 1 12  10  11 o 30.095  2.2953 8796.48    1323.99   0.0000     0.0000    8796.48    1323.99   ?       ?      30.095  2.2953 0.000000       2.295344  
1 1 1 12  10  12 o 21.746  2.4020 4621.81    991.945   0.0000     0.0000    4621.81    991.945   ?       ?      21.746  2.4020 0.000000       2.402011  
1 1 1 12  11  0  o 79.301  2.8840 60803.53   4409.37   0.0000     0.0000    60803.53   4409.37   ?       ?      79.301  2.8840 0.000000       2.883986  
1 1 1 12  11  1  o 82.682  2.9343 66095.64   4677.92   0.0000     0.0000    66095.64   4677.92   ?       ?      82.682  2.9343 0.000000       2.934265  
1 1 1 12  11  2  o 27.912  3.3601 7631.73    1774.81   0.0000     0.0000    7631.73    1774.81   ?       ?      27.912  3.3601 0.000000       3.360054  
1 1 1 12  11  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  11  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  11  5  o 83.844  4.1435 68046.82   6688.45   0.0000     0.0000    68046.82   6688.45   ?       ?      83.844  4.1435 0.000000       4.143514  
1 1 1 12  11  6  o 18.087  2.6070 3223.95    884.338   0.0000     0.0000    3223.95    884.338   ?       ?      18.087  2.6070 0.000000       2.606972  
1 1 1 12  11  7  o 47.454  2.4132 21800.68   2204.27   0.0000     0.0000    21800.68   2204.27   ?       ?      47.454  2.4132 0.000000       2.413172  
1 1 1 12  11  8  o 62.397  2.5945 37660.20   3119.66   0.0000     0.0000    37660.20   3119.66   ?       ?      62.397  2.5945 0.000000       2.594533  
1 1 1 12  11  9  o 4.9504  2.1230 -27.3280   363.295   0.0000     0.0000    -27.3280   363.295   ?       ?      4.9504  2.1230 0.000000       2.122995  
1 1 1 12  11  10 o 38.018  2.3114 14007.78   1689.02   0.0000     0.0000    14007.78   1689.02   ?       ?      38.018  2.3114 0.000000       2.311416  
1 1 1 12  11  11 o 42.030  2.3647 17111.32   1911.67   0.0000     0.0000    17111.32   1911.67   ?       ?      42.030  2.3647 0.000000       2.364736  
1 1 1 12  12  0  f 25.641  2.4200 6405.01    1184.14   0.0000     0.0000    6405.01    1184.14   ?       ?      25.641  2.4200 0.000000       2.419953  
1 1 1 12  12  1  o 33.131  3.4135 10711.81   2152.87   0.0000     0.0000    10711.81   2152.87   ?       ?      33.131  3.4135 0.000000       3.413522  
1 1 1 12  12  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  12  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  12  4  o 11.776  3.6085 1337.92    898.075   0.0000     0.0000    1337.92    898.075   ?       ?      11.776  3.6085 0.000000       3.608512  
1 1 1 12  12  5  o 50.574  2.4511 24755.96   2386.82   0.0000     0.0000    24755.96   2386.82   ?       ?      50.574  2.4511 0.000000       2.451059  
1 1 1 12  12  6  o 41.085  2.3410 16351.82   1849.76   0.0000     0.0000    16351.82   1849.76   ?       ?      41.085  2.3410 0.000000       2.341035  
1 1 1 12  12  7  o 38.924  2.3426 14682.62   1752.82   0.0000     0.0000    14682.62   1752.82   ?       ?      38.924  2.3426 0.000000       2.342647  
1 1 1 12  12  8  o 37.110  2.2895 13348.15   1632.81   0.0000     0.0000    13348.15   1632.81   ?       ?      37.110  2.2895 0.000000       2.289496  
1 1 1 12  12  9  o 22.139  3.1498 4827.82    1308.73   0.0000     0.0000    4827.82    1308.73   ?       ?      22.139  3.1498 0.000000       3.149825  
1 1 1 12  13  0  o 76.240  2.8217 56203.66   4147.39   0.0000     0.0000    56203.66   4147.39   ?       ?      76.240  2.8217 0.000000       2.821696  
1 1 1 12  13  1  o 88.193  4.2874 75281.76   7280.40   0.0000     0.0000    75281.76   7280.40   ?       ?      88.193  4.2874 0.000000       4.287426  
1 1 1 12  13  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  13  3  o 88.512  4.2783 75826.68   7291.49   0.0000     0.0000    75826.68   7291.49   ?       ?      88.512  4.2783 0.000000       4.278291  
1 1 1 12  13  4  o 27.922  2.2876 7578.81    1222.74   0.0000     0.0000    7578.81    1222.74   ?       ?      27.922  2.2876 0.000000       2.287590  
1 1 1 12  13  5  o 43.863  2.3766 18632.76   2005.71   0.0000     0.0000    18632.76   2005.71   ?       ?      43.863  2.3766 0.000000       2.376636  
1 1 1 12  13  6  o 35.836  2.3072 12451.56   1588.21   0.0000     0.0000    12451.56   1588.21   ?       ?      35.836  2.3072 0.000000       2.307161  
1 1 1 12  13  7  o 5.5372  2.2334 125.821    367.897   0.0000     0.0000    125.821    367.897   ?       ?      5.5372  2.2334 0.000000       2.233359  
1 1 1 12  13  8  o 14.218  2.4919 2009.37    659.292   0.0000     0.0000    2009.37    659.292   ?       ?      14.218  2.4919 0.000000       2.491911  
1 1 1 12  14  0  o 104.925 3.3315 106412.80  6742.16   0.0000     0.0000    106412.80  6742.16   ?       ?      104.925 3.3315 0.000000       3.331516  
1 1 1 12  14  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  14  2  o 21.373  3.5719 4530.40    1422.30   0.0000     0.0000    4530.40    1422.30   ?       ?      21.373  3.5719 0.000000       3.571859  
1 1 1 12  14  3  o 45.721  2.3760 20239.30   2090.68   0.0000     0.0000    20239.30   2090.68   ?       ?      45.721  2.3760 0.000000       2.375950  
1 1 1 12  14  4  o 28.173  2.2886 7714.89    1234.46   0.0000     0.0000    7714.89    1234.46   ?       ?      28.173  2.2886 0.000000       2.288559  
1 1 1 12  14  5  o 12.183  2.6061 1488.33    594.594   0.0000     0.0000    1488.33    594.594   ?       ?      12.183  2.6061 0.000000       2.606054  
1 1 1 12  14  6  o 32.242  2.2556 10087.10   1395.63   0.0000     0.0000    10087.10   1395.63   ?       ?      32.242  2.2556 0.000000       2.255620  
1 1 1 12  14  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  15  0  o 31.482  3.3575 9679.02    2009.83   0.0000     0.0000    9679.02    2009.83   ?       ?      31.482  3.3575 0.000000       3.357509  
1 1 1 12  15  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  15  2  o 25.708  2.4170 6438.22    1185.89   0.0000     0.0000    6438.22    1185.89   ?       ?      25.708  2.4170 0.000000       2.416954  
1 1 1 12  15  3  o 24.162  3.1904 5735.26    1452.35   0.0000     0.0000    5735.26    1452.35   ?       ?      24.162  3.1904 0.000000       3.190378  
1 1 1 12  15  4  f 39.946  2.3230 15460.32   1784.35   0.0000     0.0000    15460.32   1784.35   ?       ?      39.946  2.3230 0.000000       2.323010  
1 1 1 12  15  5  o 42.130  3.2772 17242.19   2645.38   0.0000     0.0000    17242.19   2645.38   ?       ?      42.130  3.2772 0.000000       3.277165  
1 1 1 12  16  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  16  1  o 51.050  3.5406 25285.94   3468.98   0.0000     0.0000    25285.94   3468.98   ?       ?      51.050  3.5406 0.000000       3.540571  
1 1 1 12  16  2  o 11.548  2.7957 1339.45    616.729   0.0000     0.0000    1339.45    616.729   ?       ?      11.548  2.7957 0.000000       2.795720  
1 1 1 12  16  3  o 23.356  2.2845 5317.94    1017.29   0.0000     0.0000    5317.94    1017.29   ?       ?      23.356  2.2845 0.000000       2.284520  
1 1 1 12  17  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 12  17  1  o 14.462  3.9679 2082.19    1141.45   0.0000     0.0000    2082.19    1141.45   ?       ?      14.462  3.9679 0.000000       3.967878  
1 1 1 12  17  2  o 29.739  3.1698 8636.75    1792.46   0.0000     0.0000    8636.75    1792.46   ?       ?      29.739  3.1698 0.000000       3.169831  
1 1 1 13  -28 1  o 34.842  2.4095 11777.99   1611.30   12719.55   2349.20   10941.51   2214.24   36.134  3.4067 33.482  3.4748 2.651787       4.866210  
1 1 1 13  -28 2  o 10.499  3.1831 1068.66    701.308   1804.00    1117.40   590.747    900.827   13.569  3.9956 9.4175  3.5823 4.151046       5.366384  
1 1 1 13  -28 3  o 84.834  2.9873 69578.26   4886.58   77814.03   6988.33   61698.73   6835.52   89.678  4.0455 79.811  4.4525 9.867226       6.015902  
1 1 1 13  -28 4  o 38.496  2.4851 14369.02   1837.61   16012.89   2727.34   13002.31   2486.82   40.571  3.5156 36.521  3.5715 4.049431       5.011518  
1 1 1 13  -28 5  o 16.966  3.8146 2890.38    1219.42   2890.38    1219.42   0.0000     0.0000    16.966  3.8146 ?       ?      0.000000       3.814636  
1 1 1 13  -28 6  o 34.749  2.4061 11715.45   1604.73   10324.88   2280.52   13079.30   2258.50   32.490  3.7005 36.662  3.2226 -4.172817      4.907032  
1 1 1 13  -28 7  o 19.490  2.8856 3747.63    1053.36   4087.65    1436.67   3352.34    1549.03   20.244  3.8147 18.269  4.4356 1.975008       5.850323  
1 1 1 13  -28 8  o 18.150  2.9817 3264.58    1008.86   4269.16    1374.18   2090.09    1485.86   20.734  3.5600 14.818  4.6582 5.916613       5.862810  
1 1 1 13  -28 9  o 33.314  2.5515 10779.36   1629.04   10382.71   2255.73   11211.73   2355.11   32.588  3.6468 33.878  3.6576 -1.290520      5.164946  
1 1 1 13  -28 10 o 55.257  2.3798 29538.12   2533.59   32731.78   4003.13   27403.98   3272.40   58.111  3.5845 53.177  3.2013 4.934559       4.805951  
1 1 1 13  -28 11 o 44.652  2.5723 19315.94   2208.73   17927.34   3135.82   20683.13   3111.56   42.918  3.8234 46.148  3.5179 -3.229492      5.195550  
1 1 1 13  -28 12 o 14.679  3.7088 2161.69    1051.60   1893.38    1482.97   2433.06    1491.43   14.298  4.6700 15.744  4.6107 -1.446228      6.562569  
1 1 1 13  -28 13 o 22.107  2.9298 4801.64    1220.04   3670.81    1658.55   6135.12    1801.03   19.115  4.5574 24.912  3.8690 -5.797234      5.978180  
1 1 1 13  -27 0  o 30.243  2.4345 8888.85    1409.86   9022.36    2024.76   8763.19    1964.30   30.364  3.5179 29.926  3.4627 0.4387856      4.936137  
1 1 1 13  -27 1  o 40.577  2.4459 15956.59   1907.79   16730.75   2746.38   15234.66   2652.12   41.481  3.4598 39.566  3.5072 1.915794       4.926532  
1 1 1 13  -27 2  o 30.401  2.4359 8981.87    1418.20   10220.12   2086.81   7919.14    1933.26   32.356  3.3899 28.410  3.6046 3.945883       4.948174  
1 1 1 13  -27 3  o 24.348  2.4489 5782.05    1135.84   5216.22    1611.00   6341.36    1601.70   22.943  3.7666 25.408  3.3455 -2.465147      5.037768  
1 1 1 13  -27 4  o 35.312  2.4027 12096.36   1628.80   10001.18   2321.47   14127.80   2285.88   31.953  3.8388 38.122  3.1325 -6.168716      4.954669  
1 1 1 13  -27 5  o 24.536  2.4736 5872.35    1156.13   4265.67    1634.88   7479.59    1635.16   20.640  4.2434 27.657  3.1156 -7.016733      5.264335  
1 1 1 13  -27 6  o 35.801  2.4000 12431.58   1649.73   11369.22   2342.00   13477.90   2324.25   34.123  3.6085 37.217  3.2669 -3.093990      4.867641  
1 1 1 13  -27 7  o 13.386  3.0043 1799.33    757.558   1910.98    1053.82   1679.94    1089.78   13.858  3.8166 13.149  3.9641 0.7096682      5.502739  
1 1 1 13  -27 8  o 52.587  2.5464 26765.17   2578.39   25561.37   3664.18   27945.89   3628.86   51.316  3.7227 53.682  3.5198 -2.365906      5.123214  
1 1 1 13  -27 9  o 15.842  3.2207 2511.94    951.768   2086.33    1365.94   2913.58    1326.91   14.666  4.4415 17.030  4.0868 -2.363709      6.035625  
1 1 1 13  -27 10 o 77.862  2.6289 58607.09   3947.42   64434.66   5628.83   52967.51   5537.29   81.610  3.5802 73.961  3.8904 7.648453       5.287037  
1 1 1 13  -27 11 o 19.322  3.1223 3697.21    1125.39   3473.14    1610.10   3911.24    1573.61   18.595  4.5267 19.747  4.2521 -1.151836      6.210593  
1 1 1 13  -27 12 o 25.010  2.8342 6117.52    1344.80   5979.25    1889.75   6259.38    1914.14   24.549  4.1326 25.138  4.0828 -0.5891724     5.809264  
1 1 1 13  -27 13 o 26.937  2.2189 7054.10    1144.08   5442.10    1354.18   11074.04   2138.46   23.544  3.0499 33.701  3.3291 -10.15736      4.514980  
1 1 1 13  -27 14 o 40.184  1.9279 15627.68   1491.77   12705.28   1944.31   19810.06   2325.98   36.165  2.8058 45.215  2.6757 -9.050087      3.877093  
1 1 1 13  -27 15 o 44.487  2.2124 19157.32   1894.76   15220.45   2323.66   26969.07   3273.19   39.584  3.0635 52.750  3.2285 -13.16608      4.450670  
1 1 1 13  -27 16 o 14.795  3.0788 2192.73    850.999   1830.75    1022.92   3006.42    1533.67   13.573  3.7688 17.330  4.5320 -3.756539      5.894245  
1 1 1 13  -26 0  o 11.210  3.0826 1250.70    688.037   1511.05    1036.90   1045.89    919.673   12.545  3.8833 10.843  3.6811 1.701719       5.350787  
1 1 1 13  -26 1  o 30.007  2.3611 8748.22    1357.23   8498.78    1915.22   8999.85    1923.63   29.469  3.4294 30.346  3.3374 -0.8779125     4.785232  
1 1 1 13  -26 2  o 16.133  2.6108 2577.68    785.663   3289.38    1120.29   1888.87    1102.12   18.174  3.3140 13.823  3.9384 4.351465       5.147165  
1 1 1 13  -26 3  o 14.117  2.7976 1992.49    735.743   1625.47    1058.90   2335.06    1023.03   12.939  3.9089 15.246  3.5423 -2.306693      5.275218  
1 1 1 13  -26 4  o 9.5834  2.9430 885.268    596.962   1227.70    858.403   564.552    830.740   11.333  3.5374 9.1019  3.4453 2.231077       4.937906  
1 1 1 13  -26 5  o 39.475  2.3936 15102.08   1816.18   12635.23   2600.64   17450.53   2537.46   35.973  3.8008 42.397  3.1210 -6.423206      4.918027  
1 1 1 13  -26 6  o 25.413  2.4230 6292.93    1174.81   6385.81    1670.35   6202.01    1652.65   25.480  3.4858 25.101  3.5046 0.3786564      4.943027  
1 1 1 13  -26 7  o 47.431  2.4590 21781.66   2244.71   20910.49   3190.28   22635.81   3158.96   46.397  3.5884 48.297  3.4087 -1.900173      4.949343  
1 1 1 13  -26 8  o 36.495  2.4025 12916.30   1683.85   11895.74   2389.70   13922.69   2373.05   34.914  3.5955 37.830  3.2806 -2.915409      4.867202  
1 1 1 13  -26 9  o 23.112  2.7630 5231.48    1208.82   5310.75    1765.07   5161.46    1658.92   23.107  4.1059 22.799  3.9083 0.3076992      5.668584  
1 1 1 13  -26 10 o 53.143  2.5749 27334.69   2634.82   25414.87   3782.39   29144.53   3672.44   51.158  3.8569 54.828  3.4864 -3.670029      5.199078  
1 1 1 13  -26 11 o 18.969  2.8901 3554.09    1025.33   4012.65    1603.84   3237.14    1333.40   20.004  4.2810 17.959  3.9519 2.044249       5.826181  
1 1 1 13  -26 12 o 24.230  2.6633 5737.50    1225.73   6129.21    1746.57   5357.33    1720.62   24.917  3.7453 23.228  3.9787 1.689352       5.464207  
1 1 1 13  -26 13 o 50.307  2.5426 24499.82   2462.21   19462.25   3458.09   29679.68   3506.59   44.712  4.0487 55.343  3.2958 -10.63084      5.220555  
1 1 1 13  -26 14 o 10.975  3.4603 1144.50    819.354   735.010    1010.59   1930.05    1399.72   10.169  3.8106 14.276  4.5255 -4.106631      5.916163  
1 1 1 13  -26 15 o 37.597  2.5067 13709.92   1809.68   10942.06   2479.84   16863.15   2646.86   33.434  3.9146 41.658  3.3174 -8.223377      5.131263  
1 1 1 13  -26 16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  -26 17 o 26.500  2.3888 6835.82    1209.41   0.0000     0.0000    6835.82    1209.41   ?       ?      26.500  2.3888 0.000000       2.388841  
1 1 1 13  -26 18 o 18.426  2.3116 3330.02    804.528   4065.39    1307.96   2882.47    1020.39   20.233  3.4723 16.997  3.2267 3.236897       4.740055  
1 1 1 13  -25 0  o 30.146  2.3152 8826.89    1337.52   8920.53    1915.85   8737.86    1868.14   30.211  3.3394 29.901  3.2894 0.3091888      4.687417  
1 1 1 13  -25 1  o 21.805  2.3791 4645.71    985.591   5028.80    1406.09   4275.69    1381.90   22.580  3.3239 20.748  3.5780 1.831829       4.883704  
1 1 1 13  -25 2  o 49.717  2.4607 23926.40   2355.29   23470.60   3382.49   24355.41   3281.56   49.171  3.5867 50.106  3.4116 -0.9353409     4.950071  
1 1 1 13  -25 3  o 64.185  2.6427 39847.05   3268.72   41535.52   4687.40   38248.73   4560.54   65.480  3.7221 62.824  3.7763 2.656147       5.302315  
1 1 1 13  -25 4  o 33.617  2.3609 10966.29   1522.98   10051.74   2190.42   11822.18   2118.99   32.063  3.5996 34.845  3.1840 -2.782429      4.805732  
1 1 1 13  -25 5  o 17.733  2.5971 3101.13    863.071   3310.63    1237.98   2903.02    1203.87   18.192  3.6507 17.006  3.7651 1.186445       5.244395  
1 1 1 13  -25 6  o 29.555  2.3657 8488.80    1339.02   8407.63    1917.64   8566.04    1870.55   29.305  3.4547 29.598  3.3302 -0.2927990     4.798501  
1 1 1 13  -25 7  o 79.244  2.7586 60710.30   4215.18   68189.14   6288.60   54608.83   5680.07   83.944  3.8897 75.100  3.9301 8.844849       5.529480  
1 1 1 13  -25 8  o 40.670  2.3995 16026.85   1876.24   14606.98   2687.42   17377.06   2620.66   38.723  3.6362 42.298  3.2327 -3.574932      4.865366  
1 1 1 13  -25 9  o 33.387  2.4635 10822.23   1577.19   9657.95    2330.64   11805.86   2142.22   31.381  3.9318 34.817  3.2225 -3.436632      5.083672  
1 1 1 13  -25 10 o 46.631  2.5220 21057.75   2262.69   22340.91   3259.12   19863.77   3143.84   47.970  3.5431 45.210  3.6313 2.759937       5.073411  
1 1 1 13  -25 11 o 43.823  2.5147 18604.71   2119.28   16910.76   3055.07   20175.98   2942.35   41.672  3.8393 45.587  3.3659 -3.914371      5.105828  
1 1 1 13  -25 12 o 37.801  2.0721 13839.07   1506.90   11707.07   1835.09   18252.86   2640.41   34.710  2.7603 43.362  3.1751 -8.651459      4.207227  
1 1 1 13  -25 13 o 27.655  1.8750 7418.94    995.449   6224.71    1307.54   9065.42    1535.29   25.243  2.7253 30.527  2.6298 -5.284161      3.787210  
1 1 1 13  -25 14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  -25 15 o 12.331  3.6552 1486.72    932.572   0.0000     0.0000    1486.72    932.572   ?       ?      12.331  3.6552 0.000000       3.655172  
1 1 1 13  -25 16 o 86.586  2.9072 72474.39   4854.42   66198.98   7060.57   78100.25   6685.17   82.680  4.4382 89.852  3.8616 -7.171463      5.882994  
1 1 1 13  -25 17 f 32.383  1.8747 10159.85   1167.38   8826.59    2051.63   10798.18   1419.59   30.018  3.6116 33.367  2.2155 -3.349512      4.236983  
1 1 1 13  -25 18 o 26.822  1.9090 6981.79    982.351   5679.07    1722.41   7609.85    1195.93   23.950  3.8548 27.984  2.2314 -4.034468      4.454028  
1 1 1 13  -25 19 o 29.701  1.9234 8553.57    1097.30   8872.14    1938.92   8403.47    1330.94   30.122  3.3920 29.406  2.3636 0.7159595      4.134290  
1 1 1 13  -24 0  o 62.027  2.6060 37215.50   3114.72   36382.29   4449.30   38016.24   4361.78   61.266  3.7788 62.641  3.6210 -1.375092      5.233673  
1 1 1 13  -24 1  o 39.312  2.3615 14976.87   1784.61   13397.33   2551.50   16489.67   2497.02   37.073  3.6094 41.203  3.1622 -4.129936      4.798681  
1 1 1 13  -24 2  o 15.239  2.6900 2309.27    762.752   3100.97    1101.48   1579.84    1057.27   17.628  3.3582 12.792  3.9144 4.835858       5.157518  
1 1 1 13  -24 3  o 54.935  2.5203 29202.35   2666.75   29776.03   3828.29   28661.59   3716.88   55.414  3.5967 54.365  3.5598 1.048912       5.060479  
1 1 1 13  -24 4  o 63.087  2.6271 38497.23   3193.69   36046.39   4571.99   40832.71   4463.09   60.974  3.9032 64.930  3.5730 -3.956577      5.291631  
1 1 1 13  -24 5  o 54.203  2.5081 28430.25   2618.31   26491.27   3744.88   30284.55   3662.20   52.245  3.7363 55.899  3.4086 -3.654205      5.057519  
1 1 1 13  -24 6  o 109.159 3.4117 115169.90  7183.41   120248.20  10214.37  110200.50  10104.27  111.492 4.7548 106.716 4.9160 4.775780       6.839262  
1 1 1 13  -24 7  o 75.121  2.4957 54550.88   3615.55   56134.46   5125.36   52982.29   5101.06   76.166  3.4938 73.987  3.5807 2.178177       5.002764  
1 1 1 13  -24 8  o 36.766  2.3774 13106.91   1678.99   11119.98   2412.14   14974.34   2338.48   33.726  3.7678 39.257  3.1099 -5.531296      4.885487  
1 1 1 13  -24 9  o 34.231  2.3853 11369.72   1566.98   10148.10   2262.67   12495.60   2172.19   32.206  3.7054 35.833  3.1717 -3.627003      4.877418  
1 1 1 13  -24 10 o 63.476  2.6559 38974.67   3248.54   46327.25   4687.58   32180.52   4506.04   69.176  3.5204 57.585  4.0783 11.59109       5.387522  
1 1 1 13  -24 11 o 33.738  2.4827 11050.35   1606.26   9694.16    2293.40   12356.15   2250.39   31.450  3.8566 35.618  3.3094 -4.168732      5.081909  
1 1 1 13  -24 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  -24 13 o 33.405  3.3252 10882.06   2116.75   0.0000     0.0000    10882.06   2116.75   ?       ?      33.405  3.3252 0.000000       3.325249  
1 1 1 13  -24 14 o 77.979  2.8461 58793.67   4278.81   57776.99   6075.41   59794.28   6027.19   77.245  4.0872 78.591  3.9841 -1.345940      5.707732  
1 1 1 13  -24 15 o 9.7318  2.9665 916.006    607.987   1390.30    870.688   464.668    849.356   11.923  3.5312 8.8819  3.4524 3.040911       4.938467  
1 1 1 13  -24 16 o 19.524  2.5505 3743.27    938.661   2826.36    1344.41   4615.38    1311.15   16.779  4.1677 21.624  3.2393 -4.844845      5.278519  
1 1 1 13  -24 17 o 42.114  2.3875 17181.02   1933.86   16283.07   2744.03   18067.10   2725.84   40.915  3.5066 43.130  3.2976 -2.215252      4.813552  
1 1 1 13  -24 18 f 39.833  2.3801 15375.69   1822.53   14621.52   2592.38   16112.73   2562.77   38.755  3.5014 40.717  3.2871 -1.961536      4.802579  
1 1 1 13  -24 19 o 19.718  2.0178 3793.68    757.545   4716.90    1119.87   3014.82    1028.60   21.936  2.7004 17.398  3.1784 4.538181       4.170667  
1 1 1 13  -24 20 o 12.921  2.8895 1676.38    702.947   1852.74    1068.39   1541.75    933.451   13.679  3.8710 12.521  3.6423 1.158649       5.315143  
1 1 1 13  -23 0  o 34.928  2.3277 11832.66   1561.20   11469.07   2231.29   12181.38   2185.19   34.294  3.4143 35.370  3.2348 -1.076042      4.703364  
1 1 1 13  -23 1  o 44.367  2.3993 19062.64   2048.14   18814.84   2931.68   19298.89   2862.58   44.005  3.4780 44.580  3.3494 -0.5758018     4.828596  
1 1 1 13  -23 2  o 89.096  3.0433 76739.59   5228.61   79624.13   7456.53   73949.24   7333.75   90.707  4.2686 87.403  4.3585 3.304008       6.100637  
1 1 1 13  -23 3  o 42.509  2.3963 17504.05   1959.21   17065.25   2812.37   17917.81   2730.92   41.893  3.5084 42.949  3.3182 -1.055977      4.829023  
1 1 1 13  -23 4  o 46.110  2.4260 20586.67   2152.69   17397.15   3083.12   23620.67   3007.02   42.274  3.8176 49.357  3.1715 -7.083096      4.963057  
1 1 1 13  -23 5  o 85.125  2.9661 70055.62   4868.74   69962.37   6935.31   70146.25   6836.62   85.015  4.2375 85.130  4.1711 -0.1152039     5.946019  
1 1 1 13  -23 6  o 63.729  2.4074 39272.85   2957.59   45210.85   4657.53   35260.43   3828.59   68.334  3.5414 60.339  3.2981 7.995621       4.839314  
1 1 1 13  -23 7  o 51.546  2.1166 25698.86   2102.50   26312.81   3519.41   25358.15   2621.75   52.083  3.5197 51.177  2.6619 0.9061012      4.412902  
1 1 1 13  -23 8  o 69.954  2.5298 47314.63   3412.09   48482.78   5257.03   46464.29   4485.21   70.753  3.8620 69.287  3.3620 1.466911       5.120387  
1 1 1 13  -23 9  o 156.361 4.5462 236277.00  13713.29  271690.09  18430.90  192361.00  20524.66  167.643 5.7012 140.940 7.5685 26.70355       9.475501  
1 1 1 13  -23 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  -23 11 o 18.022  2.6759 3204.54    903.078   0.0000     0.0000    3204.54    903.078   ?       ?      18.022  2.6759 0.000000       2.675917  
1 1 1 13  -23 12 o 11.135  2.9532 1239.59    645.364   1072.36    934.592   1392.01    892.244   10.961  3.7110 11.955  3.5829 -0.9940004     5.158353  
1 1 1 13  -23 13 o 45.951  2.4163 20445.42   2136.70   18224.26   3045.15   22599.58   2998.87   43.288  3.6774 48.270  3.2357 -4.982334      4.898263  
1 1 1 13  -23 14 o 19.614  2.5209 3776.10    932.855   2964.40    1330.59   4560.71    1308.21   17.177  4.0732 21.491  3.2538 -4.313332      5.213263  
1 1 1 13  -23 15 o 51.643  2.4658 25811.63   2452.10   26327.51   3480.84   25303.41   3454.90   52.100  3.4795 51.069  3.5247 1.031067       4.952784  
1 1 1 13  -23 16 f 19.995  2.5117 3921.39    948.546   2675.43    1361.92   5095.12    1321.87   16.347  4.2686 22.763  3.0864 -6.416103      5.267479  
1 1 1 13  -23 17 f 30.831  1.9426 9214.91    1150.79   9455.12    1428.56   8770.92    1942.20   31.201  2.3890 29.944  3.4198 1.256710       4.171645  
1 1 1 13  -23 18 o 43.129  2.3953 18016.61   1987.22   17369.04   2823.11   18652.62   2797.77   42.268  3.4895 43.825  3.3306 -1.556622      4.823902  
1 1 1 13  -23 19 f 11.417  3.0348 1302.88    680.541   1423.02    1009.21   1202.69    921.602   12.223  3.8385 11.357  3.6794 0.8654108      5.317205  
1 1 1 13  -23 20 o 7.3715  2.8998 292.600    605.192   319.710    823.316   260.734    892.620   8.3846  3.3551 8.5138  3.4624 -0.1292019     4.821314  
1 1 1 13  -23 21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  -22 0  o 45.602  2.4039 20136.27   2109.58   21481.95   3011.17   18839.12   2956.39   47.049  3.3357 44.031  3.5057 3.017788       4.839051  
1 1 1 13  -22 1  o 115.615 3.5492 129192.00  7915.18   131866.50  11247.05  126567.60  11141.22  116.753 4.9997 114.377 5.0564 2.376747       7.110859  
1 1 1 13  -22 2  o 68.989  2.7096 46029.34   3603.11   48706.29   5146.15   43455.09   5046.46   70.922  3.7708 66.970  3.9191 3.952133       5.438576  
1 1 1 13  -22 3  f 22.352  2.4118 4880.36    1024.62   4553.63    1480.95   5180.36    1419.09   21.408  3.7168 22.928  3.2999 -1.519396      4.970297  
1 1 1 13  -22 4  f 52.453  2.4802 26626.02   2505.25   28221.70   3583.34   25100.29   3503.92   53.951  3.4574 50.858  3.5906 3.093216       4.984562  
1 1 1 13  -22 5  f 98.947  3.2123 94636.48   6130.12   100268.80  8715.65   89122.38   8623.68   101.805 4.4437 95.958  4.6675 5.847328       6.444579  
1 1 1 13  -22 6  f 114.947 3.5854 127708.30  7949.42   138439.20  11050.36  116198.60  11444.33  119.641 4.7923 109.564 5.4256 10.07722       7.238989  
1 1 1 13  -22 7  o 69.837  2.3450 47147.99   3158.20   47388.45   4480.32   46910.52   4452.55   69.976  3.3249 69.621  3.3212 0.3543777      4.699474  
1 1 1 13  -22 8  o 44.122  3.4925 18915.34   2951.62   18915.34   2951.62   0.0000     0.0000    44.122  3.4925 ?       ?      0.000000       3.492487  
1 1 1 13  -22 9  o 86.652  4.2047 72673.27   7015.26   0.0000     0.0000    72673.27   7015.26   ?       ?      86.652  4.2047 0.000000       4.204703  
1 1 1 13  -22 10 o 52.131  2.4593 26300.29   2468.91   22330.45   3534.84   30081.46   3449.83   47.935  3.8508 55.722  3.2195 -7.786987      5.019405  
1 1 1 13  -22 11 o 12.010  2.3494 1441.26    525.404   1164.88    670.768   1880.05    845.165   10.846  3.0665 13.680  3.2479 -2.833815      4.466845  
1 1 1 13  -22 12 o 26.061  1.9235 6593.84    961.235   6236.66    1180.36   7297.08    1656.25   25.296  2.4467 27.303  3.2019 -2.006824      4.029708  
1 1 1 13  -22 13 o 58.582  2.2722 33188.32   2565.79   35676.06   4125.74   31619.36   3276.46   60.681  3.5359 57.146  2.9791 3.534775       4.623650  
1 1 1 13  -22 14 o 95.135  3.0850 87485.11   5660.51   83795.34   8010.37   91165.34   7999.98   93.048  4.4708 97.072  4.2779 -4.023445      6.187795  
1 1 1 13  -22 15 o 125.978 3.8708 153390.50  9406.10   151965.20  13799.03  154627.59  12855.50  125.320 5.7167 126.435 5.2765 -1.114403      7.779603  
1 1 1 13  -22 16 o 14.771  2.7960 2176.69    768.368   1510.22    1110.07   2789.72    1064.63   12.651  4.0325 16.693  3.4176 -4.041992      5.285895  
1 1 1 13  -22 17 o 51.513  2.4643 25681.69   2444.46   24526.27   3471.94   26817.42   3442.23   50.270  3.6002 52.589  3.4077 -2.319923      4.957147  
1 1 1 13  -22 18 o 41.874  2.3822 16986.18   1918.46   18007.61   2729.03   15988.23   2697.48   43.058  3.3072 40.542  3.4789 2.515503       4.800027  
1 1 1 13  -22 19 o 47.520  2.0703 21846.60   1895.37   23431.87   3181.27   20974.21   2359.95   49.145  3.3723 46.531  2.6370 2.614006       4.280909  
1 1 1 13  -22 20 o 29.205  2.3704 8290.18    1325.45   8232.79    1890.43   8345.68    1858.91   28.996  3.4431 29.207  3.3566 -0.2109241     4.808533  
1 1 1 13  -22 21 o 57.847  2.2308 32359.95   2487.44   34944.80   3207.53   28460.00   3939.89   60.094  2.7713 54.157  3.7910 5.936665       4.695900  
1 1 1 13  -22 22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  -21 0  o 70.629  2.7330 48240.60   3720.71   47694.21   5291.09   48775.10   5233.14   70.171  3.9200 70.969  3.8325 -0.7979202     5.482200  
1 1 1 13  -21 1  o 44.945  2.4075 19561.74   2082.04   19397.78   2980.62   19717.99   2909.56   44.685  3.4814 45.063  3.3677 -0.3781776     4.843677  
1 1 1 13  -21 2  o 68.558  2.7053 45456.52   3574.79   44163.23   5101.84   46703.89   5010.43   67.514  3.9299 69.446  3.7499 -1.931213      5.431908  
1 1 1 13  -21 3  o 76.495  2.8193 56578.43   4157.73   58930.75   5916.82   54283.88   5843.70   78.022  3.9396 74.868  4.0568 3.153740       5.654898  
1 1 1 13  -21 4  o 97.822  3.1962 92497.98   6030.03   94294.99   8569.55   90735.62   8486.57   98.717  4.5070 96.830  4.5510 1.887093       6.405035  
1 1 1 13  -21 5  o 54.976  2.5059 29244.68   2653.47   31537.82   3786.69   27032.36   3719.37   57.046  3.4534 52.783  3.6716 4.262550       5.040537  
1 1 1 13  -21 6  o 116.185 5.0502 130592.40  11304.39  130592.40  11304.39  0.0000     0.0000    116.185 5.0502 ?       ?      0.000000       5.050177  
1 1 1 13  -21 7  o 114.007 4.9469 125742.30  10865.72  0.0000     0.0000    125742.30  10865.72  ?       ?      114.007 4.9469 0.000000       4.946880  
1 1 1 13  -21 8  o 41.460  1.9519 16634.60   1558.43   17064.59   1955.31   15885.75   2580.38   41.969  2.4228 40.423  3.3350 1.545490       4.122164  
1 1 1 13  -21 9  o 79.239  2.8533 60706.74   4359.23   59427.45   6222.90   61939.41   6108.46   78.341  4.1277 79.993  3.9665 -1.651245      5.724589  
1 1 1 13  -21 10 f 92.170  3.0143 82119.66   5358.32   84072.29   7490.70   80073.48   7668.03   93.216  4.1716 90.958  4.3781 2.258125       6.047336  
1 1 1 13  -21 11 o 56.304  2.1754 30657.00   2360.97   30709.97   3873.65   30625.70   2978.06   56.281  3.5825 56.250  2.7498 0.3070068E-01  4.516160  
1 1 1 13  -21 12 o 32.385  2.2726 10176.79   1412.29   9092.39    2018.44   11216.87   1976.76   30.487  3.4912 33.946  3.0477 -3.459595      4.634306  
1 1 1 13  -21 13 o 114.538 3.5112 126795.60  7757.49   124717.30  11008.69  128845.40  10933.20  113.537 5.0333 115.409 4.9167 -1.872421      7.036163  
1 1 1 13  -21 14 o 56.650  2.5159 31050.01   2745.59   30351.20   3903.35   31734.34   3862.68   55.947  3.6323 57.220  3.5124 -1.273315      5.052837  
1 1 1 13  -21 15 o 22.786  1.7147 5042.02    749.039   4994.34    1070.87   5087.71    1048.10   22.605  2.4944 22.827  2.4141 -0.2215042     3.471292  
1 1 1 13  -21 16 o 37.956  2.3471 13964.37   1712.01   12910.50   2433.75   14996.68   2408.74   36.397  3.5057 39.279  3.2032 -2.881741      4.748768  
1 1 1 13  -21 17 o 56.746  2.5207 31155.36   2755.57   29643.94   3908.77   32648.66   3885.28   55.285  3.6820 58.043  3.4821 -2.758423      5.067768  
1 1 1 13  -21 18 o 37.727  1.9862 13781.86   1442.06   18500.65   2548.24   11558.72   1749.07   43.666  3.0408 34.497  2.6456 9.168945       4.030594  
1 1 1 13  -21 19 o 37.973  2.0027 13962.47   1463.51   18729.57   2561.73   11652.72   1783.15   43.937  3.0378 34.635  2.6869 9.302155       4.055581  
1 1 1 13  -21 20 o 17.191  2.7111 2923.31    870.271   3536.62    1251.61   2349.26    1210.89   18.827  3.5731 15.324  4.0364 3.502843       5.390658  
1 1 1 13  -21 21 o 28.688  1.9591 7984.03    1078.87   7869.26    1335.42   8199.70    1830.63   28.442  2.4553 28.949  3.3353 -0.5075550     4.141596  
1 1 1 13  -21 22 o 8.4061  3.4382 227.478    886.290   0.0000     0.0000    227.478    886.290   ?       ?      8.4061  3.4382 0.000000       3.438218  
1 1 1 13  -20 0  o 40.797  2.3681 16125.70   1857.78   16228.22   2642.97   16025.58   2611.90   40.856  3.3799 40.600  3.3613 0.2560997      4.766803  
1 1 1 13  -20 1  o 86.927  3.0070 73051.52   5040.45   75401.29   7163.25   70747.09   7093.80   88.266  4.2145 85.488  4.3107 2.778755       6.028594  
1 1 1 13  -20 2  o 84.875  2.8815 69640.63   4716.32   77743.62   6945.38   62706.87   6424.76   89.639  4.0223 80.479  4.1478 9.159889       5.777807  
1 1 1 13  -20 3  o 52.581  2.4868 26755.99   2518.08   26220.37   3597.97   27270.21   3525.35   51.985  3.6062 53.030  3.4612 -1.045082      4.998493  
1 1 1 13  -20 4  o 130.519 5.4684 164782.30  13753.00  164782.30  13753.00  0.0000     0.0000    130.519 5.4684 ?       ?      0.000000       5.468351  
1 1 1 13  -20 5  o 123.496 5.2274 147530.50  12439.04  0.0000     0.0000    147530.50  12439.04  ?       ?      123.496 5.2274 0.000000       5.227431  
1 1 1 13  -20 6  o 69.038  2.6831 46092.90   3570.44   59394.48   5104.91   33354.88   4995.60   78.355  3.3815 58.605  4.4471 19.75066       5.586734  
1 1 1 13  -20 7  o 107.391 3.3645 111470.70  6969.28   119032.00  9901.82   104047.60  9810.90   110.931 4.6322 103.688 4.9135 7.243057       6.752738  
1 1 1 13  -20 8  o 89.546  3.0358 77515.41   5242.23   73311.45   7463.47   81608.93   7364.79   87.020  4.4560 91.838  4.1633 -4.818489      6.098259  
1 1 1 13  -20 9  o 62.361  2.3378 37604.04   2810.46   41072.13   4474.58   35344.45   3611.78   65.121  3.5716 60.421  3.1057 4.700089       4.733088  
1 1 1 13  -20 10 o 61.047  2.2674 36034.67   2668.45   36246.08   3449.75   35719.73   4210.41   61.198  2.9274 60.714  3.6072 0.4835548      4.645595  
1 1 1 13  -20 11 o 40.285  2.3139 15722.37   1792.60   16762.10   2568.71   14735.30   2502.82   41.539  3.2274 38.919  3.3629 2.619892       4.660995  
1 1 1 13  -20 12 o 65.203  2.3701 41106.77   2979.44   39471.23   4669.04   42230.26   3869.74   63.822  3.8054 66.062  3.0414 -2.240162      4.871468  
1 1 1 13  -20 13 o 35.753  2.3070 12394.58   1584.40   14243.89   2288.08   10690.96   2196.10   38.280  3.1221 33.091  3.4889 5.189392       4.681918  
1 1 1 13  -20 14 o 83.660  2.9228 67664.91   4714.96   63623.88   6692.41   71647.43   6643.79   81.059  4.2904 86.046  4.0091 -4.986496      5.872049  
1 1 1 13  -20 15 o 32.993  1.5602 10534.53   991.267   10360.64   1417.01   10701.18   1387.19   32.678  2.2593 33.219  2.1743 -0.5409012     3.135556  
1 1 1 13  -20 16 o 36.152  2.3379 12672.93   1623.49   14359.80   2310.98   11029.20   2281.24   38.435  3.1408 33.608  3.5694 4.827682       4.754456  
1 1 1 13  -20 17 o 40.155  2.3634 15623.42   1824.63   16628.05   2598.60   14646.40   2562.61   41.368  3.2796 38.793  3.4568 2.575062       4.764970  
1 1 1 13  -20 18 o 95.057  3.1090 87343.56   5699.66   95799.27   8131.55   79176.91   7991.35   99.515  4.2409 90.436  4.5906 9.078865       6.249699  
1 1 1 13  -20 19 o 41.991  2.3763 17080.35   1919.13   17057.22   2724.50   17103.13   2703.73   41.892  3.3968 41.951  3.3655 -0.5923462E-01 4.781661  
1 1 1 13  -20 20 o 42.566  2.3808 17550.40   1949.33   15519.49   2763.30   19562.23   2750.28   39.926  3.6232 44.897  3.1928 -4.970448      4.829256  
1 1 1 13  -20 21 o 26.101  1.7023 6606.21    853.386   6482.58    1239.78   6717.53    1176.45   25.787  2.5217 26.271  2.3433 -0.4840527     3.442396  
1 1 1 13  -20 22 o 12.452  2.9462 1557.88    697.370   1669.37    980.980   1443.98    991.565   13.001  3.7193 12.265  3.7976 0.7361679      5.315608  
1 1 1 13  -20 23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  -19 0  o 94.571  3.1441 86456.10   5734.31   92858.49   8125.64   80104.22   8093.52   97.970  4.3052 90.964  4.6224 7.006119       6.316770  
1 1 1 13  -19 1  o 30.839  2.3488 9236.59    1388.36   10714.64   1997.07   7854.07    1931.45   33.161  3.1564 28.290  3.6180 4.871408       4.801336  
1 1 1 13  -19 2  o 130.208 5.4713 163998.30  13727.41  163998.30  13727.41  0.0000     0.0000    130.208 5.4713 ?       ?      0.000000       5.471304  
1 1 1 13  -19 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  -19 4  o 106.666 3.3570 109972.60  6906.56   124578.60  9804.11   95583.45   9731.01   113.497 4.4818 99.363  5.0881 14.13422       6.780471  
1 1 1 13  -19 5  o 101.211 3.2422 99013.88   6329.05   105277.30  8965.97   92793.11   8935.35   104.321 4.4607 97.915  4.7394 6.405670       6.508422  
1 1 1 13  -19 6  o 95.747  3.1145 88615.98   5751.27   83536.14   8072.90   93851.32   8195.53   92.902  4.5131 98.492  4.3192 -5.590401      6.246873  
1 1 1 13  -19 7  o 106.463 3.3530 109553.10  6885.30   105003.70  9775.38   114032.30  9699.63   104.166 4.8728 108.572 4.6367 -4.405708      6.726322  
1 1 1 13  -19 8  o 108.220 4.8217 113311.50  10051.74  113311.50  10051.74  0.0000     0.0000    108.220 4.8217 ?       ?      0.000000       4.821661  
1 1 1 13  -19 9  o 59.116  2.5381 33806.72   2890.88   31882.32   4129.95   35655.44   4047.93   57.339  3.7502 60.667  3.4695 -3.328465      5.108955  
1 1 1 13  -19 10 o 46.673  1.9365 21070.32   1741.68   20092.54   3037.33   21549.34   2125.92   45.483  3.4845 47.183  2.3404 -1.700012      4.197488  
1 1 1 13  -19 11 o 67.170  2.6453 43633.31   3424.74   44108.20   4885.85   43174.61   4801.85   67.482  3.7640 66.763  3.7392 0.7188339      5.305625  
1 1 1 13  -19 12 o 19.327  2.3168 3658.48    847.507   3656.58    1213.96   3660.29    1183.72   19.174  3.4030 19.196  3.3127 -0.2249718E-01 4.749165  
1 1 1 13  -19 13 o 38.378  1.7714 14252.22   1309.31   13582.91   2389.41   14539.43   1565.21   37.356  3.3475 38.747  2.0996 -1.390965      3.951475  
1 1 1 13  -19 14 o 51.429  2.4406 25597.67   2417.14   25375.07   3440.40   25814.65   3396.73   51.143  3.5045 51.591  3.4287 -0.4482422     4.902782  
1 1 1 13  -19 15 o 94.533  3.0599 86380.98   5578.79   86097.87   7894.09   86663.45   7885.13   94.327  4.3451 94.638  4.3258 -0.3108597     6.131286  
1 1 1 13  -19 16 o 29.231  2.3353 8303.55    1307.36   9476.22    1867.39   7176.22    1830.94   31.169  3.1453 27.024  3.5976 4.145025       4.778684  
1 1 1 13  -19 17 o 63.906  2.6091 39501.10   3213.30   40358.84   4554.67   38651.14   4533.99   64.546  3.6690 63.157  3.7340 1.388638       5.234898  
1 1 1 13  -19 18 o 28.061  2.3550 7656.73    1264.46   6288.80    1807.59   8967.53    1769.44   25.235  3.8292 30.320  3.0639 -5.085318      4.904091  
1 1 1 13  -19 19 o 70.722  2.7104 48367.34   3695.01   44228.82   5227.91   52498.33   5223.17   67.559  4.0252 73.643  3.6843 -6.083733      5.456781  
1 1 1 13  -19 20 o 76.249  2.6631 56207.59   3915.43   58098.13   5835.12   54659.20   5280.78   77.469  3.9129 75.148  3.6496 2.320518       5.350769  
1 1 1 13  -19 21 o 44.178  2.3903 18900.45   2031.72   20195.05   2878.66   17615.47   2867.94   45.614  3.2900 42.566  3.5202 3.047340       4.818289  
1 1 1 13  -19 22 o 57.948  2.2348 32472.53   2496.30   34070.39   3212.85   30038.54   3965.33   59.334  2.8119 55.651  3.7107 3.682297       4.655782  
1 1 1 13  -19 23 o 10.210  3.6622 844.108    917.484   0.0000     0.0000    844.108    917.484   ?       ?      10.210  3.6622 0.000000       3.662187  
1 1 1 13  -18 0  o 63.454  2.6260 38946.00   3211.04   40696.06   4556.68   37219.68   4525.68   64.817  3.6551 61.969  3.7999 2.848125       5.272473  
1 1 1 13  -18 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  -18 2  o 96.051  4.4762 89278.23   8280.34   0.0000     0.0000    89278.23   8280.34   ?       ?      96.051  4.4762 0.000000       4.476231  
1 1 1 13  -18 3  o 153.734 4.3490 228395.09  12898.91  227550.80  18263.60  229235.50  18220.10  153.387 6.1782 153.956 6.1404 -0.5691681     8.710580  
1 1 1 13  -18 4  o 74.741  2.6233 54006.73   3780.54   49887.53   5054.10   59239.29   5696.32   71.785  3.6578 78.235  3.7814 -6.449615      5.261018  
1 1 1 13  -18 5  o 27.387  2.2304 7290.75    1169.48   6306.31    1675.75   8225.45    1632.88   25.313  3.5234 29.037  2.9529 -3.723791      4.597168  
1 1 1 13  -18 6  o 62.922  2.2734 38280.12   2758.00   41371.84   3567.27   33685.90   4348.52   65.395  2.8313 58.939  3.8413 6.456062       4.772026  
1 1 1 13  -18 7  o 100.634 4.6033 97994.27   8922.70   97994.27   8922.70   0.0000     0.0000    100.634 4.6033 ?       ?      0.000000       4.603327  
1 1 1 13  -18 8  o 148.104 4.2186 211974.59  12053.83  207927.80  17094.08  215976.80  16999.69  146.618 6.0501 149.439 5.9020 -2.821533      8.452083  
1 1 1 13  -18 9  o 111.836 4.9199 121005.40  10599.89  121005.40  10599.89  0.0000     0.0000    111.836 4.9199 ?       ?      0.000000       4.919862  
1 1 1 13  -18 10 o 109.918 3.4174 116776.50  7245.50   112936.50  10296.61  120542.90  10197.49  108.034 4.9483 111.630 4.7410 -3.595230      6.852978  
1 1 1 13  -18 11 o 40.608  1.8325 15955.02   1433.35   16311.28   2590.53   15797.83   1720.75   40.967  3.3023 40.387  2.2147 0.5798531      3.976148  
1 1 1 13  -18 12 f 25.211  2.2536 6186.25    1085.64   6193.00    1552.06   6179.79    1519.12   25.112  3.2785 25.094  3.2079 0.1825905E-01  4.586877  
1 1 1 13  -18 13 o 52.044  2.0665 26195.67   2072.90   26337.35   3464.01   26116.63   2587.28   52.111  3.4617 51.942  2.5874 0.1688385      4.321801  
1 1 1 13  -18 14 o 86.512  2.9587 72353.58   4935.92   69674.73   7005.20   74994.91   6955.96   84.837  4.2896 88.033  4.1028 -3.196266      5.935801  
1 1 1 13  -18 15 o 49.758  1.8194 23938.57   1745.40   24026.59   2480.29   23852.22   2456.62   49.815  2.5870 49.634  2.5716 0.1807747      3.647752  
1 1 1 13  -18 16 o 50.741  2.4345 24917.89   2378.67   25364.05   3378.10   24479.12   3349.97   51.136  3.4407 50.230  3.4748 0.9064331      4.890103  
1 1 1 13  -18 17 f 63.867  2.1852 39433.67   2691.29   37081.67   3820.32   41750.88   3791.96   61.887  3.2074 65.687  2.9971 -3.800598      4.389775  
1 1 1 13  -18 18 o 25.253  2.3821 6212.38    1147.96   5992.96    1647.24   6419.57    1600.70   24.659  3.5622 25.570  3.3198 -0.9114113     4.869336  
1 1 1 13  -18 19 o 97.329  3.1477 91566.55   5908.65   88018.45   8361.16   95106.08   8351.04   95.366  4.5530 99.148  4.3722 -3.781860      6.312370  
1 1 1 13  -18 20 f 66.285  2.6448 42493.01   3378.75   45670.79   4778.35   39315.44   4778.20   68.678  3.6154 63.689  3.9035 4.988670       5.320628  
1 1 1 13  -18 21 o 14.737  2.8475 2168.75    781.062   1971.79    1120.68   2354.79    1089.17   14.100  3.9558 15.311  3.7205 -1.211570      5.430476  
1 1 1 13  -18 22 o 50.008  2.4412 24205.28   2350.45   25489.48   3325.05   22922.63   3323.04   51.267  3.3772 48.592  3.5659 2.675140       4.911337  
1 1 1 13  -18 23 o 38.800  2.3567 14590.33   1757.54   13932.47   2487.38   15246.25   2483.70   37.829  3.4425 39.600  3.2770 -1.771545      4.752781  
1 1 1 13  -17 0  o 86.847  4.2410 73003.33   7091.44   0.0000     0.0000    73003.33   7091.44   ?       ?      86.847  4.2410 0.000000       4.240972  
1 1 1 13  -17 1  o 39.788  2.3619 15340.19   1806.68   16892.93   2605.25   13901.68   2507.59   41.699  3.2610 37.784  3.4755 3.915611       4.765845  
1 1 1 13  -17 2  o 133.623 3.9192 172558.30  10102.61  168022.00  14308.55  177067.70  14266.06  131.791 5.6349 135.305 5.4709 -3.514114      7.853783  
1 1 1 13  -17 3  o 114.495 3.5202 126700.90  7774.31   123635.90  11007.11  129752.00  10981.99  113.042 5.0548 115.815 4.9213 -2.773483      7.054784  
1 1 1 13  -17 4  o 242.524 6.9001 568409.62  32284.61  559168.88  50278.45  574892.62  42113.61  240.397 10.858 243.838 8.9584 -3.440521      14.07647  
1 1 1 13  -17 5  o 11.621  2.0494 1342.79    443.144   1657.98    639.121   1050.97    614.977   12.866  2.6601 10.312  2.9431 2.553910       3.967109  
1 1 1 13  -17 6  o 105.572 3.3545 107730.10  6830.49   114734.80  9744.24   100963.20  9577.46   108.906 4.6437 102.138 4.8695 6.768066       6.728737  
1 1 1 13  -17 7  o 74.085  2.7603 53071.19   3942.30   50617.86   5600.15   55481.37   5550.68   72.290  4.0273 75.705  3.8088 -3.414886      5.543096  
1 1 1 13  -17 8  o 102.993 4.6685 102636.60  9261.54   102636.60  9261.54   0.0000     0.0000    102.993 4.6685 ?       ?      0.000000       4.668515  
1 1 1 13  -17 9  o 93.052  3.0924 83701.06   5549.47   81945.38   7890.59   85419.45   7806.36   92.014  4.4537 93.955  4.3138 -1.941223      6.200306  
1 1 1 13  -17 10 o 29.113  1.6973 8212.07    950.120   8050.64    1127.88   8606.59    1763.20   28.802  2.0409 29.691  3.1216 -0.8889217     3.729602  
1 1 1 13  -17 11 o 38.734  2.2964 14538.41   1710.13   15333.35   2445.47   13777.60   2392.39   39.719  3.2156 37.627  3.3266 2.092457       4.626665  
1 1 1 13  -17 12 o 71.869  2.7137 49946.76   3759.74   47725.76   5349.82   52114.21   5284.92   70.192  3.9627 73.369  3.7422 -3.177582      5.450448  
1 1 1 13  -17 13 o 136.726 4.1324 180675.59  10898.94  183745.41  14777.70  177014.30  16138.96  137.834 5.5631 135.254 6.1951 2.579865       8.326325  
1 1 1 13  -17 14 o 120.710 3.7135 140830.20  8646.42   130011.10  12625.59  150385.91  11865.53  115.897 5.6580 124.699 4.9369 -8.801842      7.509048  
1 1 1 13  -17 15 o 17.644  1.8980 3040.98    636.602   3137.40    1207.97   3003.90    749.063   17.700  3.6551 17.491  2.2711 0.2084026      4.303195  
1 1 1 13  -17 16 o 65.525  2.6201 41525.20   3308.93   42938.02   4694.55   40130.32   4664.66   66.583  3.6650 64.357  3.7697 2.226585       5.257651  
1 1 1 13  -17 17 o 71.919  2.7196 50016.38   3770.55   50158.49   5337.72   49874.84   5327.01   71.970  3.8545 71.765  3.8578 0.2045593      5.453381  
1 1 1 13  -17 18 o 55.315  2.4914 29604.96   2654.64   28803.07   3760.61   30401.44   3747.89   54.498  3.5932 56.003  3.4826 -1.505089      5.003946  
1 1 1 13  -17 19 o 45.932  2.3988 20427.82   2120.47   23201.80   3006.51   17682.13   2991.14   48.914  3.2003 42.635  3.6684 6.279087       4.868196  
1 1 1 13  -17 20 o 70.396  2.5252 47913.25   3427.45   47373.86   4560.68   48613.21   5195.38   69.962  3.3856 70.852  3.8110 -0.8897400     5.097616  
1 1 1 13  -17 21 o 125.352 3.8675 151871.50  9351.37   157944.20  13711.38  146590.30  12786.67  127.773 5.5700 123.094 5.3920 4.679260       7.752305  
1 1 1 13  -17 22 o 22.588  2.4479 4984.43    1050.76   5642.32    1494.80   4341.82    1477.36   23.945  3.3219 20.880  3.8038 3.064165       5.050122  
1 1 1 13  -17 23 o 61.475  2.5804 36555.64   3056.62   39168.85   4318.45   33932.10   4326.99   63.592  3.5302 59.157  3.8077 4.434769       5.192402  
1 1 1 13  -16 0  o 40.913  1.7960 16194.33   1415.56   16201.99   1692.88   16176.53   2581.04   40.906  2.1505 40.797  3.3042 0.1093063      3.942414  
1 1 1 13  -16 1  o 161.494 4.5195 252029.80  14081.54  253302.41  19939.05  250763.59  19889.66  161.838 6.3922 161.023 6.4088 0.8150330      9.051669  
1 1 1 13  -16 2  o 61.219  2.3074 36239.63   2723.11   39650.87   4357.11   34053.15   3488.31   63.983  3.5400 59.307  3.0560 4.676140       4.676591  
1 1 1 13  -16 3  o 97.959  3.1931 92757.16   6032.52   95549.92   8543.57   89980.42   8519.03   99.375  4.4632 96.424  4.5880 2.951584       6.400750  
1 1 1 13  -16 4  o 74.633  2.5743 53848.87   3704.76   57614.19   4940.52   49011.48   5599.86   77.173  3.3228 71.126  4.0941 6.046120       5.272772  
1 1 1 13  -16 5  o 215.891 6.2326 450434.59  25958.51  464419.91  40155.77  440394.59  34023.42  219.102 9.5128 213.400 8.2713 5.701782       12.60588  
1 1 1 13  -16 6  o 199.434 7.6070 384616.09  29244.45  384616.09  29244.45  0.0000     0.0000    199.434 7.6070 ?       ?      0.000000       7.606985  
1 1 1 13  -16 7  o 36.330  2.2883 12795.58   1597.34   10891.70   2272.53   14654.73   2245.67   33.394  3.5796 38.840  3.0175 -5.446362      4.681784  
1 1 1 13  -16 8  o 107.992 3.4100 112724.20  7102.85   109518.40  10182.29  115762.70  9913.02   106.382 4.9699 109.391 4.7034 -3.008904      6.842624  
1 1 1 13  -16 9  o 83.823  2.9219 67928.95   4722.72   68661.34   6716.75   67212.83   6641.76   84.223  4.1422 83.328  4.1402 0.8952103      5.856574  
1 1 1 13  -16 10 f 17.290  1.7839 2917.38    587.121   2144.38    1085.65   3236.91    698.000   14.633  3.8062 18.197  2.0202 -3.564310      4.309127  
1 1 1 13  -16 11 o 41.276  1.8294 16483.25   1454.66   16673.07   1767.46   16084.72   2560.96   41.495  2.2136 40.681  3.2877 0.8133812      3.963478  
1 1 1 13  -16 12 o 95.843  3.1069 88792.16   5742.97   87002.91   8082.64   90616.51   8161.51   94.819  4.4262 96.774  4.3783 -1.955460      6.225816  
1 1 1 13  -16 13 o 66.951  3.7415 43417.99   4818.36   43417.99   4818.36   0.0000     0.0000    66.951  3.7415 ?       ?      0.000000       3.741472  
1 1 1 13  -16 14 o 43.961  2.3293 18713.30   1970.46   17325.74   2802.78   20069.38   2770.79   42.217  3.4683 45.479  3.1747 -3.262272      4.701884  
1 1 1 13  -16 15 o 29.137  2.2366 8245.73    1248.87   6563.10    1771.58   9907.92    1760.79   25.815  3.6557 31.902  2.8893 -6.087254      4.659645  
1 1 1 13  -16 16 o 83.547  2.7319 67472.83   4401.87   68575.06   6231.28   66374.90   6219.09   84.184  3.8429 82.817  3.8994 1.366997       5.474802  
1 1 1 13  -16 17 o 103.186 3.2734 102915.60  6514.76   92022.98   9215.81   113796.10  9210.71   97.499  4.9103 108.469 4.4062 -10.97047      6.597366  
1 1 1 13  -16 18 o 24.280  2.0262 5732.08    941.415   4367.61    1197.36   7941.18    1523.53   21.052  3.0325 28.541  2.8001 -7.488562      4.127538  
1 1 1 13  -16 19 o 94.287  3.1086 85936.89   5652.61   83969.57   7986.17   87911.96   8001.86   93.146  4.4525 95.317  4.3585 -2.170761      6.230694  
1 1 1 13  -16 20 o 69.191  2.6843 46296.43   3580.04   49500.71   5058.39   43080.56   5067.52   71.504  3.6754 66.677  3.9531 4.826981       5.397782  
1 1 1 13  -16 21 f 40.880  1.9743 16174.94   1554.10   18463.29   2675.82   15010.11   1909.10   43.610  3.1994 39.346  2.5258 4.264427       4.076270  
1 1 1 13  -16 22 o 40.332  2.3602 15760.92   1830.34   17526.00   2586.79   13991.20   2590.19   42.485  3.1758 37.896  3.5817 4.588329       4.786894  
1 1 1 13  -16 23 o 45.373  2.0051 19917.60   1752.57   20031.63   2956.75   19855.83   2176.04   45.420  3.3954 45.278  2.4983 0.1424370      4.215455  
1 1 1 13  -16 24 o 45.828  2.4102 20336.15   2125.60   21279.72   2991.83   19374.42   3020.47   46.826  3.3301 44.654  3.5313 2.172024       4.853843  
1 1 1 13  -15 0  o 175.656 6.8523 298392.50  23200.44  298392.50  23200.44  0.0000     0.0000    175.656 6.8523 ?       ?      0.000000       6.852303  
1 1 1 13  -15 1  o 66.352  3.7698 42649.02   4810.78   42649.02   4810.78   0.0000     0.0000    66.352  3.7698 ?       ?      0.000000       3.769831  
1 1 1 13  -15 2  o 230.460 6.0958 513209.19  27106.37  517234.00  38360.24  509195.19  38308.21  231.283 8.6033 229.474 8.6598 1.808960       12.20694  
1 1 1 13  -15 3  o 124.038 3.7107 148694.50  8878.71   142161.50  12570.78  155197.70  12542.06  121.217 5.3834 126.674 5.1375 -5.456604      7.441435  
1 1 1 13  -15 4  o 75.621  2.7873 55293.10   4063.55   54884.72   5748.50   55700.97   5744.94   75.288  3.9677 75.849  3.9355 -0.5610046     5.588418  
1 1 1 13  -15 5  o 107.592 3.3715 111888.60  6996.66   121169.50  9892.32   102598.60  9897.22   111.926 4.5862 102.958 4.9925 8.968224       6.779294  
1 1 1 13  -15 6  o 139.577 4.0300 188274.70  10851.67  199173.00  15347.80  177379.91  15345.37  143.513 5.5481 135.408 5.8822 8.105377       8.085916  
1 1 1 13  -15 7  o 221.158 5.8732 472617.00  25062.39  458340.09  35455.76  486874.31  35431.39  217.704 8.4492 224.398 8.1897 -6.693848      11.76690  
1 1 1 13  -15 8  f 152.300 4.5182 224172.59  13274.34  233091.80  17824.71  213066.59  19890.17  155.255 5.9560 148.382 6.9605 6.872787       9.160921  
1 1 1 13  -15 9  o 109.934 3.4639 116813.80  7344.81   119758.90  10260.02  113718.10  10519.08  111.263 4.7861 108.404 5.0384 2.859207       6.949260  
1 1 1 13  -15 10 o 122.523 3.6638 145085.20  8659.49   151318.00  12286.33  138932.70  12206.78  125.079 5.0970 119.834 5.2876 5.245239       7.344317  
1 1 1 13  -15 11 o 94.164  3.1017 85711.60   5632.82   88838.42   8003.29   82642.38   7929.24   95.820  4.3362 92.405  4.4564 3.414703       6.217909  
1 1 1 13  -15 12 o 99.764  3.2072 96204.44   6171.19   96185.19   8760.08   96223.41   8695.04   99.701  4.5617 99.723  4.5267 -0.2144623E-01 6.426549  
1 1 1 13  -15 13 o 208.258 6.0002 419145.09  24107.16  419742.50  31649.99  418319.50  37205.07  208.344 7.8804 207.932 9.2886 0.4121094      12.18104  
1 1 1 13  -15 14 o 121.640 3.6410 143001.30  8543.45   135463.80  12109.44  150471.41  12055.25  118.324 5.3129 124.732 5.0148 -6.407150      7.305829  
1 1 1 13  -15 15 o 26.461  1.7406 6790.04    884.528   5781.14    1038.44   9457.05    1688.38   24.367  2.2315 31.166  2.8362 -6.799931      3.608813  
1 1 1 13  -15 16 o 19.264  2.4137 3639.67    878.311   5023.53    1291.97   2450.54    1197.63   22.607  3.0360 15.630  3.9628 6.976296       4.992047  
1 1 1 13  -15 17 f 85.825  2.7987 71201.66   4632.52   63274.60   6547.70   79146.54   6555.06   80.840  4.2085 90.457  3.7606 -9.616631      5.643900  
1 1 1 13  -15 18 o 63.940  2.5978 39542.64   3201.15   38289.44   4525.94   40797.13   4528.27   62.859  3.7453 64.899  3.6274 -2.039551      5.213935  
1 1 1 13  -15 19 o 71.917  2.7232 50013.12   3775.40   56713.58   5332.89   43280.77   5345.56   76.552  3.6175 66.820  4.1631 9.732506       5.515224  
1 1 1 13  -15 20 o 48.489  1.8050 22734.47   1687.25   22669.69   2404.70   22797.29   2368.00   48.384  2.5829 48.523  2.5358 -0.1388474     3.619587  
1 1 1 13  -15 21 o 23.488  2.4117 5383.20    1078.43   5986.73    1533.03   4791.96    1517.34   24.681  3.2989 21.976  3.7070 2.704729       4.962273  
1 1 1 13  -15 22 o 35.983  2.3386 12555.00   1616.30   12837.34   2282.64   12271.10   2288.95   36.313  3.2906 35.488  3.3806 0.8250885      4.717741  
1 1 1 13  -15 23 o 61.939  2.5834 37109.24   3083.35   37731.30   4349.99   36481.13   4371.11   62.405  3.6250 61.354  3.7064 1.050968       5.184410  
1 1 1 13  -15 24 o 34.363  2.3534 11455.60   1552.38   12084.77   2180.42   10808.85   2210.67   35.228  3.2413 33.274  3.4922 1.953590       4.764562  
1 1 1 13  -14 0  o 220.006 5.8531 467708.00  24846.55  451260.19  35145.25  484142.81  35131.41  216.014 8.4410 223.769 8.1431 -7.754562      11.72860  
1 1 1 13  -14 1  o 119.636 3.6210 138330.91  8356.40   139928.30  11832.85  136741.50  11802.69  120.271 5.1061 118.889 5.1528 1.381958       7.254173  
1 1 1 13  -14 2  o 32.501  2.2597 10248.83   1409.49   12957.66   2004.09   7597.48    1982.72   36.520  2.8645 27.793  3.7928 8.726593       4.752923  
1 1 1 13  -14 3  o 104.973 3.3235 106509.30  6729.15   105451.50  9532.02   107560.20  9500.95   104.395 4.7404 105.438 4.6776 -1.043556      6.659630  
1 1 1 13  -14 4  o 201.577 5.4197 392638.69  21078.88  383869.41  29815.21  401402.00  29804.89  199.234 7.7639 203.746 7.5880 -4.512421      10.85613  
1 1 1 13  -14 5  o 31.666  2.2555 9731.54    1370.26   11272.13   1943.99   8210.29    1931.75   34.036  2.9878 28.945  3.5286 5.090496       4.623640  
1 1 1 13  -14 6  f 31.844  2.2534 9840.73    1376.83   8028.66    1950.89   11638.93   1943.40   28.608  3.6114 34.594  2.9367 -5.985365      4.654718  
1 1 1 13  -14 7  o 257.908 6.7373 642727.81  33528.11  637415.12  47419.52  648038.88  47412.29  256.749 9.5803 258.886 9.4993 -2.136688      13.49143  
1 1 1 13  -14 8  o 37.890  2.2976 13914.06   1673.35   13185.16   2379.69   14627.00   2353.48   36.797  3.3867 38.791  3.1692 -1.994305      4.638249  
1 1 1 13  -14 9  o 88.257  2.9983 75301.26   5102.96   76486.59   7244.73   74134.11   7188.94   88.900  4.2319 87.517  4.2663 1.382629       6.009220  
1 1 1 13  -14 10 o 47.981  3.3640 22338.94   3097.40   0.0000     0.0000    22338.94   3097.40   ?       ?      47.981  3.3640 0.000000       3.364048  
1 1 1 13  -14 11 o 122.167 3.7579 144251.80  8855.57   137675.20  12948.17  150031.59  12138.35  119.273 5.6372 124.547 5.0571 -5.273766      7.573144  
1 1 1 13  -14 12 o 31.560  1.6821 9644.92    1021.51   9845.27    1215.16   9162.23    1886.10   31.869  1.9842 30.633  3.2371 1.236395       3.796838  
1 1 1 13  -14 13 o 41.798  1.8889 16904.51   1520.77   15911.09   1850.86   18968.92   2668.12   40.523  2.3755 44.210  3.1456 -3.687111      3.941737  
1 1 1 13  -14 14 o 133.829 4.0683 173101.00  10502.35  171108.59  14264.13  175459.70  15520.40  133.001 5.5657 134.667 5.9827 -1.665451      8.171287  
1 1 1 13  -14 15 o 80.785  2.8472 63095.48   4435.09   70511.49   6293.98   55781.44   6250.56   85.368  3.8274 75.885  4.2825 9.483047       5.743635  
1 1 1 13  -14 16 f 54.238  2.1589 28450.78   2256.83   25586.69   2856.88   33204.78   3680.68   51.395  2.8900 58.550  3.2681 -7.154636      4.362645  
1 1 1 13  -14 17 o 100.135 3.2118 96920.53   6202.90   89969.04   8776.37   103858.90  8768.09   96.411  4.7281 103.617 4.3917 -7.206650      6.453032  
1 1 1 13  -14 18 o 69.630  2.4792 46874.86   3328.48   45890.82   5071.32   47619.56   4411.67   68.832  3.8301 70.149  3.2655 -1.317001      5.033217  
1 1 1 13  -14 19 o 60.878  2.5559 35849.50   2998.23   33640.30   4232.67   38074.34   4247.63   58.906  3.7400 62.695  3.5224 -3.789284      5.137610  
1 1 1 13  -14 20 o 59.062  2.5326 33745.03   2881.99   28523.58   4063.27   39031.11   4088.34   54.210  3.9074 63.490  3.3462 -9.280018      5.144428  
1 1 1 13  -14 21 o 44.275  2.3754 18983.24   2023.62   18189.56   2850.77   19789.37   2873.03   43.266  3.4402 45.149  3.3182 -1.883224      4.779685  
1 1 1 13  -14 22 o 55.583  2.1818 29877.75   2337.47   29348.73   3756.30   30212.06   2986.06   55.016  3.5544 55.867  2.7764 -0.8507462     4.510242  
1 1 1 13  -14 23 o 20.919  2.3733 4280.05    941.884   4568.52    1371.21   4022.35    1296.02   21.486  3.4190 20.125  3.4592 1.360788       4.863725  
1 1 1 13  -14 24 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  -13 0  o 260.246 6.7995 654430.88  34144.41  631878.50  48295.61  676968.31  48279.38  255.622 9.8013 264.610 9.4629 -8.988510      13.62399  
1 1 1 13  -13 1  o 116.475 3.5570 131121.09  7991.62   121673.10  11311.09  140538.30  11292.65  112.131 5.2378 120.544 4.8609 -8.413177      7.145833  
1 1 1 13  -13 2  o 67.443  2.6613 43990.05   3459.53   41222.96   4904.78   46729.64   4880.34   65.221  3.9120 69.470  3.6505 -4.248688      5.350685  
1 1 1 13  -13 3  o 17.700  1.6305 3050.69    551.084   3119.63    1088.69   3026.94    638.996   17.688  3.3087 17.602  1.9104 0.8626938E-01  3.820589  
1 1 1 13  -13 4  o 158.910 4.4524 244031.20  13650.41  242539.59  19312.90  245520.09  19296.31  158.360 6.3277 159.333 6.2833 -0.9733582     8.917430  
1 1 1 13  -13 5  o 278.153 7.2194 747585.31  38748.06  750984.19  54794.76  744185.62  54801.30  278.692 10.198 277.424 10.246 1.267853       14.45632  
1 1 1 13  -13 6  o 101.231 3.2413 99054.48   6328.54   100264.20  8942.85   97840.93   8956.99   101.798 4.5605 100.554 4.6248 1.243126       6.495165  
1 1 1 13  -13 7  o 92.593  3.0775 82877.95   5495.42   74772.54   7769.09   90994.23   7774.30   87.878  4.5938 96.986  4.1604 -9.108047      6.197736  
1 1 1 13  -13 8  o 174.415 4.7957 293966.00  16138.31  289523.81  22830.89  298402.00  22815.16  173.023 6.8462 175.664 6.7378 -2.641083      9.605631  
1 1 1 13  -13 9  o 33.683  2.2685 11004.68   1467.02   9223.53    2089.25   12737.01   2060.41   30.697  3.5921 36.197  2.9737 -5.500011      4.663232  
1 1 1 13  -13 10 o 139.529 4.0223 188143.70  10827.31  193113.20  15344.59  183216.09  15279.87  141.306 5.6343 137.626 5.7617 3.679779       8.058649  
1 1 1 13  -13 11 o 177.395 4.8585 304094.91  16628.87  308595.69  23552.74  299621.50  23480.97  178.639 6.8397 176.016 6.9212 2.623672       9.730618  
1 1 1 13  -13 12 o 96.596  3.1436 90194.44   5856.54   95314.01   8314.95   85154.25   8250.24   99.257  4.3483 93.797  4.5683 5.460258       6.306943  
1 1 1 13  -13 13 o 27.911  2.2404 7570.58    1197.47   8013.56    1708.69   7143.02    1678.66   28.636  3.1412 26.999  3.2871 1.637197       4.546699  
1 1 1 13  -13 14 o 60.621  2.5350 35546.70   2961.20   33148.14   4206.90   37902.11   4168.89   58.471  3.7453 62.556  3.4644 -4.084686      5.101839  
1 1 1 13  -13 15 o 32.317  2.2388 10132.76   1388.58   10844.42   1973.97   9435.65    1953.68   33.369  3.0986 31.085  3.3051 2.284084       4.530413  
1 1 1 13  -13 16 o 69.503  3.7878 46783.56   5064.90   46783.56   5064.90   0.0000     0.0000    69.503  3.7878 ?       ?      0.000000       3.787764  
1 1 1 13  -13 17 o 87.826  4.2328 74654.51   7158.16   74654.51   7158.16   0.0000     0.0000    87.826  4.2328 ?       ?      0.000000       4.232799  
1 1 1 13  -13 18 o 92.613  3.0719 82912.57   5486.70   76306.72   7755.85   89530.45   7762.89   88.780  4.5387 96.200  4.1885 -7.419907      6.176025  
1 1 1 13  -13 19 o 64.759  2.6090 40560.92   3256.22   36746.13   4594.15   44411.96   4615.92   61.566  3.8837 67.726  3.5415 -6.159904      5.255991  
1 1 1 13  -13 20 o 27.304  2.3187 7250.56    1211.10   5380.69    1700.87   9173.63    1724.89   23.288  3.9210 30.681  2.9473 -7.393436      4.905219  
1 1 1 13  -13 21 o 49.867  2.0143 24051.10   1935.88   21031.63   3215.71   25767.41   2424.43   46.530  3.6067 51.600  2.4398 -5.069809      4.354456  
1 1 1 13  -13 22 f 9.4800  2.7658 883.087    537.547   883.132    817.640   883.054    713.390   10.067  3.4695 9.8135  3.2408 0.2534304      4.747638  
1 1 1 13  -13 23 o 31.969  3.2419 9970.03    1973.84   0.0000     0.0000    9970.03    1973.84   ?       ?      31.969  3.2419 0.000000       3.241863  
1 1 1 13  -13 24 o 20.003  2.3150 3915.31    877.785   4003.98    1235.84   3825.03    1246.99   20.101  3.2978 19.620  3.4151 0.4813843      4.747466  
1 1 1 13  -12 0  o 239.354 6.3037 553582.81  29113.01  564732.88  41176.23  542437.31  41167.80  241.675 8.8373 236.843 9.0170 4.831985       12.62549  
1 1 1 13  -12 1  o 81.495  2.8897 64210.52   4540.69   61325.88   6429.40   67081.05   6413.65   79.583  4.1982 83.253  4.0008 -3.670174      5.799250  
1 1 1 13  -12 2  o 35.378  1.7812 12116.51   1213.04   15776.04   2301.34   10708.58   1427.44   40.310  2.9772 33.226  2.2376 7.084053       3.724338  
1 1 1 13  -12 3  o 49.521  2.0669 23721.04   1972.35   21019.97   2442.83   28779.43   3342.97   46.577  2.7277 54.500  3.1901 -7.923119      4.197282  
1 1 1 13  -12 4  o 119.680 3.6140 138432.30  8343.38   127004.70  11808.55  149824.20  11790.11  114.561 5.3522 124.467 4.9146 -9.905663      7.266326  
1 1 1 13  -12 5  o 149.070 4.2328 214749.50  12173.40  195135.00  17215.29  234366.20  17216.27  142.018 6.2925 155.687 5.7359 -13.66978      8.514438  
1 1 1 13  -12 6  o 136.399 4.3252 179828.00  11378.84  182550.80  16093.97  177106.50  16090.25  137.362 6.0820 135.290 6.1747 2.072098       8.667011  
1 1 1 13  -12 7  o 117.870 3.5721 134278.70  8121.97   148722.20  11482.35  119815.70  11490.05  124.012 4.8035 111.264 5.3631 12.74805       7.199811  
1 1 1 13  -12 8  f 28.827  2.2390 8072.68    1236.71   6719.84    1758.45   9396.76    1739.65   26.138  3.5774 31.057  2.9353 -4.919367      4.627553  
1 1 1 13  -12 9  o 63.722  2.5905 39273.71   3181.32   40597.74   4510.35   37962.84   4487.88   64.740  3.6220 62.591  3.7297 2.149269       5.198972  
1 1 1 13  -12 10 o 116.769 3.5484 131781.41  7992.51   127177.60  11327.83  136345.09  11278.56  114.649 5.1292 118.726 4.9297 -4.076736      7.114118  
1 1 1 13  -12 11 o 99.958  3.2117 96579.62   6191.83   98166.95   8786.14   95013.48   8727.30   100.727 4.5283 99.090  4.5729 1.636429       6.435605  
1 1 1 13  -12 12 o 160.171 4.4720 247915.80  13819.33  250271.09  19575.69  245576.00  19511.42  160.869 6.3134 159.349 6.3531 1.520035       8.956546  
1 1 1 13  -12 13 o 140.332 4.0322 190314.70  10916.51  203044.59  15471.33  177693.09  15405.43  144.904 5.5388 135.527 5.9001 9.376953       8.092614  
1 1 1 13  -12 14 o 76.766  2.7871 56978.09   4125.09   56568.70   5857.29   57380.96   5810.51   76.436  3.9817 76.988  3.9210 -0.5514069     5.588202  
1 1 1 13  -12 15 f 53.213  2.0541 27383.38   2106.91   28512.22   2651.49   25449.61   3470.36   54.280  2.5364 51.217  3.5302 3.063591       4.346909  
1 1 1 13  -12 16 o 54.703  2.4474 28953.25   2579.02   32273.78   3662.94   25688.85   3631.84   57.719  3.2999 51.448  3.6797 6.271160       4.942591  
1 1 1 13  -12 17 o 22.555  1.6140 4937.34    698.368   5220.28    820.066   4190.60    1332.27   23.178  1.8474 20.549  3.4813 2.628836       3.941121  
1 1 1 13  -12 18 o 48.757  2.4034 23010.93   2256.09   20601.48   3191.80   25416.77   3189.40   46.048  3.6182 51.203  3.2421 -5.154308      4.858242  
1 1 1 13  -12 19 o 44.467  2.3666 19147.01   2024.98   16155.97   2855.97   22170.92   2871.62   40.739  3.6693 47.815  3.1270 -7.075954      4.820967  
1 1 1 13  -12 20 o 62.500  2.2772 37769.20   2744.02   31727.16   4302.45   41912.09   3562.67   57.187  3.9194 65.823  2.8091 -8.635433      4.822135  
1 1 1 13  -12 21 o 50.078  2.5778 24280.08   2484.65   24280.08   2484.65   0.0000     0.0000    50.078  2.5778 ?       ?      0.000000       2.577797  
1 1 1 13  -12 22 o 105.801 4.7261 108305.00  9632.24   0.0000     0.0000    108305.00  9632.24   ?       ?      105.801 4.7261 0.000000       4.726108  
1 1 1 13  -12 23 o 10.074  2.5295 1018.40    491.335   1043.53    653.945   985.819    744.543   10.330  3.0605 10.260  3.3057 0.6954193E-01  4.504946  
1 1 1 13  -12 24 o 24.342  1.7028 5749.52    795.426   5660.54    937.475   5978.20    1502.98   24.127  2.0309 24.672  3.2321 -0.5450516     3.817189  
1 1 1 13  -11 0  f 142.087 5.7981 195268.20  15876.54  0.0000     0.0000    195268.20  15876.54  ?       ?      142.087 5.7981 0.000000       5.798088  
1 1 1 13  -11 1  o 73.819  2.7583 52691.75   3925.26   54806.70   5556.06   50584.26   5546.28   75.241  3.8364 72.268  3.9894 2.972580       5.534747  
1 1 1 13  -11 2  o 40.129  3.2773 15653.04   2517.74   0.0000     0.0000    15653.04   2517.74   ?       ?      40.129  3.2773 0.000000       3.277333  
1 1 1 13  -11 3  o 159.945 4.4807 247217.91  13826.64  232758.50  19567.90  261635.80  19539.76  155.120 6.5467 164.492 6.1619 -9.372284      8.990483  
1 1 1 13  -11 4  o 258.113 9.5540 644191.31  47541.71  644191.31  47541.71  0.0000     0.0000    258.113 9.5540 ?       ?      0.000000       9.553994  
1 1 1 13  -11 5  o 166.251 4.6112 267092.50  14790.78  287668.31  20922.51  246537.09  20912.14  172.487 6.2915 159.642 6.7986 12.84517       9.263015  
1 1 1 13  -11 6  o 187.801 5.0977 340813.19  18471.50  344574.91  26118.26  337048.91  26127.04  188.768 7.1776 186.689 7.2606 2.079086       10.20949  
1 1 1 13  -11 7  f 119.926 3.7128 139009.41  8588.69   135304.00  11816.82  143158.80  12504.85  118.260 5.1867 121.644 5.3360 -3.384178      7.441405  
1 1 1 13  -11 8  o 102.379 3.2609 101312.40  6439.07   100068.70  9101.59   102558.70  9110.86   101.694 4.6467 102.957 4.5938 -1.262421      6.534081  
1 1 1 13  -11 9  o 78.162  2.8183 59067.75   4247.12   64094.68   6012.29   54060.70   6000.40   81.382  3.8362 74.707  4.1756 6.674751       5.670301  
1 1 1 13  -11 10 o 62.694  2.3106 38004.51   2792.77   37681.90   3620.53   38478.48   4388.46   62.397  3.0135 63.022  3.6209 -0.6256332     4.710866  
1 1 1 13  -11 11 o 109.916 3.4536 116776.00  7321.95   112174.60  10531.99  121080.20  10186.26  107.662 5.0798 111.879 4.7251 -4.216766      6.937634  
1 1 1 13  -11 12 f 49.288  2.4894 23517.73   2361.94   23517.73   2361.94   0.0000     0.0000    49.288  2.4894 ?       ?      0.000000       2.489442  
1 1 1 13  -11 13 o 70.550  3.8317 48202.86   5200.99   48202.86   5200.99   0.0000     0.0000    70.550  3.8317 ?       ?      0.000000       3.831706  
1 1 1 13  -11 14 o 60.945  2.5381 35927.89   2980.74   41354.07   4238.33   30617.54   4192.84   65.356  3.3694 56.176  3.8888 9.180092       5.145469  
1 1 1 13  -11 15 o 47.658  2.3667 21986.04   2171.42   23217.76   3089.39   20783.46   3052.64   48.925  3.2888 46.266  3.4412 2.659149       4.760050  
1 1 1 13  -11 16 o 41.957  2.3089 17050.27   1863.62   16636.71   2648.64   17455.75   2622.68   41.373  3.3434 42.395  3.2276 -1.021660      4.647088  
1 1 1 13  -11 17 o 12.107  2.5479 1469.14    576.870   2044.97    812.355   883.391    819.325   14.282  3.0388 10.072  3.4730 4.209612       4.614734  
1 1 1 13  -11 18 f 109.207 3.3912 115269.80  7143.39   126007.40  10115.73  104589.20  10088.89  114.142 4.5985 103.952 5.0405 10.18996       6.822955  
1 1 1 13  -11 19 o 83.146  4.1234 66919.61   6600.38   66919.61   6600.38   0.0000     0.0000    83.146  4.1234 ?       ?      0.000000       4.123373  
1 1 1 13  -11 20 o 36.745  2.1023 13080.05   1485.58   13080.05   1485.58   0.0000     0.0000    36.745  2.1023 ?       ?      0.000000       2.102270  
1 1 1 13  -11 21 o 85.785  3.9571 71211.49   6538.08   71211.49   6538.08   0.0000     0.0000    85.785  3.9571 ?       ?      0.000000       3.957110  
1 1 1 13  -11 22 o 132.360 4.0342 169322.80  10299.92  170349.50  15195.53  168450.30  14009.24  132.689 5.9450 131.965 5.5091 0.7243195      8.105195  
1 1 1 13  -11 23 o 47.714  1.9654 22020.12   1807.13   22620.96   2230.19   20871.30   3083.81   48.342  2.3963 46.362  3.4694 1.979778       4.216537  
1 1 1 13  -11 24 o 14.348  2.1101 2030.47    567.235   1996.47    707.570   2091.62    948.914   14.145  2.6885 14.429  3.4517 -0.2842665     4.375206  
1 1 1 13  -10 0  o 62.171  2.5827 37387.78   3094.16   36077.77   4363.85   38712.24   4387.84   61.012  3.7213 63.215  3.6092 -2.202858      5.184077  
1 1 1 13  -10 1  o 104.522 3.3306 105598.90  6714.47   101521.70  9452.62   109751.30  9539.37   102.425 4.7921 106.510 4.6488 -4.085602      6.676507  
1 1 1 13  -10 2  o 176.130 4.8424 299773.00  16455.30  280472.00  23281.91  319038.81  23260.74  170.282 7.0953 181.648 6.6419 -11.36668      9.719002  
1 1 1 13  -10 3  o 97.878  3.1663 92602.13   5977.21   91622.16   8514.86   93554.16   8392.57   97.303  4.5438 98.331  4.4309 -1.027916      6.346584  
1 1 1 13  -10 4  o 48.397  2.3914 22672.22   2228.20   20457.48   3158.82   24865.59   3143.55   45.888  3.5931 50.643  3.2311 -4.754784      4.832201  
1 1 1 13  -10 5  f 160.600 4.7654 249271.00  14763.65  244876.30  19716.87  254879.50  22274.14  159.118 6.4296 162.312 7.1233 -3.193665      9.595887  
1 1 1 13  -10 6  o 213.983 5.7015 442451.19  23540.27  424616.00  33290.34  460287.59  33291.61  209.538 8.2428 218.187 7.9140 -8.649323      11.42694  
1 1 1 13  -10 7  o 164.017 4.8410 259988.80  15317.21  260194.00  23166.69  259829.41  20416.62  163.989 7.3336 163.911 6.4625 0.7852173E-01  9.774755  
1 1 1 13  -10 8  o 54.025  2.4532 28241.06   2552.78   32569.06   3608.30   23904.05   3612.06   57.987  3.2350 49.610  3.7991 8.376991       4.989777  
1 1 1 13  -10 9  o 88.748  3.0033 76139.52   5139.96   79653.13   7268.90   72625.70   7269.10   90.729  4.1596 86.616  4.3597 4.113350       6.025687  
1 1 1 13  -10 10 o 118.176 3.6633 134981.70  8350.47   133182.09  12133.89  136600.80  11509.54  117.319 5.3698 118.833 5.0266 -1.514328      7.355318  
1 1 1 13  -10 11 o 45.044  2.3438 19644.39   2031.82   19644.39   2031.82   0.0000     0.0000    45.044  2.3438 ?       ?      0.000000       2.343792  
1 1 1 13  -10 12 o 61.333  2.2852 36374.13   2702.00   35409.02   3494.92   37808.11   4260.11   60.482  3.0015 62.473  3.5455 -1.991722      4.645439  
1 1 1 13  -10 13 o 95.513  3.1273 88184.03   5760.79   83948.68   8176.27   92359.23   8118.02   93.129  4.5600 97.705  4.3129 -4.575714      6.276522  
1 1 1 13  -10 14 o 124.517 3.6980 149844.50  8882.78   159918.50  12595.18  139875.50  12529.38  128.591 5.0818 120.235 5.4098 8.355774       7.422331  
1 1 1 13  -10 15 o 43.371  2.3213 18215.48   1937.24   21519.64   2760.05   15007.13   2719.74   47.110  3.0501 39.256  3.6286 7.853992       4.740240  
1 1 1 13  -10 16 o 71.786  2.6990 49830.09   3735.02   55400.57   5314.44   44393.09   5250.38   75.658  3.6480 67.684  4.0351 7.973457       5.439640  
1 1 1 13  -10 17 o 35.514  1.7318 12207.65   1184.20   12436.14   2197.88   12114.19   1405.69   35.743  3.2185 35.360  2.0675 0.3833580      3.825388  
1 1 1 13  -10 18 o 120.404 3.7217 140119.20  8643.55   142438.80  11891.74  137521.20  12585.38  121.348 5.0856 119.214 5.4812 2.134407       7.477109  
1 1 1 13  -10 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  -10 20 o 80.800  4.0670 63200.48   6325.79   63200.48   6325.79   0.0000     0.0000    80.800  4.0670 ?       ?      0.000000       4.066988  
1 1 1 13  -10 21 o 53.640  1.8735 27817.21   1937.79   30914.98   2752.51   24773.15   2728.55   56.526  2.5278 50.574  2.8047 5.952721       3.775735  
1 1 1 13  -10 22 o 67.052  2.4204 43470.33   3129.05   43519.17   4107.81   43402.82   4829.58   67.058  3.1810 66.939  3.7510 0.1194077      4.918198  
1 1 1 13  -10 23 o 29.930  1.6775 8677.18    965.732   8868.43    1139.78   8190.44    1818.32   30.242  1.9621 28.935  3.3137 1.306938       3.851036  
1 1 1 13  -9  0  o 124.118 3.7163 148887.09  8897.77   146017.80  12566.55  151771.91  12600.20  122.856 5.3090 125.262 5.2201 -2.405479      7.445508  
1 1 1 13  -9  1  o 92.969  3.0964 83552.07   5551.60   79612.99   7843.83   87505.88   7858.49   90.690  4.4925 95.099  4.2899 -4.409203      6.211814  
1 1 1 13  -9  2  o 81.860  2.7965 64780.86   4414.40   56314.50   6006.95   74721.69   6509.04   76.258  4.0939 87.884  3.8444 -11.62572      5.615986  
1 1 1 13  -9  3  o 151.493 4.2906 221784.91  12540.23  222586.59  17751.89  220986.30  17717.29  151.706 6.0714 151.158 6.0817 0.5476379      8.593548  
1 1 1 13  -9  4  o 184.002 7.1115 327411.41  25222.83  327411.41  25222.83  0.0000     0.0000    184.002 7.1115 ?       ?      0.000000       7.111474  
1 1 1 13  -9  5  o 65.082  2.6152 40966.34   3280.31   30877.29   4645.53   50999.44   4632.63   56.385  4.2986 72.599  3.3129 -16.21439      5.427132  
1 1 1 13  -9  6  o 79.099  2.8340 60492.45   4322.15   59976.04   6117.46   61007.16   6107.44   78.708  4.0381 79.385  3.9966 -0.6775665     5.681452  
1 1 1 13  -9  7  o 161.363 4.5004 251621.30  14010.82  248281.70  19811.14  254963.09  19817.44  160.223 6.4156 162.371 6.3320 -2.148239      9.014090  
1 1 1 13  -9  8  o 79.655  2.8434 61345.40   4366.94   70282.03   6170.77   52379.64   6180.82   85.232  3.7582 73.522  4.3729 11.71004       5.765944  
1 1 1 13  -9  9  o 144.447 4.1286 201636.80  11505.07  197703.50  16263.14  205577.41  16278.12  142.968 5.9030 145.796 5.7929 -2.828323      8.270600  
1 1 1 13  -9  10 o 63.895  3.0377 39510.11   3737.58   39510.11   3737.58   0.0000     0.0000    63.895  3.0377 ?       ?      0.000000       3.037685  
1 1 1 13  -9  11 o 175.280 6.8098 297111.59  23007.47  0.0000     0.0000    297111.59  23007.47  ?       ?      175.280 6.8098 0.000000       6.809792  
1 1 1 13  -9  12 o 157.704 6.2497 240529.41  18996.32  0.0000     0.0000    240529.41  18996.32  ?       ?      157.704 6.2497 0.000000       6.249671  
1 1 1 13  -9  13 o 82.546  4.1139 65957.70   6537.44   65957.70   6537.44   0.0000     0.0000    82.546  4.1139 ?       ?      0.000000       4.113909  
1 1 1 13  -9  14 o 62.763  2.5709 38100.68   3109.51   35892.04   4421.59   40261.85   4373.82   60.850  3.7813 64.476  3.5261 -3.625832      5.170208  
1 1 1 13  -9  15 o 25.711  1.6644 6410.10    821.996   6141.09    964.970   7121.53    1569.27   25.139  2.0042 26.984  3.0657 -1.844828      3.662670  
1 1 1 13  -9  16 o 82.447  2.8886 65716.97   4592.13   62145.63   6524.62   69222.59   6464.30   80.113  4.2322 84.576  3.9688 -4.463364      5.801986  
1 1 1 13  -9  17 o 84.032  2.8115 68261.03   4556.11   69927.24   6258.57   66382.47   6645.44   85.013  3.8218 82.809  4.1688 2.203979       5.655596  
1 1 1 13  -9  18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  -9  19 o 84.112  4.1548 68481.89   6728.06   68481.89   6728.06   0.0000     0.0000    84.112  4.1548 ?       ?      0.000000       4.154773  
1 1 1 13  -9  20 o 103.201 4.6563 103050.30  9256.26   103050.30  9256.26   0.0000     0.0000    103.201 4.6563 ?       ?      0.000000       4.656320  
1 1 1 13  -9  21 o 39.220  1.7857 14883.63   1348.97   14491.48   2454.30   15053.37   1614.75   38.597  3.3250 39.426  2.1286 -0.8294373     3.948046  
1 1 1 13  -9  22 o 89.049  2.9576 76654.20   5079.19   79614.74   7350.02   73948.16   7026.99   90.705  4.2074 87.412  4.1747 3.293175       5.927098  
1 1 1 13  -9  23 o 23.113  1.6792 5185.53    744.422   5167.48    1418.34   5192.39    874.564   22.898  3.3027 23.104  1.9791 -0.2063866     3.850308  
1 1 1 13  -8  0  o 75.993  2.6637 55831.29   3903.09   49422.89   5216.96   63978.68   5882.36   71.442  3.7949 81.312  3.7561 -9.870247      5.339436  
1 1 1 13  -8  1  o 47.695  2.3960 22020.98   2199.84   24978.50   3105.47   19042.13   3116.65   50.761  3.1839 44.255  3.6799 6.506138       4.866130  
1 1 1 13  -8  2  f 82.554  2.8170 65884.45   4484.58   55716.70   6108.45   77772.10   6604.91   75.846  4.1866 89.664  3.8231 -13.81797      5.669525  
1 1 1 13  -8  3  o 270.038 9.9580 705080.12  51841.89  705080.12  51841.89  0.0000     0.0000    270.038 9.9580 ?       ?      0.000000       9.957981  
1 1 1 13  -8  4  o 35.801  2.2690 12425.89   1560.68   14471.80   2217.29   10417.06   2197.11   38.597  2.9982 32.654  3.5407 5.943253       4.639531  
1 1 1 13  -8  5  o 163.698 4.5627 258953.41  14410.21  237617.30  20395.96  280219.19  20362.31  156.724 6.7546 170.240 6.2039 -13.51547      9.171294  
1 1 1 13  -8  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  -8  7  o 133.910 3.9047 173298.80  10087.21  162530.70  14269.27  184055.41  14261.69  129.612 5.7147 137.958 5.3632 -8.345596      7.837205  
1 1 1 13  -8  8  o 136.815 3.9659 180898.00  10467.50  187498.80  14799.31  174290.00  14807.27  139.238 5.5146 134.228 5.7254 5.010818       7.949231  
1 1 1 13  -8  9  o 48.158  2.3758 22448.74   2202.79   24150.14   3119.82   20757.35   3110.62   49.904  3.2549 46.231  3.5102 3.672844       4.787091  
1 1 1 13  -8  10 o 234.372 6.1777 530778.00  27937.10  535549.38  39506.42  526005.38  39511.64  235.344 8.7073 233.232 8.7879 2.112396       12.37113  
1 1 1 13  -8  11 o 197.298 5.3134 376150.09  20227.10  371905.81  28614.18  380389.31  28596.71  196.107 7.5696 198.338 7.4793 -2.230774      10.64137  
1 1 1 13  -8  12 o 126.166 3.7365 153838.41  9093.98   154997.59  12879.97  152686.00  12841.77  126.586 5.2803 125.636 5.3047 0.9501495      7.484708  
1 1 1 13  -8  13 o 21.356  2.2629 4453.20    919.104   4214.79    1316.19   4680.09    1284.03   20.617  3.4258 21.792  3.1417 -1.174263      4.648273  
1 1 1 13  -8  14 o 63.370  3.6777 38906.54   4481.41   38906.54   4481.41   0.0000     0.0000    63.370  3.6777 ?       ?      0.000000       3.677679  
1 1 1 13  -8  15 o 140.350 4.0421 190364.80  10944.52  182216.09  15514.77  198436.41  15441.26  137.245 5.8671 143.245 5.5925 -6.000015      8.105493  
1 1 1 13  -8  16 o 58.018  3.5764 32626.67   3987.67   32626.67   3987.67   0.0000     0.0000    58.018  3.5764 ?       ?      0.000000       3.576371  
1 1 1 13  -8  17 o 60.071  3.5746 34967.73   4128.12   0.0000     0.0000    34967.73   4128.12   ?       ?      60.071  3.5746 0.000000       3.574581  
1 1 1 13  -8  18 o 38.937  1.5167 14661.95   1138.30   10916.40   1599.36   18506.92   1620.45   33.531  2.4876 43.737  1.9232 -10.20575      3.144293  
1 1 1 13  -8  19 o 120.257 3.6252 139771.20  8409.64   135792.09  11908.14  143730.09  11877.97  118.472 5.2175 121.899 5.0566 -3.426941      7.265768  
1 1 1 13  -8  20 o 14.856  2.4424 2187.30    676.415   2073.19    958.646   2300.44    954.558   14.367  3.4901 15.138  3.3535 -0.7716455     4.840133  
1 1 1 13  -8  21 o 34.282  2.2762 11398.23   1498.42   13318.98   2124.71   9497.67    2113.51   37.018  2.9977 31.158  3.5773 5.860563       4.667193  
1 1 1 13  -8  22 o 42.443  2.3421 17447.30   1912.30   17989.96   2709.00   16908.30   2699.83   43.038  3.2841 41.709  3.3808 1.329414       4.713265  
1 1 1 13  -8  23 o 17.781  2.3570 3106.43    789.458   3589.36    1116.65   2623.82    1116.27   19.028  3.1488 16.164  3.6613 2.864515       4.829021  
1 1 1 13  -7  0  o 195.411 5.2844 368989.31  19923.93  370437.50  28176.32  367541.09  28177.06  195.723 7.4681 194.954 7.4980 0.7689362      10.58264  
1 1 1 13  -7  1  o 140.436 5.7469 190759.59  15553.32  190759.59  15553.32  0.0000     0.0000    140.436 5.7469 ?       ?      0.000000       5.746878  
1 1 1 13  -7  2  o 198.029 5.3417 378943.09  20410.08  384434.31  28858.13  373447.19  28870.31  199.390 7.5078 196.512 7.6218 2.878418       10.69853  
1 1 1 13  -7  3  o 44.223  2.3452 18936.85   1995.68   19978.55   2830.88   17907.64   2813.84   45.370  3.2525 42.928  3.4224 2.441746       4.721396  
1 1 1 13  -7  4  o 98.898  3.1931 94542.37   6090.58   82782.52   8587.58   106444.60  8639.42   92.465  4.8258 104.906 4.2733 -12.44109      6.445869  
1 1 1 13  -7  5  o 120.200 3.6236 139637.00  8401.95   146414.00  11903.06  132907.41  11861.34  123.035 5.0201 117.203 5.2538 5.832413       7.266595  
1 1 1 13  -7  6  o 173.998 6.7903 292784.69  22773.28  292784.69  22773.28  0.0000     0.0000    173.998 6.7903 ?       ?      0.000000       6.790264  
1 1 1 13  -7  7  o 67.304  2.6440 43808.27   3429.91   43460.51   4862.54   44152.64   4838.80   66.982  3.7743 67.518  3.7254 -0.5356445     5.303211  
1 1 1 13  -7  8  o 253.883 6.6427 622823.31  32541.48  551557.19  46023.49  694071.38  46017.71  238.789 10.002 267.955 8.9051 -29.16618      13.39198  
1 1 1 13  -7  9  o 91.098  2.9994 80220.82   5269.56   74985.20   7323.20   85842.59   7588.46   88.017  4.3215 94.194  4.1820 -6.177460      6.013700  
1 1 1 13  -7  10 o 111.659 3.4425 120504.10  7414.39   121935.40  10483.82  119071.80  10487.24  112.269 4.8468 110.938 4.9071 1.331276       6.897189  
1 1 1 13  -7  11 o 194.249 5.2438 364613.19  19653.19  353450.19  27799.10  375767.81  27788.52  191.173 7.5445 197.134 7.3119 -5.961044      10.50629  
1 1 1 13  -7  12 o 189.855 5.1424 348308.91  18837.29  341008.81  26657.66  355589.69  26622.26  187.780 7.3652 191.765 7.2014 -3.984818      10.30084  
1 1 1 13  -7  13 o 112.628 3.4569 122602.00  7510.12   129609.20  10642.54  115651.40  10599.40  115.758 4.7709 109.324 5.0339 6.433540       6.935504  
1 1 1 13  -7  14 o 95.984  3.1352 89054.77   5803.68   85024.29   8232.36   93037.22   8183.16   93.726  4.5619 98.063  4.3317 -4.337486      6.290814  
1 1 1 13  -7  15 o 59.641  3.6019 34472.06   4129.26   34472.06   4129.26   0.0000     0.0000    59.641  3.6019 ?       ?      0.000000       3.601873  
1 1 1 13  -7  16 o 50.040  3.3797 24289.27   3246.93   0.0000     0.0000    24289.27   3246.93   ?       ?      50.040  3.3797 0.000000       3.379707  
1 1 1 13  -7  17 o 48.053  2.3797 22351.56   2201.51   22977.55   3134.26   21741.96   3092.96   48.666  3.3554 47.329  3.4067 1.336613       4.781691  
1 1 1 13  -7  18 o 62.460  2.5762 37734.88   3100.85   34866.61   4403.08   40557.19   4367.66   59.969  3.8218 64.714  3.5079 -4.745075      5.187641  
1 1 1 13  -7  19 o 46.530  2.3767 20959.87   2128.60   20998.08   3020.40   20922.17   3000.30   46.510  3.3859 46.426  3.3693 0.8337402E-01  4.776675  
1 1 1 13  -7  20 o 34.604  1.7499 11591.97   1165.60   11022.33   1380.40   13007.15   2175.75   33.719  2.1307 36.570  3.1102 -2.851360      3.770061  
1 1 1 13  -7  21 o 6.8227  2.4168 387.082    398.365   171.298    562.053   604.907    564.703   6.7781  2.7508 8.3459  2.8830 -1.567857      3.984830  
1 1 1 13  -7  22 f 42.883  2.3479 17810.06   1937.00   19718.11   2748.14   15926.26   2730.61   45.077  3.1772 40.459  3.5301 4.618641       4.749329  
1 1 1 13  -7  23 o 27.258  1.6242 7199.85    851.122   7435.95    995.893   6560.22    1639.18   27.687  1.8736 25.848  3.3635 1.839428       3.850125  
1 1 1 13  -6  0  o 127.082 3.7758 156082.70  9256.41   150590.80  13105.19  161550.00  13075.93  124.763 5.4523 129.240 5.2499 -4.476791      7.568950  
1 1 1 13  -6  1  o 188.213 5.1194 342309.31  18590.73  319425.41  26284.36  365217.19  26298.17  181.725 7.5057 194.354 7.0181 -12.62863      10.27560  
1 1 1 13  -6  2  o 142.405 4.1004 195979.70  11264.96  195907.20  15923.54  196052.30  15938.59  142.319 5.8057 142.372 5.8091 -0.5265808E-01 8.212935  
1 1 1 13  -6  3  o 152.603 4.3183 225046.00  12713.49  207708.59  17986.94  242355.20  17972.24  146.527 6.3716 158.316 5.8885 -11.78963      8.675934  
1 1 1 13  -6  4  o 198.711 5.3564 381557.09  20536.63  367370.59  29062.97  395705.00  29023.43  194.899 7.7368 202.298 7.4416 -7.398926      10.73482  
1 1 1 13  -6  5  o 36.429  2.2749 12864.57   1592.45   14432.21   2264.59   11331.11   2239.75   38.538  3.0680 34.082  3.4504 4.456718       4.617137  
1 1 1 13  -6  6  o 134.124 3.9160 173852.00  10132.29  175232.20  14355.76  172481.91  14302.84  134.598 5.5346 133.535 5.5584 1.063232       7.843905  
1 1 1 13  -6  7  o 111.134 4.8855 119490.80  10459.91  119490.80  10459.91  0.0000     0.0000    111.134 4.8855 ?       ?      0.000000       4.885541  
1 1 1 13  -6  8  o 122.663 3.6741 145417.30  8693.58   139062.91  12311.18  151737.50  12278.06  119.888 5.3307 125.253 5.0865 -5.364861      7.368033  
1 1 1 13  -6  9  o 82.825  2.9025 66321.41   4635.48   63457.41   6560.55   69176.70   6550.59   80.957  4.2107 84.545  4.0236 -3.588127      5.823979  
1 1 1 13  -6  10 o 60.629  2.5433 35557.11   2971.32   34444.20   4205.97   36665.90   4198.21   59.612  3.6712 61.519  3.5487 -1.906754      5.106016  
1 1 1 13  -6  11 o 101.212 4.5915 99118.55   8951.24   99118.55   8951.24   0.0000     0.0000    101.212 4.5915 ?       ?      0.000000       4.591501  
1 1 1 13  -6  12 o 65.969  2.6165 42088.39   3326.79   38244.13   4716.21   45895.65   4693.46   62.812  3.9073 68.851  3.5417 -6.039112      5.273579  
1 1 1 13  -6  13 o 188.824 5.1170 344534.69  18642.57  351061.91  26386.63  338029.31  26342.57  190.539 7.1837 186.959 7.3101 3.580200       10.24903  
1 1 1 13  -6  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  -6  15 o 49.030  2.3827 23267.75   2249.36   26185.90   3203.67   20430.50   3158.95   51.977  3.2072 45.857  3.5957 6.119377       4.818264  
1 1 1 13  -6  16 o 140.468 4.0380 190682.50  10942.56  197198.09  15513.53  184231.20  15436.99  142.795 5.6367 138.006 5.8050 4.789154       8.091384  
1 1 1 13  -6  17 o 59.170  3.5985 33931.98   4092.57   33931.98   4092.57   0.0000     0.0000    59.170  3.5985 ?       ?      0.000000       3.598499  
1 1 1 13  -6  18 o 67.528  2.6517 44099.88   3451.44   41864.69   4898.38   46303.74   4863.94   65.731  3.8760 69.152  3.6551 -3.420601      5.327598  
1 1 1 13  -6  19 o 117.355 3.5665 133108.09  8073.64   134408.00  11434.53  131815.80  11401.24  117.874 5.0347 116.728 5.0697 1.145805       7.144950  
1 1 1 13  -6  20 o 27.254  1.6965 7199.88    888.467   8729.19    1719.93   6643.25    1037.63   29.915  3.0183 26.148  2.0718 3.767330       3.660956  
1 1 1 13  -6  21 o 38.002  2.3035 13995.98   1682.56   14068.37   2385.77   13924.34   2373.27   38.029  3.2806 37.832  3.2807 0.1966362      4.639522  
1 1 1 13  -6  22 o 30.328  2.2636 8931.05    1316.21   10429.60   1868.61   7455.39    1854.28   32.729  2.9893 27.557  3.5680 5.171787       4.654727  
1 1 1 13  -5  0  o 116.623 3.5577 131453.20  8003.44   130012.60  11344.08  132880.80  11293.25  115.925 5.0795 117.202 5.0009 -1.277527      7.128150  
1 1 1 13  -5  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  -5  2  o 97.940  3.1959 92722.13   6036.76   83696.92   8533.07   101765.10  8541.47   92.979  4.7681 102.569 4.3218 -9.589653      6.435248  
1 1 1 13  -5  3  o 200.886 5.4080 389954.59  20961.36  377132.69  29649.45  402766.91  29638.25  197.474 7.7899 204.095 7.5325 -6.620728      10.83605  
1 1 1 13  -5  4  f 92.854  3.0881 83345.52   5529.94   89246.13   7838.94   77500.04   7802.23   96.045  4.2367 89.474  4.5301 6.570892       6.202527  
1 1 1 13  -5  5  f 264.387 6.8912 675423.38  35155.59  693142.69  49746.75  657745.69  49688.33  267.750 9.6364 260.806 9.8831 6.944580       13.80346  
1 1 1 13  -5  6  o 81.296  2.8821 63897.00   4517.66   65475.79   6414.56   62343.20   6363.62   82.246  4.0510 80.246  4.1201 1.999992       5.778040  
1 1 1 13  -5  7  o 249.029 9.2406 599649.88  44363.42  0.0000     0.0000    599649.88  44363.42  ?       ?      249.029 9.2406 0.000000       9.240573  
1 1 1 13  -5  8  o 170.884 4.7146 282184.50  15544.07  301458.09  22016.74  263029.91  21948.68  176.572 6.4675 164.900 6.9075 11.67171       9.462642  
1 1 1 13  -5  9  o 108.719 3.3928 114245.10  7114.73   116631.50  10081.60  111877.40  10042.02  109.799 4.7658 107.530 4.8482 2.269104       6.798368  
1 1 1 13  -5  10 o 92.817  4.2421 83360.82   7583.83   83360.82   7583.83   0.0000     0.0000    92.817  4.2421 ?       ?      0.000000       4.242099  
1 1 1 13  -5  11 o 143.314 4.1077 198486.70  11357.04  200133.20  16080.51  196848.20  16042.13  143.849 5.8004 142.660 5.8351 1.188797       8.227536  
1 1 1 13  -5  12 o 58.703  2.5165 33335.84   2846.21   33142.07   4039.42   33526.89   4011.04   58.475  3.5944 58.818  3.5477 -0.3426170     5.050282  
1 1 1 13  -5  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  -5  14 o 90.367  3.0293 78941.20   5279.13   81005.58   7491.37   76904.75   7440.53   91.493  4.2514 89.138  4.3353 2.355125       6.071970  
1 1 1 13  -5  15 o 136.360 3.9488 179696.30  10387.72  189662.80  14726.88  169827.70  14654.30  140.043 5.4557 132.494 5.7408 7.548874       7.919666  
1 1 1 13  -5  16 o 85.248  2.9343 70255.52   4823.59   74845.34   6855.90   65756.47   6787.78   87.947  4.0474 82.411  4.2796 5.536537       5.890381  
1 1 1 13  -5  17 o 119.803 3.6039 138716.80  8328.70   149903.59  11813.18  127660.10  11744.25  124.499 4.9230 114.859 5.3089 9.640503       7.240196  
1 1 1 13  -5  18 o 113.767 3.4907 125095.50  7660.20   125913.90  10856.15  124284.10  10810.31  114.086 4.9391 113.343 4.9507 0.7426758      6.993108  
1 1 1 13  -5  19 o 75.188  2.7782 54661.77   4027.11   57920.62   5709.27   51434.87   5681.21   77.354  3.8337 72.872  4.0529 4.482613       5.578858  
1 1 1 13  -5  20 o 25.136  2.2559 6149.90    1083.43   5947.78    1534.04   6351.04    1530.37   24.597  3.3136 25.448  3.1834 -0.8509388     4.594998  
1 1 1 13  -5  21 o 49.587  2.4176 23799.35   2308.20   23139.17   3273.18   24452.41   3255.47   48.828  3.4943 50.209  3.3770 -1.381374      4.859457  
1 1 1 13  -5  22 o 54.566  2.1351 28794.54   2245.61   28973.31   3700.47   28690.32   2825.30   54.664  3.5241 54.442  2.6956 0.2213783      4.436830  
1 1 1 13  -4  0  o 123.474 3.7861 147352.00  9017.43   129455.50  13169.33  163149.59  12373.02  115.636 5.9168 129.891 4.9415 -14.25510      7.708901  
1 1 1 13  -4  1  o 156.127 6.2404 235749.80  18777.70  235749.80  18777.70  0.0000     0.0000    156.127 6.2404 ?       ?      0.000000       6.240354  
1 1 1 13  -4  2  o 220.608 5.8705 470271.69  24988.28  441583.09  35342.43  498948.41  35335.09  213.676 8.5821 227.172 8.0670 -13.49542      11.77834  
1 1 1 13  -4  3  o 76.307  2.8069 56300.42   4129.39   60824.21   5847.94   51801.60   5831.78   79.274  3.8311 73.126  4.1465 6.147705       5.645440  
1 1 1 13  -4  4  o 66.477  2.3709 42725.65   3038.85   44685.04   3963.93   39932.50   4732.74   67.960  3.0279 64.193  3.8351 3.766273       4.886311  
1 1 1 13  -4  5  o 140.934 4.0665 191952.41  11056.38  181959.91  15665.38  201870.50  15606.95  137.146 5.9286 144.481 5.6041 -7.334976      8.158084  
1 1 1 13  -4  6  o 90.159  3.0455 78580.70   5295.13   72854.74   7515.84   84223.94   7461.36   86.745  4.5019 93.301  4.1513 -6.556358      6.123751  
1 1 1 13  -4  7  o 164.597 4.5746 261804.50  14527.33  280311.91  20587.57  243450.30  20502.20  170.265 6.2718 158.642 6.7071 11.62369       9.182618  
1 1 1 13  -4  8  o 194.654 5.2660 366136.31  19777.50  357640.09  28014.29  374578.41  27925.14  192.304 7.5580 196.820 7.3598 -4.515579      10.54939  
1 1 1 13  -4  9  o 88.511  2.9460 75730.39   5028.73   69580.06   6953.67   82473.39   7281.01   84.780  4.2607 92.327  4.0937 -7.547127      5.908632  
1 1 1 13  -4  10 o 55.920  2.4922 30255.31   2684.63   29168.35   3818.44   31317.79   3775.21   54.841  3.6257 56.845  3.4552 -2.003880      5.008391  
1 1 1 13  -4  11 o 71.827  3.8859 49962.91   5370.22   49962.91   5370.22   0.0000     0.0000    71.827  3.8859 ?       ?      0.000000       3.885912  
1 1 1 13  -4  12 o 96.078  4.4395 89325.63   8215.04   0.0000     0.0000    89325.63   8215.04   ?       ?      96.078  4.4395 0.000000       4.439466  
1 1 1 13  -4  13 o 86.486  2.9676 72310.73   4949.25   70574.30   7034.05   74013.27   6965.07   85.384  4.2794 87.452  4.1358 -2.067589      5.951307  
1 1 1 13  -4  14 o 37.016  2.2709 13280.67   1615.56   16770.20   2308.74   9932.51    2261.49   41.574  2.8936 31.853  3.7480 9.721214       4.735061  
1 1 1 13  -4  15 o 106.705 3.3404 110050.60  6874.98   116410.80  9767.01   103804.50  9678.98   109.701 4.6205 103.570 4.8526 6.131798       6.700556  
1 1 1 13  -4  16 o 110.417 3.4113 117839.10  7265.41   128854.80  10320.45  107015.90  10229.82  115.425 4.6393 105.154 5.0523 10.27154       6.859215  
1 1 1 13  -4  17 o 78.680  2.8242 59852.82   4284.38   68087.21   6092.69   51797.88   6025.93   83.887  3.7705 73.116  4.2864 10.77122       5.708739  
1 1 1 13  -4  18 o 84.885  2.9402 69660.51   4812.57   76261.88   6830.44   63152.73   6781.84   88.780  3.9941 80.754  4.3649 8.026184       5.916493  
1 1 1 13  -4  19 o 52.133  2.4450 26301.06   2454.76   25453.43   3482.91   27137.72   3460.31   51.220  3.5429 52.904  3.4049 -1.684406      4.913834  
1 1 1 13  -4  20 o 29.983  2.2578 8729.85    1297.75   7516.40    1841.97   9925.88    1828.69   27.677  3.5261 31.921  3.0017 -4.244080      4.630744  
1 1 1 13  -4  21 f 60.563  2.5607 35481.10   2988.27   35872.58   4240.89   35095.06   4211.36   60.843  3.6257 60.177  3.6408 0.6662712      5.138207  
1 1 1 13  -3  0  f 190.609 7.3117 351337.41  26864.82  0.0000     0.0000    351337.41  26864.82  ?       ?      190.609 7.3117 0.000000       7.311681  
1 1 1 13  -3  1  f 111.988 4.9254 121333.40  10626.20  121333.40  10626.20  0.0000     0.0000    111.988 4.9254 ?       ?      0.000000       4.925396  
1 1 1 13  -3  2  o 211.126 5.6486 430716.91  23010.06  442288.50  32556.44  419167.09  32525.85  213.874 7.8958 208.192 8.1052 5.681229       11.31540  
1 1 1 13  -3  3  f 116.270 3.5580 130659.70  7979.82   134897.70  11298.15  126441.00  11272.25  118.092 4.9651 114.317 5.1189 3.774986       7.131282  
1 1 1 13  -3  4  o 53.690  2.4669 27893.53   2551.04   24852.08   3626.75   30871.96   3588.99   50.594  3.7382 56.447  3.3068 -5.852631      4.990938  
1 1 1 13  -3  5  o 264.377 9.7742 675834.88  49818.15  675834.88  49818.15  0.0000     0.0000    264.377 9.7742 ?       ?      0.000000       9.774225  
1 1 1 13  -3  6  o 153.652 4.3380 228151.41  12859.45  238098.91  18222.68  218283.50  18149.54  156.913 6.0246 150.222 6.2699 6.691330       8.695268  
1 1 1 13  -3  7  o 251.634 6.5955 611836.31  32023.71  605169.88  45335.70  618474.88  45241.17  250.168 9.4005 252.912 9.2784 -2.743423      13.20825  
1 1 1 13  -3  8  o 124.537 3.7234 149894.09  8945.04   144751.70  12697.98  154959.80  12602.96  122.318 5.3887 126.575 5.1666 -4.256912      7.465380  
1 1 1 13  -3  9  o 207.973 7.8808 418251.41  31595.34  0.0000     0.0000    418251.41  31595.34  ?       ?      207.973 7.8808 0.000000       7.880841  
1 1 1 13  -3  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  -3  11 o 87.801  4.2331 74611.81   7156.65   0.0000     0.0000    74611.81   7156.65   ?       ?      87.801  4.2331 0.000000       4.233130  
1 1 1 13  -3  12 o 83.766  2.9303 67836.77   4732.97   65819.07   6744.11   69794.93   6643.88   82.452  4.2497 84.921  4.0629 -2.469345      5.879425  
1 1 1 13  -3  13 o 159.381 4.6995 245500.20  14449.13  231301.50  21813.95  256599.80  19286.90  154.597 7.3272 162.900 6.1417 -8.302139      9.560823  
1 1 1 13  -3  14 o 85.536  2.9525 70731.02   4869.78   72730.18   6941.45   68793.47   6833.64   86.688  4.1584 84.301  4.2108 2.386902       5.918078  
1 1 1 13  -3  15 o 48.888  2.3945 23133.66   2253.87   23275.03   3229.70   22999.46   3146.83   48.975  3.4365 48.688  3.3675 0.2874031      4.811404  
1 1 1 13  -3  16 o 45.747  2.3544 20261.22   2073.00   24378.32   2971.73   16358.94   2893.17   50.151  3.0832 40.994  3.6940 9.157249       4.811651  
1 1 1 13  -3  17 o 58.632  2.5274 33256.10   2855.02   32175.56   4074.62   34298.24   4001.58   57.607  3.6818 59.496  3.4981 -1.888481      5.078626  
1 1 1 13  -3  18 o 89.115  3.0273 76771.34   5202.33   75172.18   7394.16   78338.91   7320.81   88.125  4.3582 89.973  4.2251 -1.847832      6.070038  
1 1 1 13  -3  19 o 68.229  2.6785 45020.75   3522.54   43667.23   5008.08   46346.06   4955.60   67.136  3.8792 69.180  3.7230 -2.043877      5.376675  
1 1 1 13  -3  20 o 39.804  2.3209 15350.45   1776.30   17447.19   2533.47   13323.09   2491.20   42.393  3.1163 36.977  3.5314 5.415905       4.709807  
1 1 1 13  -3  21 o 45.178  2.3732 19762.65   2063.34   21188.64   2944.47   18386.80   2892.24   46.729  3.2837 43.499  3.4717 3.230003       4.778692  
1 1 1 13  -2  0  o 200.565 7.6362 388989.09  29523.33  0.0000     0.0000    388989.09  29523.33  ?       ?      200.565 7.6362 0.000000       7.636166  
1 1 1 13  -2  1  o 62.552  2.5833 37846.23   3113.95   41858.74   4431.72   33933.30   4376.39   65.747  3.5030 59.155  3.8518 6.591846       5.206422  
1 1 1 13  -2  2  o 215.260 5.7421 447748.00  23849.21  465857.41  33752.77  429692.00  33703.05  219.503 7.9756 210.786 8.2956 8.716385       11.50766  
1 1 1 13  -2  3  o 88.509  3.0301 75733.47   5171.73   70545.38   7329.21   80878.49   7298.73   85.358  4.4617 91.426  4.1446 -6.068687      6.089638  
1 1 1 13  -2  4  o 73.865  3.9474 52834.30   5610.41   52834.30   5610.41   0.0000     0.0000    73.865  3.9474 ?       ?      0.000000       3.947357  
1 1 1 13  -2  5  o 175.662 4.8329 298183.91  16379.64  301527.00  23210.97  294867.59  23117.93  176.579 6.8193 174.613 6.8689 1.965698       9.679122  
1 1 1 13  -2  6  o 201.391 5.4258 391918.31  21083.15  377508.41  29862.16  406239.59  29770.20  197.570 7.8421 204.974 7.5334 -7.403442      10.87436  
1 1 1 13  -2  7  o 110.047 3.5158 117058.20  7462.29   116944.60  10558.93  117171.50  10547.63  109.937 4.9863 110.044 4.9760 -0.1072617     7.044433  
1 1 1 13  -2  8  o 144.352 4.1414 201373.80  11533.21  201529.09  16362.55  201220.50  16258.77  144.347 5.8820 144.238 5.8490 0.1093903      8.295073  
1 1 1 13  -2  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  -2  10 o 176.806 4.8685 302079.09  16607.71  291781.09  23547.93  312270.91  23426.23  173.689 7.0348 179.704 6.7622 -6.015213      9.757849  
1 1 1 13  -2  11 o 136.877 3.9877 181063.91  10529.87  176219.80  14959.13  185821.30  14824.75  134.969 5.7523 138.612 5.5493 -3.642990      7.992698  
1 1 1 13  -2  12 o 67.865  2.6676 44541.07   3489.43   47815.52   4996.70   41423.99   4875.15   70.272  3.6949 65.383  3.8784 4.889671       5.356658  
1 1 1 13  -2  13 o 124.201 3.7130 149086.50  8896.00   150477.20  12662.53  147731.00  12500.73  124.724 5.2689 123.579 5.2499 1.144592       7.437949  
1 1 1 13  -2  14 o 84.903  2.9506 69690.65   4830.67   69988.91   6906.15   69404.93   6759.42   85.032  4.2187 84.679  4.1460 0.3527756      5.914976  
1 1 1 13  -2  15 o 80.766  2.8650 63067.32   4461.61   71014.30   6388.10   55499.00   6234.05   85.670  3.8711 75.692  4.2822 9.978470       5.772582  
1 1 1 13  -2  16 o 84.800  2.9359 69520.73   4800.82   78291.68   6866.86   61134.74   6714.48   89.957  3.9624 79.448  4.3934 10.50977       5.916262  
1 1 1 13  -2  17 o 8.5895  2.6161 713.861    472.951   769.541    707.652   668.913    635.810   9.3841  3.2280 8.8099  3.0583 0.5742121      4.446700  
1 1 1 13  -2  18 o 99.106  3.2200 94942.51   6154.82   95732.41   8765.12   94174.17   8644.59   99.465  4.5753 98.652  4.5497 0.8133545      6.452383  
1 1 1 13  -2  19 o 61.281  2.5839 36326.54   3051.06   36780.09   4359.04   35890.93   4271.98   61.607  3.6806 60.857  3.6517 0.7501907      5.184693  
1 1 1 13  -2  20 o 59.472  2.5549 34215.68   2927.52   37859.48   4188.67   30735.98   4093.27   62.519  3.4830 56.292  3.7873 6.227856       5.145390  
1 1 1 13  -1  0  o 148.076 4.2265 211895.50  12074.02  199748.20  17116.80  223925.59  17033.99  143.694 6.1826 152.172 5.8070 -8.478012      8.482046  
1 1 1 13  -1  1  f 267.387 9.8796 691311.62  50928.53  691311.62  50928.53  0.0000     0.0000    267.387 9.8796 ?       ?      0.000000       9.879570  
1 1 1 13  -1  2  f 107.391 3.3852 111472.90  7011.92   101040.70  9943.09   121793.80  9889.84   102.169 5.0550 112.215 4.5732 -10.04681      6.816704  
1 1 1 13  -1  3  o 53.454  3.5324 27711.43   3626.09   27711.43   3626.09   0.0000     0.0000    53.454  3.5324 ?       ?      0.000000       3.532374  
1 1 1 13  -1  4  o 111.507 3.4631 120177.10  7448.58   123768.20  10571.55  116636.80  10496.61  113.111 4.8508 109.793 4.9633 3.318222       6.940066  
1 1 1 13  -1  5  o 151.699 4.3011 222388.30  12587.93  229109.91  17858.32  215750.91  17746.25  153.918 6.0195 149.350 6.1660 4.567795       8.617077  
1 1 1 13  -1  6  o 67.478  2.4385 44023.76   3172.52   42029.93   4159.56   46796.68   4905.37   65.893  3.2790 69.519  3.6667 -3.625664      4.918999  
1 1 1 13  -1  7  o 55.171  3.5778 29515.36   3791.44   29515.36   3791.44   0.0000     0.0000    55.171  3.5778 ?       ?      0.000000       3.577752  
1 1 1 13  -1  8  o 140.841 5.7416 191857.09  15583.99  0.0000     0.0000    191857.09  15583.99  ?       ?      140.841 5.7416 0.000000       5.741586  
1 1 1 13  -1  9  o 75.757  2.8058 55492.75   4097.90   53162.84   5839.75   57753.07   5751.87   74.087  4.0975 77.240  3.8683 -3.153435      5.634997  
1 1 1 13  -1  10 o 94.916  3.1418 87087.86   5751.18   88132.60   8188.26   86070.68   8079.61   95.432  4.4552 94.307  4.4488 1.125122       6.296066  
1 1 1 13  -1  11 o 127.804 3.7862 157860.41  9334.64   166916.70  13277.01  149008.09  13126.63  131.372 5.2437 124.103 5.4906 7.269951       7.592317  
1 1 1 13  -1  12 o 15.001  2.4063 2227.63    673.536   3311.42    1010.03   1359.74    903.843   18.286  2.9614 11.859  3.6174 6.426812       4.674977  
1 1 1 13  -1  13 o 130.243 3.8346 163939.00  9634.55   171017.30  13725.24  157063.20  13527.54  132.975 5.3556 127.418 5.5104 5.556206       7.684251  
1 1 1 13  -1  14 o 56.309  2.5076 30676.96   2720.08   30553.59   3921.58   30791.35   3776.09   56.133  3.6371 56.362  3.4862 -0.2284393     5.038094  
1 1 1 13  -1  15 o 53.040  2.4506 27223.05   2503.41   33074.21   3619.74   21858.42   3465.98   58.437  3.2199 47.425  3.8165 11.01179       4.993359  
1 1 1 13  -1  16 o 39.052  2.3174 14777.64   1739.84   15686.45   2518.78   13948.33   2406.09   40.172  3.2751 37.861  3.3244 2.310925       4.666663  
1 1 1 13  -1  17 o 34.019  2.2966 11225.89   1499.99   10626.12   2167.44   11777.19   2078.00   32.993  3.4528 34.784  3.1268 -1.790462      4.658145  
1 1 1 13  -1  18 o 108.081 3.3904 112908.80  7067.96   123177.80  10083.13  102988.60  9910.33   112.850 4.6365 103.154 4.9895 9.695335       6.811228  
1 1 1 13  -1  19 f 22.828  2.3909 5087.25    1038.44   4219.50    1480.72   5927.12    1456.73   20.568  3.8697 24.576  3.1410 -4.007385      4.984007  
1 1 1 13  -1  20 o 24.695  2.3818 5943.58    1121.84   5589.37    1607.26   6280.09    1566.57   23.790  3.6117 25.290  3.2850 -1.500586      4.882192  
1 1 1 13  0   0  o 45.570  2.3708 20106.38   2079.23   17501.70   2961.92   22636.98   2919.50   42.417  3.6513 48.316  3.1460 -5.899250      4.819679  
1 1 1 13  0   1  o 227.591 6.0246 500511.31  26456.52  510484.31  37470.78  490597.31  37359.82  229.772 8.4588 225.240 8.6046 4.531815       12.06604  
1 1 1 13  0   2  o 76.620  2.8219 56763.71   4168.35   48619.15   5922.02   64760.93   5868.22   70.825  4.3507 81.810  3.7240 -10.98525      5.726818  
1 1 1 13  0   3  o 121.163 3.6690 141885.59  8575.24   124970.60  12147.44  158688.50  12107.11  113.628 5.5525 128.102 4.9030 -14.47350      7.407351  
1 1 1 13  0   4  f 112.885 3.5303 123168.50  7686.69   138439.00  10739.19  107127.00  11006.99  119.647 4.6566 105.189 5.4368 14.45773       7.158431  
1 1 1 13  0   5  o 174.785 4.8303 295214.31  16288.95  277388.00  23098.02  312850.59  22974.57  169.342 7.0785 179.876 6.6250 -10.53435      9.695116  
1 1 1 13  0   6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  0   7  o 194.917 5.2835 367128.09  19870.28  356556.91  28177.11  377585.50  28025.15  192.010 7.6139 197.609 7.3565 -5.599335      10.58720  
1 1 1 13  0   8  o 64.141  2.6238 39791.95   3243.21   40311.68   4640.38   39295.62   4534.64   64.504  3.7411 63.685  3.7030 0.8186417      5.263858  
1 1 1 13  0   9  o 162.207 4.5402 254261.30  14208.34  252857.50  20166.47  255645.00  20021.58  161.693 6.4712 162.586 6.3890 -0.8934631     9.093736  
1 1 1 13  0   10 o 88.298  3.0303 75371.62   5159.67   69754.37   7356.11   80811.53   7239.06   84.874  4.5040 91.390  4.1121 -6.515678      6.098853  
1 1 1 13  0   11 o 77.791  2.8366 58510.55   4254.33   60877.98   6087.15   56249.86   5948.32   79.302  3.9875 76.216  4.0559 3.085487       5.687710  
1 1 1 13  0   12 o 101.641 3.2570 99858.18   6385.02   108271.40  9123.20   91780.91   8939.17   105.796 4.4754 97.377  4.7680 8.418922       6.539315  
1 1 1 13  0   13 o 44.009  2.3519 18754.77   1991.65   22427.29   2881.25   15394.28   2756.13   48.092  3.1191 39.763  3.6291 8.329536       4.785288  
1 1 1 13  0   14 o 24.318  2.2512 5759.24    1045.24   7682.77    1530.08   4076.20    1431.24   28.061  2.8635 20.216  3.8056 7.845499       4.762580  
1 1 1 13  0   15 o 116.459 3.5373 131082.09  7946.42   146685.00  11363.65  116151.10  11116.31  123.159 4.7869 109.549 5.2698 13.60936       7.119352  
1 1 1 13  0   16 o 30.938  2.2659 9291.81    1344.42   12485.23   1959.28   6450.32    1848.17   35.845  2.8539 25.559  3.8649 10.28618       4.804398  
1 1 1 13  0   17 o 103.130 3.2970 102804.30  6558.06   110024.20  9379.10   95897.74   9173.31   106.646 4.5645 99.541  4.7859 7.105324       6.613594  
1 1 1 13  0   18 o 52.347  2.4805 26519.32   2500.53   29694.33   3595.57   23545.43   3479.83   55.351  3.3798 49.243  3.6860 6.108925       5.000903  
1 1 1 13  0   19 o 52.239  2.4957 26410.76   2510.49   26418.21   3612.12   26403.80   3491.68   52.182  3.6066 52.175  3.4853 0.6053925E-02  5.015428  
1 1 1 13  1   0  o 99.877  3.2165 96422.23   6196.04   107742.60  8818.39   85384.27   8707.71   105.543 4.3357 93.911  4.8174 11.63115       6.481137  
1 1 1 13  1   1  o 71.338  2.7286 49213.09   3752.19   42899.75   5343.77   55352.88   5269.80   66.523  4.1807 75.626  3.6187 -9.103470      5.529302  
1 1 1 13  1   2  o 295.942 7.6527 846259.00  43700.45  851497.62  61848.22  841036.19  61755.42  296.759 10.810 294.926 10.861 1.832916       15.32374  
1 1 1 13  1   3  o 74.312  2.7872 53398.45   3992.87   53353.23   5668.25   53442.98   5625.53   74.227  3.9686 74.291  3.9350 -0.6436920E-01 5.588778  
1 1 1 13  1   4  o 128.395 5.4196 159467.00  13408.09  159467.00  13408.09  0.0000     0.0000    128.395 5.4196 ?       ?      0.000000       5.419583  
1 1 1 13  1   5  o 230.083 8.6144 511888.81  38209.63  0.0000     0.0000    511888.81  38209.63  ?       ?      230.083 8.6144 0.000000       8.614438  
1 1 1 13  1   6  o 185.224 5.0426 331525.50  18020.91  354217.31  25560.72  309099.19  25410.78  191.404 6.9264 178.764 7.3764 12.64009       10.11861  
1 1 1 13  1   7  o 95.533  3.1718 88224.31   5843.69   78805.73   8332.51   97340.38   8197.60   90.212  4.8001 100.313 4.2411 -10.10121      6.405279  
1 1 1 13  1   8  o 64.265  2.6299 39946.00   3256.99   40612.54   4670.38   39314.95   4544.35   64.744  3.7513 63.701  3.7101 1.043812       5.276081  
1 1 1 13  1   9  o 181.741 4.9730 319177.81  17438.00  328310.09  24752.43  310179.09  24570.69  184.260 6.9685 179.087 7.1185 5.173538       9.961600  
1 1 1 13  1   10 o 98.603  3.2187 93982.07   6120.98   94083.55   8735.74   93884.20   8579.13   98.602  4.6003 98.501  4.5220 0.1011200      6.450690  
1 1 1 13  1   11 o 158.232 4.4535 241954.09  13595.39  240887.80  19330.95  242997.70  19124.30  157.818 6.3556 158.512 6.2596 -0.6945801     8.920568  
1 1 1 13  1   12 o 77.052  2.8185 57405.20   4186.94   61494.62   6012.56   53555.14   5833.94   79.707  3.9180 74.362  4.0780 5.345093       5.655192  
1 1 1 13  1   13 o 74.885  2.7698 54223.20   3998.70   64772.73   5754.56   44373.35   5560.46   81.821  3.6510 67.654  4.2778 14.16670       5.623974  
1 1 1 13  1   14 o 72.237  2.7282 50458.85   3799.18   57878.67   5475.16   43568.85   5276.06   77.334  3.6766 67.047  4.0943 10.28667       5.502743  
1 1 1 13  1   15 o 44.260  2.3732 18970.18   2021.12   16910.27   2931.19   20837.23   2790.59   41.686  3.6787 46.348  3.1362 -4.661636      4.834126  
1 1 1 13  1   16 o 110.207 3.4382 117392.10  7308.71   120138.00  10452.52  114765.20  10223.45  111.436 4.8687 108.911 4.8730 2.525406       6.888447  
1 1 1 13  1   17 o 50.983  2.4770 25157.64   2431.54   26029.05   3517.70   24360.32   3364.83   51.799  3.5377 50.105  3.4993 1.693230       4.976041  
1 1 1 13  1   18 o 50.141  2.4536 24335.07   2368.70   29757.53   3419.28   19331.73   3284.48   55.421  3.2084 44.578  3.8530 10.84283       5.013934  
1 1 1 13  1   19 o 13.667  2.7420 1868.48    698.545   1287.21    985.395   2455.67    990.406   11.748  3.8046 15.647  3.3768 -3.898702      5.086998  
1 1 1 13  2   0  o 73.090  2.7486 51657.46   3872.86   57869.18   5500.16   45549.02   5454.24   77.327  3.6938 68.557  4.1389 8.769928       5.547479  
1 1 1 13  2   1  o 223.219 5.9073 481467.81  25443.20  534666.12  36031.93  428562.50  35932.52  235.176 7.9449 210.486 8.8595 24.69058       11.90006  
1 1 1 13  2   2  o 157.957 4.4548 241115.41  13575.75  215554.50  19235.64  266482.50  19162.60  149.260 6.6902 166.017 5.9867 -16.75711      8.977685  
1 1 1 13  2   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  2   4  o 186.014 7.1823 334609.59  25752.70  0.0000     0.0000    334609.59  25752.70  ?       ?      186.014 7.1823 0.000000       7.182308  
1 1 1 13  2   5  o 123.031 3.6999 146292.41  8780.90   147930.50  12479.02  144685.91  12358.00  123.663 5.2372 122.297 5.2446 1.366493       7.411743  
1 1 1 13  2   6  o 114.406 3.5198 126504.60  7767.47   133378.59  11050.85  119792.40  10920.03  117.427 4.8837 111.265 5.0955 6.161652       7.057952  
1 1 1 13  2   7  o 54.534  2.4996 28777.43   2625.48   28402.57   3761.22   29133.66   3666.55   54.114  3.6199 54.818  3.4814 -0.7040749     5.022323  
1 1 1 13  2   8  o 54.237  2.4959 28464.57   2607.29   26864.87   3746.42   29967.08   3630.82   52.616  3.7108 55.605  3.3973 -2.989258      5.031092  
1 1 1 13  2   9  o 10.717  2.6254 1153.42    539.002   1111.98    800.905   1187.72    728.726   10.826  3.4221 11.001  3.2233 -0.1749868     4.701117  
1 1 1 13  2   10 o 58.305  2.5572 32889.07   2872.37   31236.51   4136.71   34427.62   3991.47   56.749  3.7964 59.609  3.4825 -2.859798      5.151689  
1 1 1 13  2   11 o 78.986  2.8634 60320.64   4360.56   61307.54   6264.27   59392.89   6073.68   79.576  4.0899 78.324  4.0289 1.252625       5.741067  
1 1 1 13  2   12 o 164.835 4.5686 262561.91  14529.36  287150.69  20684.25  238612.20  20413.66  172.334 6.2252 157.053 6.7462 15.28143       9.179546  
1 1 1 13  2   13 o 92.346  3.0772 82435.80   5480.10   93418.80   7872.98   72113.07   7632.67   98.272  4.1578 86.296  4.5965 11.97555       6.197967  
1 1 1 13  2   14 o 20.898  2.2764 4267.21    903.894   3035.76    1323.73   5343.02    1237.25   17.384  4.0228 23.356  2.7987 -5.972355      4.900536  
1 1 1 13  2   15 o 86.364  2.9908 72109.04   4980.81   73688.55   7167.36   70633.82   6926.67   87.253  4.2664 85.424  4.2117 1.829361       5.995078  
1 1 1 13  2   16 o 30.145  2.3278 8827.07    1344.66   7894.46    1947.13   9677.34    1859.18   28.361  3.6388 31.506  3.0956 -3.144897      4.777341  
1 1 1 13  2   17 o 30.790  2.3463 9207.40    1384.65   9016.64    2021.85   9375.89    1900.17   30.355  3.5138 30.994  3.2216 -0.6384583     4.767073  
1 1 1 13  2   18 o 71.794  2.7726 49845.58   3836.97   49034.40   5528.29   50599.54   5329.74   71.146  4.0402 72.288  3.8315 -1.141510      5.568042  
1 1 1 13  3   0  o 50.137  2.4236 24329.17   2339.70   24116.73   3325.22   24537.48   3292.69   49.855  3.4755 50.294  3.4102 -0.4395676     4.869102  
1 1 1 13  3   1  o 98.655  4.5603 94182.18   8664.98   94182.18   8664.98   0.0000     0.0000    98.655  4.5603 ?       ?      0.000000       4.560299  
1 1 1 13  3   2  o 78.896  4.0421 60261.99   6138.20   0.0000     0.0000    60261.99   6138.20   ?       ?      78.896  4.0421 0.000000       4.042117  
1 1 1 13  3   3  o 99.769  3.2472 96217.53   6248.25   87549.20   8845.10   104851.70  8827.64   95.097  4.8321 104.112 4.4004 -9.014992      6.535489  
1 1 1 13  3   4  o 142.368 4.1145 195878.20  11300.64  188019.70  16014.03  203673.20  15949.20  139.414 5.9617 145.122 5.7019 -5.708054      8.249485  
1 1 1 13  3   5  o 137.995 4.0174 184032.50  10694.90  179923.41  15186.46  188075.50  15064.01  136.381 5.7791 139.449 5.6051 -3.067917      8.050744  
1 1 1 13  3   6  o 77.989  2.8468 58808.50   4280.47   60249.08   6108.04   57418.25   6000.40   78.888  4.0225 77.006  4.0491 1.881920       5.707487  
1 1 1 13  3   7  o 49.312  2.4402 23538.09   2316.64   22472.70   3326.36   24541.59   3228.28   48.107  3.6066 50.303  3.3421 -2.195866      4.917043  
1 1 1 13  3   8  o 90.751  3.0723 79616.30   5376.80   79536.09   7679.95   79693.41   7530.14   90.651  4.4000 90.745  4.3092 -0.9417725E-01 6.158677  
1 1 1 13  3   9  o 83.570  2.9456 67521.38   4746.50   68584.60   6789.48   66505.02   6638.20   84.174  4.1898 82.886  4.1604 1.287674       5.904522  
1 1 1 13  3   10 o 117.283 3.5852 132944.91  8110.88   134129.80  11571.30  131800.41  11372.31  117.749 5.1007 116.722 5.0571 1.026978       7.182686  
1 1 1 13  3   11 o 70.385  2.7295 47908.69   3703.20   45245.52   5332.91   50388.75   5146.30   68.332  4.0595 72.143  3.7062 -3.811264      5.496864  
1 1 1 13  3   12 o 107.020 3.3639 110703.60  6943.92   119937.90  9947.91   101928.90  9697.25   111.353 4.6361 102.625 4.9071 8.728195       6.750781  
1 1 1 13  3   13 f 53.519  2.4670 27716.84   2543.00   31756.88   3696.96   24088.54   3503.51   57.250  3.3586 49.812  3.6677 7.437984       4.973157  
1 1 1 13  3   14 o 87.032  2.9897 73226.31   5017.46   79710.01   7237.18   67225.77   6962.31   90.762  4.1398 83.326  4.3416 7.436485       5.998917  
1 1 1 13  3   15 o 66.515  2.6800 42789.60   3435.53   41980.66   4971.38   43529.07   4753.11   65.819  3.9289 67.040  3.6854 -1.220909      5.386928  
1 1 1 13  3   16 o 62.401  2.6202 37666.10   3150.53   41518.13   4567.01   34168.54   4351.81   65.472  3.6262 59.363  3.8162 6.108479       5.264251  
1 1 1 13  3   17 o 48.988  2.4733 23231.64   2332.32   22505.84   3369.92   23898.95   3231.26   48.139  3.6521 49.634  3.3914 -1.494358      4.983914  
1 1 1 13  4   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  4   1  o 143.406 5.8282 198906.59  16107.41  0.0000     0.0000    198906.59  16107.41  ?       ?      143.406 5.8282 0.000000       5.828213  
1 1 1 13  4   2  o 116.765 3.5725 131775.09  8046.46   120964.60  11404.63  142490.50  11354.37  111.800 5.2972 121.380 4.8536 -9.579582      7.184544  
1 1 1 13  4   3  f 41.808  2.3780 16932.32   1912.08   17647.21   2693.21   16205.76   2715.11   42.623  3.2975 40.819  3.4773 1.803612       4.792209  
1 1 1 13  4   4  o 47.974  2.4338 22280.95   2247.55   19168.62   3191.42   25343.45   3165.76   44.396  3.7575 51.130  3.2225 -6.733379      4.950098  
1 1 1 13  4   5  f 79.606  2.8752 61270.91   4412.92   57304.62   6280.38   65138.83   6202.00   76.919  4.2443 82.040  3.9259 -5.120369      5.781610  
1 1 1 13  4   6  o 50.236  2.4485 24426.07   2368.25   23339.87   3391.09   25460.21   3308.84   49.032  3.6065 51.239  3.3624 -2.206913      4.930778  
1 1 1 13  4   7  o 74.398  2.7871 53521.31   3997.29   52640.70   5712.93   54365.92   5594.97   73.725  4.0278 74.935  3.8794 -1.209755      5.592237  
1 1 1 13  4   8  o 98.015  3.2005 92863.09   6049.98   96965.19   8635.63   88908.93   8478.48   100.109 4.4781 95.846  4.5939 4.263077       6.415361  
1 1 1 13  4   9  o 54.624  2.4978 28871.45   2627.98   30285.17   3778.56   27546.90   3657.44   55.893  3.5184 53.292  3.5744 2.600891       5.015553  
1 1 1 13  4   10 o 41.785  2.3510 16912.44   1889.45   15877.55   2727.18   17867.75   2620.21   40.396  3.5313 42.898  3.1855 -2.502342      4.755741  
1 1 1 13  4   11 o 135.775 3.9469 178158.59  10338.25  191388.41  14745.48  165368.00  14498.64  140.680 5.4377 130.739 5.7565 9.941437       7.918692  
1 1 1 13  4   12 o 47.126  2.4059 21500.99   2182.39   21352.54   3169.67   21634.79   3009.30   46.892  3.5259 47.218  3.3213 -0.3254776     4.843910  
1 1 1 13  4   13 o 43.485  2.3613 18313.32   1975.58   18261.54   2885.69   18358.99   2710.34   43.349  3.4761 43.482  3.2511 -0.1336594     4.759552  
1 1 1 13  4   14 o 41.292  2.3785 16518.72   1888.70   14013.08   2755.77   18738.21   2593.64   37.903  3.8167 43.944  3.0756 -6.041122      4.901653  
1 1 1 13  4   15 f 59.522  2.5873 34275.15   2967.03   35737.20   4300.04   32946.48   4099.19   60.724  3.6841 58.298  3.6594 2.426704       5.192672  
1 1 1 13  4   16 o 30.351  2.3316 8947.23    1356.15   9046.83    1982.98   8859.71    1858.81   30.416  3.4360 30.116  3.2473 0.2993183      4.727680  
1 1 1 13  5   0  o 142.889 4.1108 197314.30  11332.04  196912.50  16027.30  197715.91  16024.54  142.684 5.8287 142.976 5.8157 -0.2917938     8.233829  
1 1 1 13  5   1  o 124.123 3.7133 148899.20  8890.94   147710.30  12593.66  150080.70  12553.82  123.568 5.2896 124.560 5.2304 -0.9918823     7.438848  
1 1 1 13  5   2  o 94.023  3.1270 85457.88   5670.03   81718.88   8034.87   89166.84   8002.51   91.882  4.5422 95.998  4.3277 -4.115547      6.273774  
1 1 1 13  5   3  o 204.062 5.4897 402382.00  21614.68  391207.00  30570.90  413552.50  30564.64  201.127 7.8859 206.808 7.6661 -5.681229      10.99802  
1 1 1 13  5   4  o 98.245  3.2110 93299.70   6084.02   87959.46   8617.90   98605.88   8590.39   95.327  4.6956 100.957 4.4167 -5.630135      6.446424  
1 1 1 13  5   5  o 32.227  2.3075 10080.10   1426.65   10931.79   2033.22   9254.12    2002.30   33.496  3.1812 30.767  3.4280 2.728954       4.676702  
1 1 1 13  5   6  o 86.221  2.9818 71868.80   4957.57   72521.55   7052.18   71231.06   6970.65   86.560  4.2315 85.785  4.2205 0.7749100      5.976519  
1 1 1 13  5   7  o 87.680  3.0034 74321.04   5078.10   79560.00   7241.53   69252.23   7122.97   90.676  4.1463 84.574  4.3760 6.102417       6.028325  
1 1 1 13  5   8  o 61.945  2.5908 37116.70   3092.45   35890.25   4426.05   38286.44   4322.54   60.848  3.7852 62.867  3.5750 -2.018353      5.206628  
1 1 1 13  5   9  o 143.979 4.1472 200334.20  11519.38  193624.50  16372.99  206910.91  16209.97  141.478 6.0062 146.270 5.7497 -4.792328      8.314617  
1 1 1 13  5   10 o 85.627  2.9700 70882.97   4903.85   73080.55   7021.21   68789.99   6852.05   86.895  4.1964 84.298  4.2224 2.596817       5.952975  
1 1 1 13  5   11 o 60.806  2.5693 35765.74   3010.28   35508.95   4341.16   36003.58   4177.88   60.526  3.7321 60.958  3.5645 -0.4317207     5.160777  
1 1 1 13  5   12 o 35.464  2.3077 12196.10   1571.96   11234.16   2276.53   13072.73   2173.25   33.926  3.5260 36.664  3.0983 -2.737465      4.693815  
1 1 1 13  5   13 o 106.015 3.3532 108635.20  6856.64   110321.30  9832.60   107039.10  9566.38   106.781 4.7802 105.180 4.7216 1.600990       6.718939  
1 1 1 13  5   14 o 74.936  2.7957 54298.65   4038.77   56705.61   5815.43   52056.09   5613.30   76.531  3.9481 73.316  3.9794 3.215034       5.605656  
1 1 1 13  5   15 o 42.126  2.3931 17191.22   1938.93   18987.71   2819.34   15579.06   2670.80   44.219  3.3258 40.015  3.4910 4.204128       4.821668  
1 1 1 13  5   16 o 45.459  2.4140 20010.61   2111.69   24615.15   3076.76   15909.96   2903.53   50.389  3.1779 40.417  3.7632 9.972790       4.925514  
1 1 1 13  6   0  o 11.181  2.8825 1252.69    626.367   1500.30    849.282   957.363    927.512   12.296  3.4414 10.583  3.6927 1.712967       5.047668  
1 1 1 13  6   1  o 151.248 4.2870 221068.30  12509.21  233441.30  17698.67  208717.50  17682.73  155.373 5.9092 146.888 6.2478 8.484604       8.599608  
1 1 1 13  6   2  o 48.692  2.4247 22950.68   2272.89   18089.42   3207.21   27855.50   3221.54   43.107  3.8945 53.619  3.1246 -10.51215      4.993073  
1 1 1 13  6   3  o 76.036  2.8183 55903.13   4131.28   54021.70   5819.86   57814.14   5865.44   74.687  4.0501 77.277  3.9433 -2.590118      5.652661  
1 1 1 13  6   4  o 19.589  2.3962 3760.52    887.603   4757.04    1278.82   2834.22    1232.95   21.980  3.0986 16.797  3.8792 5.182613       4.964823  
1 1 1 13  6   5  o 57.896  2.5295 32428.00   2821.39   30398.07   4010.23   34417.58   3970.18   55.984  3.7305 59.602  3.4642 -3.617981      5.090852  
1 1 1 13  6   6  o 113.243 3.4909 123947.00  7625.36   128540.00  10821.59  119417.40  10746.58  115.274 4.8720 111.094 5.0220 4.180115       6.996919  
1 1 1 13  6   7  o 83.723  2.9257 67766.86   4723.25   76006.72   6729.02   59764.27   6631.43   88.633  3.9411 78.550  4.3890 10.08374       5.898733  
1 1 1 13  6   8  o 73.174  2.7512 51776.42   3880.97   54886.43   5531.26   48760.72   5446.75   75.297  3.8163 70.949  3.9913 4.347176       5.522151  
1 1 1 13  6   9  o 54.061  2.4715 28280.13   2573.49   30342.14   3676.92   26300.06   3603.11   55.952  3.4192 52.064  3.6058 3.887547       4.969143  
1 1 1 13  6   10 f 98.276  3.2025 93358.90   6069.95   88544.11   8658.83   98011.22   8511.47   95.644  4.7023 100.653 4.3893 -5.009148      6.432513  
1 1 1 13  6   11 o 75.069  2.7744 54489.96   4015.30   63373.76   5764.73   46118.50   5596.03   80.929  3.6983 68.980  4.2209 11.94809       5.611893  
1 1 1 13  6   12 o 52.032  2.4644 26201.18   2469.34   24473.61   3575.35   27776.85   3414.56   50.207  3.7137 53.531  3.3192 -3.324379      4.980873  
1 1 1 13  6   13 o 57.106  2.5138 31550.82   2765.57   36099.08   4004.26   27402.48   3824.17   61.048  3.4100 53.139  3.7505 7.908718       5.068949  
1 1 1 13  6   14 o 37.674  2.3538 13758.67   1703.98   13006.66   2468.17   14443.51   2355.37   36.530  3.5431 38.544  3.1929 -2.013508      4.769490  
1 1 1 13  6   15 o 13.118  2.7076 1723.28    663.183   1277.76    943.648   2158.08    932.222   11.644  3.7186 14.658  3.3646 -3.013323      5.014829  
1 1 1 13  7   0  o 83.605  2.9720 67578.85   4790.88   0.0000     0.0000    67578.85   4790.88   ?       ?      83.605  2.9720 0.000000       2.971981  
1 1 1 13  7   1  o 125.984 3.7463 153396.50  9104.70   154288.41  12871.61  152503.30  12880.37  126.295 5.2891 125.560 5.3240 0.7354736      7.504594  
1 1 1 13  7   2  o 47.005  2.4064 21391.05   2177.21   21765.92   3076.21   21014.80   3081.89   47.357  3.3859 46.523  3.4549 0.8336143      4.837418  
1 1 1 13  7   3  o 65.580  2.6391 41595.11   3335.59   33971.32   4686.65   49421.22   4748.42   59.170  4.1273 71.458  3.4511 -12.28791      5.379979  
1 1 1 13  7   4  o 64.656  2.6255 40432.92   3271.49   36820.64   4617.24   44074.62   4636.00   61.628  3.8995 67.466  3.5709 -5.838299      5.287456  
1 1 1 13  7   5  o 102.496 3.2723 101543.80  6468.98   104329.30  9159.93   98772.05   9137.15   103.844 4.5788 101.030 4.6959 2.814468       6.558739  
1 1 1 13  7   6  o 84.907  4.1682 69779.94   6813.88   0.0000     0.0000    69779.94   6813.88   ?       ?      84.907  4.1682 0.000000       4.168225  
1 1 1 13  7   7  o 63.668  2.5959 39206.65   3185.17   44267.88   4538.33   34293.54   4471.44   67.619  3.4871 59.466  3.9154 8.153091       5.243115  
1 1 1 13  7   8  o 40.154  2.3201 15620.64   1791.45   16601.06   2558.62   14677.83   2509.07   41.338  3.2307 38.841  3.3785 2.496296       4.674576  
1 1 1 13  7   9  o 71.701  2.7173 49713.84   3755.79   55026.95   5355.89   44573.31   5268.19   75.400  3.6894 67.822  4.0405 7.577881       5.471496  
1 1 1 13  7   10 o 106.345 3.3368 109310.30  6844.44   117449.90  9744.70   101385.00  9615.58   110.192 4.5892 102.352 4.8787 7.840538       6.697966  
1 1 1 13  7   11 o 51.719  2.4331 25886.05   2423.44   30462.51   3475.97   21557.42   3380.54   56.075  3.2234 47.101  3.7473 8.973854       4.942942  
1 1 1 13  7   12 o 13.250  2.5953 1754.17    640.310   2144.64    937.845   1413.22    876.349   14.611  3.3895 12.011  3.5389 2.600485       4.900243  
1 1 1 13  7   13 o 58.160  2.5198 32723.87   2823.52   34920.50   4051.62   30649.80   3936.97   60.034  3.5099 56.222  3.6457 3.812744       5.060685  
1 1 1 13  7   14 o 42.585  2.3593 17564.70   1932.75   17590.19   2768.36   17540.47   2699.59   42.546  3.3975 42.492  3.3160 0.5411911E-01  4.747512  
1 1 1 13  8   0  o 101.578 3.2991 99736.58   6463.22   0.0000     0.0000    99736.58   6463.22   ?       ?      101.578 3.2991 0.000000       3.299115  
1 1 1 13  8   1  o 59.065  2.5821 33750.66   2938.17   0.0000     0.0000    33750.66   2938.17   ?       ?      59.065  2.5821 0.000000       2.582091  
1 1 1 13  8   2  o 16.395  2.5589 2657.58    783.723   0.0000     0.0000    2657.58    783.723   ?       ?      16.395  2.5589 0.000000       2.558889  
1 1 1 13  8   3  o 199.271 7.6210 383991.50  29274.04  0.0000     0.0000    383991.50  29274.04  ?       ?      199.271 7.6210 0.000000       7.620975  
1 1 1 13  8   4  o 54.740  2.4781 28992.85   2612.85   29887.37   3688.86   28092.23   3701.42   55.527  3.4572 53.819  3.5817 1.708206       4.977967  
1 1 1 13  8   5  o 45.554  2.3646 20092.16   2073.18   23127.08   2937.77   17081.34   2926.09   48.839  3.1312 41.900  3.6526 6.939045       4.811008  
1 1 1 13  8   6  o 65.403  3.7115 41437.07   4668.66   0.0000     0.0000    41437.07   4668.66   ?       ?      65.403  3.7115 0.000000       3.711524  
1 1 1 13  8   7  o 14.120  2.3905 1978.60    628.635   1677.78    895.381   2271.02    882.801   12.966  3.4964 15.056  3.1380 -2.089813      4.698099  
1 1 1 13  8   8  o 81.063  2.8702 63531.29   4486.21   60020.31   6348.32   67033.73   6340.60   78.729  4.1905 83.226  3.9563 -4.496513      5.763010  
1 1 1 13  8   9  o 56.990  2.4961 31421.93   2740.58   29771.71   3887.71   33052.02   3863.94   55.406  3.6537 58.405  3.4410 -2.998173      5.018967  
1 1 1 13  8   10 o 80.255  2.8448 62271.35   4402.18   68466.31   6257.52   56201.08   6194.22   84.117  3.8623 76.174  4.2273 7.942871       5.726033  
1 1 1 13  8   11 o 109.403 3.3879 115684.90  7149.45   120588.10  10154.32  110864.70  10067.93  111.651 4.7199 107.040 4.8833 4.611732       6.791483  
1 1 1 13  8   12 o 57.978  2.5006 32518.97   2793.31   33489.93   3980.63   31577.02   3920.72   58.787  3.5224 57.074  3.5751 1.713078       5.018828  
1 1 1 13  8   13 o 49.660  2.4070 23868.94   2301.58   29770.88   3278.78   18135.71   3231.58   55.441  3.0744 43.160  3.9198 12.28054       4.981595  
1 1 1 13  9   0  o 111.116 3.4729 119337.80  7443.27   0.0000     0.0000    119337.80  7443.27   ?       ?      111.116 3.4729 0.000000       3.472887  
1 1 1 13  9   1  o 81.319  2.9167 63935.12   4573.11   0.0000     0.0000    63935.12   4573.11   ?       ?      81.319  2.9167 0.000000       2.916724  
1 1 1 13  9   2  o 84.856  2.9919 69615.63   4895.33   0.0000     0.0000    69615.63   4895.33   ?       ?      84.856  2.9919 0.000000       2.991913  
1 1 1 13  9   3  o 100.954 3.2957 98517.01   6416.85   0.0000     0.0000    98517.01   6416.85   ?       ?      100.954 3.2957 0.000000       3.295719  
1 1 1 13  9   4  o 67.938  2.7002 44638.85   3535.70   0.0000     0.0000    44638.85   3535.70   ?       ?      67.938  2.7002 0.000000       2.700214  
1 1 1 13  9   5  o 50.326  2.4580 24514.72   2381.77   0.0000     0.0000    24514.72   2381.77   ?       ?      50.326  2.4580 0.000000       2.458039  
1 1 1 13  9   6  o 12.553  2.5340 1576.61    593.115   0.0000     0.0000    1576.61    593.115   ?       ?      12.553  2.5340 0.000000       2.534045  
1 1 1 13  9   7  o 34.469  3.2379 11573.73   2130.11   0.0000     0.0000    11573.73   2130.11   ?       ?      34.469  3.2379 0.000000       3.237870  
1 1 1 13  9   8  o 67.364  2.6329 43884.74   3418.65   38961.95   4816.67   48881.94   4852.93   63.398  3.9537 71.061  3.5474 -7.663124      5.311903  
1 1 1 13  9   9  o 32.163  2.2445 10037.74   1385.39   9648.07    1958.43   10428.05   1960.05   31.440  3.2734 32.712  3.1412 -1.272352      4.536756  
1 1 1 13  9   10 o 70.270  2.6657 47749.42   3610.93   53308.14   5113.94   42222.39   5099.34   74.215  3.5786 66.004  4.0196 8.211540       5.381776  
1 1 1 13  9   11 o 13.966  2.5055 1941.06    650.959   2828.35    916.543   1037.91    924.702   16.874  2.9182 10.829  3.6909 6.044126       4.705213  
1 1 1 13  9   12 o 19.003  2.3346 3539.55    838.792   3535.42    1196.98   3543.53    1175.76   18.844  3.4148 18.875  3.3481 -0.3121185E-01 4.782308  
1 1 1 13  10  0  o 166.327 4.6287 267338.00  14853.63  0.0000     0.0000    267338.00  14853.63  ?       ?      166.327 4.6287 0.000000       4.628741  
1 1 1 13  10  1  o 109.030 3.4267 114901.00  7206.31   0.0000     0.0000    114901.00  7206.31   ?       ?      109.030 3.4267 0.000000       3.426691  
1 1 1 13  10  2  o 43.693  2.4050 18490.27   2021.54   0.0000     0.0000    18490.27   2021.54   ?       ?      43.693  2.4050 0.000000       2.405004  
1 1 1 13  10  3  o 39.489  2.3707 15111.55   1799.62   0.0000     0.0000    15111.55   1799.62   ?       ?      39.489  2.3707 0.000000       2.370727  
1 1 1 13  10  4  o 49.718  2.4563 23926.64   2351.10   0.0000     0.0000    23926.64   2351.10   ?       ?      49.718  2.4563 0.000000       2.456269  
1 1 1 13  10  5  o 46.321  2.4450 20776.08   2179.45   0.0000     0.0000    20776.08   2179.45   ?       ?      46.321  2.4450 0.000000       2.445007  
1 1 1 13  10  6  o 36.667  2.3638 13036.49   1664.93   0.0000     0.0000    13036.49   1664.93   ?       ?      36.667  2.3638 0.000000       2.363768  
1 1 1 13  10  7  o 59.782  2.5729 34573.23   2963.44   0.0000     0.0000    34573.23   2963.44   ?       ?      59.782  2.5729 0.000000       2.572861  
1 1 1 13  10  8  o 56.800  3.6830 31283.46   4018.24   0.0000     0.0000    31283.46   4018.24   ?       ?      56.800  3.6830 0.000000       3.683049  
1 1 1 13  10  9  o 17.736  3.6344 3149.43    1202.98   0.0000     0.0000    3149.43    1202.98   ?       ?      17.736  3.6344 0.000000       3.634354  
1 1 1 13  10  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  11  0  o 159.439 6.3415 245852.70  19487.15  0.0000     0.0000    245852.70  19487.15  ?       ?      159.439 6.3415 0.000000       6.341491  
1 1 1 13  11  1  o 105.854 3.3578 108305.90  6855.61   0.0000     0.0000    108305.90  6855.61   ?       ?      105.854 3.3578 0.000000       3.357829  
1 1 1 13  11  2  o 59.555  2.5918 34313.34   2973.81   0.0000     0.0000    34313.34   2973.81   ?       ?      59.555  2.5918 0.000000       2.591819  
1 1 1 13  11  3  o 60.276  2.5877 35147.43   3005.27   0.0000     0.0000    35147.43   3005.27   ?       ?      60.276  2.5877 0.000000       2.587736  
1 1 1 13  11  4  o 32.544  2.3247 10278.82   1451.40   0.0000     0.0000    10278.82   1451.40   ?       ?      32.544  2.3247 0.000000       2.324668  
1 1 1 13  11  5  o 16.218  2.6611 2606.58    804.615   0.0000     0.0000    2606.58    804.615   ?       ?      16.218  2.6611 0.000000       2.661137  
1 1 1 13  11  6  o 62.196  3.7511 37488.22   4484.57   0.0000     0.0000    37488.22   4484.57   ?       ?      62.196  3.7511 0.000000       3.751069  
1 1 1 13  11  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  11  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  11  9  o 34.715  3.1712 11734.17   2102.58   0.0000     0.0000    11734.17   2102.58   ?       ?      34.715  3.1712 0.000000       3.171166  
1 1 1 13  12  0  o 61.870  2.6202 37029.03   3123.68   0.0000     0.0000    37029.03   3123.68   ?       ?      61.870  2.6202 0.000000       2.620230  
1 1 1 13  12  1  o 63.584  2.6415 39106.43   3236.57   0.0000     0.0000    39106.43   3236.57   ?       ?      63.584  2.6415 0.000000       2.641508  
1 1 1 13  12  2  o 76.030  2.8447 55895.07   4169.48   0.0000     0.0000    55895.07   4169.48   ?       ?      76.030  2.8447 0.000000       2.844692  
1 1 1 13  12  3  o 78.601  2.8715 59736.43   4351.48   0.0000     0.0000    59736.43   4351.48   ?       ?      78.601  2.8715 0.000000       2.871494  
1 1 1 13  12  4  o 43.087  2.4043 17981.78   1992.65   0.0000     0.0000    17981.78   1992.65   ?       ?      43.087  2.4043 0.000000       2.404283  
1 1 1 13  12  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  12  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  12  7  o 42.218  3.2755 17314.16   2649.74   0.0000     0.0000    17314.16   2649.74   ?       ?      42.218  3.2755 0.000000       3.275548  
1 1 1 13  12  8  o 17.420  2.3771 2984.49    778.859   0.0000     0.0000    2984.49    778.859   ?       ?      17.420  2.3771 0.000000       2.377140  
1 1 1 13  13  0  o 62.830  2.6242 38184.91   3177.20   0.0000     0.0000    38184.91   3177.20   ?       ?      62.830  2.6242 0.000000       2.624247  
1 1 1 13  13  1  o 39.095  2.4140 14814.47   1813.71   0.0000     0.0000    14814.47   1813.71   ?       ?      39.095  2.4140 0.000000       2.414047  
1 1 1 13  13  2  o 108.518 3.4148 113824.30  7147.54   0.0000     0.0000    113824.30  7147.54   ?       ?      108.518 3.4148 0.000000       3.414796  
1 1 1 13  13  3  o 8.4303  2.9376 608.781    586.888   0.0000     0.0000    608.781    586.888   ?       ?      8.4303  2.9376 0.000000       2.937621  
1 1 1 13  13  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  13  5  o 51.423  3.4397 25648.28   3396.32   0.0000     0.0000    25648.28   3396.32   ?       ?      51.423  3.4397 0.000000       3.439721  
1 1 1 13  13  6  o 50.901  2.4429 25075.73   2394.37   0.0000     0.0000    25075.73   2394.37   ?       ?      50.901  2.4429 0.000000       2.442892  
1 1 1 13  13  7  o 13.416  2.6135 1797.98    652.770   0.0000     0.0000    1797.98    652.770   ?       ?      13.416  2.6135 0.000000       2.613509  
1 1 1 13  14  0  o 42.800  2.3731 17742.54   1953.78   0.0000     0.0000    17742.54   1953.78   ?       ?      42.800  2.3731 0.000000       2.373056  
1 1 1 13  14  1  o 39.820  2.4001 15366.78   1837.16   0.0000     0.0000    15366.78   1837.16   ?       ?      39.820  2.4001 0.000000       2.400121  
1 1 1 13  14  2  o 32.049  3.3202 10024.75   2025.30   0.0000     0.0000    10024.75   2025.30   ?       ?      32.049  3.3202 0.000000       3.320249  
1 1 1 13  14  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 13  14  4  o 30.914  3.2877 9332.30    1932.73   0.0000     0.0000    9332.30    1932.73   ?       ?      30.914  3.2877 0.000000       3.287719  
1 1 1 13  14  5  o 37.164  2.3079 13388.13   1648.26   0.0000     0.0000    13388.13   1648.26   ?       ?      37.164  2.3079 0.000000       2.307920  
1 1 1 13  15  0  o 61.442  2.5931 36517.91   3069.95   0.0000     0.0000    36517.91   3069.95   ?       ?      61.442  2.5931 0.000000       2.593056  
1 1 1 13  15  1  o 19.689  2.6085 3808.81    967.477   0.0000     0.0000    3808.81    967.477   ?       ?      19.689  2.6085 0.000000       2.608510  
1 1 1 13  15  2  o 31.518  3.3362 9699.93    1999.89   0.0000     0.0000    9699.93    1999.89   ?       ?      31.518  3.3362 0.000000       3.336151  
1 1 1 13  15  3  o 4.8310  2.2033 -304.0818  455.118   0.0000     0.0000    -304.0818  455.118   ?       ?      4.8310  2.2033 0.000000       2.203292  
1 1 1 13  16  0  f 26.472  2.3987 6822.18    1213.01   0.0000     0.0000    6822.18    1213.01   ?       ?      26.472  2.3987 0.000000       2.398741  
1 1 1 13  16  1  o 27.842  3.4202 7597.90    1800.38   0.0000     0.0000    7597.90    1800.38   ?       ?      27.842  3.4202 0.000000       3.420177  
1 1 1 13  16  2  o 25.310  3.4248 6298.48    1631.10   0.0000     0.0000    6298.48    1631.10   ?       ?      25.310  3.4248 0.000000       3.424838  
1 1 1 13  17  0  o 38.825  2.3902 14610.62   1783.51   0.0000     0.0000    14610.62   1783.51   ?       ?      38.825  2.3902 0.000000       2.390244  
1 1 1 14  -28 2  o 22.626  2.5847 5007.71    1109.15   5084.74    1662.84   4945.97    1488.71   22.619  3.9504 22.355  3.5683 0.2644215      5.323330  
1 1 1 14  -28 3  o 25.705  2.5254 6441.57    1237.45   7215.53    1837.61   5799.41    1673.86   27.098  3.6004 24.231  3.6937 2.867767       5.158097  
1 1 1 14  -28 4  o 26.567  2.5308 6877.12    1282.79   6083.02    1888.38   7557.56    1748.03   24.773  4.0898 27.778  3.3244 -3.005690      5.270492  
1 1 1 14  -28 5  o 27.394  2.4761 7305.26    1295.79   6094.90    1861.28   8443.61    1805.06   24.807  4.0228 29.394  3.2332 -4.586788      5.161079  
1 1 1 14  -28 6  o 47.498  2.5185 21846.03   2301.92   20399.80   3278.14   23252.82   3233.13   45.811  3.7378 48.952  3.4419 -3.140347      5.081139  
1 1 1 14  -28 7  o 11.448  3.3729 1284.06    796.076   1195.29    1091.26   1385.04    1163.89   11.678  4.0088 12.374  4.1410 -0.6957989     5.763559  
1 1 1 14  -28 8  o 39.249  2.4801 14934.25   1870.21   13608.36   2651.74   16246.52   2638.07   37.355  3.7254 40.880  3.3715 -3.524296      5.024482  
1 1 1 14  -28 9  o 9.8052  3.3467 849.246    760.284   1007.67    1048.22   673.389    1104.38   11.036  3.9193 10.299  3.9544 0.7369051      5.567618  
1 1 1 14  -28 10 o 46.734  2.5159 21150.44   2262.28   19712.04   3213.57   22563.66   3185.31   45.028  3.7289 48.217  3.4434 -3.189091      5.075644  
1 1 1 14  -28 11 o 16.432  3.3312 2702.22    1020.91   3211.84    1421.51   2159.35    1467.14   17.880  4.1903 14.980  4.6162 2.900200       6.234378  
1 1 1 14  -27 0  o 29.147  2.4264 8260.13    1353.42   7916.12    1975.55   8564.38    1857.92   28.394  3.6899 29.597  3.3069 -1.203461      4.954897  
1 1 1 14  -27 1  f 56.586  2.5820 30982.77   2814.20   31120.45   4034.21   30852.28   3927.69   56.649  3.7079 56.409  3.6246 0.2402458      5.185213  
1 1 1 14  -27 2  o 28.275  2.4581 7778.12    1328.94   9585.10    1979.99   6296.76    1792.73   31.331  3.3230 25.256  3.7926 6.074432       5.042389  
1 1 1 14  -27 3  o 23.186  3.5856 5313.38    1553.76   5313.38    1553.76   0.0000     0.0000    23.186  3.5856 ?       ?      0.000000       3.585581  
1 1 1 14  -27 4  o 14.352  2.8361 2059.12    758.220   2133.29    1091.98   1990.07    1053.62   14.600  3.8271 14.117  3.7867 0.4824915      5.383848  
1 1 1 14  -27 5  o 19.847  2.5533 3866.49    956.000   3800.99    1376.41   3927.54    1328.82   19.507  3.7902 19.862  3.5967 -0.3549480     5.225095  
1 1 1 14  -27 6  o 74.814  2.8397 54123.57   4095.36   50702.04   5833.79   57448.13   5750.54   72.341  4.1938 77.035  3.8778 -4.694115      5.711845  
1 1 1 14  -27 7  o 57.412  2.5982 31892.45   2873.23   30828.31   4088.38   32930.92   4038.78   56.377  3.7769 58.287  3.6056 -1.910046      5.221610  
1 1 1 14  -27 8  o 39.583  2.0907 15171.29   1592.54   13999.11   1973.21   17361.46   2697.20   37.979  2.7080 42.272  3.3309 -4.292160      4.292781  
1 1 1 14  -27 9  o 46.993  2.5097 21384.76   2269.42   18564.46   3220.16   24167.83   3198.84   43.677  3.8572 49.917  3.3374 -6.240067      5.100665  
1 1 1 14  -27 10 o 23.853  2.4529 5552.03    1113.82   6320.19    1771.69   5050.02    1432.26   25.312  3.7366 22.620  3.3824 2.691898       5.040094  
1 1 1 14  -27 11 o 10.860  3.5516 1091.11    857.595   1301.75    1285.42   922.135    1151.28   12.393  4.3455 11.073  4.0828 1.320507       5.962564  
1 1 1 14  -27 12 f 51.365  2.5721 25539.98   2543.30   26810.68   3656.79   24349.42   3539.61   52.568  3.6242 50.081  3.6856 2.487518       5.168988  
1 1 1 14  -27 13 o 37.002  2.2346 13268.63   1589.37   13636.68   2041.84   12702.76   2531.78   37.472  2.8427 36.082  3.6850 1.389660       4.654043  
1 1 1 14  -27 14 o 8.2029  3.3201 262.059    816.232   -171.4342  1052.70   915.540    1292.50   8.2493  3.5762 11.442  4.3048 -3.192317      5.596449  
1 1 1 14  -27 15 o 26.566  2.1123 6857.72    1074.76   5403.34    1325.07   9654.40    1837.48   23.466  2.9919 31.471  3.0619 -8.005693      4.281003  
1 1 1 14  -26 0  o 79.604  2.8899 61268.80   4435.25   68838.81   6372.85   54158.02   6176.53   84.343  3.9233 74.768  4.2957 9.574677       5.817631  
1 1 1 14  -26 1  o 34.073  2.3404 11263.38   1530.72   11653.99   2194.03   10892.94   2136.63   34.581  3.3263 33.419  3.3560 1.161972       4.725116  
1 1 1 14  -26 2  o 30.366  2.3447 8956.75    1364.33   8383.25    1953.15   9503.24    1906.59   29.253  3.5285 31.207  3.2093 -1.953857      4.769627  
1 1 1 14  -26 3  o 14.694  2.7869 2154.34    761.933   1616.57    1098.13   2653.57    1058.06   12.961  3.9936 16.268  3.4735 -3.306875      5.292869  
1 1 1 14  -26 4  o 21.217  2.4924 4406.92    1001.83   4074.82    1446.01   4713.48    1389.28   20.207  3.8458 21.834  3.4059 -1.626558      5.137195  
1 1 1 14  -26 5  o 68.552  2.7177 45448.52   3590.80   45069.66   5138.94   45809.96   5019.47   68.207  3.9179 68.773  3.7940 -0.5666656     5.453784  
1 1 1 14  -26 6  o 40.114  1.9136 15573.13   1478.19   16130.85   1815.12   14474.85   2547.14   40.807  2.3127 38.563  3.4569 2.243938       4.159153  
1 1 1 14  -26 7  o 73.417  2.8017 52122.00   3965.07   51744.27   5643.87   52490.14   5571.75   73.093  4.0136 73.624  3.9330 -0.5308456     5.619399  
1 1 1 14  -26 8  o 47.750  2.5000 22076.31   2297.36   20473.54   3268.05   23642.16   3230.20   45.896  3.7189 49.364  3.4093 -3.467930      5.045169  
1 1 1 14  -26 9  o 42.858  2.4772 17795.62   2041.61   16467.13   2902.33   19096.90   2872.45   41.131  3.6931 44.343  3.3797 -3.212231      5.006187  
1 1 1 14  -26 10 o 43.774  2.5005 18562.70   2105.04   17396.97   3011.42   19676.57   2943.68   42.282  3.7260 45.012  3.4117 -2.730118      5.052053  
1 1 1 14  -26 11 o 24.242  2.4559 5732.78    1133.91   5829.03    1850.83   5674.95    1434.68   24.236  4.1004 24.035  3.1679 0.2007828      5.181586  
1 1 1 14  -26 12 o 13.931  3.5526 1946.18    958.625   2248.03    1417.68   1691.90    1301.19   15.170  4.5092 13.478  4.3725 1.692200       6.280993  
1 1 1 14  -26 13 o 19.255  3.0569 3668.51    1098.75   3259.61    1627.03   4011.34    1489.77   18.035  4.6437 20.028  3.9918 -1.993587      6.123620  
1 1 1 14  -26 14 o 21.358  2.8028 4480.56    1128.21   3622.21    1603.04   5323.03    1588.14   18.988  4.4497 23.196  3.6670 -4.208067      5.765992  
1 1 1 14  -26 15 o 28.845  3.5074 8152.65    1913.69   8152.65    1913.69   0.0000     0.0000    28.845  3.5074 ?       ?      0.000000       3.507405  
1 1 1 14  -26 16 o 24.988  4.1515 6191.27    1933.15   0.0000     0.0000    6191.27    1933.15   ?       ?      24.988  4.1515 0.000000       4.151495  
1 1 1 14  -25 0  f 53.552  2.5108 27753.03   2589.44   26773.08   3715.69   28678.34   3610.62   52.527  3.6863 54.388  3.4554 -1.860928      5.052616  
1 1 1 14  -25 1  o 65.328  2.6622 41278.06   3351.67   38489.17   4788.66   43956.35   4692.74   63.011  3.9552 67.373  3.6200 -4.361977      5.361699  
1 1 1 14  -25 2  f 44.913  2.4145 19534.12   2086.58   20430.77   2992.95   18686.19   2910.52   45.872  3.4027 43.854  3.4648 2.018345       4.856211  
1 1 1 14  -25 3  o 83.581  2.9504 67538.41   4754.75   70846.00   6796.64   64368.09   6654.09   85.557  4.1257 81.536  4.2404 4.020683       5.916239  
1 1 1 14  -25 4  o 18.085  2.5979 3222.78    881.328   3409.60    1277.46   3053.09    1217.47   18.462  3.7118 17.449  3.7262 1.012238       5.259480  
1 1 1 14  -25 5  o 35.157  2.3708 11989.42   1600.26   10155.01   2300.57   13709.03   2227.42   32.210  3.7697 37.552  3.0990 -5.341953      4.879977  
1 1 1 14  -25 6  o 71.462  2.5713 49375.39   3542.83   52227.41   5428.71   47259.61   4675.81   73.444  3.8408 69.873  3.4760 3.571159       5.180213  
1 1 1 14  -25 7  o 47.743  2.4418 22067.39   2243.94   24360.68   3211.71   19880.33   3136.44   50.117  3.3374 45.230  3.6210 4.887085       4.924358  
1 1 1 14  -25 8  o 46.568  2.4851 20999.66   2226.85   17509.31   3171.30   24394.58   3127.64   42.402  3.9170 50.158  3.2463 -7.755566      5.087362  
1 1 1 14  -25 9  f 25.097  2.5860 6146.75    1235.46   7000.67    1756.85   5311.35    1737.71   26.699  3.4908 23.117  4.0393 3.581808       5.338675  
1 1 1 14  -25 10 o 23.264  2.7544 5299.33    1213.54   5650.68    1789.66   5000.27    1651.11   23.864  4.0264 22.425  3.9572 1.439125       5.645457  
1 1 1 14  -25 11 f 31.815  2.5515 9836.96    1554.58   11019.95   2266.75   8786.42    2136.08   33.596  3.5472 29.928  3.7800 3.667877       5.183769  
1 1 1 14  -25 12 o 40.019  2.4615 15522.72   1893.13   14232.76   2675.97   16815.23   2678.60   38.216  3.6709 41.595  3.3632 -3.378098      4.978631  
1 1 1 14  -25 13 o 21.302  4.0135 4526.30    1590.59   4526.30    1590.59   0.0000     0.0000    21.302  4.0135 ?       ?      0.000000       4.013521  
1 1 1 14  -25 14 o 46.694  3.5359 21173.92   3164.81   0.0000     0.0000    21173.92   3164.81   ?       ?      46.694  3.5359 0.000000       3.535896  
1 1 1 14  -25 15 o 8.0685  2.9166 517.589    583.273   712.245    883.697   367.324    776.421   9.7141  3.5778 8.3265  3.2818 1.387653       4.854979  
1 1 1 14  -25 16 o 38.911  2.3841 14674.42   1782.90   12188.94   2535.38   17105.81   2507.64   35.328  3.7746 41.974  3.1158 -6.645882      4.894430  
1 1 1 14  -25 17 o 15.831  2.7535 2490.22    811.263   2755.92    1146.03   2223.34    1148.57   16.569  3.6775 14.909  3.9331 1.660316       5.384569  
1 1 1 14  -25 18 o 31.506  1.9500 9621.55    1180.68   8322.40    1429.23   12413.31   2095.15   29.246  2.5561 35.723  3.0666 -6.476767      3.992207  
1 1 1 14  -24 0  o 67.367  2.6944 43892.29   3498.30   43211.97   4984.83   44552.52   4910.69   66.784  3.8817 67.822  3.7640 -1.038078      5.407002  
1 1 1 14  -24 1  o 58.090  2.5564 32646.99   2860.80   33700.05   4087.40   31635.73   4005.41   58.966  3.6066 57.122  3.6500 1.844284       5.131256  
1 1 1 14  -24 2  o 86.128  2.9949 71715.66   4973.94   74191.23   7094.88   69322.96   6975.09   87.554  4.2084 84.622  4.2820 2.931854       6.003849  
1 1 1 14  -24 3  o 56.649  2.5518 31050.59   2784.53   29241.83   3989.96   32767.97   3887.87   54.900  3.7865 58.150  3.4779 -3.250027      5.141344  
1 1 1 14  -24 4  o 83.599  2.9584 67569.28   4768.80   63570.94   6808.83   71419.08   6681.17   81.021  4.3677 85.907  4.0384 -4.885559      5.948583  
1 1 1 14  -24 5  o 93.263  3.1142 84082.30   5601.16   87988.52   7992.88   80313.06   7851.48   95.359  4.3517 91.090  4.4770 4.269234       6.243443  
1 1 1 14  -24 6  o 66.340  2.4749 42555.41   3165.24   49473.70   4936.40   37725.08   4124.77   71.489  3.5870 62.411  3.4355 9.078766       4.966806  
1 1 1 14  -24 7  o 43.859  2.4047 18630.31   2029.04   17577.05   2905.81   19632.53   2834.52   42.515  3.5721 44.971  3.2865 -2.455566      4.853926  
1 1 1 14  -24 8  o 58.862  2.5633 33519.47   2906.87   34913.88   4155.89   32183.81   4067.40   60.023  3.6018 57.615  3.6747 2.407902       5.145498  
1 1 1 14  -24 9  o 87.796  3.0356 74519.59   5139.28   70233.99   7325.60   78673.09   7211.81   85.168  4.4695 90.168  4.1527 -5.000114      6.100923  
1 1 1 14  -24 10 o 85.209  2.9880 70195.40   4909.43   76960.20   7013.91   63697.45   6874.17   89.182  4.0833 81.100  4.4056 8.082184       6.006836  
1 1 1 14  -24 11 o 42.771  3.6444 17792.33   2981.63   17792.33   2981.63   0.0000     0.0000    42.771  3.6444 ?       ?      0.000000       3.644438  
1 1 1 14  -24 12 o 56.568  3.6269 31026.18   3941.29   0.0000     0.0000    31026.18   3941.29   ?       ?      56.568  3.6269 0.000000       3.626852  
1 1 1 14  -24 13 o 42.029  1.9118 17091.83   1547.68   14909.95   2718.31   18138.37   1882.61   39.126  3.6392 43.282  2.2601 -4.155865      4.283932  
1 1 1 14  -24 14 o 43.978  1.9710 18712.68   1669.74   18164.57   2900.91   18984.24   2041.91   43.230  3.5047 44.275  2.3970 -1.044777      4.246012  
1 1 1 14  -24 15 o 8.5714  2.9582 638.903    594.475   274.323    826.458   1029.77    855.737   8.2775  3.3443 10.649  3.5505 -2.371111      4.877515  
1 1 1 14  -24 16 f 25.927  1.6474 6517.02    820.599   6052.48    1174.66   6959.81    1146.84   24.914  2.4741 26.754  2.2402 -1.840002      3.337646  
1 1 1 14  -24 17 o 15.498  2.7541 2389.16    794.124   3013.43    1127.10   1773.76    1119.06   17.357  3.4838 13.476  4.0064 3.880829       5.309198  
1 1 1 14  -24 18 o 57.063  2.5429 31504.74   2795.28   27194.11   3961.95   35777.20   3944.37   52.925  3.9038 60.776  3.3738 -7.851612      5.159671  
1 1 1 14  -24 19 o 33.264  3.3620 10793.25   2130.09   0.0000     0.0000    10793.25   2130.09   ?       ?      33.264  3.3620 0.000000       3.361985  
1 1 1 14  -23 0  o 12.450  2.7697 1556.08    648.738   2192.83    921.080   929.268    913.870   14.778  3.3098 10.461  3.6643 4.316761       4.937806  
1 1 1 14  -23 1  o 123.406 3.7140 147186.59  8841.30   144091.20  12555.59  150231.20  12452.04  122.040 5.3402 124.625 5.1851 -2.584480      7.443297  
1 1 1 14  -23 2  o 112.593 3.4946 122529.10  7589.39   124275.50  10801.33  120826.30  10665.99  113.339 4.9467 111.752 4.9545 1.587318       7.001188  
1 1 1 14  -23 3  f 99.907  3.2384 96482.02   6239.98   105196.80  8897.41   88046.56   8753.68   104.282 4.4281 95.371  4.7679 8.911644       6.506957  
1 1 1 14  -23 4  o 23.292  1.8965 5273.19    845.676   5593.61    1556.04   5138.88    1007.45   23.817  3.4863 22.954  2.3038 0.8626366      4.178714  
1 1 1 14  -23 5  o 37.025  1.8605 13270.27   1326.08   12526.02   2389.77   13601.39   1594.00   35.847  3.4964 37.466  2.2129 -1.619022      4.137863  
1 1 1 14  -23 6  f 55.618  2.2445 29918.30   2405.82   35192.53   3930.84   26759.30   3042.15   60.275  3.3906 52.557  3.0098 7.718784       4.533769  
1 1 1 14  -23 7  o 40.979  1.9200 16250.96   1515.26   15906.09   2674.79   16413.94   1838.76   40.439  3.4582 41.164  2.3224 -0.7249527     4.165648  
1 1 1 14  -23 8  o 92.932  3.0672 83484.05   5497.12   85885.61   7923.02   81254.94   7633.27   94.209  4.3667 91.631  4.3258 2.578590       6.146574  
1 1 1 14  -23 9  o 93.478  4.4700 84569.38   8046.12   84569.38   8046.12   0.0000     0.0000    93.478  4.4700 ?       ?      0.000000       4.469990  
1 1 1 14  -23 10 o 113.433 4.9406 124480.90  10797.01  0.0000     0.0000    124480.90  10797.01  ?       ?      113.433 4.9406 0.000000       4.940564  
1 1 1 14  -23 11 o 47.767  2.4832 22091.19   2282.78   24275.39   3347.55   20192.59   3121.02   50.018  3.4873 45.590  3.5734 4.428814       4.993080  
1 1 1 14  -23 12 o 69.827  2.7163 47152.94   3655.93   46814.38   5219.74   47478.95   5122.18   69.519  3.9036 70.018  3.8023 -0.4988327     5.449335  
1 1 1 14  -23 13 o 40.436  2.3736 15842.44   1845.40   16684.49   2643.79   15042.37   2577.06   41.434  3.3321 39.320  3.4280 2.113941       4.780570  
1 1 1 14  -23 14 f 22.785  2.4315 5069.94    1053.40   4333.70    1512.83   5762.87    1467.65   20.848  3.9009 24.218  3.2176 -3.369879      5.056685  
1 1 1 14  -23 15 f 82.606  2.9238 65973.41   4656.93   66473.77   6617.75   65482.55   6554.48   82.867  4.1484 82.246  4.1399 0.6212769      5.860754  
1 1 1 14  -23 16 o 16.105  2.4104 2559.98    726.663   3014.62    1169.97   2274.45    927.180   17.347  3.6100 15.056  3.2817 2.291265       4.878635  
1 1 1 14  -23 17 o 19.360  2.4025 3674.75    878.968   2053.97    1297.85   5048.01    1194.65   14.503  4.3152 22.694  2.7840 -8.191266      5.135384  
1 1 1 14  -23 18 o 58.889  2.5593 33549.98   2903.64   31672.97   4116.23   35409.10   4096.57   57.149  3.7503 60.453  3.5242 -3.304054      5.146308  
1 1 1 14  -23 19 o 45.480  2.0371 20012.72   1784.69   19114.51   2214.42   21677.43   3014.67   44.416  2.5929 47.264  3.3240 -2.847881      4.215646  
1 1 1 14  -23 20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 14  -22 0  o 28.997  2.3250 8171.30    1291.10   8493.49    1846.25   7862.93    1806.18   29.474  3.3002 28.337  3.3662 1.137133       4.714067  
1 1 1 14  -22 1  o 121.738 3.6815 143235.41  8645.25   135695.50  12272.58  150662.41  12180.42  118.423 5.3803 124.809 5.0640 -6.386101      7.388593  
1 1 1 14  -22 2  o 80.587  2.8982 62790.58   4503.13   66153.47   6420.94   59535.59   6317.09   82.672  4.0339 78.410  4.1869 4.262535       5.813986  
1 1 1 14  -22 3  o 84.598  2.9715 69191.41   4847.18   66801.13   6909.61   71507.51   6801.56   83.062  4.3223 85.957  4.1092 -2.894341      5.963888  
1 1 1 14  -22 4  o 42.005  2.3909 17092.35   1931.53   17924.63   2769.60   16304.25   2695.10   42.953  3.3657 40.947  3.4399 2.006126       4.812584  
1 1 1 14  -22 5  o 64.858  2.6452 40686.48   3306.34   40230.12   4716.93   41127.29   4635.88   64.435  3.8076 65.158  3.6993 -0.7232285     5.308759  
1 1 1 14  -22 6  o 32.859  1.8092 10457.67   1143.67   9656.56    2097.41   10796.65   1364.35   31.428  3.5159 33.371  2.1281 -1.942965      4.109838  
1 1 1 14  -22 7  o 101.755 4.6541 100188.60  9121.55   100188.60  9121.55   0.0000     0.0000    101.755 4.6541 ?       ?      0.000000       4.654089  
1 1 1 14  -22 8  o 18.861  3.6344 3552.00    1275.81   0.0000     0.0000    3552.00    1275.81   ?       ?      18.861  3.6344 0.000000       3.634400  
1 1 1 14  -22 9  f 70.051  2.7071 47453.77   3655.32   55857.29   5241.96   39499.92   5099.78   75.973  3.5829 63.823  4.1602 12.14967       5.490400  
1 1 1 14  -22 10 o 51.328  2.4480 25497.26   2419.55   28321.25   3481.65   22859.57   3364.85   54.053  3.3518 48.521  3.6169 5.532272       4.931190  
1 1 1 14  -22 11 o 108.222 3.3915 113203.50  7079.44   114684.70  10079.68  111761.40  9945.34   108.876 4.8057 107.476 4.8037 1.399223       6.794886  
1 1 1 14  -22 12 o 11.139  2.7263 1246.00    581.613   670.476    807.944   1865.02    837.925   9.3488  3.4247 13.625  3.2334 -4.276028      4.709933  
1 1 1 14  -22 13 o 41.651  2.3739 16805.99   1901.59   16439.86   2724.47   17153.78   2655.37   41.116  3.4633 42.019  3.2987 -0.9027290     4.782875  
1 1 1 14  -22 14 o 28.906  2.3486 8121.59    1299.78   9508.64    1867.28   6817.79    1810.38   31.223  3.1393 26.320  3.6607 4.903366       4.822405  
1 1 1 14  -22 15 o 39.855  2.3662 15391.73   1813.01   15146.70   2587.53   15628.03   2541.06   39.457  3.4298 40.094  3.3113 -0.6366539     4.767368  
1 1 1 14  -22 16 o 17.849  2.2064 3123.25    744.364   2031.78    1206.46   3794.11    945.850   14.353  4.1306 19.658  2.5516 -5.304747      4.855135  
1 1 1 14  -22 17 o 35.655  1.6036 12300.43   1101.35   12831.16   1571.16   11787.72   1544.27   36.384  2.2470 34.863  2.3066 1.520519       3.220183  
1 1 1 14  -22 18 o 49.337  2.4419 23561.95   2319.42   24662.71   3291.29   22475.95   3269.15   50.424  3.3997 48.115  3.5430 2.308319       4.910339  
1 1 1 14  -22 19 o 54.658  2.1661 28892.60   2281.92   29816.40   2902.69   27397.98   3692.14   55.502  2.7163 53.144  3.6190 2.357876       4.525032  
1 1 1 14  -22 20 o 43.846  2.4008 18619.23   2025.10   15696.52   2869.34   21519.99   2858.55   40.144  3.7443 47.103  3.1608 -6.958652      4.900012  
1 1 1 14  -22 21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 14  -21 0  o 30.426  1.7807 8969.55    1041.75   10122.11   1969.52   8521.83    1227.52   32.218  3.2081 29.629  2.1601 2.588711       3.867523  
1 1 1 14  -21 1  o 13.979  2.7166 1952.02    706.975   1413.75    1022.65   2444.77    978.444   12.214  3.8678 15.614  3.3456 -3.399738      5.113930  
1 1 1 14  -21 2  o 79.274  2.7330 60754.66   4177.82   59708.10   5663.93   62003.62   6187.38   78.546  3.7447 80.032  4.0161 -1.485847      5.491069  
1 1 1 14  -21 3  o 87.510  3.0125 74033.70   5083.59   81545.61   7242.06   66736.85   7137.64   91.806  4.0950 83.015  4.4686 8.790886       6.061186  
1 1 1 14  -21 4  o 109.123 3.4216 115095.70  7201.66   111857.60  10233.85  118272.30  10136.22  107.516 4.9419 110.571 4.7580 -3.054276      6.860126  
1 1 1 14  -21 5  o 40.085  3.4157 15628.14   2619.04   15628.14   2619.04   0.0000     0.0000    40.085  3.4157 ?       ?      0.000000       3.415718  
1 1 1 14  -21 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 14  -21 7  o 41.497  2.3605 16681.58   1883.87   22293.58   2723.96   11536.39   2608.21   47.959  2.9554 34.332  4.0092 13.62699       4.980812  
1 1 1 14  -21 8  o 20.866  2.2858 4254.73    906.064   4899.33    1297.35   3640.94    1265.97   22.313  3.0939 19.111  3.5612 3.201950       4.717416  
1 1 1 14  -21 9  o 20.402  2.3107 4070.93    894.417   4802.97    1284.50   3381.92    1246.17   22.088  3.0962 18.393  3.6372 3.694540       4.776548  
1 1 1 14  -21 10 o 7.0556  2.4835 418.999    420.134   382.868    608.408   451.933    580.866   7.6846  2.9390 7.8163  2.8968 -0.1316743     4.126603  
1 1 1 14  -21 11 o 86.252  2.8583 71914.29   4754.49   78689.44   6576.67   64496.72   6881.41   90.194  3.7841 81.610  4.3823 8.583694       5.789986  
1 1 1 14  -21 12 o 47.378  2.0089 21713.61   1833.87   21791.17   2288.36   21574.38   3065.94   47.439  2.5067 47.147  3.3900 0.2924194      4.216083  
1 1 1 14  -21 13 o 75.383  2.4997 54931.25   3634.00   56269.06   5155.65   53610.32   5123.01   76.256  3.5103 74.426  3.5747 1.830345       5.010080  
1 1 1 14  -21 14 o 34.015  1.8883 11206.85   1235.54   10580.40   1506.26   12495.23   2160.12   33.016  2.3783 35.834  3.1535 -2.817917      3.949816  
1 1 1 14  -21 15 f 9.7353  2.9498 919.041    602.375   1429.45    875.621   460.448    829.983   12.067  3.5326 8.7980  3.4147 3.269180       4.913186  
1 1 1 14  -21 16 o 31.828  1.8802 9815.72    1150.55   11477.91   2075.02   9077.83    1382.55   34.332  3.1653 30.570  2.3601 3.761192       3.948281  
1 1 1 14  -21 17 o 21.212  2.0363 4384.67    823.925   4676.21    1032.34   3873.08    1367.50   21.865  2.4890 19.703  3.7304 2.161985       4.484579  
1 1 1 14  -21 18 o 9.1958  2.9423 795.851    590.553   677.261    839.879   911.817    830.536   9.4713  3.4880 10.195  3.4974 -0.7238207     4.939429  
1 1 1 14  -21 19 o 26.258  1.8518 6690.72    933.010   7718.59    1145.87   4668.70    1607.16   28.193  2.1201 21.646  3.9917 6.547323       4.519749  
1 1 1 14  -21 20 o 16.032  2.5033 2541.28    749.723   2739.05    1168.10   2402.74    977.668   16.514  3.7486 15.475  3.3673 1.039312       5.038941  
1 1 1 14  -21 21 o 18.360  3.7059 3372.83    1268.69   0.0000     0.0000    3372.83    1268.69   ?       ?      18.360  3.7059 0.000000       3.705926  
1 1 1 14  -20 0  o 70.870  2.7434 48571.04   3747.68   46658.03   5318.19   50458.14   5282.04   69.398  3.9849 72.188  3.8023 -2.789604      5.507852  
1 1 1 14  -20 1  o 24.004  2.3652 5617.80    1082.19   5481.96    1556.44   5744.93    1505.71   23.567  3.5281 24.167  3.3134 -0.5994911     4.840082  
1 1 1 14  -20 2  o 109.214 3.4472 115289.40  7261.62   133372.50  10196.25  96677.20   10344.32  117.439 4.5040 99.916  5.3808 17.52389       7.017053  
1 1 1 14  -20 3  o 48.896  2.4539 23144.48   2309.82   23804.96   3302.69   22512.12   3231.64   49.530  3.4748 48.158  3.4986 1.372280       4.931027  
1 1 1 14  -20 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 14  -20 5  o 21.201  1.8653 4374.02    755.976   0.0000     0.0000    4374.02    755.976   ?       ?      21.201  1.8653 0.000000       1.865341  
1 1 1 14  -20 6  o 81.332  2.8875 63954.21   4528.19   60428.04   6429.26   67425.12   6378.69   78.995  4.2298 83.468  3.9685 -4.473480      5.800022  
1 1 1 14  -20 7  o 103.406 3.2889 103354.90  6559.62   107848.00  9308.30   98922.35   9245.43   105.584 4.5759 101.104 4.7484 4.479988       6.594360  
1 1 1 14  -20 8  o 84.679  3.9072 69386.50   6372.41   69386.50   6372.41   0.0000     0.0000    84.679  3.9072 ?       ?      0.000000       3.907243  
1 1 1 14  -20 9  o 110.738 3.4307 118525.50  7328.09   125630.10  10412.88  111554.20  10314.79  113.965 4.7415 107.368 4.9882 6.596954       6.882181  
1 1 1 14  -20 10 o 105.604 3.3365 107794.00  6796.10   105450.60  9666.94   110084.10  9556.28   104.391 4.8080 106.672 4.6500 -2.280602      6.688741  
1 1 1 14  -20 11 o 107.547 3.4399 111799.60  7135.33   116346.40  10100.10  107269.40  10081.67  109.664 4.7805 105.282 4.9725 4.382065       6.897795  
1 1 1 14  -20 12 o 41.473  1.9248 16644.10   1537.41   16209.20   1891.57   17490.56   2638.93   40.901  2.4054 42.436  3.2447 -1.535439      4.039014  
1 1 1 14  -20 13 o 23.358  1.9500 5304.94    871.626   5550.14    1091.13   4872.56    1448.95   23.854  2.4012 22.195  3.4960 1.659506       4.241193  
1 1 1 14  -20 14 o 29.744  1.5667 8566.49    896.774   8683.69    1299.29   8459.86    1239.30   29.903  2.2668 29.518  2.1896 0.3843117      3.151613  
1 1 1 14  -20 15 o 36.165  2.3334 12681.55   1620.96   12565.49   2318.53   12792.51   2267.12   35.915  3.3826 36.251  3.2736 -0.3358536     4.707326  
1 1 1 14  -20 16 o 48.823  2.0797 23058.42   1956.39   25615.61   3291.95   21662.10   2432.57   51.397  3.3345 47.289  2.6746 4.108665       4.274612  
1 1 1 14  -20 17 o 40.839  1.9600 16141.44   1541.27   15076.89   1891.25   18246.48   2659.48   39.436  2.4961 43.352  3.1991 -3.916588      4.057685  
1 1 1 14  -20 18 o 38.581  2.3485 14426.31   1741.56   14642.68   2470.42   14212.55   2455.53   38.799  3.3292 38.218  3.3612 0.5811653      4.730878  
1 1 1 14  -20 19 o 15.210  2.3679 2287.20    672.910   2551.48    992.758   2062.58    915.238   15.958  3.3291 14.328  3.3653 1.630038       4.733706  
1 1 1 14  -20 20 o 47.491  2.4212 21834.89   2213.29   20124.33   3135.55   23533.55   3124.62   45.510  3.5968 49.257  3.3038 -3.746941      4.883887  
1 1 1 14  -20 21 o 16.039  2.7268 2553.44    814.422   2520.83    1153.79   2585.83    1149.76   15.841  3.8168 16.043  3.7744 -0.2020350     5.367935  
1 1 1 14  -20 22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 14  -19 0  o 83.373  2.8495 67198.63   4581.34   76427.83   6760.05   59359.22   6230.32   88.879  3.9483 78.296  4.1351 10.58276       5.717323  
1 1 1 14  -19 1  o 90.163  3.0665 78588.18   5331.76   84467.17   7564.69   72784.57   7516.04   93.434  4.2031 86.703  4.5042 6.730957       6.160658  
1 1 1 14  -19 2  o 60.250  3.7045 35184.46   4289.57   35184.46   4289.57   0.0000     0.0000    60.250  3.7045 ?       ?      0.000000       3.704525  
1 1 1 14  -19 3  o 19.591  3.5246 3819.71    1284.45   0.0000     0.0000    3819.71    1284.45   ?       ?      19.591  3.5246 0.000000       3.524588  
1 1 1 14  -19 4  o 43.968  1.8293 18699.53   1549.94   19632.96   1873.59   16675.76   2758.76   45.040  2.1603 41.411  3.4818 3.628777       4.097581  
1 1 1 14  -19 5  o 105.964 3.3956 108533.30  6939.75   106721.00  9813.65   110346.10  9814.93   105.018 4.8519 106.794 4.7710 -1.776115      6.804675  
1 1 1 14  -19 6  o 61.439  2.5683 36512.39   3040.55   34154.02   4317.62   38832.65   4282.58   59.353  3.7866 63.318  3.5160 -3.965931      5.167275  
1 1 1 14  -19 7  o 21.491  3.3195 4564.62    1333.37   4564.62    1333.37   0.0000     0.0000    21.491  3.3195 ?       ?      0.000000       3.319504  
1 1 1 14  -19 8  o 64.017  2.3410 39625.40   2889.31   39511.25   3759.50   39790.11   4515.92   63.895  3.0556 64.088  3.6640 -0.1937027     4.770877  
1 1 1 14  -19 9  o 48.890  2.4004 23135.50   2259.46   26094.34   3228.92   20296.54   3162.82   51.883  3.2387 45.704  3.6127 6.178978       4.851874  
1 1 1 14  -19 10 f 40.759  2.3242 16093.41   1821.87   16154.36   2608.20   16035.34   2545.94   40.765  3.3423 40.619  3.2732 0.1458321      4.678149  
1 1 1 14  -19 11 o 75.280  2.6097 54787.98   3788.35   54683.66   5098.57   54916.57   5660.45   75.171  3.5219 75.313  3.9052 -0.1413651     5.258701  
1 1 1 14  -19 12 o 25.087  1.7945 6108.12    863.643   6965.22    1072.93   4530.80    1455.52   26.776  2.0915 21.361  3.6599 5.414938       4.215336  
1 1 1 14  -19 13 o 70.617  2.5170 48213.28   3427.04   47643.31   4574.75   48942.18   5173.40   70.161  3.3863 71.093  3.7817 -0.9322128     5.076228  
1 1 1 14  -19 14 o 14.526  2.5137 2096.07    679.636   2708.49    1096.19   1713.65    866.220   16.431  3.5577 13.080  3.3986 3.351008       4.920162  
1 1 1 14  -19 15 o 45.784  2.3932 20296.29   2108.73   17599.56   3009.51   22897.29   2955.60   42.532  3.7008 48.593  3.1668 -6.061058      4.870754  
1 1 1 14  -19 16 o 54.525  2.1840 28752.84   2295.05   31287.44   3751.50   27236.88   2901.31   56.819  3.4349 53.034  2.8431 3.784775       4.458937  
1 1 1 14  -19 17 o 15.644  2.6944 2430.70    784.666   1943.43    1120.76   2899.19    1098.94   14.010  3.9648 17.020  3.4614 -3.009389      5.263154  
1 1 1 14  -19 18 o 19.311  2.4211 3657.50    883.130   4181.51    1303.13   3212.42    1200.98   20.537  3.4049 17.921  3.5953 2.616262       4.951724  
1 1 1 14  -19 19 o 38.582  3.3356 14481.33   2460.97   0.0000     0.0000    14481.33   2460.97   ?       ?      38.582  3.3356 0.000000       3.335574  
1 1 1 14  -19 20 o 16.626  2.3029 2720.04    719.586   3310.07    933.893   1857.85    1128.92   18.315  2.7230 13.748  4.0073 4.567011       4.844899  
1 1 1 14  -19 21 o 15.129  2.5619 2271.38    721.815   1976.08    1105.88   2490.55    952.750   14.103  3.9197 15.772  3.2366 -1.668719      5.083226  
1 1 1 14  -19 22 o 57.646  3.5989 32212.98   3986.52   0.0000     0.0000    32212.98   3986.52   ?       ?      57.646  3.5989 0.000000       3.598861  
1 1 1 14  -18 0  o 162.958 6.4625 256822.00  20297.66  256822.00  20297.66  0.0000     0.0000    162.958 6.4625 ?       ?      0.000000       6.462542  
1 1 1 14  -18 1  o 105.716 4.7449 108131.40  9662.47   0.0000     0.0000    108131.40  9662.47   ?       ?      105.716 4.7449 0.000000       4.744909  
1 1 1 14  -18 2  o 141.430 4.0831 193306.30  11140.60  214217.50  15788.22  172569.20  15722.36  148.844 5.5020 133.545 6.1124 15.29904       8.223974  
1 1 1 14  -18 3  o 144.297 4.1488 201221.91  11549.46  195447.80  16358.14  206961.20  16308.77  142.145 5.9723 146.287 5.7842 -4.141556      8.314152  
1 1 1 14  -18 4  o 146.750 4.3731 208132.59  12379.67  189786.20  18470.89  223095.00  16680.66  140.027 6.8512 151.894 5.6966 -11.86626      8.910086  
1 1 1 14  -18 5  o 58.013  2.1678 32542.36   2424.43   34205.18   3078.07   29824.92   3934.94   59.457  2.6876 55.453  3.6954 4.003651       4.569429  
1 1 1 14  -18 6  o 62.164  2.5764 37378.39   3086.34   41472.67   4378.01   33333.33   4351.61   65.444  3.4765 58.627  3.8650 6.816898       5.198484  
1 1 1 14  -18 7  o 64.597  2.6079 40358.71   3246.64   45309.31   4610.80   35490.42   4572.32   68.411  3.5016 60.498  3.9349 7.913242       5.267306  
1 1 1 14  -18 8  o 90.018  2.9151 78327.36   5060.99   77703.02   7160.84   78950.48   7153.80   89.609  4.1492 90.329  4.1117 -0.7196884     5.841359  
1 1 1 14  -18 9  o 99.294  3.2094 95301.77   6146.21   94222.45   8728.89   96363.08   8655.69   98.675  4.5932 99.796  4.5028 -1.121124      6.432127  
1 1 1 14  -18 10 o 83.779  4.1718 67943.67   6728.55   67943.67   6728.55   0.0000     0.0000    83.779  4.1718 ?       ?      0.000000       4.171798  
1 1 1 14  -18 11 o 47.875  2.3906 22187.04   2203.24   22073.61   3149.80   22295.72   3082.97   47.688  3.4433 47.935  3.3514 -0.2470818     4.805078  
1 1 1 14  -18 12 o 41.482  1.5714 16639.72   1256.56   17170.58   1788.84   16122.63   1765.47   42.111  2.2073 40.800  2.2493 1.311226       3.151469  
1 1 1 14  -18 13 o 87.647  2.9843 74263.13   5044.02   81544.83   7189.67   67205.34   7078.27   91.806  4.0652 83.309  4.4153 8.497223       6.001729  
1 1 1 14  -18 14 o 75.006  2.6470 54391.27   3828.25   63172.73   5766.61   47471.42   5119.00   80.800  3.7054 70.013  3.8002 10.78672       5.307728  
1 1 1 14  -18 15 o 50.765  2.4390 24942.30   2384.13   23751.88   3402.15   26090.98   3341.99   49.466  3.5857 51.873  3.3541 -2.406265      4.909858  
1 1 1 14  -18 16 o 60.580  2.2902 35487.69   2674.56   34829.03   3476.24   36443.20   4186.92   59.982  3.0106 61.331  3.5501 -1.348785      4.654762  
1 1 1 14  -18 17 o 41.512  2.3562 16693.60   1881.17   13743.75   2674.52   19581.86   2646.45   37.541  3.7386 44.928  3.0685 -7.386600      4.836659  
1 1 1 14  -18 18 o 40.122  1.6384 15570.18   1266.83   13687.38   1792.07   17450.90   1791.08   37.568  2.4840 42.455  2.1919 -4.887657      3.312840  
1 1 1 14  -18 19 o 77.605  2.8222 58230.26   4222.61   59048.87   5975.43   57413.70   5967.93   78.099  3.9749 77.004  4.0271 1.094490       5.658377  
1 1 1 14  -18 20 o 8.3585  2.9106 599.106    576.107   393.563    789.211   833.573    842.914   8.4520  3.3155 9.9711  3.5171 -1.519102      4.833459  
1 1 1 14  -18 21 o 53.037  2.1810 27207.83   2229.18   24804.19   2819.42   31216.16   3640.89   50.600  2.8973 56.760  3.3362 -6.159653      4.418703  
1 1 1 14  -18 22 o 33.751  1.6022 11024.32   1041.31   11544.76   1460.59   10486.34   1485.00   34.507  2.2032 32.870  2.3550 1.637096       3.224920  
1 1 1 14  -17 0  o 58.437  2.5492 33037.08   2869.96   37783.34   4089.28   28430.09   4028.85   62.461  3.4029 54.122  3.8803 8.338425       5.161089  
1 1 1 14  -17 1  f 67.806  2.6736 44464.54   3494.20   47451.31   4962.53   41527.78   4920.82   70.004  3.6837 65.463  3.9102 4.541122       5.372043  
1 1 1 14  -17 2  f 98.886  3.2185 94521.01   6138.14   92936.23   8702.83   96089.73   8658.63   97.997  4.6115 99.654  4.5108 -1.656960      6.450797  
1 1 1 14  -17 3  o 136.904 3.9886 181132.80  10534.09  175324.80  14919.18  186907.30  14875.84  134.625 5.7516 139.017 5.5521 -4.391724      7.994210  
1 1 1 14  -17 4  o 156.335 4.6413 236209.59  13997.27  231866.80  21040.80  239657.30  18747.37  154.799 7.0568 157.421 6.1786 -2.621292      9.379452  
1 1 1 14  -17 5  o 55.141  2.1791 29405.10   2315.91   26879.38   2921.51   33676.09   3799.08   52.682  2.8825 58.960  3.3503 -6.278679      4.419645  
1 1 1 14  -17 6  o 37.512  2.2964 13638.75   1655.64   15044.67   2347.88   12248.20   2335.02   39.349  3.1151 35.447  3.4548 3.901787       4.651778  
1 1 1 14  -17 7  o 177.217 4.8625 303483.41  16625.70  294835.69  23526.60  312110.19  23498.02  174.599 6.9914 179.657 6.7848 -5.057983      9.742373  
1 1 1 14  -17 8  f 59.105  2.2084 33779.20   2516.30   34776.23   3222.35   32221.11   4028.22   59.948  2.7910 57.651  3.6366 2.296356       4.584172  
1 1 1 14  -17 9  o 79.793  4.0645 61638.22   6242.60   61638.22   6242.60   0.0000     0.0000    79.793  4.0645 ?       ?      0.000000       4.064490  
1 1 1 14  -17 10 o 53.574  2.4571 27772.66   2535.38   27525.56   3616.15   28011.56   3555.75   53.274  3.5348 53.750  3.4436 -0.4762268     4.934897  
1 1 1 14  -17 11 o 73.643  2.7469 52440.75   3899.78   54676.30   5555.99   50269.79   5475.14   75.151  3.8410 72.045  3.9503 3.106071       5.509800  
1 1 1 14  -17 12 o 37.848  1.7648 13862.27   1286.39   13290.07   2369.64   14101.35   1531.74   36.947  3.3577 38.158  2.0866 -1.210819      3.953188  
1 1 1 14  -17 13 o 120.647 3.6285 140677.41  8444.53   138436.20  11991.56  142882.20  11893.78  119.623 5.2032 121.537 5.0785 -1.914566      7.270823  
1 1 1 14  -17 14 o 46.681  2.3915 21097.21   2148.76   23144.15   3078.36   19152.21   3000.73   48.848  3.2823 44.396  3.5289 4.451714       4.819394  
1 1 1 14  -17 15 o 114.353 3.5668 126390.90  7867.33   120994.20  11404.94  131290.41  10866.74  111.814 5.2967 116.504 4.8403 -4.690491      7.175209  
1 1 1 14  -17 16 o 37.929  2.3257 13943.35   1695.34   15365.84   2421.59   12575.93   2374.25   39.764  3.1799 35.922  3.4654 3.842525       4.703259  
1 1 1 14  -17 17 o 38.279  1.7825 14179.16   1314.06   10196.73   2340.15   16013.16   1588.07   32.270  3.8297 40.672  2.0282 -8.402641      4.333580  
1 1 1 14  -17 18 o 53.123  2.4660 27308.27   2522.98   28695.64   3578.38   25936.84   3557.76   54.406  3.4230 51.703  3.5853 2.703281       4.956997  
1 1 1 14  -17 19 o 51.690  1.8732 25833.94   1866.79   26072.89   2644.46   25596.57   2635.65   51.896  2.6474 51.417  2.6634 0.4782906      3.755275  
1 1 1 14  -17 20 o 60.980  2.5693 35970.61   3018.93   31870.34   4266.25   40083.06   4272.58   57.319  3.8768 64.336  3.4514 -7.016876      5.190573  
1 1 1 14  -17 21 o 30.184  1.8112 8829.15    1050.93   7685.33    1862.84   9363.15    1272.83   27.991  3.5240 31.066  2.1345 -3.075066      4.120050  
1 1 1 14  -17 22 o 25.416  2.3673 6291.61    1148.58   5778.75    1611.52   6821.12    1637.46   24.206  3.5530 26.375  3.2859 -2.168421      4.839490  
1 1 1 14  -17 23 o 42.405  3.3870 17474.21   2750.66   0.0000     0.0000    17474.21   2750.66   ?       ?      42.405  3.3870 0.000000       3.386967  
1 1 1 14  -16 0  o 115.783 5.0330 129690.10  11226.91  129690.10  11226.91  0.0000     0.0000    115.783 5.0330 ?       ?      0.000000       5.032983  
1 1 1 14  -16 1  o 80.947  2.8877 63350.63   4506.94   66466.28   6391.53   60269.37   6356.16   82.869  4.0056 78.893  4.1868 3.976509       5.794353  
1 1 1 14  -16 2  o 63.115  2.6065 38530.95   3170.23   33457.14   4500.13   43529.90   4466.81   58.728  3.9915 67.053  3.4612 -8.324879      5.283191  
1 1 1 14  -16 3  o 97.195  3.1836 91317.66   5967.71   87054.16   8459.59   95541.11   8419.77   94.837  4.6330 99.373  4.3982 -4.536545      6.388170  
1 1 1 14  -16 4  o 151.789 4.4794 222667.91  13116.45  244507.70  17636.53  195637.70  19620.63  159.024 5.7522 142.159 7.1699 16.86481       9.192152  
1 1 1 14  -16 5  o 158.592 4.4496 243056.30  13614.65  246431.30  19257.28  239683.70  19250.77  159.630 6.2588 157.423 6.3452 2.207458       8.912573  
1 1 1 14  -16 6  o 51.823  2.4383 25989.73   2433.42   24857.78   3445.68   27116.04   3437.09   50.614  3.5476 52.884  3.3831 -2.270668      4.902160  
1 1 1 14  -16 7  o 36.405  2.2861 12847.92   1599.17   11338.85   2265.57   14346.38   2257.59   34.089  3.4906 38.423  3.0679 -4.333561      4.647182  
1 1 1 14  -16 8  o 125.990 5.3075 153546.59  12884.82  153546.59  12884.82  0.0000     0.0000    125.990 5.3075 ?       ?      0.000000       5.307467  
1 1 1 14  -16 9  o 65.276  2.3360 41196.10   2940.02   44428.70   3839.39   36613.39   4571.38   67.768  2.9407 61.455  3.8714 6.312401       4.861619  
1 1 1 14  -16 10 o 57.858  2.5095 32385.44   2797.36   33509.86   3985.22   31293.31   3927.55   58.804  3.5254 56.814  3.5981 1.989895       5.037359  
1 1 1 14  -16 11 o 52.450  2.4380 26620.87   2462.73   27677.55   3515.58   25602.67   3450.97   53.429  3.4252 51.373  3.4992 2.055225       4.896607  
1 1 1 14  -16 12 o 137.831 4.1587 183607.20  11056.88  188930.20  14997.57  177268.91  16365.40  139.768 5.5674 135.347 6.2782 4.420303       8.391152  
1 1 1 14  -16 13 o 96.798  3.1529 90571.08   5886.02   92557.09   8366.14   88624.50   8282.67   97.804  4.4409 95.697  4.4942 2.107201       6.318222  
1 1 1 14  -16 14 o 50.671  2.0184 24831.61   1971.22   27063.01   2491.27   21095.48   3223.63   52.884  2.4459 46.601  3.6101 6.282951       4.360655  
1 1 1 14  -16 15 o 80.375  2.7493 62453.17   4261.29   64025.02   6311.94   61136.74   5776.37   81.328  4.0313 79.481  3.7740 1.847572       5.522212  
1 1 1 14  -16 16 o 31.955  2.3088 9911.50    1415.21   10615.92   2025.79   9240.00    1977.88   33.001  3.2196 30.748  3.3869 2.252541       4.672935  
1 1 1 14  -16 17 o 22.261  2.3911 4840.17    1011.85   3441.74    1446.48   6180.23    1415.97   18.514  4.1486 25.123  2.9761 -6.609106      5.105684  
1 1 1 14  -16 18 o 72.221  2.5535 50428.31   3555.85   50278.34   5384.28   50544.32   4735.43   72.054  3.8837 72.270  3.4025 -0.2151566     5.163326  
1 1 1 14  -16 19 o 113.045 3.4762 123513.60  7580.10   127937.70  10724.88  119097.80  10714.89  115.005 4.8397 110.945 5.0139 4.059326       6.968621  
1 1 1 14  -16 20 o 34.649  1.5748 11616.67   1051.01   9909.94    1476.48   13369.85   1496.43   31.945  2.4111 37.151  2.0942 -5.206396      3.193582  
1 1 1 14  -16 21 o 22.539  1.9728 4942.74    850.039   4481.24    1036.82   5888.92    1484.59   21.390  2.5608 24.486  3.2173 -3.095493      4.112015  
1 1 1 14  -16 22 o 26.321  2.3568 6743.28    1185.33   6649.27    1664.32   6840.05    1688.57   26.022  3.3926 26.399  3.3903 -0.3771133     4.796208  
1 1 1 14  -16 23 o 52.875  2.1260 27040.03   2166.49   25812.11   3530.74   27781.56   2743.74   51.579  3.5665 53.573  2.6603 -1.993328      4.449398  
1 1 1 14  -15 0  f 91.340  3.0731 80652.32   5413.24   84200.67   7665.38   77122.27   7645.60   93.283  4.2663 89.259  4.4494 4.024544       6.164295  
1 1 1 14  -15 1  f 99.249  3.2200 95215.41   6163.66   94980.90   8730.82   95448.40   8702.71   99.073  4.5756 99.318  4.5494 -0.2452316     6.452321  
1 1 1 14  -15 2  o 145.077 4.1572 203400.09  11635.43  208225.59  16479.22  198602.80  16430.84  146.732 5.8270 143.291 5.9506 3.441147       8.328462  
1 1 1 14  -15 3  o 97.228  3.1786 91379.84   5960.39   94558.46   8451.37   88234.27   8407.32   98.858  4.4381 95.482  4.5727 3.376335       6.372263  
1 1 1 14  -15 4  o 165.099 4.5985 263405.59  14647.70  242794.20  20729.38  283959.91  20700.59  158.424 6.7912 171.372 6.2654 -12.94762      9.239859  
1 1 1 14  -15 5  o 145.897 4.1701 205707.09  11737.56  215357.70  16603.23  196065.41  16595.61  149.230 5.7720 142.367 6.0499 6.863007       8.361636  
1 1 1 14  -15 6  o 38.956  3.2883 14758.42   2450.83   14758.42   2450.83   0.0000     0.0000    38.956  3.2883 ?       ?      0.000000       3.288342  
1 1 1 14  -15 7  f 84.037  4.1472 68359.22   6709.90   68359.22   6709.90   0.0000     0.0000    84.037  4.1472 ?       ?      0.000000       4.147245  
1 1 1 14  -15 8  o 141.107 4.0604 192423.09  11053.37  196544.80  15640.63  188310.70  15623.03  142.556 5.6926 139.528 5.8107 3.027817       8.134494  
1 1 1 14  -15 9  o 95.983  3.1401 89054.17   5812.76   91334.38   8240.70   86796.20   8200.43   97.156  4.4034 94.703  4.4966 2.453949       6.293654  
1 1 1 14  -15 10 o 138.965 4.0123 186626.50  10756.66  188986.41  15243.94  184286.00  15180.68  139.785 5.6586 138.031 5.7072 1.754181       8.036891  
1 1 1 14  -15 11 o 23.901  1.6542 5542.70    758.841   5869.98    902.867   4755.24    1400.48   24.581  1.9171 21.931  3.4181 2.650295       3.918967  
1 1 1 14  -15 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 14  -15 13 o 123.944 3.6931 148469.00  8830.04   150231.80  12529.54  146729.70  12446.02  124.624 5.2175 123.159 5.2448 1.464890       7.398034  
1 1 1 14  -15 14 o 37.456  2.2798 13597.15   1641.27   15077.24   2345.34   12176.68   2297.62   39.392  3.1081 35.347  3.4080 4.045261       4.612480  
1 1 1 14  -15 15 o 80.531  2.8607 62701.07   4441.97   62772.09   6320.98   62631.78   6243.52   80.524  4.0780 80.436  4.0321 0.8796692E-01  5.734798  
1 1 1 14  -15 16 o 59.821  2.3107 34606.29   2664.42   40445.36   4242.01   30801.75   3424.14   64.629  3.4108 56.391  3.1568 8.238640       4.647455  
1 1 1 14  -15 17 o 30.397  2.3093 8973.69    1345.51   7126.79    1918.37   10762.00   1887.69   26.902  3.7980 33.252  2.9708 -6.350155      4.821887  
1 1 1 14  -15 18 o 138.247 3.9953 184702.70  10655.67  196161.59  15087.03  173297.30  15051.81  142.424 5.4955 133.839 5.8374 8.585098       8.017220  
1 1 1 14  -15 19 o 84.630  2.7679 69232.13   4517.69   67496.05   6389.04   70968.15   6388.93   83.512  3.9729 85.642  3.8729 -2.130371      5.548244  
1 1 1 14  -15 20 o 58.720  2.5378 33356.38   2871.13   30718.93   4058.57   35998.55   4062.20   56.278  3.7558 60.960  3.4648 -4.681675      5.109869  
1 1 1 14  -15 21 o 83.338  2.9205 67145.51   4693.01   63516.47   6632.02   70785.27   6641.82   80.993  4.2550 85.524  4.0327 -4.531754      5.862363  
1 1 1 14  -15 22 o 50.351  2.0699 24521.31   2008.40   23095.08   3315.37   25348.13   2524.29   48.777  3.5437 51.172  2.5625 -2.394436      4.373130  
1 1 1 14  -15 23 o 21.562  2.4354 4546.53    996.399   4488.19    1394.12   4607.45    1424.62   21.278  3.5152 21.562  3.5443 -0.2833004     4.991863  
1 1 1 14  -14 0  o 213.378 8.0697 440272.41  33193.64  0.0000     0.0000    440272.41  33193.64  ?       ?      213.378 8.0697 0.000000       8.069713  
1 1 1 14  -14 1  o 169.360 4.6931 277174.41  15334.87  274736.09  21698.33  279607.59  21675.24  168.546 6.6794 170.038 6.6133 -1.492645      9.399487  
1 1 1 14  -14 2  o 113.621 3.5005 124775.60  7671.84   122860.90  10868.45  126677.00  10830.87  112.688 5.0066 114.433 4.9124 -1.744171      7.014153  
1 1 1 14  -14 3  o 65.522  3.7223 41587.95   4690.63   0.0000     0.0000    41587.95   4690.63   ?       ?      65.522  3.7223 0.000000       3.722263  
1 1 1 14  -14 4  o 212.251 5.6734 435321.19  23234.53  404215.00  32876.48  466359.81  32840.72  204.430 8.3450 219.629 7.7549 -15.19917      11.39195  
1 1 1 14  -14 5  o 144.646 4.3026 202206.09  12005.62  178357.50  17885.98  221762.09  16196.48  135.736 6.8453 151.444 5.5472 -15.70847      8.810760  
1 1 1 14  -14 6  o 76.138  2.7921 56051.69   4098.52   60563.60   5794.89   51535.72   5797.49   79.105  3.8044 72.939  4.1327 6.166313       5.617166  
1 1 1 14  -14 7  o 43.105  2.3374 17993.87   1938.48   20830.37   2744.17   15168.68   2738.69   46.344  3.0837 39.468  3.6339 6.875923       4.765948  
1 1 1 14  -14 8  o 80.637  2.8638 62865.41   4452.61   60252.88   6298.09   65476.04   6295.79   78.884  4.1488 82.250  3.9753 -3.365715      5.745923  
1 1 1 14  -14 9  o 109.332 3.3984 115535.80  7166.87   118483.30  10147.42  112602.10  10123.59  110.669 4.7590 107.878 4.8719 2.791885       6.810516  
1 1 1 14  -14 10 o 143.906 4.1166 200131.00  11428.87  206942.50  16187.92  193361.41  16137.92  146.282 5.7414 141.385 5.9235 4.896667       8.249291  
1 1 1 14  -14 11 o 94.852  3.1166 86967.66   5701.13   88727.13   8092.89   85234.26   8032.68   95.758  4.3879 93.847  4.4447 1.910446       6.245748  
1 1 1 14  -14 12 o 52.176  2.0373 26327.29   2048.95   24347.41   3446.86   27409.19   2548.00   50.086  3.5873 53.220  2.4860 -3.134117      4.364463  
1 1 1 14  -14 13 o 19.508  1.6368 3700.70    610.978   2909.30    1184.81   3987.39    713.106   17.028  3.7082 20.237  1.8449 -3.208796      4.141780  
1 1 1 14  -14 14 o 67.461  2.4084 44000.21   3132.59   44908.13   4126.79   42765.73   4812.05   68.124  3.1453 66.443  3.7656 1.680626       4.906336  
1 1 1 14  -14 15 o 40.521  2.3203 15907.13   1808.15   20232.99   2601.54   11864.61   2514.90   45.679  2.9651 34.847  3.7985 10.83232       4.818715  
1 1 1 14  -14 16 o 38.290  2.3180 14208.72   1706.03   16273.04   2439.90   12233.98   2386.37   40.934  3.1097 35.419  3.5360 5.515533       4.708895  
1 1 1 14  -14 17 o 61.068  2.3148 36061.62   2725.03   38896.45   4315.37   34181.53   3514.36   63.369  3.5403 59.418  3.0731 3.951530       4.688040  
1 1 1 14  -14 18 o 61.616  2.3178 36711.80   2753.14   38038.25   4345.96   35822.65   3558.18   62.660  3.6066 60.833  3.0383 1.827431       4.715865  
1 1 1 14  -14 19 o 26.317  2.3330 6740.07    1173.45   5731.54    1663.52   7738.94    1655.54   24.085  3.6941 28.140  3.0975 -4.054756      4.820889  
1 1 1 14  -14 20 o 43.239  2.3709 18107.26   1972.17   17242.13   2788.69   18972.88   2789.46   42.115  3.4592 44.204  3.2912 -2.089615      4.774717  
1 1 1 14  -14 21 o 45.989  2.3975 20478.16   2121.95   21298.03   2998.79   19656.00   3003.00   46.846  3.3365 44.983  3.4840 1.862782       4.823954  
1 1 1 14  -14 22 o 87.214  2.8493 73524.63   4792.65   74302.34   6774.71   72745.48   6780.96   87.629  4.0139 86.702  4.0611 0.9270477      5.710000  
1 1 1 14  -14 23 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 14  -13 0  o 45.820  2.3777 20327.34   2096.82   23974.26   2970.76   16706.86   2959.98   49.731  3.1088 41.427  3.7400 8.303715       4.863347  
1 1 1 14  -13 1  o 148.664 4.4609 213601.00  12792.81  220140.00  19125.75  208306.91  17209.18  150.847 6.5811 146.750 6.0855 4.096741       8.963480  
1 1 1 14  -13 2  o 208.015 5.5714 418117.69  22361.16  428745.41  31640.37  407512.69  31606.58  210.573 7.7940 205.278 7.9879 5.295059       11.16035  
1 1 1 14  -13 3  o 244.865 9.1175 579766.31  43040.09  579766.31  43040.09  0.0000     0.0000    244.865 9.1175 ?       ?      0.000000       9.117522  
1 1 1 14  -13 4  o 207.770 7.8866 417436.50  31587.45  417436.50  31587.45  0.0000     0.0000    207.770 7.8866 ?       ?      0.000000       7.886629  
1 1 1 14  -13 5  o 188.492 5.1201 343325.00  18620.68  327313.00  26343.80  359312.19  26323.44  183.962 7.4305 192.772 7.0829 -8.809784      10.26541  
1 1 1 14  -13 6  o 74.966  2.7704 54340.17   4004.01   53242.27   5661.98   55438.50   5663.08   74.149  3.9684 75.672  3.8882 -1.522324      5.555746  
1 1 1 14  -13 7  o 46.028  2.3640 20511.48   2094.34   19552.49   2960.99   21471.59   2962.70   44.867  3.4436 47.041  3.2818 -2.174282      4.756952  
1 1 1 14  -13 8  o 171.449 4.7288 284054.91  15642.23  295643.19  22116.17  272455.50  22126.75  174.855 6.5610 167.837 6.8409 7.018295       9.478649  
1 1 1 14  -13 9  o 92.102  3.0670 82000.23   5447.56   78822.71   7707.09   85172.72   7700.95   90.241  4.4360 93.822  4.2614 -3.581070      6.151197  
1 1 1 14  -13 10 o 209.920 5.6060 425810.50  22706.53  428366.81  32129.61  423259.91  32094.19  210.475 7.9186 209.214 7.9579 1.261642       11.22645  
1 1 1 14  -13 11 o 81.815  2.8800 64714.23   4543.37   64379.05   6448.26   65044.67   6402.57   81.550  4.1076 81.974  4.0570 -0.4240799     5.773351  
1 1 1 14  -13 12 o 53.642  2.4491 27843.25   2530.43   26762.80   3602.07   28895.95   3555.52   52.525  3.5723 54.599  3.3887 -2.074165      4.923918  
1 1 1 14  -13 13 o 41.233  2.3091 16468.13   1831.35   17860.34   2614.73   15127.54   2565.80   42.890  3.1794 39.434  3.4024 3.455635       4.656673  
1 1 1 14  -13 14 o 150.738 4.5053 219600.09  13100.39  218400.50  17594.33  221092.70  19625.09  150.270 6.0753 151.167 6.7394 -0.8966827     9.073489  
1 1 1 14  -13 15 o 95.194  4.3519 87684.49   7979.33   87684.49   7979.33   0.0000     0.0000    95.194  4.3519 ?       ?      0.000000       4.351902  
1 1 1 14  -13 16 o 57.003  2.5010 31436.33   2746.51   30393.55   3914.15   32447.73   3854.83   55.985  3.6399 57.865  3.4654 -1.879440      5.025757  
1 1 1 14  -13 17 o 40.733  1.8376 16053.76   1441.84   17361.66   1764.51   13425.59   2501.29   42.348  2.1647 37.120  3.5317 5.227448       4.142335  
1 1 1 14  -13 18 o 31.854  2.3055 9849.12    1408.66   9041.49    2004.59   10636.98   1979.92   30.402  3.4767 33.041  3.1406 -2.639429      4.685153  
1 1 1 14  -13 19 o 46.547  2.3951 20976.82   2145.77   22255.62   3043.26   19712.53   3025.97   47.894  3.3106 45.046  3.5059 2.848038       4.822001  
1 1 1 14  -13 20 o 101.010 3.2493 98623.17   6330.19   100073.60  8971.78   97185.31   8932.83   101.700 4.5798 100.216 4.6280 1.483589       6.510989  
1 1 1 14  -13 21 o 85.330  2.7844 70382.90   4582.30   69816.11   6494.04   70944.93   6466.75   84.938  3.9699 85.626  3.9211 -0.6876526     5.579898  
1 1 1 14  -13 22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 14  -13 23 f 60.947  2.5643 35930.93   3011.51   36146.22   4259.21   35715.70   4258.63   61.075  3.6274 60.708  3.6493 0.3674088      5.145375  
1 1 1 14  -12 0  o 189.618 7.2941 347698.31  26660.67  0.0000     0.0000    347698.31  26660.67  ?       ?      189.618 7.2941 0.000000       7.294099  
1 1 1 14  -12 1  o 207.777 7.8866 417464.31  31588.43  417464.31  31588.43  0.0000     0.0000    207.777 7.8866 ?       ?      0.000000       7.886608  
1 1 1 14  -12 2  o 123.238 3.6926 146784.91  8778.41   149800.50  12426.40  143780.70  12402.74  124.446 5.1819 121.911 5.2805 2.534721       7.398345  
1 1 1 14  -12 3  f 373.093 13.473 1345862.00 96917.21  0.0000     0.0000    1345862.00 96917.21  ?       ?      373.093 13.473 0.000000       13.47310  
1 1 1 14  -12 4  o 209.394 7.9294 423983.81  32007.28  0.0000     0.0000    423983.81  32007.28  ?       ?      209.394 7.9294 0.000000       7.929409  
1 1 1 14  -12 5  o 235.592 6.2102 536318.00  28230.59  548086.62  39938.80  524566.81  39909.37  238.087 8.7008 232.908 8.8891 5.178558       12.43869  
1 1 1 14  -12 6  o 124.331 3.8339 149407.00  9194.61   143832.91  12601.66  155752.91  13445.61  121.930 5.3648 126.885 5.5001 -4.955460      7.683261  
1 1 1 14  -12 7  o 121.873 3.8810 143568.41  9122.72   151705.00  12906.79  135445.20  12896.16  125.229 5.3492 118.300 5.6612 6.928680       7.788621  
1 1 1 14  -12 8  o 172.249 4.7453 286711.19  15770.36  285620.81  22291.86  287803.81  22313.46  171.855 6.7297 172.512 6.7104 -0.6572266     9.503560  
1 1 1 14  -12 9  o 34.918  2.2667 11823.25   1520.28   11231.83   2153.13   12411.27   2146.90   33.943  3.3274 35.713  3.1449 -1.770500      4.578400  
1 1 1 14  -12 10 o 131.330 3.9865 166696.00  10099.02  158870.00  14890.64  173361.91  13742.68  128.127 6.0348 133.885 5.3257 -5.758728      8.048740  
1 1 1 14  -12 11 o 50.717  2.0345 24877.54   1988.62   24608.73   2482.36   25359.09   3322.50   50.418  2.5578 51.135  3.3835 -0.7168884     4.241529  
1 1 1 14  -12 12 o 35.637  1.7528 12293.00   1202.62   11885.80   1435.11   13253.35   2203.92   35.020  2.1321 36.916  3.1206 -1.896610      3.779392  
1 1 1 14  -12 13 o 65.484  2.6093 41472.76   3293.22   43697.70   4684.63   39298.97   4630.47   67.174  3.6246 63.683  3.7821 3.490120       5.238486  
1 1 1 14  -12 14 o 180.859 4.9385 316085.50  17232.97  313464.00  24408.55  318691.00  24333.82  180.037 7.0337 181.538 6.9537 -1.500198      9.890790  
1 1 1 14  -12 15 o 53.654  2.4498 27854.92   2531.65   22641.60   3603.53   32935.91   3557.50   48.266  3.8991 58.317  3.1707 -10.05086      5.025598  
1 1 1 14  -12 16 o 26.479  2.2704 6820.20    1149.80   7811.37    1667.17   5921.09    1587.86   28.272  3.1044 24.523  3.4479 3.749372       4.639575  
1 1 1 14  -12 17 o 63.757  2.5943 39316.96   3187.67   41750.73   4534.99   36940.20   4481.57   65.657  3.5902 61.736  3.7770 3.921425       5.211061  
1 1 1 14  -12 18 o 49.970  2.4240 24168.27   2332.27   23687.51   3314.32   24639.86   3282.57   49.405  3.4963 50.401  3.3922 -0.9953651     4.871442  
1 1 1 14  -12 19 f 25.274  2.3355 6220.77    1127.08   7782.94    1599.26   4679.28    1588.65   28.234  2.9779 21.678  3.9398 6.555910       4.938583  
1 1 1 14  -12 20 o 21.116  1.5436 4328.33    625.104   4928.76    996.942   3939.33    802.442   22.472  2.3310 20.089  2.0993 2.383432       3.137002  
1 1 1 14  -12 21 o 71.745  3.3717 49813.36   4658.62   0.0000     0.0000    49813.36   4658.62   ?       ?      71.745  3.3717 0.000000       3.371709  
1 1 1 14  -12 22 o 84.493  2.9407 69019.44   4791.21   71988.29   6780.54   66058.88   6771.06   86.247  4.0825 82.602  4.2590 3.645470       5.899630  
1 1 1 14  -12 23 o 17.327  2.4081 2954.58    784.042   3117.28    1113.42   2794.56    1104.24   17.672  3.3857 16.697  3.5348 0.9748363      4.894716  
1 1 1 14  -11 0  o 80.512  4.0831 62753.81   6327.91   62753.81   6327.91   0.0000     0.0000    80.512  4.0831 ?       ?      0.000000       4.083087  
1 1 1 14  -11 1  o 86.520  2.9794 72367.62   4970.85   67553.94   7033.95   77170.06   7025.75   83.528  4.3758 89.304  4.0845 -5.776306      5.985901  
1 1 1 14  -11 2  o 93.935  3.0648 85293.05   5552.38   86943.19   7750.83   83553.64   7957.75   94.794  4.2446 92.915  4.4477 1.879471       6.148088  
1 1 1 14  -11 3  o 175.771 4.8355 298554.19  16398.43  283406.81  23205.30  313664.00  23176.48  171.174 7.0347 180.109 6.6748 -8.934204      9.697382  
1 1 1 14  -11 4  o 97.998  4.5273 92931.36   8545.07   92931.36   8545.07   0.0000     0.0000    97.998  4.5273 ?       ?      0.000000       4.527333  
1 1 1 14  -11 5  f 136.940 4.1549 181242.91  10975.29  188644.91  16264.39  175054.20  14871.74  139.642 6.0454 134.521 5.7377 5.120499       8.334732  
1 1 1 14  -11 6  o 112.717 3.4706 122798.10  7545.84   108512.10  10677.34  137052.59  10665.53  105.879 5.2381 119.046 4.6481 -13.16686      7.003048  
1 1 1 14  -11 7  o 66.474  3.7327 42802.28   4772.63   42802.28   4772.63   0.0000     0.0000    66.474  3.7327 ?       ?      0.000000       3.732725  
1 1 1 14  -11 8  o 75.288  2.7691 54807.54   4019.28   53623.62   5681.81   55993.39   5686.43   74.415  3.9680 76.051  3.8846 -1.635399      5.552931  
1 1 1 14  -11 9  o 170.066 6.6537 279704.50  21810.88  0.0000     0.0000    279704.50  21810.88  ?       ?      170.066 6.6537 0.000000       6.653722  
1 1 1 14  -11 10 o 125.721 3.7297 152756.91  9045.57   149103.09  12793.05  156409.80  12791.69  124.148 5.3484 127.165 5.2198 -3.016396      7.473412  
1 1 1 14  -11 11 o 45.899  2.3540 20396.26   2079.67   18695.53   2950.13   22076.30   2932.14   43.861  3.5121 47.708  3.2010 -3.846359      4.752014  
1 1 1 14  -11 12 o 62.399  2.5625 37660.05   3081.41   39768.54   4375.19   35584.80   4340.56   64.077  3.5495 60.592  3.7274 3.485809       5.147086  
1 1 1 14  -11 13 o 111.170 5.0387 119582.30  10789.66  119582.30  10789.66  0.0000     0.0000    111.170 5.0387 ?       ?      0.000000       5.038723  
1 1 1 14  -11 14 o 149.655 4.4226 216452.30  12767.95  234090.09  17168.69  194626.91  19098.27  155.596 5.7233 141.799 6.9957 13.79671       9.038639  
1 1 1 14  -11 15 o 52.357  3.4722 26586.45   3491.00   26586.45   3491.00   0.0000     0.0000    52.357  3.4722 ?       ?      0.000000       3.472192  
1 1 1 14  -11 16 o 81.390  4.0887 64126.84   6406.13   64126.84   6406.13   0.0000     0.0000    81.390  4.0887 ?       ?      0.000000       4.088712  
1 1 1 14  -11 17 o 62.479  3.6782 37824.30   4418.54   37824.30   4418.54   0.0000     0.0000    62.479  3.6782 ?       ?      0.000000       3.678244  
1 1 1 14  -11 18 o 107.429 4.7786 111661.40  9889.30   111661.40  9889.30   0.0000     0.0000    107.429 4.7786 ?       ?      0.000000       4.778610  
1 1 1 14  -11 19 o 46.394  2.3859 20838.44   2130.47   20838.44   2130.47   0.0000     0.0000    46.394  2.3859 ?       ?      0.000000       2.385873  
1 1 1 14  -11 20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 14  -11 21 o 61.683  2.5734 36803.63   3058.82   36140.29   4332.19   37463.07   4319.48   61.067  3.6907 62.183  3.6125 -1.116127      5.164409  
1 1 1 14  -11 22 o 31.577  2.2732 9677.75    1376.95   10382.00   1952.52   8980.98    1942.14   32.640  3.1361 30.310  3.3751 2.329590       4.607215  
1 1 1 14  -11 23 o 69.124  2.6892 46207.55   3583.10   47438.56   5072.95   44982.04   5061.62   69.990  3.7670 68.143  3.8620 1.846962       5.394976  
1 1 1 14  -10 0  o 175.236 6.8363 296964.31  23090.90  296964.31  23090.90  0.0000     0.0000    175.236 6.8363 ?       ?      0.000000       6.836332  
1 1 1 14  -10 1  o 52.577  2.4502 26750.42   2481.02   28307.08   3511.76   25199.19   3505.63   54.038  3.3820 50.959  3.5851 3.078892       4.928572  
1 1 1 14  -10 2  o 53.528  1.8399 27699.45   1899.15   30099.11   2690.99   25318.17   2680.66   55.775  2.5047 51.133  2.7245 4.642052       3.700830  
1 1 1 14  -10 3  o 123.907 3.7059 148381.70  8857.93   140013.30  12540.74  156713.41  12513.32  120.295 5.4120 127.293 5.1006 -6.998611      7.436797  
1 1 1 14  -10 4  o 30.853  2.2503 9240.32    1331.55   6914.11    1890.09   11532.42   1876.18   26.489  3.8037 34.442  2.8461 -7.952536      4.750658  
1 1 1 14  -10 5  o 74.638  3.4716 53909.14   4990.33   53909.14   4990.33   0.0000     0.0000    74.638  3.4716 ?       ?      0.000000       3.471597  
1 1 1 14  -10 6  o 59.154  2.5268 33850.65   2879.94   34708.47   4083.22   33001.49   4062.56   59.849  3.5487 58.349  3.6232 1.500134       5.071549  
1 1 1 14  -10 7  o 137.338 3.9789 182282.00  10542.01  189699.41  14913.01  174873.20  14904.30  140.054 5.5245 134.451 5.7534 5.602829       7.976301  
1 1 1 14  -10 8  o 108.495 3.3825 113773.30  7078.60   120886.70  10006.27  106647.40  10015.04  111.793 4.6449 104.977 4.9540 6.816521       6.790969  
1 1 1 14  -10 9  o 113.177 3.5232 123804.00  7691.16   106510.90  11083.40  139866.09  10681.60  104.882 5.4911 120.265 4.6076 -15.38221      7.168090  
1 1 1 14  -10 10 o 114.185 3.4924 126014.80  7692.24   126016.90  10875.35  126012.80  10881.59  114.132 4.9458 114.130 4.9488 0.2006531E-02  6.996526  
1 1 1 14  -10 11 o 104.530 4.6778 105717.90  9419.16   105717.90  9419.16   0.0000     0.0000    104.530 4.6778 ?       ?      0.000000       4.677828  
1 1 1 14  -10 12 o 94.770  3.1105 86817.64   5685.11   85583.49   8054.38   88042.98   8025.61   94.039  4.4476 95.388  4.3683 -1.348328      6.234011  
1 1 1 14  -10 13 o 22.818  1.5893 5052.00    695.994   5807.71    827.030   3217.73    1288.48   24.461  1.7625 17.913  3.8401 6.548714       4.225227  
1 1 1 14  -10 14 o 87.060  2.9670 73272.62   4981.19   76925.95   7069.41   69670.40   7019.79   89.161  4.1167 84.834  4.2988 4.327332       5.952057  
1 1 1 14  -10 15 o 14.293  2.4616 2028.86    654.939   2128.76    931.272   1931.10    921.257   14.557  3.3780 13.870  3.4529 0.6869020      4.830459  
1 1 1 14  -10 16 o 36.564  2.2723 12959.56   1596.59   10718.02   2275.36   15133.66   2240.87   33.120  3.6161 39.478  2.9608 -6.358353      4.673604  
1 1 1 14  -10 17 o 21.522  2.3087 4523.98    944.592   3510.18    1376.80   5425.55    1298.36   18.715  3.9344 23.524  2.9207 -4.808390      4.900000  
1 1 1 14  -10 18 o 105.409 4.7201 107504.30  9584.13   107504.30  9584.13   0.0000     0.0000    105.409 4.7201 ?       ?      0.000000       4.720066  
1 1 1 14  -10 19 o 68.380  3.7934 45288.81   4989.78   45288.81   4989.78   0.0000     0.0000    68.380  3.7934 ?       ?      0.000000       3.793400  
1 1 1 14  -10 20 o 55.143  1.9103 29396.75   2031.27   27703.01   2872.22   31091.50   2873.08   53.490  2.7901 56.683  2.6318 -3.192940      3.835486  
1 1 1 14  -10 21 o 104.582 3.3371 105720.40  6731.42   106859.90  9465.25   104554.30  9575.03   105.094 4.6753 103.947 4.7826 1.147057       6.688198  
1 1 1 14  -10 22 o 20.675  2.3037 4178.70    904.204   4679.73    1280.09   3679.78    1277.39   21.792  3.1315 19.213  3.5742 2.579084       4.751929  
1 1 1 14  -9  0  o 81.467  2.9003 64167.02   4555.75   60228.18   6432.38   68131.49   6453.28   78.863  4.2390 83.904  3.9941 -5.040947      5.824275  
1 1 1 14  -9  1  o 107.760 3.4136 112239.90  7094.96   111835.50  9942.31   112659.50  10127.83  107.512 4.8006 107.905 4.8727 -0.3929062     6.840235  
1 1 1 14  -9  2  o 118.221 3.6657 135085.80  8359.02   128264.70  12117.99  141277.91  11545.65  115.124 5.4661 120.857 4.9572 -5.733406      7.379192  
1 1 1 14  -9  3  o 233.510 8.7346 527253.38  39320.05  527253.38  39320.05  0.0000     0.0000    233.510 8.7346 ?       ?      0.000000       8.734626  
1 1 1 14  -9  4  o 43.757  2.3483 18541.83   1977.15   17119.22   2805.73   19945.11   2786.59   41.961  3.4941 45.335  3.2034 -3.374748      4.740280  
1 1 1 14  -9  5  o 139.013 4.4027 186786.80  11804.86  196413.09  16698.97  177170.70  16690.23  142.492 6.0823 135.304 6.4056 7.188095       8.833236  
1 1 1 14  -9  6  o 128.418 3.7974 159379.91  9407.29   145756.80  13322.34  172928.00  13285.56  122.732 5.6358 133.724 5.1541 -10.99252      7.637207  
1 1 1 14  -9  7  o 46.031  2.3632 20513.28   2093.72   16073.64   2966.73   24918.55   2955.23   40.620  3.8270 50.709  3.0315 -10.08937      4.882222  
1 1 1 14  -9  8  o 140.590 4.0489 191014.70  10981.75  190474.09  15531.35  191555.20  15529.72  140.331 5.7431 140.730 5.7260 -0.3990479     8.109883  
1 1 1 14  -9  9  o 71.253  2.5470 49086.13   3499.14   43804.39   4645.51   56012.44   5319.81   67.258  3.5895 76.076  3.6314 -8.818497      5.106058  
1 1 1 14  -9  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 14  -9  11 o 133.313 4.0270 171767.09  10355.94  158738.09  15296.63  182791.91  14071.03  128.065 6.2034 137.485 5.3096 -9.419495      8.165369  
1 1 1 14  -9  12 o 78.083  2.6613 58941.20   4007.24   61130.31   5418.45   56298.47   5953.43   79.487  3.5386 76.249  4.0576 3.238396       5.383880  
1 1 1 14  -9  13 o 100.969 4.5829 98643.73   8912.98   98643.73   8912.98   0.0000     0.0000    100.969 4.5829 ?       ?      0.000000       4.582886  
1 1 1 14  -9  14 o 32.841  2.2412 10463.12   1412.91   8386.19    2011.55   12485.64   1985.03   29.245  3.6403 35.842  2.8923 -6.597622      4.649391  
1 1 1 14  -9  15 o 92.579  3.0725 82852.49   5485.79   76779.00   7781.82   88852.45   7734.56   89.055  4.5397 95.834  4.1892 -6.779266      6.177286  
1 1 1 14  -9  16 o 106.492 3.3360 109612.20  6852.27   110501.90  9722.84   108734.20  9658.63   106.871 4.7225 106.011 4.7297 0.8602600      6.683712  
1 1 1 14  -9  17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 14  -9  18 o 59.140  3.6000 33897.38   4092.19   33897.38   4092.19   0.0000     0.0000    59.140  3.6000 ?       ?      0.000000       3.600046  
1 1 1 14  -9  19 o 49.509  2.0506 23709.33   1956.41   26979.78   3319.01   21967.90   2421.90   52.758  3.2737 47.624  2.6437 5.133533       4.207860  
1 1 1 14  -9  20 o 65.958  2.3915 42063.72   3041.18   41385.03   4737.46   42539.44   3966.30   65.358  3.7693 66.301  3.1063 -0.9426727     4.884346  
1 1 1 14  -9  21 o 28.268  2.2394 7764.14    1212.54   7533.11    1734.03   7985.19    1696.19   27.735  3.3022 28.587  3.1232 -0.8515835     4.545139  
1 1 1 14  -9  22 o 57.541  2.5155 32032.41   2788.55   33006.59   3957.80   31072.08   3929.56   58.359  3.5282 56.611  3.6131 1.747837       5.050027  
1 1 1 14  -8  0  o 40.508  2.3267 15896.80   1812.51   12472.78   2558.37   19347.24   2568.22   35.743  3.7627 44.662  2.9949 -8.918900      4.809105  
1 1 1 14  -8  1  o 126.768 3.7727 155311.00  9225.95   159050.00  13039.53  151562.91  13055.40  128.233 5.2767 125.167 5.4137 3.065712       7.559901  
1 1 1 14  -8  2  o 63.989  3.0268 39626.25   3729.85   39626.25   3729.85   0.0000     0.0000    63.989  3.0268 ?       ?      0.000000       3.026831  
1 1 1 14  -8  3  o 37.905  1.6447 13899.63   1201.10   15244.18   1420.58   10528.71   2249.33   39.690  1.8585 32.823  3.6079 6.866447       4.058452  
1 1 1 14  -8  4  o 126.962 3.8667 155793.59  9469.81   135369.09  13875.50  173601.70  12956.35  118.245 6.0968 133.990 5.0159 -15.74504      7.894966  
1 1 1 14  -8  5  o 224.123 5.9458 485377.00  25712.44  477124.91  36385.59  493608.41  36340.20  222.126 8.4977 225.941 8.3427 -3.815674      11.90851  
1 1 1 14  -8  6  o 184.470 5.0290 328831.69  17899.09  322752.91  25338.87  334885.81  25287.47  182.683 7.1963 186.096 7.0489 -3.412872      10.07345  
1 1 1 14  -8  7  o 137.601 6.1835 183198.50  16390.00  183198.50  16390.00  0.0000     0.0000    137.601 6.1835 ?       ?      0.000000       6.183541  
1 1 1 14  -8  8  o 174.101 4.7954 292907.50  16107.99  247926.59  22789.72  337812.91  22770.58  160.066 7.3924 186.935 6.3165 -26.86893      9.723468  
1 1 1 14  -8  9  o 216.551 8.1641 453457.59  34081.46  453457.59  34081.46  0.0000     0.0000    216.551 8.1641 ?       ?      0.000000       8.164071  
1 1 1 14  -8  10 o 76.436  2.7895 56489.59   4110.72   57824.38   5814.40   55155.67   5812.48   77.286  3.9083 75.472  4.0022 1.814110       5.593970  
1 1 1 14  -8  11 o 171.404 4.7247 283902.69  15624.48  281056.19  22099.58  286747.50  22093.12  170.474 6.7259 172.197 6.6561 -1.722748      9.462616  
1 1 1 14  -8  12 o 81.680  2.8721 64500.71   4523.38   66303.94   6406.29   62707.89   6387.79   82.767  4.0199 80.481  4.1236 2.286446       5.758837  
1 1 1 14  -8  13 o 115.931 3.5230 129898.20  7878.51   138328.80  11158.23  121516.70  11125.63  119.592 4.8413 112.062 5.1547 7.529472       7.071700  
1 1 1 14  -8  14 o 110.775 4.8567 118719.00  10364.62  118719.00  10364.62  0.0000     0.0000    110.775 4.8567 ?       ?      0.000000       4.856655  
1 1 1 14  -8  15 o 91.385  3.0467 80729.05   5369.36   81154.35   7615.64   80308.67   7571.39   91.574  4.3184 91.095  4.3161 0.4793243      6.105528  
1 1 1 14  -8  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 14  -8  17 o 70.181  2.6845 47629.71   3631.77   44541.27   5160.53   50660.34   5112.00   67.802  3.9584 72.340  3.6712 -4.537514      5.398731  
1 1 1 14  -8  18 o 77.801  4.0027 58602.96   5993.93   58602.96   5993.93   0.0000     0.0000    77.801  4.0027 ?       ?      0.000000       4.002748  
1 1 1 14  -8  19 o 72.720  2.7343 51135.12   3833.16   50484.27   5434.89   51779.32   5407.02   72.201  3.9124 73.127  3.8422 -0.9266129     5.483534  
1 1 1 14  -8  20 o 92.439  3.0814 82602.16   5493.25   86317.63   7778.96   78906.38   7758.34   94.451  4.2758 90.287  4.4634 4.163528       6.180914  
1 1 1 14  -8  21 o 38.914  2.3092 14673.59   1727.58   14864.90   2447.48   14483.63   2438.87   39.099  3.2713 38.588  3.3045 0.5110703      4.649830  
1 1 1 14  -8  22 o 36.234  2.2937 12728.03   1596.79   14274.81   2262.11   11191.90   2254.31   38.325  3.0823 33.865  3.4972 4.460472       4.661648  
1 1 1 14  -7  0  o 204.498 5.8589 404143.59  23114.85  376843.19  35570.49  424098.81  30411.15  197.330 9.3607 209.437 7.5311 -12.10718      12.01415  
1 1 1 14  -7  1  o 213.223 8.0690 439633.81  33166.67  439633.81  33166.67  0.0000     0.0000    213.223 8.0690 ?       ?      0.000000       8.069035  
1 1 1 14  -7  2  o 88.890  3.0263 76384.44   5187.45   82050.73   7337.59   70722.59   7334.73   92.088  4.1365 85.465  4.4593 6.623032       6.082443  
1 1 1 14  -7  3  o 119.373 3.6119 137725.00  8317.14   132242.50  11773.50  143186.59  11750.96  116.910 5.2279 121.670 5.0118 -4.759827      7.242125  
1 1 1 14  -7  4  o 164.561 4.5819 261691.70  14547.17  251851.59  20593.96  271491.41  20551.72  161.364 6.6226 167.558 6.3627 -6.193878      9.183830  
1 1 1 14  -7  5  o 84.384  2.9395 68840.46   4783.00   64942.27   6782.63   72696.50   6745.87   81.896  4.3036 86.673  4.0413 -4.776840      5.903632  
1 1 1 14  -7  6  o 27.254  1.6763 7199.67    878.049   6362.10    1018.26   9628.35    1733.94   25.584  2.0788 31.445  2.8875 -5.860912      3.557958  
1 1 1 14  -7  7  o 188.448 5.1212 343166.31  18620.60  332551.31  26364.33  353731.81  26302.79  185.433 7.3768 191.265 7.1334 -5.832336      10.26173  
1 1 1 14  -7  8  o 214.563 8.0958 445171.31  33486.11  0.0000     0.0000    445171.31  33486.11  ?       ?      214.563 8.0958 0.000000       8.095802  
1 1 1 14  -7  9  o 59.824  2.5398 34620.88   2927.67   31727.94   4148.87   37490.16   4131.87   57.197  3.7771 62.214  3.4525 -5.017040      5.117263  
1 1 1 14  -7  10 o 29.411  1.5681 8376.42    887.422   7654.61    1754.89   8624.42    1028.64   27.960  3.3144 29.832  1.7937 -1.872196      3.768672  
1 1 1 14  -7  11 o 86.453  2.9643 72255.89   4941.93   69990.95   6996.93   74510.52   6980.98   85.030  4.2746 87.746  4.1312 -2.716003      5.944717  
1 1 1 14  -7  12 o 58.690  3.5760 33383.84   4033.92   33383.84   4033.92   0.0000     0.0000    58.690  3.5760 ?       ?      0.000000       3.576021  
1 1 1 14  -7  13 o 148.745 4.2179 213812.50  12104.01  225499.80  17137.59  202179.41  17097.78  152.707 5.8218 144.570 6.1379 8.136826       8.459769  
1 1 1 14  -7  14 o 122.165 5.1848 144369.70  12204.57  144369.70  12204.57  0.0000     0.0000    122.165 5.1848 ?       ?      0.000000       5.184826  
1 1 1 14  -7  15 o 89.883  4.2675 78186.44   7386.52   0.0000     0.0000    78186.44   7386.52   ?       ?      89.883  4.2675 0.000000       4.267517  
1 1 1 14  -7  16 o 63.711  2.3151 39246.05   2843.74   39994.10   3701.81   38168.98   4441.89   64.288  2.9898 62.764  3.6808 1.523956       4.742060  
1 1 1 14  -7  17 o 154.355 4.3394 230241.00  12922.67  242961.30  18309.77  217615.70  18241.26  158.511 5.9921 149.990 6.3115 8.521149       8.702906  
1 1 1 14  -7  18 o 38.229  2.2775 14162.01   1673.79   16435.07   2390.69   11976.50   2344.19   41.144  3.0300 35.043  3.5112 6.101898       4.637775  
1 1 1 14  -7  19 o 31.389  2.2510 9562.72    1355.47   11082.90   1926.47   8072.31    1907.52   33.747  2.9868 28.699  3.5150 5.047661       4.612582  
1 1 1 14  -7  20 o 30.745  1.6148 9152.48    955.407   9672.52    1121.06   7772.44    1826.23   31.596  1.8453 28.164  3.4282 3.432329       3.893286  
1 1 1 14  -7  21 o 45.049  2.3651 19649.88   2050.44   21637.62   2906.11   17679.45   2893.44   47.229  3.2052 42.642  3.5456 4.586735       4.779605  
1 1 1 14  -7  22 o 39.938  2.3215 15454.06   1782.87   16115.41   2524.66   14796.16   2518.06   40.724  3.2367 38.999  3.3766 1.725330       4.677366  
1 1 1 14  -6  0  o 142.890 5.8325 197482.20  16060.98  197482.20  16060.98  0.0000     0.0000    142.890 5.8325 ?       ?      0.000000       5.832481  
1 1 1 14  -6  1  o 184.661 5.3434 329543.91  19035.39  305685.09  29044.89  347507.50  25202.39  177.723 8.4870 189.581 6.8951 -11.85855      10.93488  
1 1 1 14  -6  2  o 171.545 4.7447 284371.41  15703.45  283042.41  22208.10  285700.41  22207.97  171.076 6.7351 171.880 6.7033 -0.8038940     9.502366  
1 1 1 14  -6  3  o 193.251 5.2335 360878.91  19513.98  348295.31  27609.68  373439.31  27584.21  189.771 7.5486 196.523 7.2806 -6.751190      10.48760  
1 1 1 14  -6  4  o 29.822  2.2429 8636.17    1282.28   7881.58    1821.93   9376.82    1805.02   28.368  3.3929 31.012  3.0534 -2.644518      4.564510  
1 1 1 14  -6  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 14  -6  6  o 151.824 4.2977 222754.70  12588.36  229997.09  17834.12  215563.20  17771.31  154.217 5.9995 149.285 6.1775 4.932297       8.611396  
1 1 1 14  -6  7  o 102.086 3.2707 100733.80  6439.79   91071.64   9138.29   110265.70  9076.49   96.993  4.8944 106.770 4.4114 -9.777367      6.589057  
1 1 1 14  -6  8  o 187.089 5.0857 338233.50  18357.87  347214.81  25998.30  329302.31  25925.74  189.493 7.1170 184.527 7.2895 4.966415       10.18764  
1 1 1 14  -6  9  o 156.182 4.3933 235723.80  13237.87  242799.91  18748.27  228688.50  18694.19  158.452 6.1384 153.765 6.3087 4.687515       8.802283  
1 1 1 14  -6  10 o 21.065  2.2534 4333.54    902.451   3636.21    1283.02   5016.36    1269.60   19.091  3.6122 22.597  2.9820 -3.505768      4.684000  
1 1 1 14  -6  11 o 95.260  3.1296 87717.22   5749.64   88149.15   8147.70   87288.77   8114.84   95.442  4.4325 94.974  4.4366 0.4681244      6.271391  
1 1 1 14  -6  12 f 50.943  2.4130 25115.47   2367.23   25717.13   3363.11   24524.66   3332.65   51.495  3.4008 50.278  3.4532 1.216957       4.846684  
1 1 1 14  -6  13 f 146.656 5.9290 208022.30  16757.74  208022.30  16757.74  0.0000     0.0000    146.656 5.9290 ?       ?      0.000000       5.929002  
1 1 1 14  -6  14 o 39.182  3.2383 14925.64   2428.50   0.0000     0.0000    14925.64   2428.50   ?       ?      39.182  3.2383 0.000000       3.238262  
1 1 1 14  -6  15 o 47.488  2.3708 21829.99   2167.35   20291.25   3084.18   23331.21   3046.35   45.706  3.5213 49.049  3.2341 -3.343006      4.781083  
1 1 1 14  -6  16 o 78.655  2.8176 59815.50   4273.07   66902.95   6073.96   52870.58   6012.58   83.152  3.7924 73.875  4.2321 9.277092       5.682705  
1 1 1 14  -6  17 o 77.193  2.6753 57607.01   3982.25   63720.75   5951.74   52651.48   5358.40   81.145  3.8086 73.746  3.7750 7.399399       5.362453  
1 1 1 14  -6  18 o 86.946  2.9749 73080.68   4987.82   71269.83   7075.90   74869.12   7031.98   85.805  4.2837 87.957  4.1515 -2.151588      5.965304  
1 1 1 14  -6  19 o 41.760  2.3247 16891.29   1867.43   16444.25   2650.87   17331.70   2631.14   41.130  3.3668 42.241  3.2503 -1.111607      4.679722  
1 1 1 14  -6  20 o 52.431  2.4466 26601.95   2470.45   29796.65   3502.54   23439.14   3485.01   55.453  3.2853 49.130  3.7003 6.323204       4.948295  
1 1 1 14  -6  21 o 22.609  2.2718 4985.77    978.509   6075.11    1386.64   3905.23    1381.03   24.910  2.9389 19.784  3.7518 5.126184       4.765863  
1 1 1 14  -5  0  o 108.587 3.3986 113967.90  7118.21   114802.10  10091.14  113141.80  10042.36  108.931 4.8087 108.139 4.8208 0.7926407      6.809103  
1 1 1 14  -5  1  f 168.978 4.6878 275926.50  15282.95  282396.41  21625.21  269470.81  21601.51  170.887 6.5649 166.919 6.7149 3.968521       9.390821  
1 1 1 14  -5  2  o 225.240 5.9796 490227.59  25987.29  458057.31  36754.82  522386.50  36748.34  217.625 8.7633 232.448 8.1990 -14.82344      12.00078  
1 1 1 14  -5  3  o 81.765  2.9003 64637.46   4572.51   65817.71   6478.97   63466.24   6454.12   82.459  4.0812 80.966  4.1414 1.493149       5.814419  
1 1 1 14  -5  4  o 188.279 5.1208 342552.09  18602.43  328155.69  26333.15  356893.19  26282.54  184.199 7.4178 192.120 7.0960 -7.920868      10.26529  
1 1 1 14  -5  5  o 186.929 5.0840 337655.00  18336.03  344580.09  25961.41  330762.31  25900.82  188.771 7.1342 184.937 7.2662 3.834290       10.18304  
1 1 1 14  -5  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 14  -5  7  o 101.356 3.2518 99299.77   6356.90   102375.80  9025.97   96272.28   8954.49   102.866 4.5548 99.742  4.6616 3.124634       6.517430  
1 1 1 14  -5  8  o 237.025 6.2559 542864.62  28611.28  518651.91  40506.63  566971.88  40418.45  231.582 9.0747 242.161 8.6566 -10.57858      12.54139  
1 1 1 14  -5  9  f 121.567 3.6591 142832.30  8580.75   141779.91  12171.22  143872.30  12099.12  121.061 5.2182 121.956 5.1487 -0.8946609     7.330692  
1 1 1 14  -5  10 o 58.448  2.5281 33048.53   2846.83   33772.73   4050.26   32341.41   4002.22   59.032  3.5694 57.761  3.6059 1.271404       5.073744  
1 1 1 14  -5  11 o 88.847  3.0198 76311.09   5173.86   75324.46   7345.75   77282.38   7288.47   88.216  4.3250 89.362  4.2354 -1.146156      6.053419  
1 1 1 14  -5  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 14  -5  13 o 152.726 4.3063 225408.41  12688.58  242383.09  17991.68  208611.00  17897.40  158.325 5.8945 146.847 6.3258 11.47800       8.646452  
1 1 1 14  -5  14 o 125.364 3.7301 151890.59  9020.62   146472.00  12800.71  157236.00  12713.91  123.044 5.4001 127.503 5.1741 -4.458740      7.478805  
1 1 1 14  -5  15 o 71.712  2.7135 49728.76   3751.15   49349.82   5341.38   50097.52   5269.19   71.384  3.8893 71.928  3.8068 -0.5447311     5.442274  
1 1 1 14  -5  16 f 38.765  2.2884 14560.80   1705.54   13948.37   2437.82   15147.96   2386.99   37.857  3.3696 39.481  3.1569 -1.624283      4.617381  
1 1 1 14  -5  17 o 23.570  2.2514 5413.46    1012.39   4166.07    1442.98   6622.74    1420.76   20.444  3.7944 26.031  2.8740 -5.586447      4.759966  
1 1 1 14  -5  18 o 88.708  3.0112 76071.52   5151.15   74961.37   7315.23   77163.41   7254.80   88.003  4.3175 89.294  4.2189 -1.290993      6.036559  
1 1 1 14  -5  19 o 27.879  2.2518 7554.12    1202.06   8169.60    1707.80   6949.81    1692.24   28.921  3.1063 26.616  3.3675 2.304773       4.581402  
1 1 1 14  -5  20 f 21.693  2.2773 4594.17    939.833   4285.22    1334.72   4897.99    1323.59   20.790  3.4448 22.300  3.1619 -1.510027      4.675953  
1 1 1 14  -5  21 o 53.551  2.4686 27750.10   2546.16   28638.20   3615.04   26875.85   3586.75   54.349  3.4622 52.638  3.5491 1.711632       4.958147  
1 1 1 14  -4  0  o 136.762 3.9775 180759.00  10494.03  180912.91  14876.03  180606.50  14805.81  136.762 5.6445 136.647 5.6225 0.1151581      7.967017  
1 1 1 14  -4  1  o 78.944  2.8590 60257.68   4351.58   49481.12   6169.77   70925.14   6138.47   71.443  4.4945 85.623  3.7212 -14.17960      5.835044  
1 1 1 14  -4  2  o 120.973 3.6576 141440.20  8535.27   141021.91  12080.75  141857.20  12060.66  120.737 5.1932 121.096 5.1691 -0.3587418     7.327274  
1 1 1 14  -4  3  o 87.582  3.0093 74156.02   5082.31   70170.73   7201.72   78109.94   7173.31   85.133  4.3952 89.844  4.1454 -4.711060      6.041729  
1 1 1 14  -4  4  o 189.668 5.1544 347622.19  18862.54  338474.31  26709.08  356724.41  26642.35  187.078 7.4074 192.071 7.1953 -4.993057      10.32676  
1 1 1 14  -4  5  o 88.917  3.0253 76431.57   5187.38   71120.08   7366.22   81656.97   7306.28   85.705  4.4659 91.867  4.1288 -6.161552      6.082011  
1 1 1 14  -4  6  o 52.015  2.4443 26183.01   2448.53   26358.26   3484.83   26012.14   3441.08   52.131  3.4814 51.787  3.4605 0.3435402      4.908726  
1 1 1 14  -4  7  o 122.910 3.6867 146003.70  8741.16   143936.00  12401.32  148045.20  12322.78  121.977 5.2770 123.714 5.1691 -1.736656      7.386939  
1 1 1 14  -4  8  f 178.922 6.9352 309583.81  23918.12  0.0000     0.0000    309583.81  23918.12  ?       ?      178.922 6.9352 0.000000       6.935171  
1 1 1 14  -4  9  f 38.580  2.3043 14423.71   1709.01   14973.32   2440.58   13894.91   2393.90   39.244  3.2493 37.789  3.3138 1.455292       4.641053  
1 1 1 14  -4  10 o 138.035 5.6944 184295.80  15147.16  184295.80  15147.16  0.0000     0.0000    138.035 5.6944 ?       ?      0.000000       5.694380  
1 1 1 14  -4  11 o 65.387  3.7099 41416.65   4665.51   0.0000     0.0000    41416.65   4665.51   ?       ?      65.387  3.7099 0.000000       3.709923  
1 1 1 14  -4  12 o 29.695  2.2658 8563.97    1289.53   7937.29    1846.51   9160.59    1801.67   28.465  3.4279 30.646  3.0862 -2.180742      4.612503  
1 1 1 14  -4  13 o 65.441  2.6232 41419.18   3308.57   44465.63   4727.83   38495.34   4631.70   67.763  3.6260 63.024  3.8234 4.738747       5.269369  
1 1 1 14  -4  14 o 86.207  2.9688 71845.98   4935.30   70543.05   7038.55   73106.14   6922.04   85.365  4.2831 86.913  4.1359 -1.547951      5.954042  
1 1 1 14  -4  15 o 111.560 3.4429 120291.10  7408.71   127686.40  10542.49  113075.40  10413.70  114.895 4.7616 108.099 5.0019 6.796127       6.905944  
1 1 1 14  -4  16 o 32.481  2.2466 10236.32   1400.58   14027.97   2016.71   6703.79    1946.58   38.015  2.7659 26.048  3.9971 11.96672       4.860764  
1 1 1 14  -4  17 o 28.149  2.2462 7699.89    1210.93   8539.64    1736.04   6904.16    1689.92   29.578  3.0845 26.526  3.3752 3.052094       4.572281  
1 1 1 14  -4  18 o 58.458  2.5247 33059.67   2843.49   37774.63   4058.94   28515.63   3984.70   62.455  3.3778 54.208  3.8310 8.247276       5.107470  
1 1 1 14  -4  19 o 25.240  2.2675 6201.18    1093.52   5622.17    1558.84   6762.17    1534.38   23.879  3.4828 26.283  3.0813 -2.404268      4.650215  
1 1 1 14  -4  20 o 37.876  2.3128 13904.20   1683.66   13194.65   2401.02   14590.62   2361.58   36.807  3.4168 38.741  3.1845 -1.933872      4.670727  
1 1 1 14  -3  0  o 99.738  3.2308 96156.94   6214.88   85462.34   8825.13   106678.90  8753.63   93.951  4.8807 105.020 4.3253 -11.06866      6.521456  
1 1 1 14  -3  1  o 200.066 5.3939 386776.09  20821.16  380175.91  29478.28  393347.00  29412.97  198.273 7.7133 201.689 7.5648 -3.416061      10.80372  
1 1 1 14  -3  2  o 261.837 9.6877 662912.38  48902.71  0.0000     0.0000    662912.38  48902.71  ?       ?      261.837 9.6877 0.000000       9.687719  
1 1 1 14  -3  3  o 163.299 4.5669 257694.80  14388.28  248637.80  20369.71  266713.50  20326.55  160.331 6.5927 166.076 6.3493 -5.744690      9.153054  
1 1 1 14  -3  4  o 89.190  3.0393 76901.64   5227.46   69353.59   7424.79   84320.77   7361.11   84.626  4.5599 93.358  4.0928 -8.731529      6.127295  
1 1 1 14  -3  5  o 324.659 8.3393 1018451.00 52242.56  1034345.00 73931.17  1002598.00 73833.20  327.080 11.723 322.009 11.893 5.071503       16.69981  
1 1 1 14  -3  6  o 33.518  2.2743 10898.36   1463.49   8627.07    2088.80   13088.35   2051.08   29.657  3.7293 36.701  2.9179 -7.043564      4.735138  
1 1 1 14  -3  7  o 77.010  4.0204 57421.84   5958.48   57421.84   5958.48   0.0000     0.0000    77.010  4.0204 ?       ?      0.000000       4.020354  
1 1 1 14  -3  8  o 128.192 4.0668 158839.91  10055.29  165767.70  14227.55  151926.20  14213.13  130.902 5.6412 125.296 5.8903 5.606316       8.155954  
1 1 1 14  -3  9  o 59.569  3.6623 34393.77   4192.70   34393.77   4192.70   0.0000     0.0000    59.569  3.6623 ?       ?      0.000000       3.662250  
1 1 1 14  -3  10 o 27.408  3.2348 7354.57    1679.23   0.0000     0.0000    7354.57    1679.23   ?       ?      27.408  3.2348 0.000000       3.234778  
1 1 1 14  -3  11 o 102.370 3.2831 101296.50  6482.33   99578.21   9224.33   102973.00  9111.50   101.441 4.7216 103.165 4.5847 -1.724510      6.581247  
1 1 1 14  -3  12 o 13.686  2.5282 1866.50    643.606   2347.30    933.912   1431.61    888.200   15.301  3.2604 12.089  3.5630 3.211702       4.829582  
1 1 1 14  -3  13 o 105.746 3.3474 108084.40  6827.36   104027.40  9731.18   112017.20  9581.26   103.680 4.8737 107.607 4.6213 -3.927490      6.716346  
1 1 1 14  -3  14 o 80.976  2.8811 63395.24   4498.25   65653.77   6434.35   61236.21   6291.04   82.358  4.0580 79.529  4.1100 2.828629       5.775772  
1 1 1 14  -3  15 o 15.543  2.3921 2387.10    695.028   2290.37    1008.79   2474.51    958.942   15.099  3.5241 15.717  3.2661 -0.6180105     4.804843  
1 1 1 14  -3  16 o 181.751 4.9543 319207.81  17373.31  336325.19  24669.63  302365.41  24470.73  186.503 6.8610 176.811 7.1815 9.692551       9.932118  
1 1 1 14  -3  17 o 152.507 4.3026 224764.09  12659.50  242024.80  17994.54  207849.41  17813.30  158.208 5.8999 146.579 6.3075 11.62859       8.636766  
1 1 1 14  -3  18 o 39.758  2.3226 15315.35   1775.54   18415.21   2550.51   12400.46   2473.25   43.564  3.0509 35.650  3.6435 7.913567       4.752158  
1 1 1 14  -3  19 o 41.294  2.3466 16518.34   1863.66   17809.85   2671.11   15293.28   2601.50   42.823  3.2542 39.649  3.4313 3.174465       4.729018  
1 1 1 14  -3  20 o 36.316  2.3097 12786.16   1611.44   13374.48   2312.05   12230.39   2247.17   37.073  3.2625 35.434  3.3226 1.639549       4.656600  
1 1 1 14  -2  0  o 285.259 7.3925 786269.81  40690.90  794401.31  57597.01  778167.12  57494.38  286.638 10.422 283.686 10.513 2.951202       14.80328  
1 1 1 14  -2  1  o 192.441 5.2114 357860.69  19349.98  372971.41  27406.19  342840.41  27324.00  196.401 7.2380 188.278 7.5300 8.122971       10.44457  
1 1 1 14  -2  2  o 125.724 3.7533 152765.00  9102.73   163229.50  12895.24  142371.59  12851.29  129.915 5.1499 121.301 5.5003 8.613380       7.534899  
1 1 1 14  -2  3  o 100.608 3.2447 97840.66   6296.08   100532.50  8955.88   95210.29   8853.01   101.934 4.5610 99.190  4.6344 2.743874       6.502355  
1 1 1 14  -2  4  o 125.319 3.7494 151782.09  9063.93   145361.91  12860.20  158119.41  12776.87  122.574 5.4464 127.860 5.1851 -5.286697      7.519877  
1 1 1 14  -2  5  o 113.001 3.4885 123416.70  7603.83   128296.80  10804.51  118627.80  10703.09  115.165 4.8690 110.726 5.0184 4.439438       6.992189  
1 1 1 14  -2  6  f 218.788 6.2324 462591.81  26306.52  427137.00  40721.45  487986.00  34462.95  210.081 10.066 224.663 7.9557 -14.58257      12.83062  
1 1 1 14  -2  7  o 88.849  3.0341 76314.55   5198.36   72833.38   7394.73   79715.66   7309.20   86.736  4.4293 90.764  4.1812 -4.027481      6.091030  
1 1 1 14  -2  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 14  -2  9  o 26.869  2.2684 7020.97    1166.07   6370.93    1665.27   7646.31    1633.34   25.450  3.4791 27.972  3.0742 -2.521244      4.642750  
1 1 1 14  -2  10 f 104.755 3.3300 106068.60  6728.09   107163.10  9568.09   104998.10  9462.70   105.241 4.7197 104.171 4.7159 1.070526       6.672005  
1 1 1 14  -2  11 o 149.850 4.2601 217002.30  12315.75  224131.80  17489.13  209989.00  17345.94  152.237 5.9602 147.342 6.1092 4.895065       8.535005  
1 1 1 14  -2  12 o 87.626  3.0091 74230.10   5084.65   72601.17   7264.41   75794.63   7119.36   86.601  4.3576 88.499  4.1774 -1.897545      6.036463  
1 1 1 14  -2  13 o 109.507 3.4093 115905.00  7201.31   124885.30  10275.53  107237.10  10095.26  113.628 4.6927 105.266 4.9801 8.362335       6.842697  
1 1 1 14  -2  14 o 94.069  3.1091 85539.70   5640.52   95293.62   8068.98   76218.63   7887.90   99.252  4.2193 88.724  4.6194 10.52780       6.256323  
1 1 1 14  -2  15 o 153.744 4.3539 228426.20  12914.24  223267.30  18375.61  233461.09  18153.41  151.930 6.2763 155.374 6.0616 -3.443954      8.725538  
1 1 1 14  -2  16 o 108.144 3.3774 113038.60  7045.02   123593.20  10070.79  102923.40  9858.90   113.041 4.6229 103.123 4.9650 9.917938       6.784024  
1 1 1 14  -2  17 o 77.425  2.8180 57960.46   4206.55   67248.27   6038.69   49204.91   5863.11   83.368  3.7604 71.256  4.2804 12.11186       5.697563  
1 1 1 14  -2  18 o 153.824 4.3413 228662.50  12883.76  244678.59  18320.19  212990.80  18122.20  159.071 5.9742 148.383 6.3387 10.68823       8.710338  
1 1 1 14  -2  19 o 46.606  2.4113 21029.82   2162.91   21844.96   3112.48   20268.56   3007.84   47.441  3.4202 45.687  3.4342 1.754066       4.846812  
1 1 1 14  -1  0  o 35.586  2.2707 12278.00   1552.38   14799.60   2216.35   9849.58    2175.02   39.037  2.9620 31.733  3.6134 7.304108       4.672285  
1 1 1 14  -1  1  o 103.242 3.2900 103026.50  6551.26   113461.20  9307.74   92781.83   9222.61   108.307 4.4595 97.902  4.8934 10.40528       6.620651  
1 1 1 14  -1  2  o 164.655 6.5181 262198.69  20685.66  262198.69  20685.66  0.0000     0.0000    164.655 6.5181 ?       ?      0.000000       6.518134  
1 1 1 14  -1  3  o 188.074 5.1240 341804.50  18593.42  345299.50  26320.42  338322.91  26269.79  188.965 7.2258 187.041 7.2865 1.923874       10.26184  
1 1 1 14  -1  4  o 191.885 5.2115 355795.50  19294.34  350338.41  27333.18  361215.31  27239.69  190.332 7.4506 193.274 7.3111 -2.941833      10.43854  
1 1 1 14  -1  5  o 91.078  3.0780 80190.67   5406.14   75962.23   7697.82   84305.94   7594.10   88.580  4.5148 93.344  4.2236 -4.763725      6.182437  
1 1 1 14  -1  6  f 99.263  4.6086 95347.15   8810.39   95347.15   8810.39   0.0000     0.0000    99.263  4.6086 ?       ?      0.000000       4.608570  
1 1 1 14  -1  7  o 130.113 5.4234 163756.09  13597.78  0.0000     0.0000    163756.09  13597.78  ?       ?      130.113 5.4234 0.000000       5.423376  
1 1 1 14  -1  8  o 141.122 4.0772 192465.20  11100.18  193949.20  15772.77  191009.00  15624.34  141.606 5.7798 140.527 5.7695 1.078827       8.166532  
1 1 1 14  -1  9  o 47.438  2.4079 21785.53   2198.72   21934.54   3148.98   21643.78   3071.38   47.536  3.4538 47.223  3.3904 0.3131981      4.839771  
1 1 1 14  -1  10 o 132.934 3.8976 170782.80  9995.21   180850.41  14204.07  160907.70  14067.63  136.749 5.3890 128.965 5.6621 7.784058       7.816753  
1 1 1 14  -1  11 f 57.918  2.5382 32453.27   2832.07   31179.56   4056.00   33665.06   3956.18   56.702  3.7246 58.943  3.4911 -2.240368      5.104964  
1 1 1 14  -1  12 o 65.480  2.6361 41469.32   3326.72   43906.85   4772.41   39165.39   4639.77   67.331  3.6842 63.574  3.7964 3.757481       5.290208  
1 1 1 14  -1  13 o 85.572  2.9535 70790.83   4873.54   82002.51   6981.63   60135.62   6806.16   92.070  3.9356 78.788  4.4917 13.28159       5.971999  
1 1 1 14  -1  14 o 56.653  2.5201 31053.57   2750.32   29221.79   3967.37   32748.36   3816.13   54.882  3.7660 58.136  3.4140 -3.253841      5.083109  
1 1 1 14  -1  15 o 126.852 3.7574 155514.80  9194.64   167437.70  13123.73  144020.20  12885.91  131.580 5.1747 122.004 5.4831 9.576508       7.539317  
1 1 1 14  -1  16 o 51.506  2.4529 25674.72   2432.91   25628.65   3522.79   25716.73   3364.02   51.395  3.5715 51.495  3.4018 -0.1001625     4.932307  
1 1 1 14  -1  17 o 114.664 3.5189 127075.40  7782.94   135819.00  11120.02  118679.20  10896.87  118.499 4.8695 110.745 5.1088 7.753395       7.057770  
1 1 1 14  -1  18 o 103.196 3.2901 102936.10  6548.54   117859.80  9364.27   88652.81   9161.14   110.392 4.4013 95.689  4.9745 14.70349       6.642080  
1 1 1 14  -1  19 o 40.831  2.3857 16152.94   1873.02   15915.92   2698.95   16373.14   2601.43   40.449  3.4892 41.045  3.3099 -0.5959892     4.809359  
1 1 1 14  0   0  o 150.411 4.2763 218631.20  12408.89  213461.50  17593.21  223749.09  17504.78  148.555 6.1456 152.106 5.9707 -3.550629      8.568420  
1 1 1 14  0   1  o 141.727 4.0885 194117.80  11178.80  192208.41  15859.85  196002.91  15759.07  140.966 5.8384 142.357 5.7440 -1.390839      8.190297  
1 1 1 14  0   2  o 101.418 3.2745 99420.97   6405.08   89782.59   9089.46   108927.70  9027.16   96.302  4.9035 106.119 4.4145 -9.817459      6.597859  
1 1 1 14  0   3  o 194.983 5.2807 367378.31  19866.41  379021.09  28122.70  355780.59  28068.08  197.985 7.3681 191.801 7.5926 6.183380       10.57999  
1 1 1 14  0   4  o 153.951 4.3766 229042.59  12998.83  197440.91  18422.61  260374.80  18343.89  142.837 6.6972 164.108 5.7972 -21.27026      8.857710  
1 1 1 14  0   5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 14  0   6  o 72.441  2.7619 50745.17   3856.73   49973.34   5506.12   51488.58   5403.79   71.829  3.9849 72.921  3.8509 -1.091347      5.541555  
1 1 1 14  0   7  o 119.096 3.6315 137086.80  8342.71   128036.70  11873.44  145911.59  11724.73  115.026 5.3598 122.826 4.9530 -7.800446      7.297931  
1 1 1 14  0   8  o 127.381 3.7909 156817.91  9315.25   158395.59  13262.86  155282.00  13086.40  127.964 5.3788 126.699 5.3604 1.265411       7.593832  
1 1 1 14  0   9  f 96.744  3.1794 90472.87   5932.12   94735.62   8465.82   86360.86   8314.79   98.951  4.4415 94.461  4.5715 4.490318       6.373831  
1 1 1 14  0   10 o 21.854  2.2931 4662.69    953.413   4810.52    1369.46   4523.65    1328.15   22.075  3.3146 21.392  3.3227 0.6836319      4.693256  
1 1 1 14  0   11 o 53.200  2.4786 27388.05   2539.53   27458.50   3650.62   27321.99   3535.05   53.206  3.5736 53.080  3.4675 0.1259804      4.979362  
1 1 1 14  0   12 o 42.520  2.3458 17510.89   1918.83   20178.33   2771.43   15054.89   2659.32   45.604  3.1665 39.327  3.5393 6.276844       4.749068  
1 1 1 14  0   13 o 82.034  2.9138 65063.45   4608.83   63996.42   6612.01   66071.80   6427.64   81.300  4.2258 82.621  4.0407 -1.320518      5.846702  
1 1 1 14  0   14 o 123.890 3.7051 148341.50  8854.76   154979.80  12642.75  141949.91  12405.67  126.583 5.1827 121.130 5.3162 5.453117       7.424439  
1 1 1 14  0   15 o 121.265 3.6364 142122.20  8506.40   157406.70  12160.87  127479.10  11903.00  127.581 4.9451 114.774 5.3851 12.80730       7.311188  
1 1 1 14  0   16 o 39.197  2.3265 14888.24   1753.17   14663.05   2543.60   15092.03   2419.75   38.817  3.4283 39.404  3.2075 -0.5866852     4.694826  
1 1 1 14  0   17 o 66.395  2.6684 42635.27   3414.54   44464.59   4906.79   40917.68   4754.58   67.754  3.7648 64.985  3.8052 2.769569       5.352850  
1 1 1 14  0   18 f 65.446  2.6590 41426.89   3353.76   45624.02   4825.60   37505.50   4664.38   68.641  3.6535 62.201  3.9027 6.440262       5.345921  
1 1 1 14  1   0  o 102.447 3.2881 101448.80  6496.91   85716.89   9220.89   116958.30  9155.49   94.080  5.0941 109.972 4.3193 -15.89161      6.678816  
1 1 1 14  1   1  o 147.964 4.2313 211575.30  12078.62  193270.00  17130.92  229671.91  17032.99  141.336 6.2920 154.118 5.7328 -12.78232      8.511990  
1 1 1 14  1   2  o 74.469  2.7848 53623.17   3997.93   56764.88   5685.31   50549.89   5623.06   76.576  3.8569 72.240  4.0467 4.335136       5.590295  
1 1 1 14  1   3  o 101.513 4.6602 99713.79   9111.67   99713.79   9111.67   0.0000     0.0000    101.513 4.6602 ?       ?      0.000000       4.660233  
1 1 1 14  1   4  o 230.667 8.6435 514493.50  38435.86  0.0000     0.0000    514493.50  38435.86  ?       ?      230.667 8.6435 0.000000       8.643516  
1 1 1 14  1   5  o 116.350 3.5814 130840.80  8037.65   113152.60  11425.77  148169.30  11309.03  108.112 5.4904 123.783 4.7396 -15.67125      7.253155  
1 1 1 14  1   6  o 118.558 3.6003 135850.20  8233.72   148235.50  11714.69  123758.50  11575.03  123.804 4.9094 113.086 5.3150 10.71817       7.235403  
1 1 1 14  1   7  o 77.600  2.8498 58225.32   4263.55   56434.50   6097.95   59938.02   5963.44   76.336  4.1520 78.688  3.9368 -2.351707      5.721675  
1 1 1 14  1   8  o 158.946 4.4632 244142.09  13686.49  252363.30  19453.54  236084.41  19259.16  161.543 6.2474 156.232 6.3967 5.311203       8.941369  
1 1 1 14  1   9  o 33.404  2.2963 10825.62   1472.32   11402.70   2125.34   10293.14   2041.55   34.209  3.2562 32.482  3.3003 1.727310       4.636273  
1 1 1 14  1   10 o 66.931  2.6825 43326.77   3460.40   41387.38   4968.10   45154.25   4822.63   65.349  3.9551 68.285  3.6705 -2.935448      5.395899  
1 1 1 14  1   11 o 133.964 3.9113 173438.80  10108.19  189952.41  14409.33  157438.50  14183.61  140.155 5.3333 127.559 5.7726 12.59583       7.859234  
1 1 1 14  1   12 o 62.644  2.5913 37958.01   3128.22   44974.42   4517.94   31496.46   4335.62   68.160  3.4434 56.975  3.9651 11.18531       5.251621  
1 1 1 14  1   13 o 30.039  2.2693 8762.88    1306.74   8192.69    1905.12   9269.49    1795.76   28.920  3.4811 30.832  3.0560 -1.912697      4.632195  
1 1 1 14  1   14 o 156.797 4.3814 237583.50  13254.32  265320.59  18893.78  210706.30  18598.58  165.657 5.9153 147.575 6.5421 18.08173       8.819877  
1 1 1 14  1   15 o 37.324  2.3101 13503.13   1656.97   12883.36   2417.01   14052.67   2275.96   36.360  3.4847 38.020  3.1273 -1.659832      4.682203  
1 1 1 14  1   16 o 42.332  2.3614 17357.65   1922.83   20328.70   2777.91   14624.81   2664.23   45.774  3.1619 38.751  3.6013 7.023705       4.792392  
1 1 1 14  1   17 o 42.149  2.4059 17210.15   1950.20   16191.78   2835.76   18124.01   2686.30   40.787  3.6383 43.202  3.2434 -2.414860      4.874063  
1 1 1 14  2   0  o 257.001 6.7186 638214.69  33317.48  656182.00  47155.98  620305.12  47080.19  260.514 9.3883 253.273 9.6430 7.241013       13.45840  
1 1 1 14  2   1  o 91.006  3.0791 80063.57   5403.77   66284.85   7668.44   93654.54   7616.02   82.712  4.8216 98.402  4.0161 -15.68943      6.275146  
1 1 1 14  2   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 14  2   3  o 66.302  3.7978 42587.13   4842.53   0.0000     0.0000    42587.13   4842.53   ?       ?      66.302  3.7978 0.000000       3.797829  
1 1 1 14  2   4  o 82.590  2.9372 65948.96   4677.40   63441.29   6645.52   68410.85   6584.58   80.944  4.2663 84.073  4.0676 -3.128860      5.894606  
1 1 1 14  2   5  o 85.359  2.9774 70441.84   4900.72   71148.02   6984.68   69757.09   6877.89   85.734  4.2316 84.891  4.2084 0.8430862      5.968048  
1 1 1 14  2   6  o 48.266  2.4300 22551.65   2257.73   22437.94   3231.41   22660.10   3155.75   48.077  3.5044 48.323  3.4033 -0.2459145     4.885026  
1 1 1 14  2   7  o 46.310  2.4122 20764.34   2149.87   17926.76   3083.00   23450.24   2999.47   42.923  3.7570 49.178  3.1752 -6.254589      4.919067  
1 1 1 14  2   8  o 121.358 3.6652 142341.80  8580.10   145854.80  12226.48  138932.91  12043.78  122.794 5.1673 119.837 5.2165 2.956551       7.342599  
1 1 1 14  2   9  o 37.232  2.3181 13437.11   1658.51   14513.13   2393.42   12443.17   2300.33   38.633  3.2377 35.739  3.3728 2.894386       4.675294  
1 1 1 14  2   10 o 33.369  2.2926 10802.94   1468.44   12156.50   2124.16   9563.96    2032.27   35.342  3.1450 31.285  3.4193 4.056688       4.645679  
1 1 1 14  2   11 o 60.681  2.5704 35619.72   3005.40   41758.71   4339.48   29960.81   4166.35   65.672  3.4335 55.566  3.9075 10.10654       5.201679  
1 1 1 14  2   12 o 72.779  2.7586 51219.31   3870.26   53922.18   5584.73   48721.76   5368.42   74.627  3.8885 70.924  3.9349 3.702682       5.532016  
1 1 1 14  2   13 o 53.072  2.4657 27256.36   2520.29   33145.49   3671.17   22006.71   3466.12   58.498  3.2626 47.588  3.8032 10.90983       5.010838  
1 1 1 14  2   14 o 58.807  2.5506 33456.30   2889.77   34371.38   4200.37   32633.95   3981.88   59.549  3.6703 58.025  3.5707 1.524235       5.120620  
1 1 1 14  2   15 o 56.962  2.5355 31392.55   2782.18   36032.07   4033.26   27180.78   3842.84   60.990  3.4382 52.920  3.7851 8.069202       5.113541  
1 1 1 14  2   16 o 44.652  2.4114 19308.38   2071.70   20501.40   3014.81   18241.00   2851.64   45.951  3.4219 43.327  3.4361 2.623135       4.849379  
1 1 1 14  2   17 o 53.455  2.5147 27652.21   2588.74   30526.85   3767.72   25081.58   3562.92   56.118  3.4939 50.835  3.6536 5.283321       5.055315  
1 1 1 14  3   0  o 240.450 8.9771 559055.12  41612.84  559055.12  41612.84  0.0000     0.0000    240.450 8.9771 ?       ?      0.000000       8.977097  
1 1 1 14  3   1  o 115.964 5.2465 130118.00  11719.10  0.0000     0.0000    130118.00  11719.10  ?       ?      115.964 5.2465 0.000000       5.246456  
1 1 1 14  3   2  o 123.254 3.7124 146824.30  8826.52   126829.40  12504.17  166681.70  12461.11  114.466 5.6742 131.292 4.9233 -16.82604      7.512360  
1 1 1 14  3   3  o 57.217  2.5538 31674.42   2814.73   27830.96   3976.36   35534.44   3984.92   53.547  3.8714 60.567  3.4208 -7.019978      5.166177  
1 1 1 14  3   4  o 129.330 3.8386 161651.30  9576.72   157107.91  13573.36  166155.00  13513.89  127.436 5.5284 131.068 5.3502 -3.631950      7.693374  
1 1 1 14  3   5  o 65.247  2.6573 41175.43   3341.32   35283.00   4766.12   46870.44   4685.60   60.308  4.1169 69.583  3.4981 -9.274971      5.402375  
1 1 1 14  3   6  o 111.680 3.4774 120550.50  7490.71   116599.60  10660.25  124404.00  10527.93  109.772 5.0421 113.403 4.8181 -3.631447      6.974006  
1 1 1 14  3   7  o 65.435  2.6490 41412.34   3340.64   44320.58   4789.86   38657.85   4661.52   67.649  3.6802 63.156  3.8401 4.492519       5.318819  
1 1 1 14  3   8  o 71.709  2.7478 49726.10   3798.30   49204.48   5444.32   50220.76   5301.75   71.274  3.9710 72.016  3.8258 -0.7424088     5.514148  
1 1 1 14  3   9  o 65.497  2.6562 41491.74   3352.89   40577.75   4811.14   42354.82   4675.20   64.710  3.8675 66.127  3.6754 -1.417686      5.335367  
1 1 1 14  3   10 o 57.733  2.5524 32247.53   2838.78   29988.41   4081.15   34365.15   3951.28   55.597  3.8243 59.557  3.4502 -3.959793      5.150637  
1 1 1 14  3   11 o 34.770  2.3028 11724.84   1537.54   10164.58   2232.51   13132.62   2120.62   32.239  3.6499 36.755  3.0140 -4.516479      4.733493  
1 1 1 14  3   12 o 130.899 3.8378 165593.30  9691.11   183679.50  13845.81  148223.09  13568.99  137.823 5.2114 123.765 5.6922 14.05715       7.717505  
1 1 1 14  3   13 o 49.886  2.4403 24087.27   2343.86   24129.10   3416.40   24050.08   3221.61   49.861  3.5716 49.793  3.3701 0.6808090E-01  4.910617  
1 1 1 14  3   14 o 82.953  2.9123 66526.63   4658.23   78616.28   6721.52   55353.86   6461.62   90.148  3.8698 75.583  4.4464 14.56515       5.894608  
1 1 1 14  3   15 o 63.764  2.6306 39326.94   3232.44   44407.22   4703.08   34778.46   4450.12   67.719  3.6092 59.890  3.8683 7.829491       5.290570  
1 1 1 14  3   16 o 43.350  2.4014 18201.35   2002.54   19659.32   2918.85   16904.81   2752.51   44.995  3.3839 41.699  3.4488 3.295582       4.831686  
1 1 1 14  4   0  o 116.544 5.0426 131397.91  11322.57  0.0000     0.0000    131397.91  11322.57  ?       ?      116.544 5.0426 0.000000       5.042619  
1 1 1 14  4   1  o 152.091 4.3175 223540.59  12668.40  211630.70  17951.94  235355.09  17879.93  147.910 6.2991 156.008 5.9455 -8.098511      8.661844  
1 1 1 14  4   2  f 100.145 3.2470 96942.60   6271.37   95756.70   8887.03   98118.97   8851.19   99.475  4.6389 100.700 4.5632 -1.225616      6.507071  
1 1 1 14  4   3  o 176.908 4.8749 302429.31  16639.19  277126.81  23537.68  327704.59  23525.06  169.256 7.2175 184.103 6.6275 -14.84639      9.798785  
1 1 1 14  4   4  o 77.019  2.8358 57356.84   4210.80   57188.18   5973.60   57523.40   5936.50   76.852  4.0391 77.079  4.0018 -0.2274780     5.685785  
1 1 1 14  4   5  o 43.126  2.3746 18013.50   1970.06   18121.68   2800.78   17907.56   2771.63   43.189  3.3850 42.932  3.3699 0.2562981      4.776443  
1 1 1 14  4   6  o 102.454 3.2904 101461.80  6501.88   100290.90  9250.66   102605.00  9140.43   101.804 4.7180 102.979 4.6077 -1.175262      6.594777  
1 1 1 14  4   7  o 69.635  2.7145 46893.49   3643.51   44921.50   5210.96   48779.69   5096.35   68.091  3.9801 70.977  3.7311 -2.886940      5.455520  
1 1 1 14  4   8  o 178.370 4.8837 307445.41  16806.94  330671.19  23865.01  284591.00  23673.36  184.933 6.6932 171.527 7.1623 13.40587       9.802965  
1 1 1 14  4   9  o 105.365 3.3442 107308.10  6796.27   112730.30  9698.66   102076.80  9526.40   107.948 4.6633 102.704 4.8164 5.244408       6.704037  
1 1 1 14  4   10 o 100.613 3.2589 97849.55   6323.75   98027.78   9040.86   97678.82   8848.50   100.649 4.6639 100.473 4.5722 0.1754684      6.531286  
1 1 1 14  4   11 o 39.240  2.3192 14920.15   1749.69   18238.55   2548.17   11959.86   2406.75   43.352  3.0633 35.008  3.6117 8.344707       4.735823  
1 1 1 14  4   12 o 39.739  2.3094 15300.55   1764.75   19209.21   2572.14   11824.13   2425.75   44.500  3.0107 34.801  3.6642 9.699402       4.742460  
1 1 1 14  4   13 o 13.572  2.7854 1844.40    705.602   2431.35    991.980   1243.29    1003.87   15.566  3.3956 11.643  3.8444 3.923064       5.129220  
1 1 1 14  4   14 o 58.707  2.5599 33342.50   2895.32   35832.18   4217.69   31123.64   3981.70   60.810  3.6077 56.655  3.6587 4.154392       5.138223  
1 1 1 14  4   15 o 42.839  2.4126 17776.72   1987.91   16038.89   2881.93   19354.13   2745.68   40.586  3.7182 44.655  3.2051 -4.069462      4.908941  
1 1 1 14  5   0  o 126.380 3.7634 154362.00  9175.03   150315.70  12980.77  158401.59  12970.14  124.651 5.4052 127.972 5.2593 -3.320938      7.541628  
1 1 1 14  5   1  o 85.646  2.9705 70914.05   4905.79   71891.77   6954.82   69945.81   6920.96   86.184  4.1912 85.005  4.2292 1.179092       5.954154  
1 1 1 14  5   2  o 106.975 3.3782 110611.00  6970.28   100124.60  9865.97   121061.30  9848.98   101.704 5.0388 111.877 4.5681 -10.17301      6.801239  
1 1 1 14  5   3  o 36.533  2.3576 12941.23   1654.51   12598.86   2340.43   13283.25   2339.22   35.960  3.4109 36.941  3.3141 -0.9811630     4.755780  
1 1 1 14  5   4  o 30.236  2.2938 8878.45    1329.43   8687.83    1885.06   9067.08    1875.17   29.810  3.3313 30.472  3.2359 -0.6619129     4.644203  
1 1 1 14  5   5  o 88.964  3.0370 76512.88   5210.22   71594.27   7403.39   81339.48   7333.82   85.991  4.4735 91.687  4.1526 -5.695724      6.103792  
1 1 1 14  5   6  o 90.291  3.0549 78810.64   5319.17   83577.38   7569.48   74160.58   7476.26   92.938  4.2284 87.524  4.4376 5.414047       6.129575  
1 1 1 14  5   7  o 88.594  3.0225 75876.89   5163.68   77806.80   7357.94   74004.02   7248.39   89.664  4.2614 87.438  4.3057 2.225853       6.057964  
1 1 1 14  5   8  o 51.559  2.4485 25726.47   2431.05   26559.79   3484.85   24936.48   3393.05   52.331  3.4678 50.698  3.4867 1.632980       4.917599  
1 1 1 14  5   9  o 122.411 3.6820 144822.59  8694.45   148676.30  12371.21  141061.41  12221.76  123.977 5.1784 120.752 5.2535 3.225624       7.376692  
1 1 1 14  5   10 o 74.548  2.7856 53737.71   4003.29   54032.26   5736.42   53458.06   5589.46   74.698  3.9910 74.303  3.9090 0.3947449      5.586439  
1 1 1 14  5   11 o 94.501  3.1337 86327.66   5711.14   88139.23   8176.19   84601.59   7980.90   95.436  4.4484 93.498  4.4326 1.938377       6.279830  
1 1 1 14  5   12 o 26.493  2.3294 6829.79    1179.69   6937.90    1754.89   6740.66    1593.44   26.575  3.5047 26.225  3.2133 0.3501892      4.754760  
1 1 1 14  5   13 o 43.933  2.3743 18691.83   2006.98   20854.69   2920.32   16755.96   2762.83   46.357  3.2833 41.511  3.4783 4.845791       4.783129  
1 1 1 14  5   14 o 52.930  2.4868 27112.09   2534.88   30218.86   3681.29   24310.80   3495.62   55.837  3.4305 50.044  3.6419 5.792786       5.003122  
1 1 1 14  6   0  o 79.048  2.8601 60415.44   4358.93   56054.39   6160.80   64786.89   6168.13   76.075  4.2098 81.818  3.9151 -5.742821      5.748937  
1 1 1 14  6   1  o 26.199  2.3149 6679.33    1159.19   6612.92    1635.06   6746.45    1643.67   25.956  3.3391 26.223  3.3199 -0.2673950     4.708648  
1 1 1 14  6   2  o 115.344 3.5404 128588.60  7877.11   136061.41  11129.74  121088.40  11150.11  118.605 4.8694 111.863 5.1754 6.741531       7.106033  
1 1 1 14  6   3  o 44.344  2.4001 19042.82   2047.70   19207.05   2869.00   18872.29   2923.55   44.472  3.3655 44.073  3.4626 0.3990288      4.828678  
1 1 1 14  6   4  o 48.657  2.4350 22917.90   2280.86   24707.49   3232.10   21142.58   3219.18   50.474  3.3345 46.654  3.6008 3.820065       4.907577  
1 1 1 14  6   5  o 63.171  2.6070 38598.70   3173.57   42671.75   4515.06   34621.48   4461.63   66.383  3.5347 59.752  3.8875 6.630348       5.254198  
1 1 1 14  6   6  f 114.252 3.5085 126164.70  7732.11   135267.91  10974.33  117191.30  10895.80  118.260 4.8153 110.046 5.1411 8.213928       7.043985  
1 1 1 14  6   7  o 103.745 3.2993 104032.70  6601.88   109480.40  9386.52   98699.68   9287.21   106.382 4.5796 100.989 4.7755 5.392799       6.616466  
1 1 1 14  6   8  f 62.173  2.5861 37389.57   3098.29   37375.71   4423.02   37402.91   4341.42   62.105  3.7046 62.131  3.6340 -0.2684402E-01 5.189467  
1 1 1 14  6   9  o 66.521  2.6445 42795.91   3390.57   48091.82   4844.26   37710.13   4747.19   70.482  3.5706 62.367  3.9619 8.115196       5.333429  
1 1 1 14  6   10 o 82.958  2.9264 66536.05   4681.11   61486.13   6686.48   71390.24   6555.63   79.678  4.3620 85.893  3.9628 -6.214920      5.893287  
1 1 1 14  6   11 o 35.654  2.3124 12326.69   1583.66   11952.13   2306.99   12660.49   2177.84   35.012  3.4570 36.072  3.1581 -1.059822      4.682364  
1 1 1 14  6   12 o 25.553  2.3292 6357.12    1136.79   8406.38    1674.70   4606.03    1548.08   29.353  2.9963 21.513  3.8684 7.840033       4.893037  
1 1 1 14  6   13 o 8.1746  2.6744 618.002    486.277   561.550    714.209   666.786    663.939   8.6864  3.2134 8.8865  3.1225 -0.2000513     4.480632  
1 1 1 14  7   0  o 105.753 3.3721 108100.10  6878.05   0.0000     0.0000    108100.10  6878.05   ?       ?      105.753 3.3721 0.000000       3.372086  
1 1 1 14  7   1  o 116.517 3.5535 131213.50  7986.68   137176.80  11290.75  125241.50  11298.99  119.089 4.9199 113.770 5.1560 5.318352       7.126703  
1 1 1 14  7   2  o 76.338  2.8087 56346.46   4133.65   51599.09   5822.04   61172.31   5869.97   72.983  4.1478 79.501  3.8346 -6.518204      5.648714  
1 1 1 14  7   3  o 125.983 3.7566 153395.20  9129.66   154205.00  12877.00  152576.70  12945.87  126.261 5.2927 125.589 5.3499 0.6720123      7.525606  
1 1 1 14  7   4  o 44.042  2.3606 18783.74   2000.44   20375.22   2824.41   17181.75   2833.72   45.823  3.2120 42.035  3.5231 3.788105       4.767475  
1 1 1 14  7   5  o 50.250  2.4242 24439.22   2345.58   25672.15   3316.64   23205.55   3317.65   51.453  3.3561 48.895  3.5374 2.558067       4.876135  
1 1 1 14  7   6  o 118.790 3.6005 136382.20  8250.37   125913.30  11681.98  146800.41  11653.64  114.068 5.3176 123.202 4.9077 -9.134285      7.236249  
1 1 1 14  7   7  o 20.975  2.2540 4297.33    898.740   5011.96    1295.69   3634.66    1247.69   22.578  3.0494 19.100  3.5119 3.478014       4.651042  
1 1 1 14  7   8  o 80.900  2.8825 63277.84   4496.36   58024.90   6380.21   68460.91   6337.64   77.400  4.2851 84.111  3.9123 -6.710548      5.802455  
1 1 1 14  7   9  o 93.072  3.1017 83737.82   5567.30   77221.30   7906.01   90147.76   7841.09   89.309  4.5994 96.530  4.2163 -7.221672      6.239516  
1 1 1 14  7   10 o 50.942  2.4363 25115.94   2389.88   25603.41   3417.81   24649.57   3343.04   51.376  3.4650 50.407  3.4551 0.9698410      4.893239  
1 1 1 14  7   11 o 42.478  2.3322 17475.62   1905.84   20563.67   2748.51   14615.77   2645.00   46.043  3.1093 38.741  3.5756 7.302032       4.738429  
1 1 1 14  7   12 o 60.310  2.5493 35184.23   2962.46   33464.39   4250.71   36808.54   4130.96   58.749  3.7664 61.643  3.4843 -2.893658      5.130858  
1 1 1 14  8   0  o 135.889 3.9857 178461.70  10448.29  0.0000     0.0000    178461.70  10448.29  ?       ?      135.889 3.9857 0.000000       3.985650  
1 1 1 14  8   1  o 112.049 3.4801 121347.60  7521.36   0.0000     0.0000    121347.60  7521.36   ?       ?      112.049 3.4801 0.000000       3.480065  
1 1 1 14  8   2  o 51.579  2.5081 25749.92   2490.87   0.0000     0.0000    25749.92   2490.87   ?       ?      51.579  2.5081 0.000000       2.508129  
1 1 1 14  8   3  o 82.725  4.1592 66247.38   6623.38   0.0000     0.0000    66247.38   6623.38   ?       ?      82.725  4.1592 0.000000       4.159194  
1 1 1 14  8   4  o 58.955  2.5307 33623.84   2874.62   35433.75   4053.75   31793.11   4077.01   60.477  3.4856 57.261  3.7068 3.215809       5.088196  
1 1 1 14  8   5  o 54.183  2.4642 28406.85   2571.74   29427.73   3625.91   27373.39   3648.17   55.099  3.4245 53.123  3.5769 1.975742       4.951883  
1 1 1 14  8   6  o 11.008  2.5459 1217.33    530.451   1261.73    765.337   1176.29    735.871   11.328  3.2988 10.966  3.2460 0.3626823      4.627987  
1 1 1 14  8   7  f 54.266  2.4614 28493.29   2572.81   26099.27   3632.14   30904.16   3644.90   51.861  3.6498 56.473  3.3572 -4.612160      4.959043  
1 1 1 14  8   8  o 77.332  2.8095 57821.53   4188.88   54991.89   5919.51   60659.73   5928.46   75.355  4.0829 79.164  3.8897 -3.808678      5.639134  
1 1 1 14  8   9  o 34.592  2.2724 11604.56   1509.66   12289.57   2150.51   10938.98   2119.78   35.535  3.1669 33.494  3.3208 2.040737       4.588798  
1 1 1 14  8   10 o 13.893  2.5841 1924.00    667.811   1533.90    951.526   2302.67    937.486   12.513  3.6877 15.149  3.2981 -2.636076      4.947432  
1 1 1 14  8   11 o 65.984  2.6097 42106.71   3318.96   44315.33   4725.84   39957.14   4662.24   67.648  3.6307 64.217  3.7761 3.430946       5.238376  
1 1 1 14  9   0  o 98.968  3.2393 94678.52   6182.79   0.0000     0.0000    94678.52   6182.79   ?       ?      98.968  3.2393 0.000000       3.239269  
1 1 1 14  9   1  o 68.709  2.7198 45657.43   3601.77   0.0000     0.0000    45657.43   3601.77   ?       ?      68.709  2.7198 0.000000       2.719754  
1 1 1 14  9   2  o 41.349  2.4014 16565.42   1909.34   0.0000     0.0000    16565.42   1909.34   ?       ?      41.349  2.4014 0.000000       2.401355  
1 1 1 14  9   3  f 22.624  2.3915 4997.74    1029.09   0.0000     0.0000    4997.74    1029.09   ?       ?      22.624  2.3915 0.000000       2.391466  
1 1 1 14  9   4  o 35.544  2.3333 12252.08   1592.80   0.0000     0.0000    12252.08   1592.80   ?       ?      35.544  2.3333 0.000000       2.333284  
1 1 1 14  9   5  f 50.250  2.4588 24440.17   2378.87   0.0000     0.0000    24440.17   2378.87   ?       ?      50.250  2.4588 0.000000       2.458830  
1 1 1 14  9   6  o 61.421  2.6093 36494.11   3088.09   0.0000     0.0000    36494.11   3088.09   ?       ?      61.421  2.6093 0.000000       2.609345  
1 1 1 14  9   7  o 60.138  3.6044 35046.78   4166.86   0.0000     0.0000    35046.78   4166.86   ?       ?      60.138  3.6044 0.000000       3.604388  
1 1 1 14  9   8  o 76.029  3.9461 55966.12   5774.13   0.0000     0.0000    55966.12   5774.13   ?       ?      76.029  3.9461 0.000000       3.946088  
1 1 1 14  9   9  o 27.340  3.1820 7315.19    1648.70   0.0000     0.0000    7315.19    1648.70   ?       ?      27.340  3.1820 0.000000       3.182016  
1 1 1 14  9   10 o 51.447  2.4003 25613.44   2378.27   27695.86   3371.73   23551.50   3355.11   53.455  3.2819 49.259  3.5507 4.196457       4.835158  
1 1 1 14  10  0  o 102.361 3.2986 101278.30  6512.22   0.0000     0.0000    101278.30  6512.22   ?       ?      102.361 3.2986 0.000000       3.298634  
1 1 1 14  10  1  o 107.745 3.3992 112208.80  7064.21   0.0000     0.0000    112208.80  7064.21   ?       ?      107.745 3.3992 0.000000       3.399229  
1 1 1 14  10  2  o 37.000  2.3642 13273.36   1680.48   0.0000     0.0000    13273.36   1680.48   ?       ?      37.000  2.3642 0.000000       2.364153  
1 1 1 14  10  3  o 56.450  2.5419 30832.79   2764.02   0.0000     0.0000    30832.79   2764.02   ?       ?      56.450  2.5419 0.000000       2.541914  
1 1 1 14  10  4  f 22.249  2.5352 4841.79    1069.90   0.0000     0.0000    4841.79    1069.90   ?       ?      22.249  2.5352 0.000000       2.535240  
1 1 1 14  10  5  o 73.491  2.7883 52227.32   3950.15   0.0000     0.0000    52227.32   3950.15   ?       ?      73.491  2.7883 0.000000       2.788276  
1 1 1 14  10  6  o 18.232  3.4399 3315.72    1166.79   0.0000     0.0000    3315.72    1166.79   ?       ?      18.232  3.4399 0.000000       3.439922  
1 1 1 14  10  7  o 25.880  2.3776 6521.73    1175.04   0.0000     0.0000    6521.73    1175.04   ?       ?      25.880  2.3776 0.000000       2.377620  
1 1 1 14  10  8  o 43.434  2.3912 18271.38   1998.01   0.0000     0.0000    18271.38   1998.01   ?       ?      43.434  2.3912 0.000000       2.391208  
1 1 1 14  10  9  o 38.859  2.3359 14633.25   1744.84   0.0000     0.0000    14633.25   1744.84   ?       ?      38.859  2.3359 0.000000       2.335862  
1 1 1 14  11  0  o 71.544  3.8967 49571.51   5363.63   0.0000     0.0000    49571.51   5363.63   ?       ?      71.544  3.8967 0.000000       3.896718  
1 1 1 14  11  1  o 86.107  3.0009 71680.34   4982.52   0.0000     0.0000    71680.34   4982.52   ?       ?      86.107  3.0009 0.000000       3.000872  
1 1 1 14  11  2  o 35.253  2.3651 12054.64   1600.91   0.0000     0.0000    12054.64   1600.91   ?       ?      35.253  2.3651 0.000000       2.365133  
1 1 1 14  11  3  o 67.671  2.7082 44289.58   3532.07   0.0000     0.0000    44289.58   3532.07   ?       ?      67.671  2.7082 0.000000       2.708162  
1 1 1 14  11  4  o 68.450  2.7066 45312.73   3570.88   0.0000     0.0000    45312.73   3570.88   ?       ?      68.450  2.7066 0.000000       2.706643  
1 1 1 14  11  5  o 16.313  2.7144 2638.81    825.117   0.0000     0.0000    2638.81    825.117   ?       ?      16.313  2.7144 0.000000       2.714428  
1 1 1 14  11  6  o 35.448  2.3532 12186.85   1601.82   0.0000     0.0000    12186.85   1601.82   ?       ?      35.448  2.3532 0.000000       2.353193  
1 1 1 14  11  7  o 61.212  2.5833 36244.74   3046.94   0.0000     0.0000    36244.74   3046.94   ?       ?      61.212  2.5833 0.000000       2.583300  
1 1 1 14  11  8  o 36.803  2.3258 13130.75   1644.56   0.0000     0.0000    13130.75   1644.56   ?       ?      36.803  2.3258 0.000000       2.325773  
1 1 1 14  12  0  o 30.017  2.3965 8755.58    1377.67   0.0000     0.0000    8755.58    1377.67   ?       ?      30.017  2.3965 0.000000       2.396465  
1 1 1 14  12  1  o 27.087  2.4319 7141.90    1258.64   0.0000     0.0000    7141.90    1258.64   ?       ?      27.087  2.4319 0.000000       2.431920  
1 1 1 14  12  2  o 52.098  2.5318 26270.88   2539.66   0.0000     0.0000    26270.88   2539.66   ?       ?      52.098  2.5318 0.000000       2.531759  
1 1 1 14  12  3  o 86.319  3.0069 72034.34   5004.87   0.0000     0.0000    72034.34   5004.87   ?       ?      86.319  3.0069 0.000000       3.006906  
1 1 1 14  12  4  f 68.025  2.7006 44752.72   3540.74   0.0000     0.0000    44752.72   3540.74   ?       ?      68.025  2.7006 0.000000       2.700597  
1 1 1 14  12  5  o 40.418  2.3790 15828.83   1848.73   0.0000     0.0000    15828.83   1848.73   ?       ?      40.418  2.3790 0.000000       2.379010  
1 1 1 14  12  6  o 24.135  2.3800 5679.54    1094.90   0.0000     0.0000    5679.54    1094.90   ?       ?      24.135  2.3800 0.000000       2.379971  
1 1 1 14  13  0  o 10.166  2.8517 1025.08    582.448   0.0000     0.0000    1025.08    582.448   ?       ?      10.166  2.8517 0.000000       2.851657  
1 1 1 14  13  1  o 23.535  2.6102 5414.15    1166.45   0.0000     0.0000    5414.15    1166.45   ?       ?      23.535  2.6102 0.000000       2.610243  
1 1 1 14  13  2  f 83.926  2.9648 68097.98   4797.83   0.0000     0.0000    68097.98   4797.83   ?       ?      83.926  2.9648 0.000000       2.964841  
1 1 1 14  13  3  o 58.275  2.5656 32855.84   2880.29   0.0000     0.0000    32855.84   2880.29   ?       ?      58.275  2.5656 0.000000       2.565584  
1 1 1 14  13  4  o 26.165  2.3967 6665.85    1197.58   0.0000     0.0000    6665.85    1197.58   ?       ?      26.165  2.3967 0.000000       2.396669  
1 1 1 14  13  5  o 9.9995  3.0029 973.086    626.257   0.0000     0.0000    973.086    626.257   ?       ?      9.9995  3.0029 0.000000       3.002869  
1 1 1 14  14  0  o 23.791  2.4070 5521.19    1090.70   0.0000     0.0000    5521.19    1090.70   ?       ?      23.791  2.4070 0.000000       2.407021  
1 1 1 14  14  1  o 26.931  2.4274 7060.31    1248.96   0.0000     0.0000    7060.31    1248.96   ?       ?      26.931  2.4274 0.000000       2.427419  
1 1 1 14  14  2  o 28.412  2.3758 7849.34    1291.70   0.0000     0.0000    7849.34    1291.70   ?       ?      28.412  2.3758 0.000000       2.375845  
1 1 1 14  14  3  o 10.299  2.9383 1048.20    613.045   0.0000     0.0000    1048.20    613.045   ?       ?      10.299  2.9383 0.000000       2.938291  
1 1 1 14  15  0  o 20.908  2.5841 4285.51    1021.21   0.0000     0.0000    4285.51    1021.21   ?       ?      20.908  2.5841 0.000000       2.584076  
1 1 1 14  15  1  o 35.589  2.3915 12285.37   1634.16   0.0000     0.0000    12285.37   1634.16   ?       ?      35.589  2.3915 0.000000       2.391534  
1 1 1 15  -28 4  o 28.830  2.5037 8086.50    1380.21   6281.55    1942.33   9927.51    1961.63   25.176  4.1386 31.901  3.2284 -6.725227      5.248881  
1 1 1 15  -28 5  o 45.474  2.5059 20028.20   2192.20   15843.57   3117.98   24118.88   3082.78   40.303  4.0613 49.874  3.2178 -9.571728      5.181577  
1 1 1 15  -28 6  o 44.709  2.5063 19362.06   2155.38   16505.02   3068.17   22145.76   3028.54   41.159  3.9068 47.776  3.3027 -6.617458      5.115775  
1 1 1 15  -28 7  o 30.082  2.5274 8799.42    1454.69   7003.45    2060.76   10583.19   2053.75   26.615  4.1441 32.944  3.2712 -6.328678      5.279633  
1 1 1 15  -28 8  o 13.731  3.3223 1893.79    871.336   1550.32    1203.86   2271.70    1262.76   12.921  4.2068 15.116  4.1837 -2.195130      5.932949  
1 1 1 15  -28 9  o 33.862  2.5020 11132.46   1624.60   10143.07   2299.01   12119.33   2296.06   32.191  3.7694 35.263  3.4143 -3.071930      5.085876  
1 1 1 15  -27 0  o 57.609  2.5777 32110.63   2860.55   35254.99   4129.26   29209.25   3966.50   60.319  3.5606 54.871  3.7660 5.448521       5.182723  
1 1 1 15  -27 1  o 51.227  2.5368 25401.60   2501.82   25480.40   3647.75   25331.62   3437.80   51.235  3.7118 51.099  3.5049 0.1359787      5.105077  
1 1 1 15  -27 2  o 41.599  3.4594 16825.21   2754.01   16825.21   2754.01   0.0000     0.0000    41.599  3.4594 ?       ?      0.000000       3.459371  
1 1 1 15  -27 3  o 11.825  2.9335 1403.91    666.693   1693.98    948.395   1120.54    937.393   13.058  3.6301 11.121  3.7162 1.936890       5.194985  
1 1 1 15  -27 4  o 87.390  3.0328 73832.30   5110.65   73783.73   7308.55   73878.77   7149.17   87.306  4.3484 87.367  4.2500 -0.6119537E-01 6.080344  
1 1 1 15  -27 5  o 58.304  2.6134 32890.64   2935.17   29617.55   4191.36   36040.51   4111.71   55.241  3.9550 60.993  3.5055 -5.751545      5.284894  
1 1 1 15  -27 6  o 42.548  2.4844 17540.05   2032.53   15298.54   2903.51   19693.97   2846.22   39.618  3.8431 45.041  3.2949 -5.423084      5.062240  
1 1 1 15  -27 7  o 28.663  2.5150 7993.90    1378.02   8285.36    1956.69   7707.08    1941.03   29.076  3.5588 28.012  3.6767 1.063652       5.116955  
1 1 1 15  -27 8  o 31.084  2.4992 9390.31    1487.63   7480.48    2109.33   11280.35   2098.37   27.534  4.0910 34.026  3.2321 -6.492031      5.213692  
1 1 1 15  -27 9  o 23.434  2.3508 5355.91    1049.50   5706.00    1352.56   4826.21    1663.72   24.128  2.9650 22.007  4.0643 2.120354       5.030884  
1 1 1 15  -27 10 o 20.883  2.7953 4286.42    1099.06   4888.75    1548.29   3674.63    1560.40   22.197  3.7450 19.129  4.3257 3.068228       5.721601  
1 1 1 15  -27 11 o 49.193  2.1915 23413.24   2076.71   23276.64   3400.41   23494.50   2622.62   48.964  3.6217 49.249  2.7686 -0.2852249     4.558709  
1 1 1 15  -27 12 o 32.031  2.2935 9957.46    1409.32   9855.04    1849.07   10099.43   2177.00   31.801  3.0481 32.143  3.5670 -0.3421574     4.691912  
1 1 1 15  -27 13 o 61.923  2.6791 37095.33   3196.24   37928.47   4575.27   36301.16   4467.01   62.558  3.8051 61.196  3.7985 1.361389       5.376525  
1 1 1 15  -26 0  o 67.161  2.6949 43624.20   3488.22   42552.06   4990.35   44648.50   4877.74   66.268  3.9169 67.897  3.7344 -1.628647      5.411782  
1 1 1 15  -26 1  o 31.520  2.3730 9647.95    1433.91   8674.55    2074.10   10539.11   1984.56   29.745  3.6897 32.885  3.1639 -3.140471      4.860491  
1 1 1 15  -26 2  o 60.877  2.6024 35850.70   3052.53   36409.39   4368.83   35317.78   4266.84   61.293  3.7082 60.366  3.6775 0.9273682      5.222476  
1 1 1 15  -26 3  o 51.139  2.4898 25312.54   2451.59   25348.48   3522.49   25278.79   3414.19   51.110  3.5916 51.047  3.4842 0.6320190E-01  5.003905  
1 1 1 15  -26 4  o 106.400 3.3779 109425.80  6932.07   110500.40  9887.78   108387.00  9721.19   106.867 4.8033 105.840 4.7682 1.027367       6.768120  
1 1 1 15  -26 5  o 86.038  3.0030 71566.28   4982.04   74143.48   7130.54   69108.23   6963.75   87.525  4.2311 84.491  4.2818 3.033974       6.019604  
1 1 1 15  -26 6  o 10.678  3.0816 1123.83    670.630   231.536    1054.40   1730.03    869.072   9.0816  3.7362 13.141  3.3992 -4.059165      5.051118  
1 1 1 15  -26 7  o 24.564  2.5831 5890.77    1207.06   6494.56    1709.68   5290.69    1704.41   25.693  3.5396 23.081  3.9666 2.611267       5.316291  
1 1 1 15  -26 8  o 15.902  3.0197 2523.24    893.446   2214.76    1219.38   2880.81    1312.84   14.918  4.1043 16.934  4.0659 -2.016083      5.777224  
1 1 1 15  -26 9  o 16.949  3.0381 2858.43    957.875   3178.86    1353.66   2537.07    1355.62   17.791  4.0332 15.945  4.3032 1.845817       5.897830  
1 1 1 15  -26 10 o 26.703  2.2119 6932.54    1130.42   7235.61    1439.52   6445.01    1825.76   27.233  2.7759 25.555  3.8163 1.678158       4.719046  
1 1 1 15  -26 11 o 84.035  2.9831 68276.57   4833.65   67936.28   6881.40   68607.99   6791.12   83.770  4.2677 84.188  4.1901 -0.4180756     5.980834  
1 1 1 15  -26 12 o 15.943  3.3656 2547.68    1003.67   2723.88    1495.02   2403.11    1354.21   16.542  4.5420 15.558  4.3424 0.9833241      6.283844  
1 1 1 15  -26 13 o 62.246  2.6776 37482.29   3211.20   37347.59   4600.06   37610.32   4484.79   62.072  3.8565 62.297  3.7450 -0.2255898     5.375623  
1 1 1 15  -26 14 o 21.214  4.3568 4506.17    1725.14   4506.17    1725.14   0.0000     0.0000    21.214  4.3568 ?       ?      0.000000       4.356751  
1 1 1 15  -26 15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -25 0  o 25.609  2.3562 6386.16    1152.25   5965.06    1650.15   6786.85    1609.66   24.598  3.5786 26.313  3.2356 -1.715805      4.824506  
1 1 1 15  -25 1  o 52.546  2.4977 26721.49   2527.39   26891.56   3615.63   26558.98   3534.30   52.651  3.5771 52.327  3.5179 0.3240852      5.017079  
1 1 1 15  -25 2  o 35.781  2.3587 12416.36   1620.80   12473.37   2321.34   12362.13   2264.05   35.780  3.4003 35.625  3.3293 0.1546478      4.758817  
1 1 1 15  -25 3  o 72.682  2.7787 51083.96   3893.06   52117.50   5568.11   50095.57   5445.18   73.361  3.9447 71.920  3.9354 1.440804       5.572082  
1 1 1 15  -25 4  o 48.694  2.4681 22954.07   2313.34   22610.28   3325.11   23276.57   3220.51   48.256  3.5938 48.978  3.4264 -0.7217407     4.965475  
1 1 1 15  -25 5  o 39.797  2.3941 15348.58   1831.51   16201.09   2637.98   14555.22   2544.82   40.822  3.3764 38.672  3.4434 2.149952       4.822560  
1 1 1 15  -25 6  o 41.484  2.1166 16660.24   1690.04   21908.39   2893.28   13942.13   2082.20   47.527  3.1704 37.890  2.8668 9.637054       4.274338  
1 1 1 15  -25 7  o 37.772  2.4333 13834.04   1765.60   14630.92   2528.53   13075.79   2466.49   38.776  3.4113 36.629  3.5305 2.146805       4.909296  
1 1 1 15  -25 8  o 22.960  2.6396 5157.59    1149.16   4744.04    1639.85   5556.64    1610.86   21.818  4.0407 23.716  3.6327 -1.898064      5.433585  
1 1 1 15  -25 9  o 75.048  2.6802 54454.77   3878.30   50580.14   5232.59   59178.03   5777.27   72.277  3.7617 78.191  3.8376 -5.913780      5.373792  
1 1 1 15  -25 10 o 52.412  2.5371 26587.73   2560.36   25128.67   3651.82   27998.38   3590.74   50.876  3.7430 53.735  3.4789 -2.859169      5.110029  
1 1 1 15  -25 11 o 23.818  2.6980 5548.02    1219.17   4530.63    1768.33   6469.77    1683.16   21.264  4.4492 25.650  3.4883 -4.385389      5.653646  
1 1 1 15  -25 12 o 32.553  3.0046 10319.77   1867.60   10319.77   1867.60   0.0000     0.0000    32.553  3.0046 ?       ?      0.000000       3.004597  
1 1 1 15  -25 13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -25 14 o 28.481  2.2903 7883.54    1249.13   9381.31    1739.93   6290.50    1794.41   31.031  2.9384 25.243  3.7986 5.788273       4.802428  
1 1 1 15  -25 15 o 55.231  2.5322 29517.23   2693.70   29442.22   3840.58   29589.86   3779.10   55.099  3.6295 55.242  3.5613 -0.1430092     5.084885  
1 1 1 15  -25 16 f 46.482  2.0063 20901.48   1796.78   18836.10   3073.35   21974.00   2214.69   44.016  3.6483 47.643  2.4149 -3.626991      4.375147  
1 1 1 15  -25 17 o 14.592  2.6009 2118.27    706.075   2787.38    1115.39   1670.83    912.094   16.672  3.5718 12.952  3.5442 3.719812       5.031792  
1 1 1 15  -24 0  o 29.392  2.3435 8395.08    1319.26   7176.55    1884.47   9566.27    1847.50   27.009  3.7108 31.323  3.0946 -4.313616      4.831811  
1 1 1 15  -24 1  o 48.683  2.4534 22943.19   2299.20   23003.91   3286.00   22884.95   3218.18   48.682  3.5189 48.560  3.4542 0.1220589      4.930947  
1 1 1 15  -24 2  o 55.188  2.5271 29471.33   2686.21   30490.27   3843.41   28498.29   3755.84   56.079  3.5673 54.206  3.6083 1.873199       5.074034  
1 1 1 15  -24 3  o 41.085  2.3990 16354.38   1895.14   15299.81   2725.62   17341.38   2636.85   39.642  3.5994 42.253  3.2566 -2.610405      4.853973  
1 1 1 15  -24 4  o 53.950  2.5240 28166.89   2622.50   25292.63   3760.29   30888.85   3659.30   51.035  3.8435 56.458  3.3715 -5.423225      5.112678  
1 1 1 15  -24 5  o 39.612  2.3880 15206.15   1818.29   16569.99   2612.76   13925.27   2532.05   41.293  3.3039 37.813  3.5073 3.479870       4.818439  
1 1 1 15  -24 6  o 66.136  2.6608 42304.27   3391.59   47139.17   4862.53   37723.60   4732.96   69.776  3.6209 62.379  3.9491 7.397221       5.357823  
1 1 1 15  -24 7  o 32.449  2.0562 10208.34   1281.92   11602.24   2202.68   9494.40    1576.39   34.501  3.3479 31.246  2.6370 3.255459       4.261724  
1 1 1 15  -24 8  o 46.956  1.8705 21323.87   1692.79   20153.21   2409.60   22464.65   2378.64   45.602  2.7489 48.165  2.5665 -2.563213      3.760710  
1 1 1 15  -24 9  o 61.106  2.3632 36109.12   2783.53   35981.75   4400.82   36194.06   3593.71   60.928  3.7584 61.147  3.0529 -0.2194786     4.842097  
1 1 1 15  -24 10 o 93.962  4.4765 85445.17   8099.62   85445.17   8099.62   0.0000     0.0000    93.962  4.4765 ?       ?      0.000000       4.476453  
1 1 1 15  -24 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -24 12 o 27.721  2.5189 7481.35    1333.76   9022.40    2050.03   6350.27    1756.29   30.359  3.5644 25.380  3.6914 4.979542       5.131408  
1 1 1 15  -24 13 o 44.411  2.4093 19101.39   2058.67   18473.21   2945.94   19700.96   2878.06   43.597  3.5291 45.046  3.3319 -1.449654      4.853497  
1 1 1 15  -24 14 o 23.674  2.4111 5467.83    1086.96   5582.70    1554.49   5357.93    1520.47   23.793  3.4865 23.299  3.4861 0.4937134      4.930402  
1 1 1 15  -24 15 o 29.885  1.9407 8660.54    1114.02   7261.70    1343.66   11736.55   1992.51   27.302  2.5790 34.734  2.9998 -7.432405      3.955968  
1 1 1 15  -24 16 o 46.548  2.4367 20979.23   2182.84   19568.04   3112.44   22345.23   3062.19   44.871  3.6225 47.990  3.3246 -3.119503      4.916898  
1 1 1 15  -24 17 o 11.320  2.9898 1281.69    663.227   1265.55    953.157   1296.84    923.437   11.621  3.7399 11.674  3.6726 -0.5345345E-01 5.241644  
1 1 1 15  -24 18 f 53.026  2.7203 27221.94   2776.41   0.0000     0.0000    27221.94   2776.41   ?       ?      53.026  2.7203 0.000000       2.720314  
1 1 1 15  -23 0  o 105.252 3.3515 107077.50  6803.62   110341.40  9673.07   103881.90  9571.28   106.795 4.7017 103.611 4.7964 3.183632       6.716475  
1 1 1 15  -23 1  o 26.191  2.3555 6677.38    1178.72   7067.77    1685.76   6303.92    1648.78   26.850  3.3218 25.316  3.4631 1.534117       4.798666  
1 1 1 15  -23 2  o 28.823  1.7948 8053.11    994.094   6966.22    1831.86   8506.80    1183.52   26.610  3.6617 29.608  2.0831 -2.998299      4.212741  
1 1 1 15  -23 3  o 81.262  2.6688 63832.30   4182.61   65712.73   5930.98   61971.86   5899.36   82.410  3.7364 80.020  3.8286 2.389397       5.349607  
1 1 1 15  -23 4  o 24.354  1.9013 5762.27    887.173   6260.37    1632.44   5553.49    1056.87   25.230  3.4399 23.869  2.3221 1.360687       4.150247  
1 1 1 15  -23 5  o 26.938  1.8020 7038.58    932.083   5340.07    1716.05   7749.36    1110.11   23.190  3.9747 28.255  2.0483 -5.064671      4.471438  
1 1 1 15  -23 6  o 51.585  2.0900 25736.64   2077.81   26954.54   2622.42   23682.55   3405.71   52.771  2.5810 49.393  3.5950 3.378033       4.425548  
1 1 1 15  -23 7  o 68.648  2.7065 45575.96   3581.12   40785.43   5103.35   50223.22   5026.46   64.862  4.0950 72.028  3.6252 -7.166512      5.469115  
1 1 1 15  -23 8  o 51.867  3.6033 26101.71   3586.87   26101.71   3586.87   0.0000     0.0000    51.867  3.6033 ?       ?      0.000000       3.603343  
1 1 1 15  -23 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -23 10 o 39.791  2.4131 15345.02   1845.66   16112.67   2719.09   14689.14   2513.36   40.700  3.4932 38.856  3.3831 1.843575       4.862875  
1 1 1 15  -23 11 o 16.585  2.5999 2720.08    805.351   2069.73    1162.68   3319.89    1116.59   14.436  4.0216 18.264  3.2866 -3.827577      5.193714  
1 1 1 15  -23 12 o 47.897  2.4331 22209.69   2243.24   20560.27   3213.22   23777.91   3133.13   46.000  3.6469 49.514  3.2953 -3.514328      4.915190  
1 1 1 15  -23 13 o 39.680  1.9116 15238.78   1460.57   15946.16   2602.90   14913.69   1764.56   40.499  3.3582 39.230  2.3397 1.268322       4.092890  
1 1 1 15  -23 14 o 57.588  2.5462 32085.99   2824.70   32416.06   4035.53   31768.95   3955.15   57.826  3.6320 57.246  3.5957 0.5801048      5.110829  
1 1 1 15  -23 15 o 29.020  2.3578 8185.45    1309.99   8623.86    1877.19   7769.26    1828.97   29.699  3.3303 28.157  3.4345 1.541811       4.783963  
1 1 1 15  -23 16 o 71.147  2.5696 48941.45   3524.78   45912.98   4702.05   52826.37   5325.56   68.864  3.5476 73.870  3.7453 -5.005966      5.158741  
1 1 1 15  -23 17 o 40.685  2.3841 16038.11   1865.00   16566.44   2660.95   15528.00   2614.68   41.283  3.3668 39.955  3.4215 1.328358       4.800185  
1 1 1 15  -23 18 o 17.929  2.2335 3152.14    756.647   2110.51    1221.25   3801.10    963.952   14.603  4.1408 19.670  2.6013 -5.066545      4.890084  
1 1 1 15  -23 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -22 0  o 121.328 3.6745 142271.50  8599.73   142687.09  12202.64  141861.30  12121.47  121.449 5.2149 121.097 5.1952 0.3517609      7.361070  
1 1 1 15  -22 1  o 90.732  3.0793 79582.60   5387.81   80982.13   7657.57   78210.55   7582.01   91.476  4.3471 89.891  4.3807 1.584213       6.171564  
1 1 1 15  -22 2  o 24.965  2.3849 6072.94    1135.84   7348.19    1645.01   4911.01    1570.23   27.404  3.1665 22.242  3.7915 5.161816       4.939846  
1 1 1 15  -22 3  o 120.411 3.6444 140128.59  8464.88   151120.91  12032.78  129358.80  11910.46  125.002 4.9945 115.620 5.3486 9.381462       7.318016  
1 1 1 15  -22 4  o 70.407  2.5592 47929.61   3473.92   54270.32   5355.44   43323.45   4564.52   74.877  3.7151 66.889  3.5462 7.988213       5.135965  
1 1 1 15  -22 5  o 81.357  2.9147 63994.66   4572.12   59823.78   6514.85   68042.66   6418.15   78.593  4.3088 83.850  3.9748 -5.256783      5.862133  
1 1 1 15  -22 6  o 38.226  2.3664 14163.80   1738.39   15408.25   2494.34   12988.49   2424.06   39.812  3.2731 36.510  3.4800 3.301678       4.777404  
1 1 1 15  -22 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -22 8  o 12.048  3.3403 1442.66    804.200   0.0000     0.0000    1442.66    804.200   ?       ?      12.048  3.3403 0.000000       3.340318  
1 1 1 15  -22 9  o 84.382  2.8379 68831.50   4618.01   69893.58   6349.83   67639.05   6728.29   84.990  3.8789 83.590  4.1812 1.399460       5.703369  
1 1 1 15  -22 10 o 31.506  1.8006 9616.13    1090.98   10081.90   2026.27   9425.99    1294.66   32.142  3.3116 31.169  2.1643 0.9736881      3.956131  
1 1 1 15  -22 11 o 23.567  2.3698 5417.41    1063.95   6353.10    1540.13   4563.23    1471.53   25.450  3.2045 21.435  3.6877 4.014273       4.885489  
1 1 1 15  -22 12 o 20.467  2.4412 4102.23    945.874   4363.07    1366.40   3862.24    1310.67   20.975  3.4962 19.695  3.5777 1.280628       5.002311  
1 1 1 15  -22 13 o 29.411  2.3385 8405.44    1317.30   7630.28    1891.18   9135.96    1835.92   27.880  3.5961 30.597  3.1520 -2.717373      4.781985  
1 1 1 15  -22 14 f 34.885  1.8461 11784.27   1239.31   12147.55   2252.70   11626.60   1484.07   35.311  3.3433 34.628  2.2311 0.6827507      4.019344  
1 1 1 15  -22 15 o 61.204  2.5884 36235.82   3052.58   37868.66   4358.21   34663.30   4276.95   62.519  3.6252 59.799  3.7219 2.719666       5.195663  
1 1 1 15  -22 16 o 84.536  2.8573 69084.81   4658.06   68816.73   6410.33   69384.71   6780.19   84.328  3.9472 84.666  4.1594 -0.3378830     5.734201  
1 1 1 15  -22 17 o 25.806  2.3882 6485.71    1176.70   5570.85    1680.95   7364.80    1647.76   23.723  3.7970 27.435  3.1681 -3.711658      4.945132  
1 1 1 15  -22 18 o 64.931  2.3811 40764.41   2980.66   36254.75   4657.48   43892.58   3879.05   61.146  3.9655 67.355  2.9896 -6.208317      4.966172  
1 1 1 15  -22 19 o 28.926  2.3621 8133.27    1308.03   6991.46    1860.62   9248.98    1839.22   26.652  3.7159 30.790  3.1369 -4.138058      4.862909  
1 1 1 15  -21 0  o 52.926  2.4995 27108.11   2547.52   27239.59   3626.76   26980.05   3579.18   52.993  3.5645 52.741  3.5344 0.2521782      5.019767  
1 1 1 15  -21 1  o 53.731  2.5069 27937.94   2594.18   28842.59   3692.26   27056.00   3645.62   54.540  3.5244 52.811  3.5959 1.728283       5.035076  
1 1 1 15  -21 2  o 49.422  2.4626 23643.90   2343.02   26539.35   3348.51   20866.34   3279.63   52.320  3.3313 46.339  3.6954 5.980869       4.975292  
1 1 1 15  -21 3  o 72.728  2.7705 51148.03   3884.10   57372.36   5539.11   45126.95   5447.92   76.991  3.7365 68.236  4.1538 8.754906       5.587123  
1 1 1 15  -21 4  o 121.230 3.7558 142048.70  8782.56   148897.50  12136.87  134520.30  12724.82  124.074 5.0759 117.897 5.6048 6.176712       7.561691  
1 1 1 15  -21 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -21 6  o 55.327  3.5125 29677.27   3733.69   0.0000     0.0000    29677.27   3733.69   ?       ?      55.327  3.5125 0.000000       3.512514  
1 1 1 15  -21 7  o 102.277 3.2734 101112.50  6457.19   100478.00  9165.00   101738.00  9099.03   101.901 4.6696 102.543 4.6065 -0.6411209     6.559344  
1 1 1 15  -21 8  o 149.610 4.4475 216323.50  12835.91  227460.80  17275.75  202597.91  19178.41  153.369 5.8434 144.686 6.8834 8.683243       9.029195  
1 1 1 15  -21 9  o 53.104  2.4651 27288.95   2521.20   29895.01   3609.20   24805.34   3523.39   55.539  3.3810 50.554  3.6331 4.984928       4.962964  
1 1 1 15  -21 10 o 64.449  2.6245 40174.08   3259.72   39240.39   4649.85   41076.39   4571.06   63.635  3.8010 65.120  3.6493 -1.485542      5.269274  
1 1 1 15  -21 11 o 31.903  1.8036 9859.47    1106.70   10564.87   2057.11   9572.14    1312.88   32.914  3.2799 31.410  2.1779 1.504795       3.937071  
1 1 1 15  -21 12 o 57.043  2.5245 31481.39   2774.11   30682.94   3971.75   32241.94   3876.36   56.250  3.6763 57.679  3.4964 -1.428474      5.073507  
1 1 1 15  -21 13 o 59.239  2.5548 33948.54   2915.89   33167.13   4172.11   34694.70   4076.92   58.490  3.7127 59.837  3.5439 -1.347301      5.132587  
1 1 1 15  -21 14 o 22.535  1.9029 4938.72    820.438   3816.98    1440.31   5477.52    998.216   19.530  3.9545 23.715  2.2048 -4.184526      4.527606  
1 1 1 15  -21 15 o 11.695  2.9261 1372.76    659.198   1497.33    953.495   1258.71    912.360   12.392  3.7016 11.528  3.6536 0.8638449      5.200978  
1 1 1 15  -21 16 o 29.947  1.8721 8693.89    1077.33   8743.99    1317.82   8592.95    1870.64   30.005  2.2916 29.645  3.3246 0.3594494      4.037872  
1 1 1 15  -21 17 o 66.742  2.4260 43069.30   3121.68   39165.14   4845.02   45840.44   4081.88   63.563  3.9667 68.832  3.0785 -5.268799      5.021150  
1 1 1 15  -21 18 o 39.771  3.4016 15384.91   2587.60   15384.91   2587.60   0.0000     0.0000    39.771  3.4016 ?       ?      0.000000       3.401649  
1 1 1 15  -21 19 o 27.789  2.3609 7510.61    1255.05   7295.21    1785.95   7720.76    1764.06   27.267  3.4701 28.082  3.3168 -0.8148174     4.800252  
1 1 1 15  -21 20 o 13.588  3.4262 1852.51    898.743   0.0000     0.0000    1852.51    898.743   ?       ?      13.588  3.4262 0.000000       3.426177  
1 1 1 15  -20 0  o 131.023 3.8725 165911.09  9787.90   169476.80  13868.58  162372.41  13815.93  132.370 5.4367 129.557 5.5347 2.813080       7.758266  
1 1 1 15  -20 1  o 50.112  2.1159 24291.25   2043.11   28686.99   3465.22   21948.85   2529.57   54.405  3.3138 47.597  2.7638 6.808460       4.315113  
1 1 1 15  -20 2  o 8.8004  2.8599 720.320    556.512   896.003    854.823   591.086    733.164   10.204  3.5460 8.8487  3.2589 1.355669       4.816041  
1 1 1 15  -20 3  o 10.458  3.6562 931.668    909.537   931.668    909.537   0.0000     0.0000    10.458  3.6562 ?       ?      0.000000       3.656170  
1 1 1 15  -20 4  o 104.586 4.7609 105839.20  9590.67   0.0000     0.0000    105839.20  9590.67   ?       ?      104.586 4.7609 0.000000       4.760865  
1 1 1 15  -20 5  o 36.964  1.7871 13224.14   1271.93   12326.84   1509.83   15417.61   2360.62   35.661  2.2031 39.839  3.0925 -4.177170      3.796945  
1 1 1 15  -20 6  o 152.754 4.3327 225493.20  12768.42  201009.00  18090.85  249796.30  18023.88  144.133 6.5161 160.734 5.8160 -16.60112      8.734185  
1 1 1 15  -20 7  o 41.267  2.3263 16495.89   1846.41   17551.28   2630.96   15471.61   2591.91   42.511  3.2288 39.884  3.3974 2.627480       4.686911  
1 1 1 15  -20 8  o 85.841  2.8752 71231.80   4759.67   68416.96   6552.10   74376.89   6925.81   84.077  4.0471 87.669  4.1021 -3.591202      5.762489  
1 1 1 15  -20 9  o 61.002  2.5594 35995.93   3008.43   35705.39   4283.47   36278.76   4226.23   60.698  3.6714 61.190  3.5922 -0.4918823     5.136408  
1 1 1 15  -20 10 o 60.912  2.5640 35890.41   3009.46   39097.94   4301.68   32815.54   4211.78   63.535  3.5196 58.174  3.7692 5.360630       5.157005  
1 1 1 15  -20 11 o 18.079  2.5068 3216.62    851.731   3297.35    1230.48   3142.36    1180.15   18.157  3.6361 17.722  3.5717 0.4342613      5.096863  
1 1 1 15  -20 12 o 42.698  1.9044 17638.78   1566.37   16852.06   2770.84   18008.28   1898.90   41.631  3.4781 43.125  2.2883 -1.493729      4.163367  
1 1 1 15  -20 13 o 34.170  3.2508 11376.06   2119.32   0.0000     0.0000    11376.06   2119.32   ?       ?      34.170  3.2508 0.000000       3.250762  
1 1 1 15  -20 14 o 89.517  3.0339 77466.30   5237.40   76596.30   7462.92   78310.59   7351.91   88.958  4.3573 89.955  4.2439 -0.9977570     6.082534  
1 1 1 15  -20 15 o 28.969  2.3381 8156.06    1296.94   7195.72    1861.58   9061.83    1807.90   27.053  3.6567 30.475  3.1156 -3.422266      4.804001  
1 1 1 15  -20 16 o 42.875  1.9951 17789.11   1647.47   16611.76   2039.27   20001.36   2795.38   41.398  2.5633 45.399  3.2090 -4.001358      4.107113  
1 1 1 15  -20 17 o 42.819  1.9622 17741.21   1618.27   18579.18   2819.44   17329.53   1976.21   43.735  3.3639 42.294  2.4297 1.441410       4.149652  
1 1 1 15  -20 18 o 49.958  2.1225 24142.79   2043.12   22424.73   2569.50   27096.52   3369.12   48.111  2.7773 52.869  3.3165 -4.758705      4.325799  
1 1 1 15  -20 19 o 58.662  2.5541 33291.94   2886.63   31792.10   4100.44   34765.54   4064.41   57.259  3.7285 59.899  3.5292 -2.640717      5.133856  
1 1 1 15  -20 20 o 48.575  2.4370 22841.25   2278.85   22205.06   3236.54   23466.73   3209.18   47.824  3.5292 49.180  3.3998 -1.356197      4.900397  
1 1 1 15  -20 21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -19 0  o 62.053  2.6100 37246.80   3120.79   40349.40   4438.43   34213.03   4388.92   64.544  3.5748 59.400  3.8466 5.143566       5.251242  
1 1 1 15  -19 1  o 65.762  3.7976 41897.79   4802.44   41897.79   4802.44   0.0000     0.0000    65.762  3.7976 ?       ?      0.000000       3.797613  
1 1 1 15  -19 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -19 3  o 43.923  2.3987 18684.61   2027.01   20896.53   2917.85   16621.48   2818.00   46.404  3.2770 41.336  3.5649 5.068401       4.842228  
1 1 1 15  -19 4  o 36.293  2.2988 12769.79   1602.95   14441.69   2281.88   11141.04   2252.24   38.549  3.0910 33.786  3.5025 4.763004       4.671395  
1 1 1 15  -19 5  o 49.237  2.0312 23448.76   1927.24   22205.02   2382.12   25805.42   3279.05   47.884  2.5856 51.590  3.3086 -3.705509      4.199067  
1 1 1 15  -19 6  o 68.735  2.4707 45678.38   3274.32   47586.16   5059.42   44303.50   4295.08   70.100  3.7509 67.656  3.2972 2.444626       4.994086  
1 1 1 15  -19 7  o 52.454  2.4458 26625.29   2470.74   27677.21   3512.18   25594.68   3476.41   53.428  3.4219 51.363  3.5261 2.064983       4.913485  
1 1 1 15  -19 8  o 46.973  1.6860 21333.41   1526.98   21172.81   2166.64   21491.91   2152.38   46.764  2.4072 47.118  2.3730 -0.3537407     3.380188  
1 1 1 15  -19 9  o 47.712  2.3868 22036.05   2192.28   21604.75   3121.59   22455.81   3079.55   47.175  3.4502 48.109  3.3353 -0.9331856     4.798733  
1 1 1 15  -19 10 o 59.413  2.2432 34133.37   2569.22   34935.75   4143.55   33632.19   3274.74   60.043  3.5898 58.947  2.8854 1.096210       4.605683  
1 1 1 15  -19 11 o 62.962  2.5950 38343.75   3148.61   40778.19   4492.18   35992.82   4414.46   64.885  3.5990 60.937  3.7696 3.948750       5.211840  
1 1 1 15  -19 12 o 19.359  3.6246 3737.01    1305.33   3737.01    1305.33   0.0000     0.0000    19.359  3.6246 ?       ?      0.000000       3.624645  
1 1 1 15  -19 13 o 62.328  2.5884 37576.73   3108.85   37520.71   4443.22   37630.46   4351.38   62.225  3.7144 62.321  3.6312 -0.9616852E-01 5.194429  
1 1 1 15  -19 14 o 117.851 3.5699 134235.30  8115.57   143117.09  11538.90  125541.10  11416.38  121.644 4.9220 113.904 5.2036 7.739632       7.162679  
1 1 1 15  -19 15 o 93.209  3.1049 83984.94   5581.29   76798.89   7944.22   90989.08   7843.03   89.062  4.6348 96.981  4.1975 -7.919807      6.253038  
1 1 1 15  -19 16 o 73.290  2.7549 51940.66   3892.35   53318.00   5546.50   50604.16   5463.68   74.207  3.8838 72.286  3.9286 1.920921       5.524317  
1 1 1 15  -19 17 o 78.900  2.8479 60188.84   4332.29   63735.44   6164.37   56727.43   6089.89   81.148  3.9453 76.536  4.1355 4.612404       5.715627  
1 1 1 15  -19 18 o 17.450  3.6521 3051.21    1191.21   0.0000     0.0000    3051.21    1191.21   ?       ?      17.450  3.6521 0.000000       3.652147  
1 1 1 15  -19 19 o 51.481  2.1136 25634.96   2096.87   26050.50   3478.26   25397.72   2628.13   51.823  3.4959 51.216  2.6663 0.6064720      4.396632  
1 1 1 15  -19 20 o 40.306  2.3654 15741.10   1833.15   17560.91   2605.21   13956.44   2579.92   42.526  3.1956 37.850  3.5717 4.675953       4.792609  
1 1 1 15  -19 21 o 10.204  3.5532 892.898    858.529   0.0000     0.0000    892.898    858.529   ?       ?      10.204  3.5532 0.000000       3.553167  
1 1 1 15  -18 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -18 1  o 65.036  3.7294 40976.89   4664.43   0.0000     0.0000    40976.89   4664.43   ?       ?      65.036  3.7294 0.000000       3.729383  
1 1 1 15  -18 2  o 40.770  1.7186 16078.97   1350.10   17590.04   1611.03   12514.26   2474.43   42.636  1.9619 35.817  3.6273 6.818966       4.123840  
1 1 1 15  -18 3  o 71.216  2.7339 49044.99   3753.01   51298.63   5329.02   46827.29   5286.36   72.788  3.8042 69.526  3.9534 3.261917       5.486496  
1 1 1 15  -18 4  o 64.951  2.6339 40802.67   3297.03   43956.00   4682.75   37702.77   4642.91   67.373  3.6122 62.366  3.8740 5.006615       5.296803  
1 1 1 15  -18 5  o 119.633 3.7174 138332.30  8578.09   145288.59  12466.67  132077.41  11821.52  122.550 5.2799 116.836 5.2527 5.714149       7.447692  
1 1 1 15  -18 6  o 47.801  2.3975 22118.80   2206.13   18421.08   3126.27   25786.71   3113.64   43.516  3.7568 51.582  3.1406 -8.065960      4.896619  
1 1 1 15  -18 7  o 88.308  2.9317 75384.05   4992.87   73910.16   7251.58   76712.56   6884.66   87.382  4.3104 89.042  4.0140 -1.659019      5.890002  
1 1 1 15  -18 8  o 50.933  2.4221 25105.86   2375.57   24763.08   3373.65   25442.97   3345.65   50.521  3.4790 51.219  3.4017 -0.6972885     4.865667  
1 1 1 15  -18 9  o 55.027  2.1479 29283.28   2278.13   30990.68   3752.74   28286.88   2866.80   56.547  3.4529 54.054  2.7553 2.492558       4.417523  
1 1 1 15  -18 10 o 19.161  2.3036 3596.31    835.332   3744.00    1200.22   3457.55    1163.32   19.419  3.3196 18.639  3.3553 0.7805195      4.719894  
1 1 1 15  -18 11 o 76.240  2.7890 56202.00   4099.57   60243.93   5834.81   52261.38   5761.23   78.894  3.8412 73.455  4.0773 5.438560       5.601665  
1 1 1 15  -18 12 o 62.417  2.5867 37683.86   3111.31   38337.96   4440.11   37052.84   4361.07   62.904  3.6710 61.837  3.6684 1.066776       5.189674  
1 1 1 15  -18 13 o 38.051  2.3278 14033.20   1702.41   15205.91   2442.35   12924.98   2374.24   39.552  3.2255 36.426  3.4149 3.125572       4.697351  
1 1 1 15  -18 14 o 22.608  2.3762 4989.97    1021.99   4148.09    1473.46   5770.46    1418.72   20.388  3.8841 24.249  3.1004 -3.861078      4.969778  
1 1 1 15  -18 15 o 109.506 3.4504 115906.50  7287.81   113982.90  10495.64  117697.50  10127.28  108.532 5.0211 110.301 4.7655 -1.769348      6.922569  
1 1 1 15  -18 16 o 53.663  2.1753 27852.87   2249.73   31067.20   3703.26   25972.74   2832.27   56.620  3.4025 51.785  2.8429 4.834633       4.433863  
1 1 1 15  -18 17 o 49.061  2.1286 23285.80   2012.03   20348.14   2531.20   28327.72   3316.06   45.815  2.8753 54.069  3.1899 -8.254261      4.294497  
1 1 1 15  -18 18 o 44.657  1.9177 19292.19   1650.02   16065.67   2857.45   20906.23   2021.02   40.623  3.6823 46.476  2.2585 -5.852619      4.319691  
1 1 1 15  -18 19 o 67.021  2.4273 43429.82   3136.53   45073.80   4130.56   41190.88   4820.37   68.250  3.1423 65.200  3.8454 3.050102       4.965948  
1 1 1 15  -18 20 o 73.057  2.5924 51602.82   3651.83   52976.05   5520.40   50534.30   4869.54   73.968  3.8781 72.258  3.5000 1.710251       5.223936  
1 1 1 15  -18 21 o 32.583  2.3374 10304.35   1461.06   10920.74   2074.72   9697.92    2057.89   33.472  3.2504 31.504  3.4381 1.968287       4.731363  
1 1 1 15  -17 0  o 116.554 5.0628 131423.41  11368.59  131423.41  11368.59  0.0000     0.0000    116.554 5.0628 ?       ?      0.000000       5.062755  
1 1 1 15  -17 1  o 64.074  2.6221 39708.86   3237.75   36357.83   4594.34   43015.13   4563.55   61.238  3.9052 66.649  3.5584 -5.411301      5.283278  
1 1 1 15  -17 2  o 99.577  3.2279 95846.02   6199.17   102725.10  8791.87   89044.41   8742.24   103.048 4.4282 95.912  4.7344 7.135109       6.482538  
1 1 1 15  -17 3  o 59.234  2.0097 33918.42   2295.60   33609.15   3246.95   34227.50   3245.99   58.927  2.8617 59.470  2.8345 -0.5421829     4.027880  
1 1 1 15  -17 4  o 79.187  2.6997 60618.75   4122.51   63048.44   5566.63   57667.65   6134.93   80.726  3.5796 77.169  4.1316 3.556183       5.466611  
1 1 1 15  -17 5  o 72.471  2.7458 50787.52   3836.01   48806.15   5436.75   52751.77   5413.20   70.983  3.9820 73.814  3.8103 -2.831223      5.511293  
1 1 1 15  -17 6  o 29.446  2.2471 8421.46    1268.19   8084.30    1798.05   8755.21    1788.96   28.746  3.2985 29.947  3.1398 -1.201149      4.554010  
1 1 1 15  -17 7  o 36.121  2.2853 12649.28   1586.04   11446.43   2248.95   13839.49   2237.10   34.257  3.4462 37.731  3.0974 -3.474335      4.633538  
1 1 1 15  -17 8  o 28.583  2.2461 7937.63    1229.87   8786.40    1748.26   7106.04    1730.48   30.010  3.0593 26.913  3.4055 3.096174       4.577903  
1 1 1 15  -17 9  f 120.222 3.7216 139695.00  8630.06   143375.30  12576.99  136420.30  11863.72  121.735 5.3629 118.748 5.1858 2.987328       7.460076  
1 1 1 15  -17 10 o 89.149  3.0145 76828.95   5182.44   77985.06   7355.64   75689.37   7302.81   89.767  4.2551 88.432  4.2889 1.335785       6.041599  
1 1 1 15  -17 11 o 22.141  1.6164 4758.94    686.404   4938.73    1376.06   4699.39    791.968   22.378  3.2815 21.980  1.8839 0.3980579      3.783833  
1 1 1 15  -17 12 o 7.4872  2.6068 480.845    462.108   862.624    768.315   264.458    578.427   9.8722  3.3644 7.1566  2.8289 2.715541       4.395658  
1 1 1 15  -17 13 o 57.033  2.2220 31456.10   2442.62   30306.64   3133.87   33235.26   3898.89   55.948  2.9105 58.566  3.4627 -2.617813      4.523386  
1 1 1 15  -17 14 o 35.472  1.5473 12173.11   1057.43   14288.22   1525.12   10215.03   1467.42   38.412  2.0635 32.440  2.3584 5.972118       3.133740  
1 1 1 15  -17 15 o 81.613  2.8843 64396.32   4538.87   66037.72   6466.99   62802.82   6371.92   82.598  4.0667 80.542  4.1101 2.055695       5.781945  
1 1 1 15  -17 16 f 82.390  2.8987 65627.03   4604.98   68471.09   6557.65   62860.10   6468.12   84.111  4.0490 80.576  4.1708 3.534515       5.812915  
1 1 1 15  -17 17 o 118.438 3.5806 135575.30  8180.37   148019.20  11613.31  123320.40  11524.77  123.715 4.8703 112.886 5.3012 10.82936       7.198798  
1 1 1 15  -17 18 o 36.901  3.2985 13253.55   2325.85   0.0000     0.0000    13253.55   2325.85   ?       ?      36.901  3.2985 0.000000       3.298476  
1 1 1 15  -17 19 o 38.837  1.8353 14596.99   1372.65   11911.09   2427.41   15859.60   1664.30   34.931  3.6522 40.471  2.1370 -5.539452      4.231477  
1 1 1 15  -17 20 o 87.196  2.9964 73503.58   5038.31   71187.12   7140.46   75800.38   7110.13   85.753  4.3257 88.502  4.1717 -2.749229      6.009559  
1 1 1 15  -17 21 o 24.998  1.6249 6059.55    780.211   6444.29    1107.80   5680.88    1099.02   25.735  2.2516 24.137  2.3890 1.598021       3.282828  
1 1 1 15  -16 0  f 77.282  4.0243 57827.45   5985.49   57827.45   5985.49   0.0000     0.0000    77.282  4.0243 ?       ?      0.000000       4.024293  
1 1 1 15  -16 1  f 92.485  3.0945 82685.09   5519.18   86687.70   7822.94   78718.38   7787.78   94.653  4.2908 90.178  4.4859 4.474525       6.207584  
1 1 1 15  -16 2  o 129.847 3.8368 162945.50  9610.70   160699.50  13616.02  165175.59  13567.27  128.889 5.4828 130.678 5.3875 -1.789856      7.686757  
1 1 1 15  -16 3  o 147.068 4.2069 209022.41  11936.09  198050.41  16907.32  219924.30  16853.18  143.083 6.1329 150.805 5.7976 -7.721664      8.439430  
1 1 1 15  -16 4  o 99.837  3.2313 96347.58   6221.91   98720.40   8820.62   93997.77   8777.74   101.010 4.5333 98.556  4.6247 2.454933       6.475989  
1 1 1 15  -16 5  o 42.748  2.3457 17698.26   1929.08   19643.21   2737.42   15779.48   2718.95   44.992  3.1708 40.270  3.5319 4.721413       4.746384  
1 1 1 15  -16 6  o 137.665 3.9951 183153.59  10610.20  177233.50  15011.16  189064.09  14999.03  135.357 5.7557 139.817 5.5660 -4.460251      8.006742  
1 1 1 15  -16 7  o 123.888 3.8078 148342.91  9099.54   153659.20  12486.55  142322.09  13288.22  126.043 5.1405 121.271 5.6897 4.771400       7.667969  
1 1 1 15  -16 8  o 201.516 5.4151 392404.09  21054.74  398386.81  29782.61  386426.81  29769.18  202.977 7.6112 199.899 7.7258 3.078766       10.84526  
1 1 1 15  -16 9  o 189.466 5.1380 346882.19  18782.43  339295.41  26578.33  354450.81  26546.45  187.307 7.3619 191.457 7.1925 -4.150284      10.29220  
1 1 1 15  -16 10 o 106.786 3.3485 110218.40  6896.93   108720.30  9775.52   111703.10  9732.08   106.002 4.7876 107.453 4.7012 -1.451035      6.709904  
1 1 1 15  -16 11 o 55.989  1.9250 30305.22   2078.30   30562.61   2950.41   30051.71   2928.05   56.193  2.7269 55.720  2.7293 0.4728928      3.858133  
1 1 1 15  -16 12 o 66.578  2.6286 42868.41   3373.11   43885.32   4795.24   41872.38   4745.73   67.314  3.7030 65.744  3.7534 1.569542       5.272589  
1 1 1 15  -16 13 o 98.992  3.2031 94723.30   6115.42   91513.74   8689.52   97872.98   8608.08   97.241  4.6406 100.579 4.4426 -3.338257      6.424326  
1 1 1 15  -16 14 o 39.675  1.8928 15234.22   1446.08   16970.37   2588.23   14446.30   1743.61   41.798  3.2315 38.608  2.3497 3.189781       3.995437  
1 1 1 15  -16 15 o 79.233  2.8390 60697.19   4337.08   66066.17   6179.33   55484.43   6088.77   82.625  3.8835 75.687  4.1818 6.937386       5.706926  
1 1 1 15  -16 16 o 84.653  2.9336 69278.97   4788.66   74375.84   6816.88   64313.57   6728.37   87.671  4.0371 81.499  4.2900 6.172348       5.890879  
1 1 1 15  -16 17 o 55.867  2.2205 30184.80   2390.91   34012.72   3886.57   27854.18   3032.64   59.252  3.4109 53.628  2.9394 5.623638       4.502738  
1 1 1 15  -16 18 o 39.906  2.3462 15430.48   1800.19   14081.42   2563.86   16742.30   2528.24   38.024  3.5318 41.518  3.1773 -3.494293      4.750697  
1 1 1 15  -16 19 o 33.897  1.9052 11129.82   1242.17   9890.52    1504.70   13781.51   2201.02   31.910  2.4607 37.655  3.0529 -5.745623      3.921106  
1 1 1 15  -16 20 o 19.686  2.0881 3784.28    781.782   4322.72    1325.14   3496.82    968.234   20.889  3.4017 18.833  2.7427 2.056578       4.369675  
1 1 1 15  -16 21 o 12.657  2.8726 1608.90    686.024   1842.21    972.433   1377.73    967.950   13.581  3.6357 12.013  3.7573 1.568404       5.228357  
1 1 1 15  -16 22 o 22.878  2.4135 5110.16    1050.27   4810.05    1480.92   5413.85    1489.72   22.033  3.6049 23.436  3.3898 -1.403273      4.948354  
1 1 1 15  -15 0  o 92.762  3.1024 83181.95   5549.85   84586.70   7861.74   81786.50   7835.68   93.493  4.3663 91.926  4.4268 1.566864       6.217780  
1 1 1 15  -15 1  o 183.284 5.0087 324618.50  17712.05  321826.81  25064.66  327402.91  25032.62  182.423 7.1283 184.002 7.0577 -1.578690      10.03114  
1 1 1 15  -15 2  o 125.005 3.7305 151022.30  8995.86   163015.50  12743.63  139109.80  12700.62  129.832 5.0924 119.901 5.4996 9.930779       7.495230  
1 1 1 15  -15 3  o 33.016  2.2764 10575.69   1442.59   8391.29    2050.69   12715.69   2029.74   29.244  3.7147 36.170  2.9309 -6.925577      4.731699  
1 1 1 15  -15 4  o 35.611  2.2885 12295.93   1565.54   12219.18   2226.58   12370.98   2201.64   35.420  3.2928 35.647  3.2332 -0.2266808     4.614770  
1 1 1 15  -15 5  o 122.846 3.7648 145858.59  8921.10   163400.20  12279.31  126249.60  12982.75  129.992 4.9001 114.192 5.9072 15.80064       7.675012  
1 1 1 15  -15 6  o 65.211  3.0878 41153.72   3877.57   41153.72   3877.57   0.0000     0.0000    65.211  3.0878 ?       ?      0.000000       3.087788  
1 1 1 15  -15 7  o 109.741 3.4132 116400.20  7224.78   109915.40  10217.34  122885.10  10217.43  106.575 4.9780 112.712 4.7043 -6.137199      6.849150  
1 1 1 15  -15 8  o 105.250 3.3482 107073.40  6796.90   111317.00  9688.55   102960.80  9537.77   107.267 4.6883 103.149 4.8011 4.117798       6.710500  
1 1 1 15  -15 9  o 36.963  2.2807 13242.67   1620.12   13229.80   2296.56   13255.41   2285.85   36.871  3.2587 36.909  3.2398 -0.3762054E-01 4.595159  
1 1 1 15  -15 10 o 62.132  2.5638 37339.20   3069.67   39218.68   4354.96   35483.34   4327.50   63.631  3.5581 60.505  3.7215 3.125832       5.148776  
1 1 1 15  -15 11 o 60.042  3.6137 34936.01   4170.77   34936.01   4170.77   0.0000     0.0000    60.042  3.6137 ?       ?      0.000000       3.613683  
1 1 1 15  -15 12 o 109.978 3.4065 116902.70  7226.39   126378.40  10249.93  107538.10  10189.66  114.308 4.6529 105.412 5.0198 8.896309       6.844575  
1 1 1 15  -15 13 o 76.008  2.7853 55859.76   4081.52   57184.74   5812.94   54571.34   5732.18   76.855  3.9295 75.072  3.9679 1.783440       5.584354  
1 1 1 15  -15 14 o 77.316  2.6510 57788.78   3952.44   60439.60   5352.81   54610.89   5860.85   79.037  3.5157 75.094  4.0564 3.942909       5.367888  
1 1 1 15  -15 15 o 91.105  3.0081 80233.48   5285.26   83703.18   7625.54   77025.71   7332.07   93.007  4.2567 89.212  4.2681 3.795593       6.027995  
1 1 1 15  -15 16 o 44.527  2.3630 19198.75   2024.71   22979.21   2897.02   15588.94   2830.88   48.684  3.0973 40.009  3.7060 8.675892       4.829887  
1 1 1 15  -15 17 o 32.777  2.3051 10425.29   1449.85   10901.11   2069.03   9966.23    2032.26   33.443  3.2443 31.952  3.3428 1.490429       4.658312  
1 1 1 15  -15 18 f 65.527  2.6292 41527.89   3320.45   44738.77   4724.55   38393.95   4667.61   67.972  3.6121 62.939  3.8587 5.033394       5.285547  
1 1 1 15  -15 19 o 48.537  2.0281 22787.93   1896.86   22319.06   3204.20   23040.90   2353.59   47.951  3.4839 48.784  2.5066 -0.8333015     4.291923  
1 1 1 15  -15 20 o 13.376  2.8087 1793.02    702.417   1907.39    990.201   1677.17    996.564   13.811  3.6558 13.041  3.7544 0.7699652      5.240291  
1 1 1 15  -15 21 o 31.428  1.7977 9568.39    1086.53   10264.74   1312.96   8055.34    1935.37   32.536  2.1008 28.661  3.5740 3.875246       4.145675  
1 1 1 15  -15 22 o 61.754  2.1318 36868.27   2538.58   35815.16   3590.49   37920.91   3589.69   60.825  3.0665 62.596  2.9780 -1.771255      4.274579  
1 1 1 15  -14 0  o 147.434 4.4496 210081.30  12654.72  199762.00  17050.82  222735.91  18881.89  143.701 6.1584 151.741 6.4581 -8.040314      8.923740  
1 1 1 15  -14 1  o 177.407 4.8762 304138.09  16690.44  290519.09  23615.10  317731.09  23592.59  173.311 7.0704 181.271 6.7511 -7.960190      9.775933  
1 1 1 15  -14 2  o 45.403  3.3657 20014.34   2930.14   0.0000     0.0000    20014.34   2930.14   ?       ?      45.403  3.3657 0.000000       3.365711  
1 1 1 15  -14 3  o 99.427  3.2076 95556.02   6151.03   92373.80   8677.69   98769.51   8720.21   97.699  4.6122 101.038 4.4802 -3.338860      6.429969  
1 1 1 15  -14 4  o 99.786  3.2181 96248.49   6193.35   87303.43   8742.05   105262.10  8775.49   94.965  4.7821 104.317 4.3656 -9.351791      6.475112  
1 1 1 15  -14 5  o 87.216  2.9894 73535.84   5027.74   79187.87   7127.58   67938.30   7093.14   90.466  4.0903 83.764  4.4002 6.701805       6.007686  
1 1 1 15  -14 6  o 153.319 4.3345 227163.80  12821.19  199257.70  18137.98  255032.50  18125.83  143.501 6.5623 162.414 5.7882 -18.91284      8.750238  
1 1 1 15  -14 7  o 188.322 5.4567 342739.50  19824.49  331532.69  30346.83  351082.41  26183.73  185.099 8.5122 190.546 7.1280 -5.447296      11.10254  
1 1 1 15  -14 8  o 140.161 4.0410 189853.30  10926.69  190370.00  15450.10  189336.20  15455.26  140.294 5.7144 139.911 5.7321 0.3827820      8.093926  
1 1 1 15  -14 9  o 39.472  2.2991 15095.36   1744.99   15116.78   2469.31   15073.99   2466.27   39.431  3.2721 39.375  3.2729 0.5630493E-01  4.628039  
1 1 1 15  -14 10 o 76.985  2.7971 57303.36   4151.58   56763.34   5880.16   57840.12   5862.32   76.568  3.9904 77.295  3.9403 -0.7273483     5.607928  
1 1 1 15  -14 11 o 172.453 5.4412 287456.41  18098.95  288393.09  25597.89  286520.00  25593.69  172.648 7.6967 172.084 7.7209 0.5637817      10.90194  
1 1 1 15  -14 12 o 65.252  3.7172 41247.67   4664.84   41247.67   4664.84   0.0000     0.0000    65.252  3.7172 ?       ?      0.000000       3.717160  
1 1 1 15  -14 13 o 78.789  2.8243 60018.43   4290.44   64298.41   6096.48   55818.59   6039.13   81.509  3.8841 75.918  4.1347 5.591110       5.672905  
1 1 1 15  -14 14 o 67.416  2.6532 43954.01   3447.63   40682.15   4905.15   47148.41   4846.74   64.789  3.9389 69.784  3.6086 -4.994720      5.342048  
1 1 1 15  -14 15 o 115.700 3.6012 129385.60  8036.85   127883.50  11668.22  130741.50  11085.77  114.961 5.2696 116.256 4.9490 -1.294258      7.229213  
1 1 1 15  -14 16 o 65.970  2.6258 42090.56   3338.68   46078.77   4758.63   38224.11   4685.42   68.987  3.5841 62.797  3.8825 6.189461       5.283864  
1 1 1 15  -14 17 o 90.522  2.9373 79206.81   5128.10   80127.14   7257.95   78289.38   7246.51   91.000  4.1408 89.946  4.1832 1.053764       5.886021  
1 1 1 15  -14 18 o 25.073  1.7984 6101.76    865.036   4465.29    1535.08   6863.20    1047.12   21.170  3.8984 26.581  2.0558 -5.411003      4.407249  
1 1 1 15  -14 19 o 66.188  2.6457 42369.46   3374.97   38812.66   4790.05   45875.89   4756.00   63.277  3.9393 68.834  3.5902 -5.556778      5.329877  
1 1 1 15  -14 20 o 63.453  2.3233 38929.64   2842.22   41657.82   3695.53   34979.19   4446.98   65.617  2.9236 60.064  3.8541 5.553413       4.837507  
1 1 1 15  -14 21 o 57.696  2.5367 32205.18   2819.59   31714.29   3994.68   32692.55   3980.36   57.194  3.6354 58.077  3.5660 -0.8832207     5.092426  
1 1 1 15  -14 22 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -13 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -13 1  o 55.241  2.1904 29511.98   2332.10   34374.13   3835.66   26660.47   2937.40   59.571  3.3476 52.465  2.9105 7.105869       4.435928  
1 1 1 15  -13 2  o 81.705  4.1152 64625.11   6472.42   64625.11   6472.42   0.0000     0.0000    81.705  4.1152 ?       ?      0.000000       4.115158  
1 1 1 15  -13 3  o 147.161 4.2033 209287.00  11933.45  203599.00  16894.97  214950.20  16857.98  145.081 6.0432 149.085 5.8667 -4.003357      8.422483  
1 1 1 15  -13 4  o 14.302  2.4516 2030.98    652.753   749.171    928.662   3282.70    917.698   9.9602  3.6678 18.243  2.6850 -8.283062      4.545563  
1 1 1 15  -13 5  o 91.332  3.0637 80636.52   5396.13   83822.64   7650.42   77482.07   7612.29   93.073  4.2676 89.469  4.4194 3.604431       6.143581  
1 1 1 15  -13 6  o 73.904  2.7575 52812.62   3928.70   56178.32   5566.02   49470.99   5546.08   76.181  3.7952 71.464  4.0350 4.717415       5.539380  
1 1 1 15  -13 7  o 132.561 3.8813 169824.70  9925.41   185384.30  14038.87  154275.00  14034.42  138.460 5.2598 126.269 5.7706 12.19125       7.808017  
1 1 1 15  -13 8  o 107.872 3.3722 112472.10  7016.52   109508.90  9918.33   115440.60  9927.37   106.384 4.8403 109.238 4.7169 -2.854416      6.758509  
1 1 1 15  -13 9  o 60.435  2.2475 35316.59   2618.55   35833.30   3362.29   34520.10   4174.50   60.850  2.8693 59.680  3.6393 1.169907       4.634315  
1 1 1 15  -13 10 o 90.416  3.0334 79027.52   5289.25   77387.78   7482.56   80665.13   7477.71   89.418  4.3461 91.300  4.2527 -1.882553      6.080597  
1 1 1 15  -13 11 o 22.536  2.2506 4953.11    966.432   4999.18    1374.85   4908.11    1358.77   22.521  3.2554 22.312  3.2487 0.2092609      4.599144  
1 1 1 15  -13 12 f 21.932  2.2551 4693.72    941.571   5845.90    1344.68   3585.34    1318.86   24.433  2.9067 18.939  3.7387 5.493958       4.735665  
1 1 1 15  -13 13 o 93.363  3.0461 84258.58   5484.89   82212.23   7682.75   86385.78   7833.05   92.170  4.3282 94.487  4.3040 -2.316711      6.103938  
1 1 1 15  -13 14 o 130.337 5.4352 164320.41  13650.78  164320.41  13650.78  0.0000     0.0000    130.337 5.4352 ?       ?      0.000000       5.435170  
1 1 1 15  -13 15 o 27.096  1.8224 7121.46    948.074   8865.56    1757.60   6405.73    1125.92   30.146  3.0614 25.654  2.2969 4.491949       3.827293  
1 1 1 15  -13 16 o 57.257  2.5031 31716.40   2761.12   35720.25   3937.21   27841.67   3873.21   60.728  3.3704 53.564  3.7683 7.163750       5.055634  
1 1 1 15  -13 17 o 43.283  2.3561 18143.09   1962.01   16701.46   2797.80   19538.06   2752.15   41.439  3.5296 44.868  3.1971 -3.429626      4.762324  
1 1 1 15  -13 18 o 100.052 3.2215 96761.35   6216.60   96136.49   8823.78   97377.20   8759.78   99.674  4.5963 100.320 4.5332 -0.6453629     6.455688  
1 1 1 15  -13 19 o 87.366  2.9108 73783.96   4904.35   74571.98   6782.55   72920.46   7099.93   87.788  4.0112 86.797  4.2485 0.9908981      5.842953  
1 1 1 15  -13 20 o 17.883  2.5270 3149.20    848.404   3256.10    1194.69   3040.45    1205.02   18.050  3.5539 17.415  3.6974 0.6345749      5.128454  
1 1 1 15  -13 21 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -13 22 o 59.962  2.5539 34780.78   2950.60   35587.11   4181.60   33981.21   4164.02   60.602  3.5890 59.210  3.6595 1.392357       5.125703  
1 1 1 15  -12 0  o 141.214 4.0776 192714.41  11108.46  192331.50  15719.90  193096.20  15699.60  141.013 5.7847 141.295 5.7656 -0.2813110     8.167343  
1 1 1 15  -12 1  o 232.699 6.1503 523228.31  27614.57  502394.31  39062.67  544041.50  39043.14  227.925 8.8915 237.211 8.5367 -9.285965      12.32612  
1 1 1 15  -12 2  o 101.267 3.2537 99125.66   6354.92   105208.50  8998.08   93072.14   8976.39   104.286 4.4782 98.062  4.7541 6.223991       6.531165  
1 1 1 15  -12 3  o 213.924 5.7119 442210.69  23576.70  419979.50  33358.06  464400.41  33326.94  208.387 8.3056 219.162 7.8870 -10.77560      11.45371  
1 1 1 15  -12 4  o 66.881  2.6528 43259.56   3419.59   41743.89   4851.14   44756.49   4821.06   65.638  3.8438 67.981  3.6859 -2.343826      5.325540  
1 1 1 15  -12 5  f 115.993 3.6120 130043.10  8081.38   136093.00  11204.43  123483.20  11667.19  118.617 4.9017 112.957 5.3637 5.659660       7.266098  
1 1 1 15  -12 6  o 63.152  2.3821 38565.21   2900.01   46957.30   4572.75   32918.95   3750.79   69.652  3.4099 58.292  3.3459 11.35974       4.777259  
1 1 1 15  -12 7  o 72.873  2.7384 51350.82   3846.98   50412.07   5444.90   52286.52   5436.01   72.148  3.9226 73.485  3.8438 -1.337135      5.491937  
1 1 1 15  -12 8  o 141.646 4.2712 193911.00  11670.42  196584.00  17361.35  191707.50  15763.09  142.544 6.3225 140.783 5.8103 1.760544       8.586796  
1 1 1 15  -12 9  o 19.654  2.2933 3780.75    854.112   4139.73    1219.34   3434.93    1196.77   20.462  3.1896 18.561  3.4661 1.901005       4.710338  
1 1 1 15  -12 10 o 67.799  2.6479 44453.69   3460.34   45594.81   4892.88   43311.84   4894.44   68.616  3.7062 66.865  3.8060 1.750641       5.312376  
1 1 1 15  -12 11 o 114.129 3.4895 125890.80  7681.96   127750.90  10871.28  124035.70  10856.59  114.918 4.9098 113.228 4.9770 1.689369       6.991244  
1 1 1 15  -12 12 o 164.292 4.5640 260835.59  14466.61  256379.00  20473.84  265279.19  20443.94  162.814 6.5246 165.626 6.4036 -2.811096      9.142077  
1 1 1 15  -12 13 o 135.855 3.9400 178367.91  10326.33  186158.70  14623.67  170619.50  14583.69  138.741 5.4686 132.805 5.6995 5.935806       7.898685  
1 1 1 15  -12 14 o 36.999  1.7189 13247.12   1224.85   13646.27   1464.49   12317.92   2234.45   37.538  2.0277 35.565  3.2906 1.973698       3.865165  
1 1 1 15  -12 15 o 25.375  2.3078 6268.89    1118.57   7485.10    1598.25   5101.21    1566.04   27.675  3.0404 22.692  3.7010 4.983686       4.789731  
1 1 1 15  -12 16 o 37.941  1.9221 13936.06   1403.77   11970.06   1706.13   18056.20   2469.88   35.117  2.5327 43.140  2.9830 -8.022388      3.913169  
1 1 1 15  -12 17 o 119.092 3.5897 137076.30  8246.68   146329.09  11700.90  127943.70  11624.62  123.003 4.9358 114.989 5.2485 8.013756       7.204795  
1 1 1 15  -12 18 o 103.972 3.2932 104488.30  6604.09   109785.50  9372.12   99263.95   9307.40   106.531 4.5661 101.278 4.7721 5.252739       6.604673  
1 1 1 15  -12 19 o 44.746  2.3636 19387.10   2035.19   19049.69   2908.11   19710.97   2849.17   44.284  3.4271 45.060  3.2969 -0.7763100     4.755488  
1 1 1 15  -12 20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -12 21 o 11.092  2.3681 1233.65    491.821   1489.72    788.395   1070.52    629.279   12.214  3.2754 10.411  2.9790 1.802806       4.427495  
1 1 1 15  -12 22 o 33.051  2.2797 10598.19   1446.19   11052.02   2050.82   10149.27   2039.68   33.681  3.1910 32.250  3.3225 1.430996       4.606652  
1 1 1 15  -11 0  o 184.241 5.0321 328015.50  17887.75  326956.31  25300.06  329074.19  25294.14  183.873 7.1384 184.469 7.1135 -0.5964050     10.07759  
1 1 1 15  -11 1  o 151.570 6.0867 222189.41  17780.17  0.0000     0.0000    222189.41  17780.17  ?       ?      151.570 6.0867 0.000000       6.086652  
1 1 1 15  -11 2  o 142.218 6.3860 195695.50  17494.46  0.0000     0.0000    195695.50  17494.46  ?       ?      142.218 6.3860 0.000000       6.385969  
1 1 1 15  -11 3  f 192.205 7.3726 357246.19  27315.41  0.0000     0.0000    357246.19  27315.41  ?       ?      192.205 7.3726 0.000000       7.372578  
1 1 1 15  -11 4  f 121.263 3.7500 142124.41  8771.27   142862.50  12777.12  141466.41  12062.58  121.513 5.4587 120.929 5.1771 0.5840073      7.523316  
1 1 1 15  -11 5  o 129.648 3.8210 162445.59  9556.45   172805.30  13538.60  152158.20  13491.24  133.673 5.2547 125.406 5.5846 8.267113       7.668120  
1 1 1 15  -11 6  o 129.566 3.9374 162248.80  9840.57   174278.41  13445.84  148373.09  14440.69  134.245 5.1962 123.811 6.0579 10.43385       7.981092  
1 1 1 15  -11 7  o 134.775 4.0604 175554.80  10556.32  190874.80  14350.50  157489.41  15583.36  140.497 5.2985 127.552 6.3461 12.94411       8.267228  
1 1 1 15  -11 8  o 67.236  2.6468 43720.13   3430.07   42745.25   4851.79   44694.25   4849.92   66.426  3.7980 67.933  3.7109 -1.507133      5.309918  
1 1 1 15  -11 9  o 127.564 3.7715 157266.70  9281.12   137151.00  13120.38  177413.70  13130.59  119.041 5.7239 135.455 5.0282 -16.41344      7.618805  
1 1 1 15  -11 10 o 110.151 3.4131 117271.80  7251.85   117127.20  10253.53  117416.50  10257.78  110.030 4.8372 110.166 4.8332 -0.1362152     6.838029  
1 1 1 15  -11 11 o 32.828  2.2449 10454.95   1414.64   11099.78   2003.26   9813.53    1997.96   33.762  3.1073 31.707  3.3116 2.054682       4.541151  
1 1 1 15  -11 12 o 177.937 4.8700 305955.50  16719.31  303400.69  23655.45  308505.69  23633.91  177.124 6.9289 178.612 6.8644 -1.488678      9.753450  
1 1 1 15  -11 13 o 154.180 6.1516 229903.30  18279.95  229903.30  18279.95  0.0000     0.0000    154.180 6.1516 ?       ?      0.000000       6.151638  
1 1 1 15  -11 14 o 46.608  2.3746 21030.48   2130.34   21030.48   2130.34   0.0000     0.0000    46.608  2.3746 ?       ?      0.000000       2.374609  
1 1 1 15  -11 15 o 74.177  3.9178 53278.57   5592.43   53278.57   5592.43   0.0000     0.0000    74.177  3.9178 ?       ?      0.000000       3.917799  
1 1 1 15  -11 16 o 60.795  2.9497 35773.43   3452.81   35773.43   3452.81   0.0000     0.0000    60.795  2.9497 ?       ?      0.000000       2.949658  
1 1 1 15  -11 17 o 94.889  4.4357 87132.20   8106.01   87132.20   8106.01   0.0000     0.0000    94.889  4.4357 ?       ?      0.000000       4.435736  
1 1 1 15  -11 18 o 71.367  3.8654 49325.42   5307.65   49325.42   5307.65   0.0000     0.0000    71.367  3.8654 ?       ?      0.000000       3.865423  
1 1 1 15  -11 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -11 20 o 45.207  1.9145 19769.47   1667.69   19427.18   2908.47   19937.13   2035.55   44.726  3.3926 45.379  2.3305 -0.6535683     4.115911  
1 1 1 15  -11 21 o 58.598  2.2164 33204.15   2503.68   32219.68   4033.41   33821.26   3193.39   57.650  3.6414 59.116  2.8051 -1.466644      4.596611  
1 1 1 15  -10 0  o 92.359  3.0323 82456.47   5401.23   79632.04   7790.56   85070.66   7494.99   90.703  4.4612 93.770  4.1491 -3.067780      6.092412  
1 1 1 15  -10 1  o 75.589  2.6526 55239.33   3866.23   49662.57   5175.93   62278.32   5815.04   71.617  3.7554 80.222  3.7640 -8.604164      5.317018  
1 1 1 15  -10 2  o 24.105  2.2518 5659.66    1036.11   8035.45    1471.75   3325.19    1458.90   28.722  2.6844 18.193  4.2323 10.52899       5.011821  
1 1 1 15  -10 3  o 136.029 3.9581 178825.41  10386.88  187175.30  14703.84  170508.50  14674.73  139.119 5.4836 132.760 5.7372 6.359039       7.936312  
1 1 1 15  -10 4  o 98.103  3.1673 93028.38   5992.90   98137.56   8434.65   87819.64   8516.42   100.719 4.3466 95.253  4.6436 5.466133       6.360504  
1 1 1 15  -10 5  o 144.946 4.1541 203033.70  11616.19  188333.30  16448.52  217660.20  16407.12  139.523 6.1194 150.030 5.6729 -10.50726      8.344396  
1 1 1 15  -10 6  f 194.748 5.2638 366489.09  19778.97  363273.91  27997.96  369692.31  27945.50  193.817 7.4942 195.528 7.4141 -1.710327      10.54192  
1 1 1 15  -10 7  o 71.397  3.8626 49366.53   5306.10   49366.53   5306.10   0.0000     0.0000    71.397  3.8626 ?       ?      0.000000       3.862635  
1 1 1 15  -10 8  o 68.464  2.6680 45329.38   3520.80   43094.89   4985.72   47552.14   4972.63   66.692  3.8878 70.079  3.6872 -3.386108      5.358278  
1 1 1 15  -10 9  o 65.004  2.6115 40867.53   3271.65   42602.97   4627.28   39132.79   4626.35   66.324  3.6264 63.548  3.7869 2.776333       5.243234  
1 1 1 15  -10 10 o 112.092 3.5117 121444.40  7592.54   125006.90  10551.68  117619.60  10933.44  113.678 4.8173 110.247 5.1495 3.431305       7.051452  
1 1 1 15  -10 11 o 83.670  4.1289 67764.15   6651.03   67764.15   6651.03   0.0000     0.0000    83.670  4.1289 ?       ?      0.000000       4.128866  
1 1 1 15  -10 12 o 41.298  2.3022 16519.97   1828.86   19245.87   2593.56   13823.98   2579.30   44.541  3.0332 37.666  3.5892 6.875061       4.699203  
1 1 1 15  -10 13 o 121.778 3.6459 143325.70  8564.60   135172.80  12124.16  151446.30  12100.24  118.197 5.3252 125.136 5.0172 -6.939072      7.316435  
1 1 1 15  -10 14 o 111.097 3.4869 119298.50  7471.93   123244.90  10771.36  115638.10  10373.68  112.867 4.9537 109.323 4.9262 3.544266       6.986183  
1 1 1 15  -10 15 o 61.759  2.5494 36892.36   3034.07   40547.37   4307.61   33293.75   4274.25   64.709  3.4596 58.596  3.7976 6.112087       5.137146  
1 1 1 15  -10 16 o 56.547  2.2251 30923.95   2425.19   28160.03   3103.65   35257.69   3886.34   53.920  2.9923 60.334  3.3486 -6.413712      4.490718  
1 1 1 15  -10 17 o 34.676  3.2388 11711.75   2143.82   11711.75   2143.82   0.0000     0.0000    34.676  3.2388 ?       ?      0.000000       3.238816  
1 1 1 15  -10 18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -10 19 o 47.188  1.6988 21529.36   1545.57   22722.12   2195.11   20356.71   2176.53   48.452  2.3530 45.849  2.4672 2.603561       3.409353  
1 1 1 15  -10 20 o 10.689  2.3929 1147.25    481.652   1526.81    773.545   906.915    615.532   12.348  3.2134 9.7068  2.9898 2.640759       4.389187  
1 1 1 15  -10 21 o 42.088  1.8725 17138.74   1518.17   17806.81   2693.56   16827.69   1837.92   42.817  3.2825 41.683  2.2920 1.134651       4.003480  
1 1 1 15  -9  0  o 128.797 3.8204 160322.20  9492.22   161674.80  13418.84  158967.50  13429.21  129.284 5.3863 128.193 5.4368 1.091064       7.653198  
1 1 1 15  -9  1  o 56.120  2.1399 30455.17   2314.97   30922.20   2911.86   29652.95   3816.34   56.526  2.6750 55.299  3.5930 1.226913       4.479426  
1 1 1 15  -9  2  o 113.323 3.4910 124120.90  7630.84   132562.91  10802.32  115712.30  10780.98  117.071 4.7880 109.349 5.1194 7.721794       7.009546  
1 1 1 15  -9  3  o 117.694 3.5786 133877.30  8124.33   129210.10  11501.53  138525.09  11477.58  115.562 5.1667 119.671 4.9771 -4.109161      7.174015  
1 1 1 15  -9  4  o 52.890  2.5961 27076.66   2643.65   27076.66   2643.65   0.0000     0.0000    52.890  2.5961 ?       ?      0.000000       2.596144  
1 1 1 15  -9  5  o 122.476 3.6765 144973.80  8686.10   140285.91  12305.25  149629.41  12262.86  120.417 5.3045 124.377 5.1162 -3.960854      7.369734  
1 1 1 15  -9  6  o 92.555  3.0864 82809.68   5508.94   80641.70   7814.03   84952.09   7767.80   91.278  4.4462 93.698  4.3043 -2.419960      6.188334  
1 1 1 15  -9  7  o 69.289  2.6843 46428.40   3585.18   45173.93   5089.54   47663.98   5051.09   68.288  3.8752 70.158  3.7415 -1.869980      5.386648  
1 1 1 15  -9  8  o 40.734  1.8121 16053.91   1421.94   15834.79   1707.85   16548.99   2567.16   40.436  2.1953 41.271  3.2470 -0.8351746     3.919490  
1 1 1 15  -9  9  o 20.945  1.6433 4262.28    659.399   4874.74    1301.97   4050.98    764.733   22.253  3.1148 20.388  1.9667 1.865000       3.683715  
1 1 1 15  -9  10 o 120.243 3.6217 139738.80  8400.65   140673.09  11885.67  138806.09  11874.97  120.591 5.1152 119.785 5.1453 0.8056335      7.255345  
1 1 1 15  -9  11 f 86.993  2.9730 73160.86   4987.35   74826.31   7059.57   71501.41   7046.81   87.931  4.1691 85.946  4.2589 1.984680       5.959836  
1 1 1 15  -9  12 f 100.760 3.2257 98135.30   6268.89   101626.00  8877.83   94663.88   8853.32   102.491 4.4962 98.904  4.6481 3.586990       6.466958  
1 1 1 15  -9  13 o 112.289 5.0857 122001.40  10999.94  122001.40  10999.94  0.0000     0.0000    112.289 5.0857 ?       ?      0.000000       5.085712  
1 1 1 15  -9  14 o 71.366  2.6970 49249.80   3710.38   51527.37   5262.14   46997.80   5232.52   72.954  3.7475 69.656  3.9054 3.297813       5.412591  
1 1 1 15  -9  15 o 103.200 3.2695 102943.20  6507.92   108387.40  9223.59   97545.91   9183.73   105.851 4.5225 100.397 4.7501 5.454018       6.558702  
1 1 1 15  -9  16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -9  17 o 53.422  2.4387 27614.79   2509.36   27830.30   3569.40   27404.19   3528.51   53.574  3.4686 53.161  3.4556 0.4126091      4.896192  
1 1 1 15  -9  18 o 35.404  1.7629 12133.44   1201.53   14153.33   2247.81   11325.44   1421.69   38.161  3.0761 34.179  2.1650 3.982388       3.761581  
1 1 1 15  -9  19 o 68.733  2.4499 45675.83   3246.71   44347.19   4997.94   46645.85   4270.48   67.660  3.8407 69.430  3.1935 -1.769684      4.994951  
1 1 1 15  -9  20 o 36.850  1.7767 13142.80   1260.64   12713.17   1502.95   14162.39   2315.31   36.221  2.1584 38.166  3.1699 -1.945175      3.834924  
1 1 1 15  -9  21 o 27.008  2.2558 7092.72    1165.87   7343.46    1649.61   6842.48    1647.97   27.394  3.1770 26.415  3.3025 0.9791489      4.582596  
1 1 1 15  -8  0  o 212.127 8.0376 435124.09  32867.42  435124.09  32867.42  0.0000     0.0000    212.127 8.0376 ?       ?      0.000000       8.037612  
1 1 1 15  -8  1  o 83.630  2.8140 67610.16   4538.37   70132.54   6177.40   64652.13   6689.62   85.140  3.7663 81.715  4.2537 3.424934       5.681457  
1 1 1 15  -8  2  o 312.800 13.905 946655.12  83787.48  946655.12  83787.48  0.0000     0.0000    312.800 13.905 ?       ?      0.000000       13.90493  
1 1 1 15  -8  3  o 63.585  2.3382 39092.19   2866.25   38182.64   3709.59   40439.60   4515.06   62.808  3.0676 64.613  3.6330 -1.804619      4.754886  
1 1 1 15  -8  4  o 208.324 7.9050 419666.41  31745.66  419666.41  31745.66  0.0000     0.0000    208.324 7.9050 ?       ?      0.000000       7.905030  
1 1 1 15  -8  5  o 76.355  2.8025 56371.24   4125.52   53421.26   5850.52   59288.88   5818.35   74.267  4.0950 78.263  3.8615 -3.996048      5.628487  
1 1 1 15  -8  6  o 128.399 5.7850 159516.41  14307.99  159516.41  14307.99  0.0000     0.0000    128.399 5.7850 ?       ?      0.000000       5.785001  
1 1 1 15  -8  7  o 52.555  2.4463 26728.07   2476.08   27980.97   3522.22   25503.93   3481.56   53.723  3.4126 51.271  3.5379 2.451561       4.915501  
1 1 1 15  -8  8  o 92.859  3.0909 83354.49   5535.16   83488.96   7851.88   83221.65   7804.13   92.882  4.3898 92.733  4.3700 0.1482162      6.194129  
1 1 1 15  -8  9  o 100.431 3.2260 97494.65   6248.90   99893.07   8837.92   95096.93   8836.63   101.611 4.5151 99.131  4.6286 2.479485       6.466047  
1 1 1 15  -8  10 o 153.497 4.3353 227692.59  12838.65  219003.80  18171.57  236352.70  18141.66  150.470 6.2671 156.336 6.0201 -5.865997      8.690074  
1 1 1 15  -8  11 o 21.673  1.6668 4562.45    692.293   5603.77    1354.61   4194.32    805.421   23.903  3.0004 20.742  2.0369 3.161018       3.626541  
1 1 1 15  -8  12 o 97.083  3.1438 91105.02   5886.52   83321.73   8287.85   99028.72   8362.26   92.776  4.6404 101.179 4.2893 -8.402870      6.319157  
1 1 1 15  -8  13 o 41.898  2.3114 17002.58   1863.05   14539.34   2645.00   19428.05   2624.63   38.638  3.5857 44.751  3.0552 -6.113605      4.710783  
1 1 1 15  -8  14 o 118.812 3.5853 136432.20  8217.04   135136.80  11644.92  137716.91  11596.52  118.190 5.1139 119.318 5.0440 -1.128006      7.182895  
1 1 1 15  -8  15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -8  16 f 25.495  2.2256 6324.25    1084.82   7388.80    1548.43   5298.04    1520.29   27.503  2.9619 23.163  3.5084 4.340483       4.591463  
1 1 1 15  -8  17 o 48.041  2.3743 22340.02   2196.01   20979.88   3123.87   23668.84   3087.70   46.480  3.5060 49.402  3.2545 -2.922043      4.783663  
1 1 1 15  -8  18 o 72.287  2.5627 50519.98   3571.83   56172.63   5422.07   46186.30   4747.53   76.182  3.6964 69.068  3.5714 7.113907       5.139886  
1 1 1 15  -8  19 o 36.505  2.2757 12918.04   1596.38   16203.52   2270.03   9703.44    2245.41   40.862  2.8954 31.476  3.7688 9.386200       4.752587  
1 1 1 15  -8  20 o 60.686  2.5540 35624.24   2986.49   38157.66   4230.76   33108.04   4216.35   62.765  3.5043 58.435  3.7561 4.329857       5.136996  
1 1 1 15  -8  21 o 14.432  2.4622 2067.77    661.658   2091.24    936.117   2044.35    935.334   14.427  3.4134 14.266  3.4361 0.1618729      4.843408  
1 1 1 15  -7  0  o 272.515 7.0938 717585.88  37301.97  757382.00  52759.73  677810.38  52746.19  279.894 9.7757 264.742 10.336 15.15115       14.22699  
1 1 1 15  -7  1  o 93.879  3.1274 85195.55   5662.00   82126.85   8007.35   88264.14   8007.19   92.113  4.5151 95.508  4.3526 -3.395294      6.271451  
1 1 1 15  -7  2  o 169.612 4.7007 278001.19  15382.48  293360.31  21762.31  262665.31  21745.92  174.181 6.4809 164.788 6.8481 9.392365       9.428560  
1 1 1 15  -7  3  o 135.056 3.9430 176277.91  10273.07  171047.09  14546.20  181483.00  14510.49  132.973 5.6775 136.984 5.4962 -4.010956      7.902079  
1 1 1 15  -7  4  o 213.869 8.0886 442297.91  33347.89  442297.91  33347.89  0.0000     0.0000    213.869 8.0886 ?       ?      0.000000       8.088627  
1 1 1 15  -7  5  o 13.364  2.4658 1779.75    612.969   1930.04    873.841   1634.17    860.060   13.861  3.3102 12.790  3.4171 1.070753       4.757518  
1 1 1 15  -7  6  o 136.205 3.9629 179290.00  10412.94  180107.59  14754.67  178478.70  14697.74  136.458 5.6108 135.838 5.6148 0.6196747      7.937737  
1 1 1 15  -7  7  o 40.650  2.3171 16007.42   1811.43   17963.16   2581.31   14109.83   2542.63   43.018  3.1285 38.066  3.4978 4.951756       4.692819  
1 1 1 15  -7  8  o 111.870 3.4573 120959.80  7460.29   125626.50  10583.53  116351.00  10517.67  113.960 4.8198 109.657 4.9795 4.302673       6.930086  
1 1 1 15  -7  9  o 110.562 3.4352 118148.30  7325.96   115436.20  10387.52  120832.50  10333.64  109.227 4.9372 111.761 4.7989 -2.534958      6.885161  
1 1 1 15  -7  10 o 76.500  2.8019 56586.07   4132.54   59608.98   5865.67   53606.84   5823.14   78.474  3.8825 74.398  4.0684 4.075775       5.623672  
1 1 1 15  -7  11 o 181.212 4.9507 317320.81  17309.13  328778.50  24507.72  305917.00  24450.00  184.395 6.8943 177.850 7.1331 6.545135       9.920304  
1 1 1 15  -7  12 o 166.095 4.6127 266591.81  14781.46  259862.50  20936.65  273279.41  20871.77  163.914 6.6276 168.107 6.4409 -4.192276      9.241796  
1 1 1 15  -7  13 o 93.247  4.3939 84145.30   7890.33   84145.30   7890.33   0.0000     0.0000    93.247  4.3939 ?       ?      0.000000       4.393950  
1 1 1 15  -7  14 o 176.835 7.9067 302554.50  26933.45  0.0000     0.0000    302554.50  26933.45  ?       ?      176.835 7.9067 0.000000       7.906673  
1 1 1 15  -7  15 o 84.853  2.9363 69607.33   4804.39   65417.46   6822.78   73728.27   6766.43   82.196  4.3132 87.288  4.0248 -5.092453      5.899416  
1 1 1 15  -7  16 o 74.404  2.7517 53529.06   3947.18   55065.62   5613.49   52026.32   5551.35   75.417  3.8671 73.297  3.9362 2.120140       5.517992  
1 1 1 15  -7  17 o 30.584  1.5581 9055.75    917.246   6670.11    1789.74   9905.57    1068.20   26.028  3.6617 31.982  1.7360 -5.954124      4.052417  
1 1 1 15  -7  18 o 36.824  2.2757 13143.39   1610.43   12357.40   2294.82   13906.08   2260.54   35.614  3.3769 37.820  3.1228 -2.206539      4.599476  
1 1 1 15  -7  19 o 43.912  2.2989 18670.37   1942.71   18670.37   1942.71   0.0000     0.0000    43.912  2.2989 ?       ?      0.000000       2.298857  
1 1 1 15  -7  20 o 79.085  2.8441 60472.03   4336.69   67816.84   6145.85   53188.32   6120.23   83.718  3.8113 74.093  4.2956 9.624672       5.742673  
1 1 1 15  -6  0  o 189.063 5.1417 345407.91  18755.91  343608.50  26541.62  347202.81  26508.14  188.498 7.3049 189.484 7.2574 -0.9866333     10.29714  
1 1 1 15  -6  1  o 214.147 8.1060 443452.31  33462.90  443452.31  33462.90  0.0000     0.0000    214.147 8.1060 ?       ?      0.000000       8.105987  
1 1 1 15  -6  2  f 140.638 4.0704 191147.70  11043.57  176362.70  15624.66  205907.41  15611.29  135.012 6.0075 145.923 5.5498 -10.91000      8.178687  
1 1 1 15  -6  3  o 195.590 5.2862 369666.50  19949.03  382536.81  28235.31  356838.31  28189.12  198.902 7.3633 192.086 7.6141 6.816422       10.59212  
1 1 1 15  -6  4  o 71.044  3.3283 48844.04   4553.83   48844.04   4553.83   0.0000     0.0000    71.044  3.3283 ?       ?      0.000000       3.328326  
1 1 1 15  -6  5  o 134.620 3.9301 175142.41  10206.58  177514.70  14460.62  172787.20  14408.10  135.474 5.5388 133.652 5.5945 1.821487       7.872576  
1 1 1 15  -6  6  o 117.561 3.5733 133574.80  8103.12   139601.09  11488.54  127608.90  11430.76  120.136 4.9625 114.842 5.1672 5.294128       7.164232  
1 1 1 15  -6  7  o 155.914 6.2328 235107.09  18729.25  235107.09  18729.25  0.0000     0.0000    155.914 6.2328 ?       ?      0.000000       6.232760  
1 1 1 15  -6  8  o 39.666  1.8414 15225.65   1406.73   14084.80   1688.07   17818.60   2544.91   38.123  2.3036 42.846  3.0965 -4.722801      3.859423  
1 1 1 15  -6  9  o 153.304 4.3338 227119.91  12817.78  230735.00  18165.42  223535.20  18088.97  154.461 6.1017 152.025 6.1741 2.435715       8.680468  
1 1 1 15  -6  10 o 155.655 4.3863 234137.00  13172.25  236831.09  18664.55  231463.59  18592.41  156.488 6.1882 154.699 6.2360 1.788193       8.785322  
1 1 1 15  -6  11 o 123.915 3.7066 148400.50  8860.06   147312.50  12568.12  149475.41  12492.26  123.402 5.2860 124.309 5.2152 -0.9072723     7.425655  
1 1 1 15  -6  12 f 65.161  3.0956 41091.35   3884.40   41091.35   3884.40   0.0000     0.0000    65.161  3.0956 ?       ?      0.000000       3.095648  
1 1 1 15  -6  13 o 57.243  3.5278 31761.13   3881.00   0.0000     0.0000    31761.13   3881.00   ?       ?      57.243  3.5278 0.000000       3.527804  
1 1 1 15  -6  14 o 54.331  2.1372 28547.51   2238.04   30484.61   3712.09   27441.28   2805.21   56.082  3.4440 53.239  2.7376 2.843063       4.399505  
1 1 1 15  -6  15 o 88.809  2.9306 76240.44   5019.43   77661.55   6965.49   74705.31   7239.53   89.591  4.0362 87.854  4.2799 1.736763       5.882878  
1 1 1 15  -6  16 o 57.874  2.5026 32402.02   2790.48   36998.73   3985.91   27983.47   3907.90   61.810  3.3517 53.700  3.7927 8.110085       5.061479  
1 1 1 15  -6  17 o 101.481 3.2434 99543.93   6348.31   103837.90  9026.87   95341.98   8929.65   103.601 4.5226 99.257  4.6716 4.344017       6.502135  
1 1 1 15  -6  18 o 78.629  2.8318 59776.20   4293.02   61069.13   6109.96   58515.54   6033.27   79.426  3.9962 77.741  4.0323 1.684471       5.677077  
1 1 1 15  -6  19 o 107.427 3.3683 111546.60  6979.34   115396.00  9903.85   107748.90  9837.04   109.218 4.7065 105.524 4.8400 3.693848       6.751065  
1 1 1 15  -6  20 o 21.675  1.6559 4563.08    687.909   4310.42    1325.86   4656.14    804.693   20.858  3.4092 21.875  1.9245 -1.016657      3.914855  
1 1 1 15  -5  0  o 23.953  2.2454 5588.83    1026.56   4070.69    1457.54   7083.19    1446.09   20.193  3.8786 26.937  2.8217 -6.743977      4.796356  
1 1 1 15  -5  1  o 218.804 8.2602 462942.81  34841.43  462942.81  34841.43  0.0000     0.0000    218.804 8.2602 ?       ?      0.000000       8.260233  
1 1 1 15  -5  2  o 90.704  3.0726 79532.80   5374.38   66718.73   7607.88   92297.46   7593.19   82.987  4.7671 97.684  4.0337 -14.69765      6.244704  
1 1 1 15  -5  3  o 93.288  3.1119 84126.35   5598.56   84968.86   7938.02   83292.48   7897.26   93.703  4.3989 92.771  4.4207 0.9320526      6.236397  
1 1 1 15  -5  4  o 56.927  2.5172 31353.79   2760.51   26250.06   3924.52   36351.93   3883.71   51.990  3.9380 61.268  3.2944 -9.278080      5.134302  
1 1 1 15  -5  5  o 24.165  1.2867 5654.72    598.301   4289.80    848.490   7004.54    843.782   20.970  2.1244 26.884  1.6329 -5.913637      2.679478  
1 1 1 15  -5  6  o 95.463  3.1417 88091.82   5784.09   93961.00   8210.92   82310.40   8149.31   98.550  4.3248 92.213  4.5906 6.337357       6.306928  
1 1 1 15  -5  7  o 93.996  3.0634 85403.78   5553.40   87116.27   7764.19   83609.98   7946.36   94.889  4.2477 92.947  4.4398 1.942062       6.144482  
1 1 1 15  -5  8  o 50.957  2.4323 25130.27   2386.64   25194.16   3403.18   25068.43   3347.94   50.961  3.4788 50.837  3.4302 0.1246185      4.885514  
1 1 1 15  -5  9  o 164.000 6.4925 260114.91  20522.25  260114.91  20522.25  0.0000     0.0000    164.000 6.4925 ?       ?      0.000000       6.492496  
1 1 1 15  -5  10 o 38.354  2.3121 14255.95   1704.61   15845.71   2422.90   12697.85   2398.66   40.388  3.1308 36.095  3.4843 4.292912       4.684229  
1 1 1 15  -5  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -5  12 o 28.064  2.2643 7654.29    1216.78   9668.99    1745.76   5750.85    1696.87   31.511  2.9013 24.117  3.7664 7.394108       4.754342  
1 1 1 15  -5  13 o 45.080  2.3646 19677.38   2051.42   21218.36   2939.96   18215.17   2863.82   46.762  3.2762 43.295  3.4537 3.466808       4.760466  
1 1 1 15  -5  14 o 55.854  2.1285 30167.92   2291.71   27377.89   3796.07   31767.91   2874.67   53.117  3.7242 57.299  2.6047 -4.181671      4.544632  
1 1 1 15  -5  15 o 11.211  2.5690 1262.38    544.237   1000.91    788.818   1499.92    751.847   10.406  3.4064 12.235  3.1600 -1.829121      4.646365  
1 1 1 15  -5  16 o 95.289  3.1032 87769.22   5703.02   100183.90  8192.86   76098.80   7943.50   101.773 4.1773 88.652  4.6560 13.12073       6.255282  
1 1 1 15  -5  17 f 62.386  2.5732 37645.74   3093.61   42800.27   4429.81   32738.51   4322.24   66.487  3.4619 58.099  3.8744 8.388153       5.195743  
1 1 1 15  -5  18 o 108.273 3.3844 113308.70  7068.08   118169.60  10057.56  108565.50  9935.11   110.524 4.7229 105.922 4.8699 4.601738       6.783923  
1 1 1 15  -5  19 o 118.736 3.5967 136257.41  8237.86   146215.59  11703.17  126477.70  11597.74  122.955 4.9387 114.326 5.2670 8.628799       7.220262  
1 1 1 15  -5  20 o 107.008 3.3698 110678.00  6955.08   115365.20  9879.64   106072.90  9792.86   109.203 4.6956 104.697 4.8566 4.506149       6.755359  
1 1 1 15  -4  0  o 112.795 5.1046 123101.80  11090.63  123101.80  11090.63  0.0000     0.0000    112.795 5.1046 ?       ?      0.000000       5.104641  
1 1 1 15  -4  1  o 239.155 8.9351 553049.38  41195.14  553049.38  41195.14  0.0000     0.0000    239.155 8.9351 ?       ?      0.000000       8.935142  
1 1 1 15  -4  2  o 185.986 7.1865 334510.19  25763.92  0.0000     0.0000    334510.19  25763.92  ?       ?      185.986 7.1865 0.000000       7.186532  
1 1 1 15  -4  3  o 130.464 3.8531 164497.00  9697.43   170065.59  13740.24  158970.30  13688.38  132.602 5.3767 128.190 5.5424 4.412918       7.721841  
1 1 1 15  -4  4  o 68.702  2.6924 45646.41   3565.36   40768.29   5071.42   50413.63   5013.45   64.850  4.0699 72.166  3.6087 -7.316193      5.439425  
1 1 1 15  -4  5  o 43.768  2.3592 18551.25   1986.79   16780.60   2834.18   20262.10   2785.92   41.534  3.5679 45.698  3.1765 -4.163506      4.777081  
1 1 1 15  -4  6  o 111.507 3.4562 120177.50  7433.79   124870.80  10553.88  115556.30  10472.52  113.616 4.8209 109.282 4.9753 4.334450       6.927804  
1 1 1 15  -4  7  o 97.157  4.5268 91346.83   8470.39   91346.83   8470.39   0.0000     0.0000    97.157  4.5268 ?       ?      0.000000       4.526821  
1 1 1 15  -4  8  o 86.135  2.9746 71725.63   4940.69   72327.29   7029.38   71138.18   6945.75   86.444  4.2235 85.729  4.2081 0.7145004      5.962058  
1 1 1 15  -4  9  o 236.750 8.8570 541983.81  40424.02  541983.81  40424.02  0.0000     0.0000    236.750 8.8570 ?       ?      0.000000       8.856999  
1 1 1 15  -4  10 o 120.368 5.1381 140157.41  11916.35  0.0000     0.0000    140157.41  11916.35  ?       ?      120.368 5.1381 0.000000       5.138082  
1 1 1 15  -4  11 o 62.655  2.5986 37971.80   3137.45   40362.81   4481.32   35673.04   4394.01   64.553  3.6091 60.664  3.7692 3.888157       5.218449  
1 1 1 15  -4  12 o 156.591 4.4046 236961.59  13306.85  244563.91  18890.58  229474.00  18747.70  159.027 6.1627 154.029 6.3159 4.998001       8.824371  
1 1 1 15  -4  13 o 123.079 3.6918 146405.09  8765.24   146757.41  12473.60  146061.50  12319.66  123.170 5.2560 122.879 5.2032 0.2906876      7.395908  
1 1 1 15  -4  14 o 80.660  2.8849 62902.69   4486.55   59177.09   6416.17   66467.32   6276.03   78.168  4.2664 82.874  3.9326 -4.705162      5.802398  
1 1 1 15  -4  15 o 78.876  2.8385 60151.76   4316.66   67412.19   6179.79   53233.87   6032.25   83.466  3.8442 74.129  4.2313 9.336983       5.716746  
1 1 1 15  -4  16 o 89.484  3.0246 77408.63   5219.36   84410.16   7465.31   70713.68   7300.03   93.405  4.1489 85.461  4.4383 7.944061       6.075536  
1 1 1 15  -4  17 o 103.636 3.2993 103814.80  6594.87   105551.40  9413.09   102140.60  9242.37   104.447 4.6785 102.743 4.6702 1.704521       6.610585  
1 1 1 15  -4  18 o 44.977  2.3690 19587.51   2050.46   22329.46   2952.59   17033.32   2849.72   47.981  3.2048 41.849  3.5598 6.132462       4.789866  
1 1 1 15  -4  19 o 51.722  2.4542 25889.84   2444.46   28554.30   3506.40   23370.44   3409.61   54.276  3.3617 49.063  3.6241 5.212811       4.943219  
1 1 1 15  -3  0  o 246.143 6.4675 585428.88  30716.73  581186.62  43486.89  589653.00  43393.29  245.161 9.2013 246.946 9.1146 -1.784943      12.95139  
1 1 1 15  -3  1  o 208.110 7.9117 418807.59  31739.47  418807.59  31739.47  0.0000     0.0000    208.110 7.9117 ?       ?      0.000000       7.911664  
1 1 1 15  -3  2  o 162.389 6.4466 255034.80  20176.79  255034.80  20176.79  0.0000     0.0000    162.389 6.4466 ?       ?      0.000000       6.446563  
1 1 1 15  -3  3  o 90.421  4.1434 79113.33   7216.00   79113.33   7216.00   0.0000     0.0000    90.421  4.1434 ?       ?      0.000000       4.143362  
1 1 1 15  -3  4  o 164.798 4.5988 262445.81  14621.81  258071.59  20727.01  266779.09  20630.06  163.350 6.5838 166.092 6.4439 -2.742752      9.212513  
1 1 1 15  -3  5  o 105.025 3.3403 106617.00  6766.44   100446.80  9616.68   112666.90  9522.41   101.875 4.9024 107.921 4.5793 -6.046814      6.708433  
1 1 1 15  -3  6  o 47.855  2.4078 22169.36   2218.14   19952.43   3166.36   24305.71   3108.28   45.310  3.6494 50.067  3.2320 -4.756996      4.874817  
1 1 1 15  -3  7  o 86.059  2.9796 71599.20   4944.57   70898.98   7041.18   72280.43   6945.17   85.581  4.2738 86.418  4.1738 -0.8366852     5.973784  
1 1 1 15  -3  8  o 58.675  3.6441 33371.50   4108.90   33371.50   4108.90   0.0000     0.0000    58.675  3.6441 ?       ?      0.000000       3.644124  
1 1 1 15  -3  9  o 142.735 5.8032 197049.70  15963.19  0.0000     0.0000    197049.70  15963.19  ?       ?      142.735 5.8032 0.000000       5.803194  
1 1 1 15  -3  10 o 75.594  2.8057 55254.42   4088.79   52358.65   5824.28   58068.42   5741.46   73.521  4.1185 77.452  3.8505 -3.930817      5.638144  
1 1 1 15  -3  11 o 110.361 3.4376 117719.60  7317.67   120460.70  10409.46  115041.40  10289.07  111.587 4.8419 109.041 4.8985 2.546280       6.887677  
1 1 1 15  -3  12 o 124.850 3.8200 150655.09  9199.68   164483.09  12673.88  135254.80  13375.03  130.418 5.0415 118.206 5.8774 12.21150       7.743475  
1 1 1 15  -3  13 o 60.417  2.5663 35310.07   2987.45   35430.47   4290.60   35196.77   4162.10   60.462  3.6922 60.267  3.5923 0.1944542      5.151419  
1 1 1 15  -3  14 o 67.785  2.6764 44436.66   3496.65   43219.48   5021.56   45582.36   4871.85   66.788  3.9104 68.607  3.6906 -1.819672      5.376916  
1 1 1 15  -3  15 o 125.675 3.7257 152644.70  9032.59   170828.30  12877.42  135033.59  12673.06  132.914 5.0259 118.124 5.5711 14.78960       7.503087  
1 1 1 15  -3  16 o 110.210 3.4247 117398.50  7280.26   123847.40  10401.59  111205.40  10193.25  113.151 4.7708 107.202 4.9368 5.948807       6.865300  
1 1 1 15  -3  17 o 35.639  2.3023 12315.74   1576.09   12552.28   2285.51   12101.25   2176.36   35.900  3.3347 35.253  3.2327 0.6470451      4.644358  
1 1 1 15  -3  18 o 30.529  1.6499 9026.02    969.141   8264.68    1903.32   9292.51    1126.05   29.051  3.4605 30.964  1.8921 -1.913403      3.944000  
1 1 1 15  -3  19 o 69.916  2.7137 47272.75   3657.12   52375.38   5244.86   42444.30   5102.00   73.555  3.7042 66.178  4.0109 7.377258       5.459679  
1 1 1 15  -2  0  o 236.039 6.2210 538354.12  28332.91  557907.62  40122.37  518904.69  40015.42  240.214 8.6630 231.643 8.9619 8.571426       12.46447  
1 1 1 15  -2  1  o 104.633 3.3312 105823.10  6722.84   100307.90  9540.64   111262.40  9474.76   101.806 4.8667 107.245 4.5853 -5.439499      6.686515  
1 1 1 15  -2  2  o 156.042 4.4044 235304.50  13259.41  249553.20  18774.20  221124.09  18729.17  160.647 6.0623 151.191 6.4292 9.456085       8.836632  
1 1 1 15  -2  3  o 74.748  2.7955 54026.43   4028.35   55150.59   5714.65   52916.07   5679.42   75.472  3.9344 73.920  3.9933 1.552147       5.605849  
1 1 1 15  -2  4  f 129.923 3.8478 163137.70  9643.74   156764.70  13685.47  169423.59  13591.63  127.294 5.5806 132.354 5.3284 -5.059692      7.715860  
1 1 1 15  -2  5  o 250.025 6.5698 604040.31  31694.94  586546.12  44890.87  621429.81  44756.27  246.281 9.4559 253.520 9.1564 -7.239273      13.16262  
1 1 1 15  -2  6  o 110.017 3.4480 116989.60  7316.77   106400.20  10403.25  127354.90  10292.61  104.845 5.1538 114.749 4.6542 -9.904633      6.944283  
1 1 1 15  -2  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  -2  8  o 22.469  2.2912 4925.53    980.286   4878.46    1408.11   4969.79    1365.53   22.224  3.3879 22.455  3.2427 -0.2316971     4.689637  
1 1 1 15  -2  9  o 135.519 3.9695 177489.91  10377.71  165952.00  14744.81  188815.80  14608.73  130.966 5.8445 139.731 5.4240 -8.764618      7.973528  
1 1 1 15  -2  10 o 111.260 3.4600 119645.00  7425.40   121572.00  10563.62  117762.90  10439.69  112.100 4.8913 110.325 4.9122 1.774483       6.932133  
1 1 1 15  -2  11 o 104.049 3.3173 104645.00  6657.33   106074.50  9483.04   103256.00  9348.17   104.705 4.7017 103.302 4.6981 1.403107       6.646727  
1 1 1 15  -2  12 o 35.110  2.2864 11953.48   1541.82   13737.88   2218.96   10287.74   2143.91   37.593  3.0835 32.455  3.4745 5.137424       4.645467  
1 1 1 15  -2  13 o 42.604  2.3539 17579.89   1929.21   16886.16   2784.40   18220.39   2675.47   41.672  3.4919 43.319  3.2211 -1.647144      4.750707  
1 1 1 15  -2  14 o 55.903  2.4904 30236.84   2681.90   37286.79   3868.03   23710.05   3721.75   62.056  3.2388 49.396  3.9339 12.66026       5.095605  
1 1 1 15  -2  15 o 129.734 3.8073 162658.91  9528.57   183271.20  13591.77  142737.50  13362.03  137.673 5.1210 121.448 5.7131 16.22479       7.672321  
1 1 1 15  -2  16 o 132.982 3.8882 170904.91  9974.87   181803.80  14229.99  160376.09  13986.35  137.109 5.3846 128.752 5.6387 8.357315       7.796685  
1 1 1 15  -2  17 o 37.854  2.3334 13888.61   1697.50   14072.33   2477.76   13726.12   2330.27   38.023  3.4105 37.563  3.2441 0.4597054      4.706971  
1 1 1 15  -2  18 o 27.951  2.2894 7594.65    1225.01   7659.64    1781.09   7536.32    1687.55   27.963  3.3658 27.752  3.2076 0.2106285      4.649451  
1 1 1 15  -1  0  o 125.264 3.7391 151647.91  9035.25   151680.30  12825.96  151616.09  12730.14  125.220 5.3159 125.195 5.2770 0.2490234E-01  7.490386  
1 1 1 15  -1  1  o 286.383 7.4171 792473.31  40986.69  822810.12  58013.47  762240.00  57914.52  291.728 10.313 280.757 10.701 10.97125       14.86196  
1 1 1 15  -1  2  o 22.200  2.2615 4808.29    956.030   3333.16    1359.86   6249.92    1344.33   18.226  3.9756 25.287  2.7997 -7.060638      4.862474  
1 1 1 15  -1  3  o 208.267 5.5878 419132.91  22454.36  426465.59  31784.88  411827.50  31725.74  210.010 7.8509 206.364 7.9757 3.645584       11.19139  
1 1 1 15  -1  4  o 64.013  2.4012 39623.25   2963.19   47212.73   4705.07   34634.19   3814.77   69.837  3.4998 59.798  3.3163 10.03903       4.821442  
1 1 1 15  -1  5  o 200.667 7.6829 389390.69  29718.61  389390.69  29718.61  0.0000     0.0000    200.667 7.6829 ?       ?      0.000000       7.682930  
1 1 1 15  -1  6  o 204.881 7.7837 405908.69  30741.77  0.0000     0.0000    405908.69  30741.77  ?       ?      204.881 7.7837 0.000000       7.783744  
1 1 1 15  -1  7  o 112.702 3.4991 122766.50  7606.54   118460.40  10830.91  126957.50  10685.11  110.644 5.0824 114.562 4.8405 -3.918106      7.018599  
1 1 1 15  -1  8  o 19.573  2.3291 3751.62    863.143   4038.94    1247.39   3487.66    1195.59   20.188  3.3143 18.711  3.4353 1.477636       4.773488  
1 1 1 15  -1  9  o 107.445 3.3877 111584.20  7020.60   113829.50  10008.07  109408.90  9851.06   108.469 4.7895 106.337 4.8095 2.132149       6.787488  
1 1 1 15  -1  10 o 67.864  2.6941 44541.19   3523.81   41928.32   5044.05   47032.09   4924.92   65.774  3.9897 69.694  3.6721 -3.919662      5.422331  
1 1 1 15  -1  11 o 60.823  2.5816 35786.52   3025.50   36648.89   4341.21   34972.07   4218.83   61.498  3.6720 60.070  3.6539 1.427376       5.180260  
1 1 1 15  -1  12 o 33.423  2.2888 10837.24   1468.45   13214.72   2130.31   8684.88    2026.95   36.870  3.0182 29.774  3.5980 7.096571       4.696316  
1 1 1 15  -1  13 o 34.057  2.2914 11250.30   1498.32   9531.85    2168.35   12820.57   2072.76   31.204  3.6682 36.316  2.9817 -5.111782      4.727198  
1 1 1 15  -1  14 o 84.386  2.9471 68844.62   4795.42   72118.68   6882.75   65755.91   6685.08   86.323  4.1407 82.414  4.2143 3.908783       5.908082  
1 1 1 15  -1  15 o 61.326  2.5887 36379.84   3059.03   33479.90   4415.37   39056.63   4242.08   58.753  3.9137 63.504  3.4722 -4.750637      5.231962  
1 1 1 15  -1  16 o 79.268  2.8579 60751.42   4367.76   64039.40   6286.02   57682.17   6073.35   81.338  4.0142 77.181  4.0892 4.157059       5.730188  
1 1 1 15  -1  17 o 29.590  2.2677 8504.36    1285.99   9808.83    1866.67   7325.94    1774.19   31.722  3.0860 27.329  3.4374 4.392969       4.619439  
1 1 1 15  -1  18 o 29.020  2.3375 8184.60    1298.92   9036.53    1875.19   7398.80    1800.95   30.419  3.2419 27.462  3.4733 2.956800       4.751186  
1 1 1 15  0   0  o 116.347 3.5879 130834.20  8052.09   157741.80  11194.95  101993.60  11590.08  127.732 4.5456 102.607 5.8735 25.12487       7.426999  
1 1 1 15  0   1  o 28.512  2.2505 7898.57    1229.14   9380.31    1756.21   6475.87    1720.87   31.026  2.9671 25.651  3.5705 5.375614       4.642468  
1 1 1 15  0   2  o 39.974  2.3344 15482.43   1794.31   16087.75   2554.90   14893.28   2520.54   40.686  3.2794 39.128  3.3683 1.557281       4.701080  
1 1 1 15  0   3  o 65.225  2.6670 41148.25   3352.34   37178.58   4743.53   45109.23   4738.33   61.922  3.9879 68.254  3.6076 -6.331432      5.377497  
1 1 1 15  0   4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  0   5  o 187.011 7.2043 338203.09  25970.31  0.0000     0.0000    338203.09  25970.31  ?       ?      187.011 7.2043 0.000000       7.204329  
1 1 1 15  0   6  o 85.651  2.9827 70924.23   4926.12   73088.37   7027.12   68833.09   6907.60   86.900  4.1997 84.323  4.2556 2.576523       5.978899  
1 1 1 15  0   7  f 85.524  2.9871 70714.06   4926.02   67839.58   7035.18   73478.89   6899.69   83.705  4.3672 87.136  4.1118 -3.431168      5.998219  
1 1 1 15  0   8  f 23.976  2.2875 5601.35    1046.33   5970.54    1512.58   5262.58    1448.95   24.652  3.2567 23.106  3.3442 1.546106       4.667943  
1 1 1 15  0   9  o 131.462 3.8754 167024.80  9828.23   172806.20  13996.11  161400.70  13804.30  133.666 5.4333 129.167 5.5468 4.498749       7.764533  
1 1 1 15  0   10 o 78.162  2.8489 59070.37   4293.10   66486.46   6152.60   52033.50   5993.24   82.889  3.8541 73.284  4.2529 9.604767       5.739476  
1 1 1 15  0   11 o 69.591  2.7144 46834.88   3641.02   49256.68   5232.83   44561.98   5069.41   71.320  3.8131 67.822  3.8867 3.498291       5.444807  
1 1 1 15  0   12 o 82.396  2.9122 65638.15   4626.79   72823.89   6647.66   58886.66   6443.65   86.752  3.9785 77.974  4.2957 8.778137       5.855013  
1 1 1 15  0   13 o 45.762  2.3779 20276.06   2094.32   25222.97   3041.17   15813.73   2888.38   51.015  3.1015 40.294  3.7550 10.72098       4.870267  
1 1 1 15  0   14 o 77.846  2.8489 58593.92   4275.78   57229.32   6159.50   59863.07   5940.19   76.873  4.1645 78.639  3.9238 -1.766449      5.721847  
1 1 1 15  0   15 o 49.568  2.4157 23781.15   2305.47   28981.06   3353.22   19119.46   3174.94   54.692  3.1886 44.340  3.7427 10.35152       4.916770  
1 1 1 15  0   16 o 20.563  2.4674 4141.74    960.285   3514.30    1322.61   4841.24    1396.49   18.741  3.7848 22.139  3.3727 -3.397840      5.069482  
1 1 1 15  0   17 o 51.777  2.4984 25946.60   2490.80   24628.01   3614.67   27138.81   3437.09   50.364  3.7431 52.907  3.3817 -2.542820      5.044479  
1 1 1 15  1   0  o 128.888 3.8113 160547.30  9476.34   166709.20  13442.78  154460.41  13360.74  131.288 5.3129 126.357 5.4883 4.930847       7.638626  
1 1 1 15  1   1  o 69.801  2.7022 47115.88   3635.70   53557.88   5177.57   40849.55   5106.49   74.387  3.6149 64.913  4.0943 9.474449       5.461766  
1 1 1 15  1   2  o 127.878 5.4035 158185.30  13314.35  158185.30  13314.35  0.0000     0.0000    127.878 5.4035 ?       ?      0.000000       5.403490  
1 1 1 15  1   3  o 132.032 5.5131 168622.91  14026.51  0.0000     0.0000    168622.91  14026.51  ?       ?      132.032 5.5131 0.000000       5.513109  
1 1 1 15  1   4  o 150.751 4.3048 219621.50  12519.87  201617.50  17754.10  237430.91  17657.85  144.358 6.3842 156.699 5.8453 -12.34152      8.655898  
1 1 1 15  1   5  o 141.204 4.0916 192688.80  11145.74  186153.70  15830.93  199112.00  15694.86  138.720 5.9229 143.486 5.6751 -4.765518      8.202942  
1 1 1 15  1   6  o 147.797 4.2252 211097.80  12047.42  215474.70  17115.25  206799.41  16961.06  149.264 5.9494 146.220 6.0193 3.043350       8.463268  
1 1 1 15  1   7  o 57.595  2.5493 32093.96   2828.53   30280.29   4054.37   33813.76   3948.05   55.871  3.7798 59.074  3.4760 -3.202721      5.135120  
1 1 1 15  1   8  o 89.491  3.0469 77422.09   5258.26   81763.66   7521.45   73271.71   7353.98   91.921  4.2485 86.999  4.3912 4.922157       6.109993  
1 1 1 15  1   9  o 48.314  2.4260 22596.46   2256.37   24905.16   3252.38   20454.19   3132.96   50.676  3.3420 45.887  3.5633 4.789425       4.885269  
1 1 1 15  1   10 o 34.210  2.3165 11352.55   1521.44   9474.13    2198.45   13079.08   2107.70   31.100  3.7350 36.681  3.0016 -5.580748      4.791644  
1 1 1 15  1   11 o 38.621  2.3502 14455.76   1744.60   12970.54   2537.17   15787.79   2402.77   36.468  3.6516 40.316  3.1101 -3.847446      4.796569  
1 1 1 15  1   12 o 125.673 3.7372 152639.70  9060.10   167052.91  12950.57  138823.50  12679.56  131.431 5.1120 119.777 5.4962 11.65392       7.505999  
1 1 1 15  1   13 o 34.879  2.3047 11798.08   1543.70   11400.60   2255.01   12148.63   2117.69   34.186  3.4634 35.331  3.1362 -1.145420      4.672336  
1 1 1 15  1   14 o 72.560  2.7600 50912.69   3860.51   53596.96   5585.23   48457.09   5342.05   74.400  3.9008 70.731  3.9262 3.669052       5.534590  
1 1 1 15  1   15 o 69.951  2.7379 47320.91   3691.46   43868.16   5335.76   50490.70   5112.44   67.276  4.1267 72.218  3.6778 -4.941780      5.527724  
1 1 1 15  1   16 o 45.824  2.4381 20333.75   2149.82   19930.31   3147.79   20686.42   2943.12   45.286  3.6296 46.166  3.3233 -0.8795166     4.921228  
1 1 1 15  2   0  o 94.756  3.1448 86794.56   5746.78   81320.38   8149.65   92208.76   8104.87   91.653  4.6192 97.626  4.3095 -5.972069      6.317293  
1 1 1 15  2   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 15  2   2  o 83.975  4.1864 68261.33   6767.74   0.0000     0.0000    68261.33   6767.74   ?       ?      83.975  4.1864 0.000000       4.186367  
1 1 1 15  2   3  o 193.958 5.2613 363524.59  19689.11  369357.31  27867.19  357710.69  27822.06  195.440 7.3967 192.325 7.5051 3.114685       10.53743  
1 1 1 15  2   4  o 246.312 6.4959 586235.88  30872.89  535228.81  43711.36  637007.88  43610.53  235.237 9.6423 256.695 8.8103 -21.45786      13.06120  
1 1 1 15  2   5  o 92.775  3.1148 83204.39   5572.82   82244.56   7939.80   84136.36   7823.79   92.181  4.4734 93.243  4.3568 -1.062134      6.244446  
1 1 1 15  2   6  o 87.327  3.0276 73725.34   5098.15   64303.63   7272.31   82830.33   7149.03   81.473  4.6412 92.531  4.0102 -11.05790      6.133677  
1 1 1 15  2   7  o 38.208  2.3429 14149.29   1720.46   11787.99   2470.04   16374.43   2397.77   34.739  3.7407 41.067  3.0450 -6.328011      4.823333  
1 1 1 15  2   8  o 23.345  2.2827 5312.72    1016.00   5159.50    1470.09   5452.82    1405.76   22.862  3.4359 23.552  3.1712 -0.6900673     4.675694  
1 1 1 15  2   9  o 151.116 4.2977 220683.80  12529.49  225981.50  17823.74  215508.50  17616.82  152.861 6.0497 149.268 6.1243 3.592896       8.608425  
1 1 1 15  2   10 o 109.492 3.4400 115875.80  7264.88   113887.90  10374.34  117788.60  10176.70  108.489 4.9648 110.343 4.7871 -1.853905      6.896721  
1 1 1 15  2   11 o 25.369  2.2687 6264.04    1099.78   7806.14    1600.45   4884.38    1513.81   28.277  2.9753 22.199  3.6584 6.077612       4.715559  
1 1 1 15  2   12 o 39.937  2.3502 15454.10   1804.63   14570.29   2636.61   16233.07   2475.29   38.681  3.5698 40.880  3.1599 -2.199085      4.767457  
1 1 1 15  2   13 o 102.002 3.2704 100568.70  6433.85   108345.00  9242.34   93257.38   8961.83   105.829 4.5327 98.160  4.7415 7.669205       6.559496  
1 1 1 15  2   14 o 114.152 3.5081 125944.50  7724.57   137104.09  11084.16  115406.60  10770.96  119.061 4.8307 109.204 5.1215 9.856697       7.040259  
1 1 1 15  2   15 o 67.384  2.6799 43913.82   3480.52   48669.09   5055.27   39628.25   4799.12   70.898  3.7050 63.943  3.9049 6.954906       5.382901  
1 1 1 15  3   0  o 149.591 6.0244 216428.59  17368.27  0.0000     0.0000    216428.59  17368.27  ?       ?      149.591 6.0244 0.000000       6.024355  
1 1 1 15  3   1  o 117.129 3.5765 132596.50  8080.54   134873.30  11462.75  130347.50  11392.79  118.078 5.0384 116.074 5.0948 2.004143       7.165338  
1 1 1 15  3   2  o 100.733 3.2690 98084.55   6351.08   81716.62   8995.40   114353.70  8968.22   91.852  5.0910 108.740 4.2789 -16.88786      6.650385  
1 1 1 15  3   3  o 96.635  3.1926 90269.30   5949.88   81954.61   8422.66   98551.51   8406.18   92.004  4.7565 100.933 4.3226 -8.929054      6.427212  
1 1 1 15  3   4  o 86.101  2.9945 71670.20   4971.57   72016.33   7060.89   71329.89   7001.22   86.256  4.2519 85.844  4.2362 0.4123001      6.002017  
1 1 1 15  3   5  o 46.249  2.4058 20709.55   2141.36   21159.85   3060.24   20277.55   2997.41   46.687  3.4178 45.698  3.4213 0.9893036      4.835966  
1 1 1 15  3   6  o 130.056 3.8546 163472.50  9670.84   159039.00  13750.44  167812.00  13603.99  128.216 5.5665 131.720 5.3591 -3.503983      7.726936  
1 1 1 15  3   7  o 102.531 3.2998 101615.30  6525.34   98626.39   9306.95   104505.30  9151.45   100.951 4.7875 103.932 4.5706 -2.981491      6.618954  
1 1 1 15  3   8  f 67.172  2.6808 43638.10   3470.60   42420.32   4981.06   44787.13   4838.40   66.165  3.9157 68.004  3.6981 -1.839233      5.385943  
1 1 1 15  3   9  o 69.467  2.7182 46668.41   3639.59   46516.42   5223.46   46811.83   5074.12   69.296  3.9192 69.524  3.7936 -0.2273560     5.454436  
1 1 1 15  3   10 o 36.191  2.3104 12698.67   1606.31   13976.80   2324.52   11530.51   2222.27   37.910  3.2050 34.389  3.3902 3.520950       4.665341  
1 1 1 15  3   11 o 70.984  2.7321 48726.89   3738.36   52021.93   5392.01   45676.95   5187.59   73.300  3.8223 68.666  3.9284 4.634377       5.481040  
1 1 1 15  3   12 o 63.149  2.6062 38571.54   3171.55   42197.86   4591.38   35262.16   4386.15   66.008  3.6156 60.312  3.7848 5.696091       5.234275  
1 1 1 15  3   13 o 106.602 3.3627 109840.50  6914.20   117575.40  9920.88   102535.30  9641.43   110.248 4.6702 102.933 4.8640 7.315079       6.743061  
1 1 1 15  3   14 o 47.922  2.4374 22232.58   2248.34   27429.93   3301.75   17738.81   3070.14   53.200  3.2289 42.696  3.7619 10.50470       4.957559  
1 1 1 15  3   15 o 60.728  2.5937 35675.91   3034.82   37071.43   4414.94   34425.83   4178.58   61.850  3.7133 59.598  3.6480 2.252018       5.205439  
1 1 1 15  4   0  o 114.890 3.5312 127576.90  7825.61   124966.90  11084.88  130170.20  11049.36  113.649 5.0632 116.001 4.9436 -2.351654      7.076383  
1 1 1 15  4   1  f 35.482  2.3542 12210.53   1604.05   11812.73   2289.84   12593.81   2247.68   34.806  3.4521 35.966  3.2718 -1.160091      4.756224  
1 1 1 15  4   2  o 34.846  2.3371 11777.85   1563.69   12748.65   2204.48   10794.78   2218.37   36.196  3.1862 33.251  3.5074 2.944645       4.738525  
1 1 1 15  4   3  o 131.753 3.8890 167763.80  9884.37   176592.59  13990.99  158966.09  13966.26  135.127 5.3721 128.183 5.6558 6.944519       7.800433  
1 1 1 15  4   4  o 92.635  3.1125 82955.27   5560.28   77076.91   7889.31   88757.12   7837.79   89.225  4.5940 95.780  4.2479 -6.554863      6.256896  
1 1 1 15  4   5  o 62.411  2.6081 37677.59   3136.60   34569.41   4469.84   40692.92   4402.57   59.707  3.8978 64.821  3.5302 -5.114471      5.258839  
1 1 1 15  4   6  o 47.839  2.4196 22154.62   2228.14   25378.89   3193.55   19096.37   3110.25   51.164  3.2489 44.319  3.6667 6.844337       4.898924  
1 1 1 15  4   7  o 70.176  2.7202 47624.72   3679.58   49051.15   5264.71   46262.54   5144.78   71.169  3.8448 69.109  3.8703 2.060127       5.455370  
1 1 1 15  4   8  o 18.203  2.3649 3253.36    811.712   3924.74    1197.32   2682.35    1104.19   19.907  3.2246 16.348  3.5954 3.558601       4.829591  
1 1 1 15  4   9  o 79.477  2.8724 61073.00   4401.47   66372.32   6302.09   56026.49   6149.94   82.813  3.9519 76.056  4.2034 6.757027       5.769420  
1 1 1 15  4   10 o 43.013  2.3750 17919.19   1965.16   16946.11   2845.62   18806.37   2717.14   41.740  3.5642 44.014  3.2189 -2.273869      4.802554  
1 1 1 15  4   11 o 57.919  2.5445 32455.05   2839.17   33225.86   4090.64   31738.61   3943.76   58.547  3.6359 57.219  3.5870 1.327419       5.107442  
1 1 1 15  4   12 o 44.860  2.3969 19487.22   2068.97   20957.76   3014.91   18178.25   2844.47   46.465  3.3830 43.253  3.4335 3.212254       4.820130  
1 1 1 15  4   13 o 68.897  2.6930 45905.82   3576.33   53989.21   5185.81   38574.64   4938.63   74.688  3.6060 63.073  4.0763 11.61416       5.442345  
1 1 1 15  4   14 o 60.354  2.5764 35237.67   2996.08   37986.01   4353.11   32763.96   4129.89   62.617  3.6152 58.133  3.6978 4.483746       5.171401  
1 1 1 15  5   0  o 66.114  2.6594 42275.22   3388.57   36301.18   4788.02   48269.95   4796.30   61.179  4.0758 70.615  3.5282 -9.436531      5.390778  
1 1 1 15  5   1  o 58.917  2.5586 33581.95   2904.25   33921.13   4121.90   33247.56   4092.73   59.159  3.6252 58.566  3.6365 0.5932350      5.134847  
1 1 1 15  5   2  o 78.125  2.8542 59014.94   4299.03   60382.00   6076.85   57645.26   6082.65   78.977  3.9973 77.156  4.0969 1.820427       5.723866  
1 1 1 15  5   3  o 40.698  2.3812 16047.96   1863.36   16573.96   2641.91   15527.28   2628.51   41.295  3.3413 39.952  3.4402 1.342407       4.795741  
1 1 1 15  5   4  o 33.820  2.3068 11095.60   1497.63   11578.55   2126.64   10620.45   2109.40   34.477  3.2317 32.994  3.3572 1.482845       4.659899  
1 1 1 15  5   5  o 102.106 3.2821 100773.90  6463.49   100581.20  9175.95   100963.60  9105.96   101.954 4.6728 102.150 4.6279 -0.1960449     6.576680  
1 1 1 15  5   6  o 39.660  2.3332 15240.96   1779.17   15846.34   2543.49   14660.97   2489.62   40.376  3.2904 38.821  3.3536 1.555344       4.698246  
1 1 1 15  5   7  o 25.249  2.2672 6205.40    1093.74   6733.57    1575.97   5714.63    1519.16   26.215  3.1777 24.096  3.3555 2.119589       4.621368  
1 1 1 15  5   8  o 96.884  3.1752 90733.82   5932.92   95011.67   8455.13   86584.46   8327.16   99.096  4.4293 94.583  4.5724 4.512756       6.365950  
1 1 1 15  5   9  f 48.988  2.4283 23229.60   2290.16   22705.52   3279.02   23728.71   3199.96   48.362  3.5352 49.457  3.3704 -1.094894      4.884430  
1 1 1 15  5   10 o 27.773  2.3269 7500.22    1236.59   7878.12    1788.36   7154.00    1711.75   28.369  3.3274 27.012  3.3533 1.357100       4.724019  
1 1 1 15  5   11 o 25.771  2.3585 6466.61    1160.79   6452.88    1721.57   6478.05    1571.84   25.603  3.5795 25.698  3.2390 -0.9509087E-01 4.827381  
1 1 1 15  5   12 o 42.686  2.3853 17649.51   1958.49   20137.40   2854.90   15437.83   2691.76   45.550  3.2671 39.828  3.5363 5.721951       4.814536  
1 1 1 15  5   13 o 36.871  2.3439 13180.01   1660.31   15746.16   2442.06   10974.23   2264.11   40.258  3.1665 33.525  3.5510 6.732944       4.757780  
1 1 1 15  6   0  o 102.020 3.2725 100603.70  6439.10   92642.19   9100.03   108587.00  9112.52   97.831  4.8315 105.951 4.4635 -8.119949      6.577738  
1 1 1 15  6   1  o 129.815 3.8326 162865.41  9597.81   165902.30  13574.02  159829.09  13572.69  130.967 5.3783 128.539 5.4802 2.427933       7.678478  
1 1 1 15  6   2  o 137.961 4.0113 183942.30  10675.93  188223.80  15075.95  179635.70  15120.23  139.504 5.6073 136.273 5.7584 3.231293       8.037454  
1 1 1 15  6   3  o 108.815 3.4133 114447.40  7163.96   108012.10  10106.85  120945.60  10156.09  105.647 4.9676 111.817 4.7137 -6.170563      6.848073  
1 1 1 15  6   4  o 37.732  2.3336 13800.22   1692.14   12747.66   2410.58   14822.69   2375.88   36.166  3.4949 39.051  3.1778 -2.885128      4.723655  
1 1 1 15  6   5  o 28.193  2.2950 7726.10    1238.79   8793.54    1785.57   6735.52    1720.08   30.015  3.1262 26.180  3.4889 3.834839       4.684550  
1 1 1 15  6   6  o 32.967  2.2961 10545.25   1452.71   10720.80   2088.50   10380.71   2022.00   33.156  3.3057 32.626  3.2524 0.5300980      4.637406  
1 1 1 15  6   7  o 43.371  2.3581 18217.04   1967.64   22047.01   2829.47   14630.41   2738.11   47.683  3.0893 38.748  3.7041 8.934872       4.823251  
1 1 1 15  6   8  o 54.291  2.4810 28521.14   2594.40   31304.37   3715.91   25874.04   3623.89   56.836  3.4009 51.635  3.6578 5.201263       4.994593  
1 1 1 15  6   9  o 121.945 3.6644 143719.70  8619.83   153359.70  12251.83  134271.09  12129.66  125.924 5.0483 117.800 5.3457 8.123718       7.352706  
1 1 1 15  6   10 o 75.617  2.8073 55288.67   4092.51   50100.85   5841.19   60290.67   5735.63   71.908  4.2249 78.928  3.7738 -7.020149      5.664933  
1 1 1 15  6   11 o 79.408  2.8499 60966.02   4363.41   67209.92   6249.06   55025.39   6095.40   83.338  3.8935 75.371  4.2043 7.966576       5.730217  
1 1 1 15  6   12 o 49.236  2.4173 23464.46   2291.46   27503.87   3316.42   19774.41   3169.77   53.272  3.2389 45.104  3.6707 8.167252       4.895363  
1 1 1 15  7   0  o 25.161  2.3940 6168.15    1149.23   0.0000     0.0000    6168.15    1149.23   ?       ?      25.161  2.3940 0.000000       2.393961  
1 1 1 15  7   1  o 74.302  3.9454 53459.89   5641.08   0.0000     0.0000    53459.89   5641.08   ?       ?      74.302  3.9454 0.000000       3.945384  
1 1 1 15  7   2  o 175.285 4.8343 296905.31  16349.14  312603.81  23084.50  281106.50  23158.04  179.804 6.6595 170.477 7.0493 9.327560       9.697502  
1 1 1 15  7   3  o 83.882  2.9433 68025.27   4760.61   69605.00   6703.42   66417.80   6762.01   84.803  4.1053 82.827  4.2415 1.975822       5.902885  
1 1 1 15  7   4  o 28.919  2.2714 8125.31    1258.38   9345.76    1781.94   6911.21    1777.31   30.964  3.0182 26.516  3.5607 4.447773       4.667768  
1 1 1 15  7   5  o 32.198  2.2679 10059.97   1401.17   10312.56   1987.65   9810.46    1975.51   32.522  3.2063 31.706  3.2733 0.8163452      4.582031  
1 1 1 15  7   6  o 35.524  2.2797 12235.39   1555.71   12472.16   2209.67   12002.67   2190.66   35.794  3.2314 35.105  3.2689 0.6892281      4.596452  
1 1 1 15  7   7  o 53.890  2.4714 28101.72   2565.22   26633.30   3633.35   29561.14   3622.21   52.394  3.6130 55.225  3.4130 -2.830517      4.970117  
1 1 1 15  7   8  o 76.593  2.8073 56723.75   4145.52   58994.57   5885.82   54488.33   5839.76   78.066  3.9166 75.010  4.0463 3.055405       5.631327  
1 1 1 15  7   9  o 91.572  3.0655 81061.00   5413.52   84846.36   7693.27   77348.37   7619.02   93.641  4.2654 89.391  4.4272 4.250153       6.147637  
1 1 1 15  7   10 o 35.664  2.2892 12332.52   1568.35   11693.36   2240.84   12946.25   2195.80   34.633  3.3939 36.481  3.1475 -1.847218      4.628707  
1 1 1 15  7   11 o 63.524  2.5845 39030.00   3164.05   45278.68   4534.77   33102.08   4416.85   68.391  3.4445 58.418  3.9381 9.973137       5.231943  
1 1 1 15  8   0  o 75.589  2.8269 55249.26   4119.40   0.0000     0.0000    55249.26   4119.40   ?       ?      75.589  2.8269 0.000000       2.826900  
1 1 1 15  8   1  o 54.062  2.5218 28283.15   2625.60   0.0000     0.0000    28283.15   2625.60   ?       ?      54.062  2.5218 0.000000       2.521765  
1 1 1 15  8   2  o 117.679 3.6167 133845.80  8209.67   0.0000     0.0000    133845.80  8209.67   ?       ?      117.679 3.6167 0.000000       3.616715  
1 1 1 15  8   3  o 32.920  2.3441 10517.61   1480.50   0.0000     0.0000    10517.61   1480.50   ?       ?      32.920  2.3441 0.000000       2.344067  
1 1 1 15  8   4  o 53.345  3.4984 27595.95   3584.17   0.0000     0.0000    27595.95   3584.17   ?       ?      53.345  3.4984 0.000000       3.498420  
1 1 1 15  8   5  o 20.903  2.3421 4272.21    929.240   5613.59    1343.07   3040.46    1287.01   23.928  2.9702 17.400  3.9239 6.527433       4.921262  
1 1 1 15  8   6  f 110.308 3.4187 117607.20  7274.06   104126.60  10277.13  131140.00  10297.04  103.716 5.1470 116.448 4.5878 -12.73145      6.894876  
1 1 1 15  8   7  o 10.709  2.8827 1144.61    609.255   741.050    798.510   1706.86    942.518   9.5455  3.4174 13.098  3.6103 -3.552686      4.971170  
1 1 1 15  8   8  f 79.359  2.8440 60890.89   4351.58   61141.79   6148.97   60639.17   6159.17   79.472  4.0195 79.143  4.0432 0.3293762      5.701191  
1 1 1 15  8   9  o 12.092  2.7218 1468.23    620.206   2128.85    903.903   880.539    852.554   14.560  3.2922 10.148  3.5403 4.411246       4.834514  
1 1 1 15  8   10 f 56.034  2.4709 30376.94   2667.30   30220.21   3797.68   30529.52   3747.09   55.831  3.5404 56.122  3.4743 -0.2902603     4.960382  
1 1 1 15  9   0  o 86.413  3.0066 72190.78   5009.84   0.0000     0.0000    72190.78   5009.84   ?       ?      86.413  3.0066 0.000000       3.006615  
1 1 1 15  9   1  o 38.801  2.4166 14593.50   1801.84   0.0000     0.0000    14593.50   1801.84   ?       ?      38.801  2.4166 0.000000       2.416618  
1 1 1 15  9   2  o 29.513  2.4267 8467.31    1370.91   0.0000     0.0000    8467.31    1370.91   ?       ?      29.513  2.4267 0.000000       2.426713  
1 1 1 15  9   3  o 41.369  2.4058 16581.50   1913.81   0.0000     0.0000    16581.50   1913.81   ?       ?      41.369  2.4058 0.000000       2.405848  
1 1 1 15  9   4  o 68.850  2.7314 45844.41   3624.51   0.0000     0.0000    45844.41   3624.51   ?       ?      68.850  2.7314 0.000000       2.731371  
1 1 1 15  9   5  o 85.854  3.0097 71261.49   4982.45   0.0000     0.0000    71261.49   4982.45   ?       ?      85.854  3.0097 0.000000       3.009709  
1 1 1 15  9   6  o 67.390  2.7091 43922.84   3518.54   0.0000     0.0000    43922.84   3518.54   ?       ?      67.390  2.7091 0.000000       2.709095  
1 1 1 15  9   7  o 50.430  2.4702 24615.71   2398.45   0.0000     0.0000    24615.71   2398.45   ?       ?      50.430  2.4702 0.000000       2.470232  
1 1 1 15  9   8  o 15.434  2.6142 2364.03    751.413   0.0000     0.0000    2364.03    751.413   ?       ?      15.434  2.6142 0.000000       2.614196  
1 1 1 15  9   9  o 31.696  3.2428 9802.13    1957.02   0.0000     0.0000    9802.13    1957.02   ?       ?      31.696  3.2428 0.000000       3.242827  
1 1 1 15  10  0  o 68.116  2.7093 44873.38   3556.92   0.0000     0.0000    44873.38   3556.92   ?       ?      68.116  2.7093 0.000000       2.709321  
1 1 1 15  10  1  o 20.205  2.5187 4003.00    961.497   0.0000     0.0000    4003.00    961.497   ?       ?      20.205  2.5187 0.000000       2.518710  
1 1 1 15  10  2  o 29.710  2.3711 8577.82    1349.21   0.0000     0.0000    8577.82    1349.21   ?       ?      29.710  2.3711 0.000000       2.371138  
1 1 1 15  10  3  o 38.493  2.4157 14363.78   1786.73   0.0000     0.0000    14363.78   1786.73   ?       ?      38.493  2.4157 0.000000       2.415710  
1 1 1 15  10  4  o 6.5385  2.6622 150.591    528.430   0.0000     0.0000    150.591    528.430   ?       ?      6.5385  2.6622 0.000000       2.662215  
1 1 1 15  10  5  o 53.216  2.5259 27406.98   2588.52   0.0000     0.0000    27406.98   2588.52   ?       ?      53.216  2.5259 0.000000       2.525934  
1 1 1 15  10  6  o 18.833  2.5573 3487.87    906.124   0.0000     0.0000    3487.87    906.124   ?       ?      18.833  2.5573 0.000000       2.557342  
1 1 1 15  10  7  o 44.031  2.4078 18776.87   2039.66   0.0000     0.0000    18776.87   2039.66   ?       ?      44.031  2.4078 0.000000       2.407798  
1 1 1 15  11  0  o 55.040  2.5386 29314.27   2691.12   0.0000     0.0000    29314.27   2691.12   ?       ?      55.040  2.5386 0.000000       2.538613  
1 1 1 15  11  1  o 35.190  2.4558 12015.73   1658.46   0.0000     0.0000    12015.73   1658.46   ?       ?      35.190  2.4558 0.000000       2.455775  
1 1 1 15  11  2  o 69.103  2.7355 46181.80   3643.43   0.0000     0.0000    46181.80   3643.43   ?       ?      69.103  2.7355 0.000000       2.735544  
1 1 1 15  11  3  o 12.826  2.9742 1652.64    722.370   0.0000     0.0000    1652.64    722.370   ?       ?      12.826  2.9742 0.000000       2.974240  
1 1 1 15  11  4  o 42.398  2.4109 17413.44   1965.85   0.0000     0.0000    17413.44   1965.85   ?       ?      42.398  2.4109 0.000000       2.410868  
1 1 1 15  11  5  o 26.035  2.4143 6601.37    1200.04   0.0000     0.0000    6601.37    1200.04   ?       ?      26.035  2.4143 0.000000       2.414259  
1 1 1 15  11  6  f 50.876  2.4695 25052.70   2419.10   0.0000     0.0000    25052.70   2419.10   ?       ?      50.876  2.4695 0.000000       2.469492  
1 1 1 15  12  0  o 68.302  2.7235 45118.93   3585.30   0.0000     0.0000    45118.93   3585.30   ?       ?      68.302  2.7235 0.000000       2.723538  
1 1 1 15  12  1  o 8.7918  3.2351 585.078    722.244   0.0000     0.0000    585.078    722.244   ?       ?      8.7918  3.2351 0.000000       3.235119  
1 1 1 15  12  2  o 11.292  2.9949 1274.83    663.713   0.0000     0.0000    1274.83    663.713   ?       ?      11.292  2.9949 0.000000       2.994905  
1 1 1 15  12  3  o 14.287  3.0171 2045.84    806.278   0.0000     0.0000    2045.84    806.278   ?       ?      14.287  3.0171 0.000000       3.017079  
1 1 1 15  12  4  o 15.854  2.8469 2501.38    839.629   0.0000     0.0000    2501.38    839.629   ?       ?      15.854  2.8469 0.000000       2.846924  
1 1 1 15  12  5  o 47.562  2.4437 21901.44   2237.06   0.0000     0.0000    21901.44   2237.06   ?       ?      47.562  2.4437 0.000000       2.443666  
1 1 1 15  13  0  o 42.031  2.4322 17115.90   1965.84   0.0000     0.0000    17115.90   1965.84   ?       ?      42.031  2.4322 0.000000       2.432227  
1 1 1 15  13  1  o 10.367  3.1474 1041.20    685.323   0.0000     0.0000    1041.20    685.323   ?       ?      10.367  3.1474 0.000000       3.147431  
1 1 1 15  13  2  o 25.731  2.5065 6454.01    1229.80   0.0000     0.0000    6454.01    1229.80   ?       ?      25.731  2.5065 0.000000       2.506540  
1 1 1 15  13  3  o 20.869  2.5945 4270.11    1023.13   0.0000     0.0000    4270.11    1023.13   ?       ?      20.869  2.5945 0.000000       2.594545  
1 1 1 15  14  0  o 57.832  2.5801 32358.88   2874.29   0.0000     0.0000    32358.88   2874.29   ?       ?      57.832  2.5801 0.000000       2.580065  
1 1 1 15  14  1  o 19.169  2.7029 3618.12    972.815   0.0000     0.0000    3618.12    972.815   ?       ?      19.169  2.7029 0.000000       2.702850  
1 1 1 16  -27 0  o 63.534  2.6642 39045.75   3261.65   39521.97   4696.93   38602.25   4532.79   63.862  3.8259 63.117  3.7354 0.7447205      5.347050  
1 1 1 16  -27 1  o 41.401  2.4353 16608.33   1938.53   19122.06   2830.09   14386.46   2660.73   44.376  3.3265 38.428  3.6282 5.948063       4.922380  
1 1 1 16  -27 2  o 48.560  2.4904 22829.29   2327.71   21621.60   3322.12   23993.97   3262.43   47.177  3.6753 49.731  3.4177 -2.554108      5.018812  
1 1 1 16  -27 3  o 18.842  2.7095 3498.57    957.620   3245.64    1327.24   3773.22    1383.04   17.985  3.9313 19.430  3.8219 -1.445789      5.482937  
1 1 1 16  -27 4  o 44.179  2.4731 18905.82   2101.63   16632.41   3006.41   21078.49   2939.04   41.328  3.8097 46.606  3.2865 -5.278496      5.031354  
1 1 1 16  -27 5  o 73.550  2.8209 52311.57   3999.37   48334.29   5716.46   56124.82   5597.35   70.625  4.2103 76.143  3.8186 -5.518555      5.684089  
1 1 1 16  -27 6  o 8.4922  3.1802 513.837    703.658   -227.2842  961.759   1367.53    1032.22   7.7475  3.3875 12.084  3.8922 -4.336188      5.159888  
1 1 1 16  -27 7  o 10.214  3.4364 938.124    801.406   809.249    1068.61   1103.77    1211.51   10.542  3.9249 11.703  4.2070 -1.161300      5.753569  
1 1 1 16  -27 8  o 32.957  2.4799 10547.41   1566.80   11163.56   2234.50   9951.48    2197.53   33.824  3.4699 31.897  3.6321 1.927454       5.023170  
1 1 1 16  -27 9  o 24.703  2.6237 5959.19    1232.57   5414.91    1748.38   6496.96    1737.89   23.349  4.0225 25.689  3.6019 -2.339674      5.399405  
1 1 1 16  -27 10 o 39.492  2.4750 15118.62   1878.13   14857.90   2673.49   15372.66   2639.00   39.062  3.5839 39.749  3.4727 -0.6863823     4.990355  
1 1 1 16  -27 11 o 17.638  2.8871 3082.51    949.423   3040.11    1280.93   3134.21    1414.33   17.400  3.9077 17.663  4.2068 -0.2625771     5.741728  
1 1 1 16  -26 0  o 77.966  4.1109 58858.74   6167.78   58858.74   6167.78   0.0000     0.0000    77.966  4.1109 ?       ?      0.000000       4.110873  
1 1 1 16  -26 1  o 74.364  2.8121 53473.82   4031.18   51466.84   5761.84   55398.15   5641.94   72.891  4.1098 75.645  3.8750 -2.753601      5.648529  
1 1 1 16  -26 2  o 19.603  2.5011 3770.92    925.325   4656.70    1319.03   2912.58    1298.43   21.722  3.2435 17.027  4.0146 4.695396       5.161133  
1 1 1 16  -26 3  o 43.172  2.4455 18054.81   2030.55   18229.09   2889.83   17884.85   2853.76   43.309  3.4845 42.897  3.4745 0.4127502      4.920773  
1 1 1 16  -26 4  o 30.944  2.4625 9304.45    1459.44   7303.94    2076.73   11256.49   2051.42   27.202  4.0788 33.996  3.1608 -6.794350      5.160145  
1 1 1 16  -26 5  o 67.402  2.7240 43939.85   3538.52   40608.17   5060.83   47126.53   4949.49   64.722  4.0695 69.763  3.6868 -5.041626      5.491229  
1 1 1 16  -26 6  o 68.322  2.7331 45145.70   3598.89   44715.32   5151.98   45555.85   5029.42   67.936  3.9438 68.581  3.8124 -0.6450958     5.485267  
1 1 1 16  -26 7  o 41.285  2.0834 16499.92   1655.71   18056.73   2832.00   15691.45   2040.84   43.107  3.4301 40.225  2.6418 2.882023       4.329499  
1 1 1 16  -26 8  o 32.884  2.0889 10483.74   1319.69   9859.48    2205.73   10831.79   1647.00   31.743  3.6653 33.394  2.5737 -1.650375      4.478680  
1 1 1 16  -26 9  o 16.095  3.1248 2587.57    936.277   2236.29    1322.44   2940.62    1325.76   15.054  4.3221 17.108  4.0717 -2.054783      5.937995  
1 1 1 16  -26 10 o 13.079  3.3720 1714.17    857.162   1197.95    1212.45   2229.98    1211.97   11.956  4.2180 14.960  4.0822 -3.004306      5.869907  
1 1 1 16  -26 11 f 50.074  2.5228 24273.24   2431.75   22948.69   3464.76   25559.15   3413.83   48.608  3.7191 51.332  3.4640 -2.723396      5.082438  
1 1 1 16  -26 12 o 31.590  2.5016 9696.58    1513.70   9307.56    2155.31   10075.23   2126.39   30.826  3.6939 32.113  3.4845 -1.286905      5.077990  
1 1 1 16  -26 13 o 50.542  2.5456 24729.21   2476.71   25360.84   3542.87   24125.51   3463.67   51.121  3.6118 49.853  3.6223 1.267731       5.115326  
1 1 1 16  -25 0  o 73.323  2.7941 51988.30   3949.25   50982.35   5640.28   52955.83   5531.46   72.550  4.0416 73.953  3.8867 -1.403419      5.607220  
1 1 1 16  -25 1  o 73.585  2.6338 52352.22   3736.76   58902.16   5703.03   47424.78   4946.50   78.010  3.7969 69.985  3.6727 8.025208       5.282538  
1 1 1 16  -25 2  o 9.0157  2.8646 768.613    560.576   384.227    799.121   1141.03    786.578   8.4646  3.3315 10.907  3.3832 -2.442616      4.748177  
1 1 1 16  -25 3  o 73.773  2.7975 52628.66   3978.42   52868.46   5686.10   52398.67   5568.40   73.886  3.9999 73.560  3.9341 0.3264236      5.610335  
1 1 1 16  -25 4  o 70.368  2.7632 47887.20   3747.75   42987.56   5358.38   52579.41   5243.73   66.591  4.1879 73.699  3.6960 -7.108337      5.585610  
1 1 1 16  -25 5  o 79.642  2.9046 61329.07   4459.94   61277.98   6367.30   61378.27   6248.98   79.554  4.1589 79.623  4.0775 -0.6947327E-01 5.824255  
1 1 1 16  -25 6  o 129.194 3.8414 161313.59  9573.74   159644.80  13619.50  162943.59  13460.53  128.463 5.5025 129.791 5.3818 -1.327957      7.696848  
1 1 1 16  -25 7  o 30.803  2.4751 9221.01    1459.99   8593.76    2094.04   9814.34    2036.63   29.597  3.7475 31.701  3.3786 -2.104748      5.045695  
1 1 1 16  -25 8  o 21.143  2.7043 4386.91    1078.96   4175.74    1544.22   4588.33    1508.17   20.437  4.0558 21.484  3.7726 -1.047260      5.539158  
1 1 1 16  -25 9  o 46.471  2.4837 20912.73   2220.92   19370.38   3176.15   22388.37   3106.71   44.634  3.7185 48.034  3.3705 -3.399414      5.018677  
1 1 1 16  -25 10 o 27.265  2.5468 7240.69    1325.49   6449.90    1887.92   8009.45    1861.43   25.545  3.9545 28.595  3.4398 -3.049421      5.241249  
1 1 1 16  -25 11 o 37.091  2.4594 13342.40   1751.72   13452.11   2498.96   13236.41   2456.21   37.158  3.5245 36.859  3.4922 0.2987404      4.961656  
1 1 1 16  -25 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 16  -25 13 f 51.445  3.4899 25673.05   3446.75   0.0000     0.0000    25673.05   3446.75   ?       ?      51.445  3.4899 0.000000       3.489933  
1 1 1 16  -25 14 o 31.376  1.8459 9539.11    1113.57   9829.32    1351.24   8924.78    1965.97   31.828  2.2121 30.208  3.4307 1.620836       4.082022  
1 1 1 16  -25 15 o 34.666  2.3658 11658.04   1574.35   12836.22   2249.87   10527.63   2203.79   36.316  3.2421 32.830  3.5314 3.486000       4.793930  
1 1 1 16  -24 0  o 34.384  2.3677 11470.06   1562.61   12241.95   2261.81   10765.23   2161.34   35.449  3.3434 33.214  3.4183 2.234657       4.781502  
1 1 1 16  -24 1  o 38.020  2.3699 14011.97   1731.39   14058.63   2481.39   13967.70   2417.00   38.003  3.4174 37.886  3.3375 0.1169701      4.776799  
1 1 1 16  -24 2  o 11.468  2.9006 1319.35    642.730   626.847    914.201   1996.20    903.802   9.5639  3.6156 14.096  3.3665 -4.532146      4.940203  
1 1 1 16  -24 3  o 59.082  2.5878 33771.06   2945.54   31622.24   4215.57   35820.98   4117.42   57.097  3.8455 60.805  3.5214 -3.708302      5.214229  
1 1 1 16  -24 4  o 44.411  2.4242 19101.35   2071.28   20827.59   2980.32   17488.61   2880.68   46.322  3.3543 42.409  3.5498 3.912281       4.883879  
1 1 1 16  -24 5  o 44.229  2.4424 18946.59   2078.05   17979.18   3001.91   19836.73   2879.53   42.996  3.6497 45.203  3.3218 -2.207039      4.935057  
1 1 1 16  -24 6  o 19.591  2.4896 3766.00    920.707   4047.86    1245.44   3426.33    1367.21   20.212  3.3047 18.485  3.9498 1.727470       5.149941  
1 1 1 16  -24 7  o 15.328  3.1192 2351.47    891.859   1893.81    1271.83   2794.25    1250.99   14.011  4.2944 16.677  3.9461 -2.666574      5.832141  
1 1 1 16  -24 8  o 20.139  2.7566 3989.52    1044.04   4588.16    1497.85   3423.83    1456.04   21.487  3.7457 18.464  4.1809 3.022991       5.613367  
1 1 1 16  -24 9  o 46.834  2.4750 21238.77   2230.63   22036.85   3192.23   20477.27   3118.24   47.644  3.4937 45.914  3.5441 1.730129       4.976598  
1 1 1 16  -24 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 16  -24 11 o 34.069  3.2838 11311.75   2133.78   0.0000     0.0000    11311.75   2133.78   ?       ?      34.069  3.2838 0.000000       3.283760  
1 1 1 16  -24 12 o 52.783  2.4847 26961.92   2525.67   26526.31   3609.55   27379.78   3535.27   52.289  3.5964 53.137  3.4640 -0.8472519     4.993274  
1 1 1 16  -24 13 o 9.6775  2.9382 907.384    597.248   839.070    853.881   972.818    835.685   10.019  3.5393 10.412  3.5091 -0.3932791     4.984064  
1 1 1 16  -24 14 o 46.051  1.9914 20515.89   1766.86   19013.32   3040.46   21282.02   2171.07   44.229  3.5905 46.885  2.4058 -2.656616      4.321997  
1 1 1 16  -24 15 o 11.167  2.8872 1249.48    627.219   845.666    860.782   1706.58    915.817   10.058  3.5536 13.080  3.5399 -3.021566      5.015889  
1 1 1 16  -24 16 o 32.098  2.3611 10002.24   1453.38   8804.97    2072.80   11160.11   2038.41   29.975  3.6563 33.850  3.1545 -3.874830      4.829021  
1 1 1 16  -23 0  o 56.319  2.5498 30689.66   2766.08   28830.65   3946.85   32484.10   3877.71   54.512  3.7724 57.896  3.4843 -3.384548      5.135274  
1 1 1 16  -23 1  o 61.389  2.6121 36456.13   3089.71   35387.08   4408.83   37487.89   4331.23   60.418  3.7978 62.203  3.6212 -1.784962      5.247497  
1 1 1 16  -23 2  o 43.402  2.4075 18245.19   2010.01   16096.24   2874.31   20301.82   2811.89   40.660  3.7010 45.741  3.2035 -5.080627      4.894808  
1 1 1 16  -23 3  o 54.704  2.5275 28958.06   2662.97   29600.88   3814.04   28346.64   3719.74   55.250  3.5940 54.063  3.5830 1.187515       5.074906  
1 1 1 16  -23 4  o 91.825  3.1029 81510.63   5494.54   81640.98   7832.72   81384.35   7709.65   91.844  4.4291 91.702  4.3659 0.1417618      6.219175  
1 1 1 16  -23 5  o 33.189  2.3722 10690.87   1510.46   9129.22    2177.88   12138.21   2096.66   30.515  3.7761 35.319  3.1055 -4.803253      4.889070  
1 1 1 16  -23 6  o 34.669  2.4048 11662.13   1600.15   14233.92   2331.92   9373.60    2199.76   38.262  3.1847 30.929  3.7599 7.332294       4.927427  
1 1 1 16  -23 7  o 19.569  2.4493 3755.69    905.435   3332.19    1248.02   4226.29    1315.61   18.251  3.6682 20.647  3.4190 -2.396202      5.014482  
1 1 1 16  -23 8  o 34.501  3.5265 11613.85   2316.67   11613.85   2316.67   0.0000     0.0000    34.501  3.5265 ?       ?      0.000000       3.526540  
1 1 1 16  -23 9  o 34.431  2.5141 11507.90   1660.18   0.0000     0.0000    11507.90   1660.18   ?       ?      34.431  2.5141 0.000000       2.514120  
1 1 1 16  -23 10 o 81.532  2.8966 64269.82   4553.70   66366.42   6485.03   62230.58   6395.70   82.804  4.0678 80.172  4.1449 2.631973       5.807524  
1 1 1 16  -23 11 o 14.563  2.7000 2113.69    731.378   1941.77    1061.96   2268.81    1008.74   13.964  3.8256 15.028  3.5353 -1.063596      5.209011  
1 1 1 16  -23 12 o 63.068  2.6091 38473.82   3171.02   39560.34   4530.31   37430.17   4440.04   63.901  3.6867 62.149  3.7163 1.751873       5.234745  
1 1 1 16  -23 13 o 47.105  2.4233 21482.55   2197.07   20661.55   3143.85   22266.29   3071.68   46.120  3.5572 47.904  3.3412 -1.783360      4.880297  
1 1 1 16  -23 14 o 37.539  1.8664 13640.66   1348.82   13264.91   2422.50   13809.49   1623.81   36.904  3.4386 37.751  2.2373 -0.8467827     4.102419  
1 1 1 16  -23 15 o 53.048  3.5784 27296.51   3644.48   27296.51   3644.48   0.0000     0.0000    53.048  3.5784 ?       ?      0.000000       3.578382  
1 1 1 16  -23 16 o 68.076  2.6973 44819.80   3539.10   43745.24   5044.47   45861.41   4966.54   67.195  3.9042 68.814  3.7514 -1.619919      5.414349  
1 1 1 16  -23 17 o 17.093  2.6232 2886.89    838.317   3450.90    1193.52   2337.67    1177.76   18.608  3.4482 15.276  3.9598 3.331458       5.250774  
1 1 1 16  -22 0  o 162.655 4.5577 255667.70  14302.51  261183.50  20272.01  250200.91  20181.91  164.340 6.3996 160.838 6.5109 3.502121       9.129467  
1 1 1 16  -22 1  o 50.106  2.0576 24283.09   1986.76   23290.02   3381.12   24806.80   2455.36   48.980  3.5997 50.623  2.5194 -1.643436      4.393754  
1 1 1 16  -22 2  o 40.775  2.3861 16109.02   1870.75   14650.50   2671.02   17513.38   2620.96   38.784  3.6075 42.466  3.2199 -3.681618      4.835420  
1 1 1 16  -22 3  o 52.537  2.4997 26712.70   2528.99   28045.27   3621.59   25444.47   3533.10   53.779  3.5062 51.207  3.5956 2.571583       5.022095  
1 1 1 16  -22 4  o 53.121  2.1610 27292.85   2212.29   26739.00   2806.50   28201.79   3595.32   52.549  2.7753 53.931  3.4704 -1.381920      4.443637  
1 1 1 16  -22 5  o 57.324  2.5566 31793.83   2823.15   30822.12   4042.31   32719.12   3944.56   56.374  3.7340 58.103  3.5320 -1.728931      5.139848  
1 1 1 16  -22 6  o 46.131  3.5555 20671.20   3143.19   20671.20   3143.19   0.0000     0.0000    46.131  3.5555 ?       ?      0.000000       3.555536  
1 1 1 16  -22 7  o 36.065  2.2729 12609.35   1575.01   0.0000     0.0000    12609.35   1575.01   ?       ?      36.065  2.2729 0.000000       2.272916  
1 1 1 16  -22 8  o 54.343  2.4944 28575.92   2610.88   26317.50   3724.63   30757.69   3660.88   52.073  3.7284 56.337  3.3803 -4.264439      5.032679  
1 1 1 16  -22 9  o 22.427  1.9442 4893.34    833.750   4652.53    1028.57   5354.73    1423.73   21.809  2.4865 23.325  3.2487 -1.515450      4.091049  
1 1 1 16  -22 10 o 115.904 3.5433 129838.20  7921.74   129869.50  11248.27  129807.40  11158.32  115.863 5.0391 115.837 4.9997 0.2608490E-01  7.098582  
1 1 1 16  -22 11 o 61.371  2.3300 36420.85   2756.50   39113.41   4387.71   34665.29   3542.94   63.543  3.5901 59.838  3.0762 3.705845       4.727800  
1 1 1 16  -22 12 o 34.102  2.3225 11281.74   1520.44   12137.34   2184.65   10478.02   2117.37   35.305  3.2402 32.766  3.3953 2.539555       4.693329  
1 1 1 16  -22 13 o 77.114  2.8226 57497.45   4196.48   58494.05   5986.57   56534.65   5884.19   77.729  4.0016 76.412  4.0014 1.316444       5.658947  
1 1 1 16  -22 14 o 68.394  2.6949 45238.37   3552.49   40409.75   5071.20   49891.26   4978.06   64.562  4.0883 71.790  3.6021 -7.228813      5.448784  
1 1 1 16  -22 15 o 19.886  2.0429 3858.83    773.400   2881.64    1311.11   4380.31    957.781   16.936  4.0611 21.165  2.3847 -4.228292      4.709531  
1 1 1 16  -22 16 o 31.740  2.3161 9779.62    1409.93   8841.96    1990.97   10722.91   1996.94   30.058  3.4949 33.174  3.1549 -3.116323      4.708306  
1 1 1 16  -22 17 f 30.088  2.3495 8794.64    1354.36   8842.62    1933.71   8748.44    1897.51   30.071  3.3887 29.914  3.3416 0.1573353      4.759142  
1 1 1 16  -22 18 o 45.787  2.4880 20303.29   2191.73   0.0000     0.0000    20303.29   2191.73   ?       ?      45.787  2.4880 0.000000       2.487994  
1 1 1 16  -21 0  o 115.586 3.5613 129128.60  7940.18   129016.80  11262.91  129239.00  11195.61  115.480 5.0626 115.581 5.0277 -0.1011200     7.134960  
1 1 1 16  -21 1  f 26.028  2.3537 6594.98    1170.30   5451.02    1675.75   7684.13    1635.11   23.456  3.8315 28.042  3.0694 -4.586117      4.909326  
1 1 1 16  -21 2  f 51.959  2.1018 26111.96   2104.71   26124.03   3554.19   26105.44   2611.93   51.891  3.5683 51.930  2.6128 -0.3834152E-01 4.422672  
1 1 1 16  -21 3  f 122.088 3.6846 144059.30  8677.55   152131.70  12318.80  136108.59  12225.54  125.416 5.0967 118.604 5.3513 6.811081       7.390055  
1 1 1 16  -21 4  f 59.331  3.7072 34123.62   4226.53   34123.62   4226.53   0.0000     0.0000    59.331  3.7072 ?       ?      0.000000       3.707218  
1 1 1 16  -21 5  o 89.201  4.2926 77009.88   7372.95   0.0000     0.0000    77009.88   7372.95   ?       ?      89.201  4.2926 0.000000       4.292567  
1 1 1 16  -21 6  o 103.719 3.3031 103981.70  6607.85   131627.91  9368.08   76607.41   9321.91   116.680 4.1641 88.904  5.4557 27.77678       6.863277  
1 1 1 16  -21 7  o 123.354 3.6900 147060.30  8780.55   164546.09  12465.93  129843.20  12369.79  130.446 4.9574 115.828 5.5460 14.61825       7.438727  
1 1 1 16  -21 8  o 53.023  2.4748 27206.11   2527.10   27786.25   3602.60   26644.12   3545.80   53.529  3.5042 52.411  3.5237 1.117786       4.969498  
1 1 1 16  -21 9  o 32.129  1.7638 9997.63    1090.19   10218.91   2046.80   9909.99    1288.10   32.361  3.3222 31.967  2.0981 0.3942032      3.929240  
1 1 1 16  -21 10 o 91.713  3.0742 81311.33   5437.21   81610.78   7726.97   81017.62   7652.31   91.830  4.3696 91.496  4.3431 0.3338242      6.160883  
1 1 1 16  -21 11 o 48.323  2.4209 22604.79   2252.07   22210.07   3217.01   22984.14   3153.76   47.831  3.5070 48.671  3.3762 -0.8400307     4.868064  
1 1 1 16  -21 12 o 46.802  2.0362 21191.13   1836.04   24157.56   3153.90   19670.46   2258.13   49.910  3.2905 45.059  2.6061 4.850620       4.197531  
1 1 1 16  -21 13 o 33.352  2.3174 10792.85   1483.36   11285.39   2132.50   10331.11   2064.73   34.029  3.2858 32.539  3.3327 1.489265       4.680136  
1 1 1 16  -21 14 o 72.524  2.7531 50861.36   3848.99   46147.83   5493.29   55407.09   5394.62   69.007  4.1410 75.659  3.7033 -6.652122      5.555426  
1 1 1 16  -21 15 o 50.760  2.0831 24921.67   2037.74   24220.86   3419.24   25307.66   2537.61   49.956  3.5676 51.130  2.5782 -1.173569      4.401730  
1 1 1 16  -21 16 o 26.307  2.3605 6736.21    1186.50   5287.98    1698.07   8117.85    1658.56   23.077  3.9522 28.837  3.0231 -5.759464      4.975833  
1 1 1 16  -21 17 o 17.079  3.7251 2926.95    1194.00   2926.95    1194.00   0.0000     0.0000    17.079  3.7251 ?       ?      0.000000       3.725080  
1 1 1 16  -21 18 o 68.656  2.3226 45567.30   3075.07   43214.91   4350.25   47916.58   4347.37   66.813  3.3825 70.371  3.2074 -3.557770      4.661389  
1 1 1 16  -21 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 16  -20 0  o 127.527 3.7986 157176.09  9344.71   166223.41  13250.38  148223.80  13180.72  131.099 5.2442 123.773 5.5282 7.325752       7.619832  
1 1 1 16  -20 1  o 58.535  2.5693 33148.29   2897.29   33238.03   4120.09   33060.50   4075.05   58.556  3.6617 58.401  3.6311 0.1552925      5.156865  
1 1 1 16  -20 2  o 21.590  3.6021 4622.68    1449.00   4622.68    1449.00   0.0000     0.0000    21.590  3.6021 ?       ?      0.000000       3.602088  
1 1 1 16  -20 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 16  -20 4  o 85.414  2.9801 70532.04   4908.30   75931.68   6991.37   65284.09   6892.46   88.582  4.0979 82.109  4.3623 6.473198       5.985187  
1 1 1 16  -20 5  f 51.400  2.0165 25549.72   1997.73   22426.37   3400.54   27195.76   2468.64   48.051  3.6928 53.015  2.4175 -4.964283      4.413775  
1 1 1 16  -20 6  o 78.241  2.8428 59189.67   4288.42   58942.22   6097.83   59431.83   6032.19   78.024  4.0608 78.351  3.9998 -0.3274002     5.699914  
1 1 1 16  -20 7  o 49.386  2.4148 23607.63   2296.12   23745.38   3268.52   23473.40   3226.30   49.470  3.4427 49.186  3.4178 0.2837791      4.851118  
1 1 1 16  -20 8  o 48.817  2.4145 23067.71   2269.26   28205.16   3247.64   18166.40   3172.13   53.955  3.1302 43.204  3.8419 10.75136       4.955636  
1 1 1 16  -20 9  o 61.235  2.5751 36271.02   3038.44   35719.12   4323.65   36809.54   4270.85   60.708  3.7055 61.637  3.6037 -0.9290962     5.168883  
1 1 1 16  -20 10 o 64.007  2.3726 39614.38   2927.71   41237.86   4604.25   38512.37   3793.38   65.247  3.6688 63.077  3.1238 2.170723       4.818493  
1 1 1 16  -20 11 o 64.496  2.6193 40233.23   3255.77   41087.38   4638.53   39403.80   4570.91   65.126  3.7033 63.772  3.7277 1.354073       5.254562  
1 1 1 16  -20 12 o 14.629  2.6984 2132.33    734.242   1844.01    1061.24   2397.08    1016.93   13.645  3.8569 15.450  3.4908 -1.804306      5.202049  
1 1 1 16  -20 13 o 43.441  2.3712 18276.56   1981.76   18890.77   2839.32   17693.11   2767.33   44.103  3.3589 42.672  3.3858 1.431446       4.769267  
1 1 1 16  -20 14 o 54.415  2.4835 28650.54   2602.97   30911.39   3726.32   26496.04   3637.61   56.475  3.4328 52.257  3.6270 4.217999       4.993885  
1 1 1 16  -20 15 o 68.708  2.3210 45635.85   3075.28   41821.79   4352.85   49436.81   4345.36   65.721  3.4415 71.483  3.1555 -5.761574      4.669178  
1 1 1 16  -20 16 o 109.278 3.4162 115422.90  7200.66   108994.50  10237.39  121717.10  10130.01  106.125 5.0092 112.175 4.6864 -6.049950      6.859623  
1 1 1 16  -20 17 o 47.969  2.0223 22258.59   1869.26   21110.03   3177.20   22866.62   2311.67   46.621  3.5556 48.600  2.4711 -1.979088      4.329980  
1 1 1 16  -20 18 o 71.973  2.7501 50092.84   3815.49   45926.84   5429.40   54157.64   5363.05   68.844  4.1023 74.798  3.7244 -5.954773      5.540804  
1 1 1 16  -20 19 o 68.231  2.6959 45023.05   3545.34   40962.01   5042.43   48993.34   4985.78   65.006  4.0365 71.138  3.6412 -6.131554      5.436165  
1 1 1 16  -19 0  o 37.807  2.3541 13855.29   1710.24   15886.64   2447.77   11917.81   2390.54   40.438  3.1594 34.947  3.5932 5.491066       4.784626  
1 1 1 16  -19 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 16  -19 2  o 26.965  1.8050 7052.44    934.544   0.0000     0.0000    7052.44    934.544   ?       ?      26.965  1.8050 0.000000       1.805009  
1 1 1 16  -19 3  o 49.306  2.4308 23532.01   2307.47   25622.70   3282.53   21489.72   3244.31   51.405  3.3244 47.038  3.5988 4.367191       4.899240  
1 1 1 16  -19 4  o 26.125  2.2616 6639.75    1129.82   5696.22    1610.19   7554.78    1585.69   24.026  3.5795 27.810  2.9999 -3.784340      4.670335  
1 1 1 16  -19 5  o 50.430  2.4377 24614.21   2367.05   27655.77   3369.35   21650.24   3326.10   53.416  3.2820 47.208  3.6773 6.208164       4.928899  
1 1 1 16  -19 6  o 111.933 3.4724 121095.90  7497.05   112055.40  10630.66  130041.10  10574.41  107.603 5.1305 115.952 4.7322 -8.349464      6.979656  
1 1 1 16  -19 7  f 15.538  2.3811 2385.20    691.760   1848.34    979.086   2920.33    977.510   13.605  3.6507 17.132  3.0672 -3.526289      4.768163  
1 1 1 16  -19 8  o 105.491 3.3318 107562.40  6779.15   105495.80  9612.45   109607.30  9562.07   104.415 4.7796 106.440 4.6631 -2.024612      6.677522  
1 1 1 16  -19 9  o 59.727  2.2163 34493.73   2552.03   37567.25   3291.81   29863.46   4040.35   62.314  2.7421 55.483  3.7936 6.831203       4.680882  
1 1 1 16  -19 10 o 33.710  2.3073 11024.33   1493.01   11229.86   2135.26   10827.71   2088.39   33.943  3.2990 33.325  3.2878 0.6180344      4.657584  
1 1 1 16  -19 11 o 92.179  3.0762 82138.19   5468.41   84270.95   7768.58   80043.52   7698.89   93.320  4.3223 90.940  4.3967 2.379509       6.165550  
1 1 1 16  -19 12 o 101.235 3.2473 99061.34   6340.42   99935.95   9007.16   98202.25   8926.81   101.629 4.6012 100.742 4.6005 0.8871765      6.506580  
1 1 1 16  -19 13 o 34.278  2.3157 11397.24   1523.97   10456.00   2184.34   12289.89   2127.22   32.719  3.5119 35.538  3.1315 -2.819466      4.705246  
1 1 1 16  -19 14 o 21.375  1.9298 4447.82    788.045   5196.50    989.479   3149.30    1303.12   23.089  2.2475 17.713  3.9138 5.376022       4.513226  
1 1 1 16  -19 15 o 33.093  1.7956 10605.85   1143.24   10632.20   2110.64   10594.91   1360.03   33.012  3.3573 33.055  2.1420 -0.4269028E-01 3.982392  
1 1 1 16  -19 16 o 39.487  2.3543 15109.81   1787.23   13691.97   2557.35   16463.38   2498.71   37.486  3.5759 41.170  3.1671 -3.684036      4.776738  
1 1 1 16  -19 17 o 33.004  2.1933 10564.32   1390.03   0.0000     0.0000    10564.32   1390.03   ?       ?      33.004  2.1933 0.000000       2.193314  
1 1 1 16  -19 18 o 54.532  2.4981 28774.78   2623.78   28413.01   3740.57   29125.19   3681.32   54.125  3.5990 54.809  3.4962 -0.6837578     5.017556  
1 1 1 16  -19 19 o 37.229  1.6029 13407.78   1149.74   12404.21   1622.46   14420.10   1629.51   35.763  2.3623 38.582  2.1961 -2.818314      3.225421  
1 1 1 16  -19 20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 16  -18 0  f 147.666 6.6290 210976.70  18855.88  0.0000     0.0000    210976.70  18855.88  ?       ?      147.666 6.6290 0.000000       6.628962  
1 1 1 16  -18 1  f 55.846  2.5121 30176.39   2702.38   25621.64   3838.02   34654.69   3805.68   51.364  3.8983 59.816  3.3073 -8.452415      5.112269  
1 1 1 16  -18 2  f 56.673  2.5177 31074.88   2748.73   28861.93   3908.54   33240.37   3866.40   54.544  3.7330 58.572  3.4332 -4.027634      5.071721  
1 1 1 16  -18 3  o 63.620  2.6195 39149.09   3211.47   38111.76   4562.00   40168.15   4521.68   62.710  3.7845 64.394  3.6510 -1.683319      5.258542  
1 1 1 16  -18 4  o 21.590  2.2736 4550.96    933.784   5213.26    1331.26   3909.52    1310.14   23.033  3.0692 19.821  3.5531 3.211296       4.695163  
1 1 1 16  -18 5  o 51.072  2.0946 25228.61   2061.52   23139.12   2566.33   29029.66   3461.35   48.876  2.7297 54.732  3.2899 -5.855396      4.274918  
1 1 1 16  -18 6  o 74.150  2.7724 53165.50   3963.01   55832.96   5624.07   50534.75   5585.22   75.943  3.8472 72.231  4.0198 3.712196       5.564164  
1 1 1 16  -18 7  o 83.516  2.9276 67433.23   4714.51   63598.81   6683.75   71230.20   6651.02   81.044  4.2857 85.794  4.0255 -4.750046      5.879744  
1 1 1 16  -18 8  o 67.884  2.6610 44565.49   3481.70   45327.37   4940.46   43813.75   4907.44   68.411  3.7539 67.254  3.7938 1.157669       5.337071  
1 1 1 16  -18 9  o 23.093  1.3314 5166.73    591.267   5338.81    851.283   5006.35    821.849   23.437  1.8970 22.691  1.8927 0.7460442      2.679700  
1 1 1 16  -18 10 o 54.409  2.1688 28630.56   2274.33   27316.06   2889.68   30770.30   3686.81   53.112  2.8274 56.348  3.4039 -3.235310      4.425034  
1 1 1 16  -18 11 o 81.607  2.7816 64380.63   4377.33   66814.77   6463.26   62318.05   5949.55   83.085  4.0402 80.243  3.8505 2.842072       5.581171  
1 1 1 16  -18 12 o 63.986  2.6055 39599.49   3212.88   41699.42   4576.13   37558.06   4511.94   65.615  3.6254 62.252  3.7707 3.362560       5.230826  
1 1 1 16  -18 13 o 40.874  1.9240 16168.25   1514.50   15419.87   1857.20   17653.80   2616.64   39.888  2.4224 42.638  3.2011 -2.750294      4.014335  
1 1 1 16  -18 14 o 22.665  2.3715 5014.53    1022.68   6693.17    1474.58   3458.79    1419.57   26.160  2.9714 18.565  4.0717 7.594776       5.040672  
1 1 1 16  -18 15 o 15.977  2.6023 2528.58    775.315   1858.00    1123.15   3139.00    1071.59   13.743  3.9945 17.753  3.2452 -4.009235      5.146555  
1 1 1 16  -18 16 o 164.169 4.5742 260447.00  14488.24  251709.20  20548.46  269085.09  20430.97  161.319 6.6097 166.813 6.3537 -5.494125      9.168301  
1 1 1 16  -18 17 o 96.548  3.1629 90105.55   5889.38   89147.12   8375.86   91042.78   8282.61   95.978  4.5317 97.000  4.4332 -1.021896      6.339497  
1 1 1 16  -18 18 o 14.374  2.5073 2053.37    670.731   2669.71    1057.01   1637.90    867.836   16.319  3.4614 12.808  3.4372 3.511392       4.878081  
1 1 1 16  -18 19 o 30.478  2.3289 9022.03    1360.39   10356.28   1938.52   7727.36    1909.56   32.601  3.1169 28.058  3.6074 4.542322       4.767474  
1 1 1 16  -18 20 o 33.071  1.8570 10594.25   1181.27   11075.28   2118.61   10377.25   1422.99   33.706  3.2968 32.704  2.2671 1.002254       4.001079  
1 1 1 16  -17 0  o 78.190  4.0558 59192.72   6103.32   59192.72   6103.32   0.0000     0.0000    78.190  4.0558 ?       ?      0.000000       4.055766  
1 1 1 16  -17 1  o 187.529 5.1114 339826.09  18494.13  322911.59  26181.02  356672.69  26128.37  182.719 7.4350 192.062 7.0563 -9.343735      10.25044  
1 1 1 16  -17 2  o 190.546 5.1748 350847.50  19024.83  353861.09  26933.06  347846.31  26877.38  191.294 7.3039 189.656 7.3521 1.637009       10.36343  
1 1 1 16  -17 3  o 51.907  2.4538 26075.28   2452.84   30079.51   3488.69   22160.84   3449.34   55.718  3.2564 47.758  3.7705 7.960178       4.982025  
1 1 1 16  -17 4  o 51.790  2.4549 25957.69   2448.35   26115.39   3480.15   25803.14   3445.09   51.888  3.4933 51.576  3.4791 0.3115921      4.930278  
1 1 1 16  -17 5  o 86.043  2.9774 71573.98   4940.02   79115.83   7008.44   64126.94   6964.25   90.428  4.0233 81.371  4.4486 9.056396       5.998084  
1 1 1 16  -17 6  o 70.407  2.7113 47937.74   3679.68   49958.80   5219.63   45940.92   5188.23   71.830  3.7760 68.865  3.9173 2.965187       5.440891  
1 1 1 16  -17 7  o 124.652 3.8314 150177.70  9212.21   146526.41  13468.83  153387.20  12627.86  123.054 5.6830 125.929 5.2037 -2.874634      7.705532  
1 1 1 16  -17 8  o 79.039  2.6982 60393.03   4112.54   57437.59   6120.52   62825.66   5552.84   77.015  4.1302 80.583  3.5771 -3.567719      5.463917  
1 1 1 16  -17 9  o 7.6156  2.4884 536.958    421.038   450.693    607.990   616.449    583.633   7.9175  2.9579 8.4502  2.9303 -0.5327535     4.163697  
1 1 1 16  -17 10 o 104.758 3.3093 106074.70  6686.71   111058.30  9480.56   101141.50  9432.51   107.146 4.5924 102.232 4.7909 4.913902       6.636464  
1 1 1 16  -17 11 o 7.8969  2.8071 514.941    537.844   808.203    816.052   289.716    715.151   9.8148  3.4607 7.8490  3.1316 1.965816       4.667232  
1 1 1 16  -17 12 o 58.805  2.2150 33438.60   2510.93   35036.95   3231.03   31001.44   3989.76   60.172  2.7880 56.543  3.6737 3.629761       4.611813  
1 1 1 16  -17 13 o 95.659  3.1407 88453.73   5794.11   83526.48   8227.93   93300.80   8160.71   92.892  4.6008 98.203  4.3135 -5.310486      6.306675  
1 1 1 16  -17 14 o 57.850  2.2508 32363.97   2509.83   35713.19   4049.73   30275.33   3198.06   60.717  3.4682 55.915  2.9723 4.801098       4.567553  
1 1 1 16  -17 15 o 64.981  2.6240 40839.38   3286.08   37015.78   4685.80   44539.61   4609.59   61.789  3.9475 67.824  3.5314 -6.035618      5.296551  
1 1 1 16  -17 16 o 91.704  3.0268 81292.41   5353.07   84795.99   7718.60   78045.59   7430.39   93.613  4.2808 89.800  4.2970 3.812302       6.065440  
1 1 1 16  -17 17 o 69.599  2.6910 46844.57   3610.21   50863.46   5146.38   42950.57   5065.77   72.484  3.6886 66.576  3.9579 5.907768       5.410222  
1 1 1 16  -17 18 o 44.035  2.3812 18778.56   2017.45   16650.76   2876.14   20839.55   2830.63   41.366  3.6373 46.347  3.1818 -4.981064      4.832551  
1 1 1 16  -17 19 o 19.979  1.7430 3883.61    665.778   4620.90    946.146   3160.47    937.024   21.756  2.2860 17.876  2.8066 3.879803       3.619772  
1 1 1 16  -17 20 o 22.358  2.4042 4882.79    1021.82   4629.56    1446.82   5134.80    1443.33   21.608  3.5933 22.814  3.3779 -1.206053      4.931777  
1 1 1 16  -16 0  o 154.930 4.6034 231982.30  13758.31  238636.00  18472.16  223692.41  20618.72  157.087 6.1006 152.041 7.0413 5.046295       9.316505  
1 1 1 16  -16 1  o 208.669 5.5929 420755.19  22518.10  415953.31  31866.38  425544.41  31824.46  207.397 7.9710 209.781 7.8693 -2.384796      11.20096  
1 1 1 16  -16 2  o 62.140  2.2550 37334.97   2701.62   40409.78   3473.86   32629.04   4297.61   64.631  2.7898 58.002  3.8586 6.628681       4.761472  
1 1 1 16  -16 3  o 78.393  2.7136 59412.32   4102.04   54792.85   5537.42   65030.16   6106.56   75.232  3.8239 81.974  3.8683 -6.741844      5.439270  
1 1 1 16  -16 4  o 81.459  2.7693 64148.18   4350.18   62597.26   6452.48   65440.53   5890.08   80.407  4.1695 82.239  3.7182 -1.832291      5.586619  
1 1 1 16  -16 5  o 81.666  2.9006 64480.09   4567.41   65261.70   6479.38   63708.10   6439.40   82.109  4.0991 81.122  4.1239 0.9869385      5.814560  
1 1 1 16  -16 6  o 34.991  2.2809 11872.60   1532.88   12574.17   2176.66   11182.31   2159.07   35.947  3.1678 33.866  3.3449 2.081249       4.606897  
1 1 1 16  -16 7  f 70.305  3.8423 47870.39   5196.95   47870.39   5196.95   0.0000     0.0000    70.305  3.8423 ?       ?      0.000000       3.842263  
1 1 1 16  -16 8  o 76.113  2.6495 56007.47   3888.53   52270.95   5221.92   60658.45   5825.97   73.482  3.6916 79.166  3.8219 -5.683937      5.313649  
1 1 1 16  -16 9  o 104.267 3.3026 105082.70  6641.82   100194.50  9402.58   109950.90  9383.35   101.751 4.7985 106.611 4.5681 -4.859573      6.625163  
1 1 1 16  -16 10 o 42.163  2.3197 17218.03   1881.57   18013.90   2671.82   16434.97   2650.20   43.071  3.2358 41.118  3.3669 1.952545       4.669750  
1 1 1 16  -16 11 f 29.577  1.7456 8476.34    992.634   11846.51   1972.41   7333.28    1148.70   34.902  2.9540 27.471  2.1831 7.430105       3.673205  
1 1 1 16  -16 12 o 33.731  2.2985 11037.75   1488.33   12394.53   2127.97   9738.45    2082.41   35.691  3.1185 31.567  3.4732 4.124464       4.667820  
1 1 1 16  -16 13 o 93.673  3.0991 84820.39   5598.55   84163.82   7947.68   85467.11   7887.76   93.255  4.4257 93.980  4.3579 -0.7240448     6.211073  
1 1 1 16  -16 14 o 34.549  1.5340 11548.73   1020.97   12815.96   1469.05   10364.80   1419.95   36.371  2.1004 32.684  2.2636 3.686310       3.087957  
1 1 1 16  -16 15 o 15.153  2.6372 2281.74    743.737   2174.52    1074.22   2380.45    1030.73   14.727  3.7635 15.394  3.5409 -0.6671829     5.167377  
1 1 1 16  -16 16 o 29.919  2.2982 8694.72    1317.72   8394.89    1888.93   8978.95    1839.14   29.288  3.4028 30.327  3.1878 -1.038317      4.662770  
1 1 1 16  -16 17 o 16.920  2.5595 2827.07    810.275   2436.98    1154.16   3206.20    1137.82   15.580  3.8568 17.925  3.4115 -2.344920      5.149121  
1 1 1 16  -16 18 o 39.116  2.3357 14827.17   1756.40   16301.72   2505.88   13403.20   2462.52   40.964  3.1928 37.094  3.4781 3.869942       4.721348  
1 1 1 16  -16 19 o 21.286  2.4051 4431.01    971.385   4514.15    1379.71   4349.30    1367.86   21.348  3.4652 20.940  3.5063 0.4083462      4.929697  
1 1 1 16  -16 20 o 22.920  2.3890 5127.58    1041.94   4445.40    1473.70   5809.44    1473.35   21.142  3.7465 24.317  3.2161 -3.175079      4.937604  
1 1 1 16  -15 0  o 147.721 4.2201 210881.70  12026.89  218484.30  17029.35  203316.00  16987.90  150.307 5.8780 144.979 6.0809 5.328018       8.457455  
1 1 1 16  -15 1  o 28.595  1.6462 7921.77    905.218   8809.03    1790.86   7617.28    1049.11   30.041  3.1328 28.019  1.9510 2.022268       3.690687  
1 1 1 16  -15 2  f 32.503  2.2732 10250.88   1417.90   11716.15   2014.70   8812.89    1995.86   34.700  3.0370 30.006  3.5105 4.694473       4.641863  
1 1 1 16  -15 3  o 115.834 3.5486 129681.20  7928.77   120981.00  11235.64  138311.50  11190.46  111.812 5.2177 119.584 4.8557 -7.772118      7.127577  
1 1 1 16  -15 4  f 243.477 6.4025 572815.62  30078.52  575719.81  42567.40  569919.38  42507.57  244.010 9.0488 242.775 9.0824 1.235260       12.82073  
1 1 1 16  -15 5  o 128.955 3.8133 160714.00  9486.18   166123.30  13440.61  155344.91  13390.51  131.056 5.3215 126.719 5.4847 4.337082       7.642038  
1 1 1 16  -15 6  f 81.317  4.1075 64013.59   6429.60   64013.59   6429.60   0.0000     0.0000    81.317  4.1075 ?       ?      0.000000       4.107522  
1 1 1 16  -15 7  o 65.104  2.6243 40994.15   3292.73   39640.54   4663.45   42339.85   4649.81   63.960  3.7925 66.117  3.6558 -2.156906      5.267651  
1 1 1 16  -15 8  o 40.730  2.3148 16070.53   1813.26   13245.92   2566.02   18887.76   2562.67   36.857  3.6531 44.124  3.0257 -7.266796      4.743401  
1 1 1 16  -15 9  o 27.585  2.2380 7395.91    1182.01   7696.78    1673.38   7096.30    1669.86   28.057  3.1422 26.910  3.2809 1.147436       4.542885  
1 1 1 16  -15 10 o 88.343  2.9242 75443.91   4982.14   76295.32   6894.21   74513.27   7207.88   88.798  4.0308 87.741  4.2666 1.056480       5.869456  
1 1 1 16  -15 11 o 40.381  1.5291 15768.10   1190.29   16532.78   1693.49   15021.53   1673.32   41.324  2.1292 39.380  2.2091 1.943596       3.068203  
1 1 1 16  -15 12 o 10.264  2.8215 1048.53    576.531   599.312    835.454   1456.94    796.609   9.2213  3.4628 12.096  3.3132 -2.874274      4.792508  
1 1 1 16  -15 13 o 72.368  2.7254 50642.12   3802.10   53952.13   5402.57   47394.05   5351.77   74.654  3.7594 69.946  3.9783 4.708595       5.473579  
1 1 1 16  -15 14 o 29.647  2.2920 8538.10    1302.10   6558.98    1861.00   10436.16   1822.50   25.779  3.8564 32.746  2.9122 -6.967377      4.832523  
1 1 1 16  -15 15 o 54.010  2.4663 28226.51   2565.70   27903.32   3655.27   28540.39   3602.22   53.639  3.5486 54.256  3.4558 -0.6175079     4.953322  
1 1 1 16  -15 16 o 107.053 3.3989 110772.80  7018.10   111228.10  9832.31   110300.00  10020.56  107.221 4.7603 106.767 4.8727 0.4542618      6.812017  
1 1 1 16  -15 17 o 68.352  2.6696 45181.44   3517.20   43207.34   5007.05   47104.37   4941.74   66.779  3.8995 69.747  3.6818 -2.968178      5.363007  
1 1 1 16  -15 18 o 34.277  2.3094 11396.37   1519.81   12130.44   2166.35   10684.90   2132.72   35.298  3.2132 33.092  3.3848 2.205524       4.667053  
1 1 1 16  -15 19 o 36.906  1.5765 13176.14   1121.05   11069.70   1576.87   15328.77   1594.07   33.771  2.4341 39.789  2.0818 -6.017822      3.202932  
1 1 1 16  -15 20 o 57.211  2.5294 31666.78   2787.69   28520.85   3956.59   34767.96   3928.34   54.214  3.8031 59.908  3.4095 -5.693878      5.107663  
1 1 1 16  -15 21 o 49.323  2.4406 23548.47   2317.51   24322.48   3287.05   22783.45   3267.93   50.072  3.4198 48.447  3.5167 1.624638       4.905345  
1 1 1 16  -14 0  o 115.002 3.5873 127829.50  7957.43   111304.10  11478.13  143121.59  11041.56  107.219 5.5623 121.654 4.7086 -14.43525      7.287705  
1 1 1 16  -14 1  f 129.057 3.8194 160970.09  9508.99   166590.09  13463.18  155375.91  13432.36  131.240 5.3229 126.731 5.5014 4.509445       7.655030  
1 1 1 16  -14 2  o 200.440 5.4034 388225.50  20897.16  360625.19  29568.19  415769.31  29537.93  193.090 7.9463 207.372 7.3874 -14.28198      10.84977  
1 1 1 16  -14 3  o 135.584 4.1196 177671.00  10774.37  177893.00  14647.47  177409.30  15904.56  135.615 5.6048 135.409 6.0976 0.2061310      8.282191  
1 1 1 16  -14 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 16  -14 5  o 136.114 3.9652 179050.50  10412.00  176418.50  14750.56  181664.20  14699.15  135.049 5.6683 137.049 5.5653 -2.000793      7.943724  
1 1 1 16  -14 6  o 130.001 3.8327 163330.30  9611.75   169110.50  13613.62  157584.80  13572.62  132.230 5.3420 127.630 5.5196 4.600777       7.681394  
1 1 1 16  -14 7  o 179.235 4.9109 310436.59  16982.60  312998.81  24029.07  307879.59  24005.00  179.908 6.9290 178.426 6.9799 1.481476       9.835174  
1 1 1 16  -14 8  o 98.115  3.1742 93052.00   6006.56   82832.84   8452.42   103477.50  8537.33   92.498  4.7476 103.431 4.2833 -10.93355      6.394293  
1 1 1 16  -14 9  o 43.456  2.3369 18287.39   1953.96   18339.79   2766.76   18235.25   2759.88   43.454  3.3221 43.329  3.3236 0.1248703      4.699224  
1 1 1 16  -14 10 o 52.849  2.4403 27027.43   2483.91   25180.21   3517.01   28865.80   3508.57   50.939  3.5983 54.573  3.3451 -3.634144      4.913028  
1 1 1 16  -14 11 f 96.723  3.1496 90430.80   5875.28   92370.21   8319.30   88501.06   8298.54   97.706  4.4204 95.630  4.5061 2.076500       6.312288  
1 1 1 16  -14 12 o 45.603  1.9387 20117.33   1703.51   21546.96   2989.24   19429.73   2073.08   47.122  3.3057 44.793  2.4053 2.329552       4.088213  
1 1 1 16  -14 13 o 75.330  3.9453 54944.86   5719.51   54944.86   5719.51   0.0000     0.0000    75.330  3.9453 ?       ?      0.000000       3.945271  
1 1 1 16  -14 14 o 13.869  2.6704 1920.56    689.288   2344.05    1001.31   1539.14    950.291   15.277  3.4728 12.530  3.6834 2.747441       5.062435  
1 1 1 16  -14 15 o 69.779  2.6840 47086.59   3610.16   49048.78   5131.17   45163.13   5080.29   71.173  3.7463 68.280  3.8685 2.892265       5.385188  
1 1 1 16  -14 16 f 143.564 4.3310 199198.00  11994.11  214700.91  17926.77  186634.00  16138.32  148.983 6.2445 138.895 6.0308 10.08777       8.681323  
1 1 1 16  -14 17 o 63.737  2.5941 39291.55   3186.35   43225.68   4536.09   35459.46   4476.87   66.814  3.5280 60.476  3.8532 6.337368       5.224358  
1 1 1 16  -14 18 o 35.835  1.5502 12422.93   1070.30   12798.22   1514.36   12048.36   1512.92   36.342  2.1676 35.253  2.2337 1.088745       3.112539  
1 1 1 16  -14 19 o 66.567  2.6516 42855.50   3401.94   37790.61   4829.98   47841.83   4792.38   62.430  4.0276 70.300  3.5413 -7.870186      5.363109  
1 1 1 16  -14 20 o 31.611  2.3180 9700.94    1405.26   9308.17    1991.05   10090.80   1983.64   30.862  3.3968 32.164  3.2374 -1.302738      4.692448  
1 1 1 16  -14 21 o 27.474  3.2532 7390.64    1692.65   7390.64    1692.65   0.0000     0.0000    27.474  3.2532 ?       ?      0.000000       3.253249  
1 1 1 16  -13 0  o 67.851  2.6773 44523.33   3501.28   48704.15   4964.56   40386.03   4938.65   70.927  3.6366 64.549  3.9811 6.377975       5.392021  
1 1 1 16  -13 1  o 248.577 6.5255 597061.31  31298.57  587970.69  44282.02  606136.31  44243.74  246.586 9.3156 250.377 9.1656 -3.791122      13.06862  
1 1 1 16  -13 2  o 149.846 4.2641 216989.41  12326.99  202592.91  17445.21  231345.70  17420.81  144.713 6.2570 154.675 5.8425 -9.962708      8.560669  
1 1 1 16  -13 3  o 114.893 3.5237 127583.40  7809.21   131946.59  11060.16  123245.80  11027.68  116.793 4.9146 112.862 5.0725 3.930450       7.062794  
1 1 1 16  -13 4  o 30.032  2.2573 8757.92    1299.57   12226.92   1850.92   5385.06    1825.09   35.480  2.7221 23.256  4.2189 12.22365       5.020878  
1 1 1 16  -13 5  o 172.412 6.7329 287474.09  22375.09  0.0000     0.0000    287474.09  22375.09  ?       ?      172.412 6.7329 0.000000       6.732900  
1 1 1 16  -13 6  o 76.459  2.8042 56525.25   4133.68   58610.65   5865.28   54467.18   5826.71   77.811  3.9158 74.996  4.0379 2.814529       5.624789  
1 1 1 16  -13 7  o 87.935  2.9191 74747.96   4950.29   75103.12   6829.73   74354.85   7185.33   88.100  4.0248 87.648  4.2577 0.4518967      5.858940  
1 1 1 16  -13 8  o 28.865  2.2423 8093.94    1240.19   8040.85    1757.51   8146.60    1750.30   28.676  3.2297 28.870  3.1926 -0.1944351     4.541325  
1 1 1 16  -13 9  o 52.972  2.4446 27152.79   2494.05   25480.09   3529.17   28821.62   3525.07   51.243  3.5889 54.530  3.3637 -3.286469      4.918823  
1 1 1 16  -13 10 o 83.128  2.9057 66807.41   4657.52   66567.61   6589.94   67046.76   6583.51   82.927  4.1279 83.226  4.1088 -0.2995987     5.824195  
1 1 1 16  -13 11 o 8.5945  2.5584 721.175    456.117   988.365    655.788   470.800    634.818   10.108  3.0808 8.0910  3.0226 2.017435       4.315960  
1 1 1 16  -13 12 o 14.548  2.4046 2098.10    652.020   2259.89    930.627   1942.10    913.795   15.006  3.3012 13.907  3.4253 1.098603       4.757154  
1 1 1 16  -13 13 o 67.182  2.6426 43649.82   3421.90   42907.74   4853.44   44383.31   4825.28   66.552  3.7919 67.696  3.7050 -1.143135      5.301482  
1 1 1 16  -13 14 o 52.443  2.1482 26601.23   2171.02   23860.35   2744.12   31187.45   3549.65   49.626  2.8756 56.738  3.2531 -7.112274      4.341876  
1 1 1 16  -13 15 f 92.595  4.3709 82973.34   7793.90   82973.34   7793.90   0.0000     0.0000    92.595  4.3709 ?       ?      0.000000       4.370857  
1 1 1 16  -13 16 o 15.846  2.2296 2472.30    663.456   3560.61    1122.56   1888.08    822.476   18.945  3.1807 13.709  3.1698 5.235999       4.490543  
1 1 1 16  -13 17 o 98.730  3.1930 94221.52   6080.06   89245.67   8628.92   99127.83   8568.42   96.024  4.6671 101.225 4.3936 -5.200989      6.409784  
1 1 1 16  -13 18 o 20.395  2.3419 4069.27    905.676   3799.34    1251.67   4365.90    1312.10   19.548  3.4411 21.004  3.3470 -1.455147      4.800388  
1 1 1 16  -13 19 o 47.160  2.4000 21531.52   2178.64   20502.27   3093.35   22544.58   3068.91   45.945  3.5129 48.205  3.3168 -2.260700      4.831315  
1 1 1 16  -13 20 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 16  -13 21 o 50.694  2.4307 24872.06   2372.74   24774.39   3362.77   24968.90   3348.40   50.534  3.4668 50.735  3.4378 -0.2008896     4.882272  
1 1 1 16  -12 0  o 134.991 4.1072 176121.59  10694.95  176223.00  14553.26  176002.41  15769.77  134.977 5.5952 134.872 6.0700 0.1051636      8.255377  
1 1 1 16  -12 1  o 86.777  2.8210 72789.73   4721.37   60460.62   6672.88   85149.47   6681.17   79.007  4.3906 93.833  3.6942 -14.82560      5.738005  
1 1 1 16  -12 2  o 91.419  2.9581 80783.59   5215.68   68765.13   7372.75   92823.79   7379.42   84.266  4.5474 97.968  3.9082 -13.70197      5.996061  
1 1 1 16  -12 3  o 167.273 4.9501 270417.09  15973.34  281167.50  24195.38  262111.91  21266.43  170.482 7.3663 164.620 6.7033 5.861221       9.959789  
1 1 1 16  -12 4  o 33.867  2.2758 11125.42   1479.82   12607.04   2102.69   9671.37    2083.03   36.004  3.0528 31.455  3.4876 4.548918       4.634982  
1 1 1 16  -12 5  o 84.542  2.9425 69098.08   4796.74   72890.02   6805.18   65353.82   6762.26   86.787  4.0716 82.158  4.2767 4.629768       5.904947  
1 1 1 16  -12 6  o 21.853  1.6117 4636.20    675.396   4759.32    789.221   4299.31    1305.50   22.123  1.8646 20.838  3.3583 1.284986       3.841192  
1 1 1 16  -12 7  o 135.296 3.9471 176903.59  10302.26  160766.20  14587.78  192960.91  14551.48  128.898 5.8757 141.262 5.3436 -12.36349      7.942152  
1 1 1 16  -12 8  o 89.428  3.0270 77311.11   5220.28   78212.90   7392.28   76414.03   7372.94   89.898  4.2701 88.854  4.3095 1.044083       6.066817  
1 1 1 16  -12 9  o 82.822  2.9062 66317.27   4641.14   61862.05   6567.65   70761.41   6559.48   79.927  4.2704 85.512  3.9830 -5.585175      5.839534  
1 1 1 16  -12 10 f 47.145  1.9401 21498.01   1762.62   21376.48   2161.29   21739.37   3045.84   46.990  2.3895 47.330  3.3540 -0.3397102     4.118130  
1 1 1 16  -12 11 o 16.833  1.8034 2767.52    577.145   2517.67    686.071   3372.38    1067.46   15.985  2.2875 18.436  3.1086 -2.450547      3.859532  
1 1 1 16  -12 12 o 75.050  2.7622 54461.55   3996.60   49035.74   5660.31   59855.79   5643.82   71.142  4.1378 78.644  3.7266 -7.502586      5.568551  
1 1 1 16  -12 13 o 35.255  2.2703 12051.36   1537.48   10847.63   2201.84   13196.75   2147.82   33.337  3.4708 36.843  3.0458 -3.505962      4.617749  
1 1 1 16  -12 14 f 50.692  2.4181 24869.13   2360.36   28375.75   3355.42   21434.15   3320.96   54.113  3.2254 46.970  3.6908 7.143692       4.901559  
1 1 1 16  -12 15 o 40.692  2.3246 16040.96   1819.16   14774.74   2587.79   17278.04   2557.84   38.962  3.4757 42.182  3.1629 -3.220482      4.699404  
1 1 1 16  -12 16 o 96.472  3.1494 89963.34   5859.70   80839.13   8310.20   98985.79   8263.73   91.376  4.7253 101.159 4.2394 -9.783470      6.348297  
1 1 1 16  -12 17 o 136.903 3.9644 181128.70  10470.36  184164.30  14838.08  178118.20  14776.76  137.990 5.5795 135.699 5.6510 2.290710       7.941313  
1 1 1 16  -12 18 o 31.926  2.2668 9891.93    1388.56   11020.77   1999.81   8841.06    1929.53   33.640  3.1136 30.069  3.3813 3.570465       4.596461  
1 1 1 16  -12 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 16  -12 20 o 30.960  2.2551 9304.65    1339.09   8891.39    1899.04   9713.33    1888.52   30.163  3.3146 31.561  3.1401 -1.397301      4.565818  
1 1 1 16  -11 0  o 159.643 4.4834 246287.00  13808.78  246723.70  19535.90  245850.91  19521.23  159.721 6.3461 159.438 6.3527 0.2834778      8.979376  
1 1 1 16  -11 1  o 77.383  2.8296 57899.47   4221.56   54809.23   5981.88   60965.70   5958.57   75.227  4.1334 79.363  3.8996 -4.136452      5.682627  
1 1 1 16  -11 2  o 88.624  3.0190 75928.81   5159.56   86531.00   7310.38   65405.54   7283.12   94.579  4.0115 82.172  4.6079 12.40688       6.109399  
1 1 1 16  -11 3  f 81.252  2.8898 63829.41   4527.36   59319.33   6413.08   68310.27   6392.27   78.263  4.2591 84.016  3.9508 -5.753365      5.809356  
1 1 1 16  -11 4  o 192.949 7.4055 360016.09  27543.49  360016.09  27543.49  0.0000     0.0000    192.949 7.4055 ?       ?      0.000000       7.405508  
1 1 1 16  -11 5  o 39.580  2.3156 15178.77   1762.28   13346.61   2504.36   16975.89   2480.30   37.008  3.5474 41.815  3.0934 -4.806583      4.706695  
1 1 1 16  -11 6  o 55.008  2.1303 29262.24   2258.77   29019.53   2848.90   29673.07   3706.49   54.754  2.7026 55.325  3.4868 -0.5707550     4.411528  
1 1 1 16  -11 7  o 146.447 4.1849 207258.50  11823.67  199210.41  16745.54  215260.00  16696.96  143.506 6.0559 149.195 5.8061 -5.688705      8.389542  
1 1 1 16  -11 8  o 112.362 3.4688 122024.80  7518.01   119004.70  10647.41  125027.60  10616.81  110.903 4.9840 113.687 4.8468 -2.783287      6.952113  
1 1 1 16  -11 9  o 128.289 3.9239 159069.50  9710.10   157257.50  14259.47  160636.20  13259.33  127.484 5.8071 128.869 5.3393 -1.385231      7.888637  
1 1 1 16  -11 10 f 69.013  3.2429 46091.01   4309.99   46091.01   4309.99   0.0000     0.0000    69.013  3.2429 ?       ?      0.000000       3.242900  
1 1 1 16  -11 11 o 58.668  2.8194 33312.03   3184.97   33312.03   3184.97   0.0000     0.0000    58.668  2.8194 ?       ?      0.000000       2.819353  
1 1 1 16  -11 12 o 57.618  3.5509 32178.50   3931.96   32178.50   3931.96   0.0000     0.0000    57.618  3.5509 ?       ?      0.000000       3.550867  
1 1 1 16  -11 13 o 51.052  2.4095 25223.07   2368.90   22121.45   3359.32   28291.00   3341.02   47.723  3.6732 54.033  3.2164 -6.310024      4.882379  
1 1 1 16  -11 14 o 71.884  2.7145 49966.33   3761.62   47113.39   5335.25   52786.33   5304.35   69.738  3.9780 73.843  3.7317 -4.105019      5.454349  
1 1 1 16  -11 15 o 57.173  2.5000 31623.99   2753.65   27352.75   3907.05   35839.72   3881.58   53.085  3.8370 60.833  3.3166 -7.748154      5.071686  
1 1 1 16  -11 16 o 48.718  2.3967 22974.04   2248.06   25903.23   3196.95   20108.87   3161.82   51.694  3.2183 45.490  3.6291 6.203598       4.850591  
1 1 1 16  -11 17 o 56.305  2.4814 30672.10   2691.58   36067.24   3838.39   25452.80   3775.32   61.029  3.2687 51.197  3.8465 9.831631       5.047753  
1 1 1 16  -11 18 o 74.607  3.8924 53893.79   5588.89   0.0000     0.0000    53893.79   5588.89   ?       ?      74.607  3.8924 0.000000       3.892437  
1 1 1 16  -11 19 o 65.409  2.6146 41377.55   3296.01   42349.84   4677.02   40418.27   4645.65   66.123  3.6770 64.590  3.7404 1.533943       5.245101  
1 1 1 16  -11 20 o 50.103  2.4140 24296.07   2328.88   25502.30   3301.36   23101.22   3285.76   51.282  3.3519 48.786  3.5110 2.495831       4.854046  
1 1 1 16  -10 0  o 156.639 4.6843 237132.00  14154.41  228257.09  18969.74  248279.50  21260.23  153.615 6.4084 160.203 6.8879 -6.587219      9.408010  
1 1 1 16  -10 1  o 44.727  1.9027 19351.88   1639.72   20369.31   2914.33   18880.60   1983.45   45.809  3.3167 44.157  2.3342 1.651970       4.055728  
1 1 1 16  -10 2  o 129.646 3.8270 162440.59  9571.32   175264.00  13553.27  149682.80  13518.58  134.623 5.2230 124.377 5.6428 10.24637       7.689006  
1 1 1 16  -10 3  o 25.030  2.2548 6098.65    1078.27   7078.79    1532.33   5137.29    1517.57   26.909  2.9996 22.793  3.5643 4.115898       4.658483  
1 1 1 16  -10 4  o 85.358  2.8870 70435.08   4752.17   59579.48   6521.01   82729.27   6939.66   78.431  4.3219 92.479  3.8944 -14.04798      5.817656  
1 1 1 16  -10 5  o 82.592  4.1363 66032.63   6576.43   66032.63   6576.43   0.0000     0.0000    82.592  4.1363 ?       ?      0.000000       4.136274  
1 1 1 16  -10 6  f 54.094  2.0858 28297.50   2174.85   29018.63   2731.35   27048.20   3595.04   54.759  2.5902 52.807  3.5457 1.951599       4.391030  
1 1 1 16  -10 7  o 170.585 4.7209 281200.50  15537.42  263579.50  22001.38  298731.69  21945.21  165.073 6.9169 175.771 6.4760 -10.69798      9.475307  
1 1 1 16  -10 8  o 84.773  2.9458 69477.27   4815.45   69118.62   6829.42   69831.88   6790.90   84.501  4.1981 84.939  4.1525 -0.4381943     5.904842  
1 1 1 16  -10 9  o 168.659 7.5473 275223.59  24520.49  275223.59  24520.49  0.0000     0.0000    168.659 7.5473 ?       ?      0.000000       7.547314  
1 1 1 16  -10 10 o 65.862  2.3913 41941.26   3036.53   40876.91   3963.21   43454.21   4725.19   64.987  3.1674 66.983  3.6668 -1.996658      4.845372  
1 1 1 16  -10 11 o 75.294  2.6035 54807.40   3780.02   55509.06   5067.08   53926.93   5676.14   75.740  3.4734 74.627  3.9526 1.113312       5.261906  
1 1 1 16  -10 12 o 111.201 3.4370 119516.70  7372.08   110487.50  10441.48  128491.50  10409.98  106.848 5.0747 115.260 4.6865 -8.411751      6.907640  
1 1 1 16  -10 13 o 92.798  3.0768 83243.57   5506.35   80445.71   7803.84   86017.62   7770.56   91.167  4.4458 94.286  4.2787 -3.119377      6.170298  
1 1 1 16  -10 14 f 118.429 3.5796 135555.09  8177.67   134090.20  11586.68  137009.00  11543.39  117.731 5.1083 119.011 5.0338 -1.280022      7.171743  
1 1 1 16  -10 15 f 106.907 4.7547 110577.30  9792.00   110577.30  9792.00   0.0000     0.0000    106.907 4.7547 ?       ?      0.000000       4.754727  
1 1 1 16  -10 16 o 36.248  3.2444 12788.82   2247.18   12788.82   2247.18   0.0000     0.0000    36.248  3.2444 ?       ?      0.000000       3.244424  
1 1 1 16  -10 17 o 47.395  3.3274 21797.23   3026.23   0.0000     0.0000    21797.23   3026.23   ?       ?      47.395  3.3274 0.000000       3.327417  
1 1 1 16  -10 18 o 72.846  2.5509 51303.54   3583.17   50855.18   4790.63   51872.87   5398.35   72.491  3.4318 73.194  3.8324 -0.7034607     5.144345  
1 1 1 16  -10 19 o 45.878  2.3583 20377.70   2082.41   21123.87   2957.71   19644.23   2932.41   46.655  3.3040 44.976  3.4013 1.679420       4.741887  
1 1 1 16  -10 20 o 22.597  2.2637 4980.15    974.601   5194.25    1381.79   4768.21    1374.82   22.972  3.2015 21.972  3.3455 1.000708       4.630574  
1 1 1 16  -9  0  o 130.174 3.8511 163766.50  9670.68   151506.41  13673.25  176038.00  13679.58  125.132 5.6729 134.919 5.2602 -9.786697      7.736359  
1 1 1 16  -9  1  o 85.874  2.9805 71293.16   4935.38   73786.02   6985.90   68809.13   6973.48   87.316  4.1547 84.306  4.2973 3.010216       5.977343  
1 1 1 16  -9  2  o 81.235  4.1111 63884.52   6428.52   63884.52   6428.52   0.0000     0.0000    81.235  4.1111 ?       ?      0.000000       4.111053  
1 1 1 16  -9  3  f 208.013 5.5772 418112.31  22384.17  388917.41  31674.46  447239.09  31637.56  200.524 8.1965 215.079 7.6289 -14.55449      11.19749  
1 1 1 16  -9  4  o 173.694 4.7886 291542.19  16047.44  285710.91  22712.81  297354.69  22676.24  171.877 6.8564 175.356 6.7085 -3.478531      9.592368  
1 1 1 16  -9  5  o 29.717  1.5929 8551.98    910.839   7852.87    1795.28   8794.31    1056.98   28.321  3.3471 30.123  1.8255 -1.802795      3.812502  
1 1 1 16  -9  6  o 24.336  1.6194 5743.96    756.771   5544.44    878.300   6319.00    1491.07   23.885  1.9202 25.392  3.1052 -1.507132      3.650945  
1 1 1 16  -9  7  o 121.141 3.6449 141831.09  8517.37   148430.91  12075.51  135296.91  12015.47  123.880 5.0581 118.253 5.2746 5.626762       7.307972  
1 1 1 16  -9  8  o 44.641  3.3728 19352.56   2886.19   19352.56   2886.19   0.0000     0.0000    44.641  3.3728 ?       ?      0.000000       3.372762  
1 1 1 16  -9  9  o 121.988 3.6654 143821.20  8625.30   144542.50  12221.39  143105.50  12174.77  122.238 5.1889 121.628 5.1952 0.6105194      7.342633  
1 1 1 16  -9  10 f 136.550 3.9697 180197.41  10457.32  179249.30  14810.33  181140.00  14767.55  136.131 5.6458 136.850 5.5995 -0.7191772     7.951703  
1 1 1 16  -9  11 o 58.363  3.5881 33014.87   4024.63   33014.87   4024.63   0.0000     0.0000    58.363  3.5881 ?       ?      0.000000       3.588104  
1 1 1 16  -9  12 o 59.077  2.5219 33762.16   2870.63   36292.87   4077.58   31275.41   4042.02   61.209  3.4636 56.791  3.7057 4.418247       5.072362  
1 1 1 16  -9  13 o 98.725  3.1935 94211.62   6080.70   88175.46   8623.17   100181.70  8575.85   95.444  4.6927 101.764 4.3739 -6.319626      6.415005  
1 1 1 16  -9  14 f 106.450 3.3721 109529.00  6923.48   107306.30  9913.92   111645.20  9673.09   105.304 4.8883 107.426 4.6738 -2.121918      6.763095  
1 1 1 16  -9  15 f 121.232 5.1658 142174.70  12066.79  142174.70  12066.79  0.0000     0.0000    121.232 5.1658 ?       ?      0.000000       5.165847  
1 1 1 16  -9  16 o 83.365  4.1358 67272.50   6637.64   67272.50   6637.64   0.0000     0.0000    83.365  4.1358 ?       ?      0.000000       4.135776  
1 1 1 16  -9  17 o 45.199  1.8656 19760.86   1624.98   17468.13   2854.72   20859.83   1976.43   42.387  3.5191 46.426  2.2107 -4.039356      4.155898  
1 1 1 16  -9  18 o 100.439 3.2214 97509.80   6240.47   98513.22   8853.61   96519.09   8797.37   100.903 4.5552 99.874  4.5733 1.029411       6.454800  
1 1 1 16  -9  19 o 52.190  2.0573 26342.19   2069.51   26728.90   2595.16   25666.72   3429.85   52.550  2.5649 51.440  3.4730 1.110527       4.317447  
1 1 1 16  -9  20 o 69.465  2.6844 46663.73   3594.40   49945.48   5093.81   43409.07   5072.74   71.825  3.6846 66.933  3.9419 4.892586       5.395788  
1 1 1 16  -8  0  o 69.254  2.7075 46381.73   3614.13   40470.98   5109.31   52301.00   5112.99   64.609  4.1163 73.507  3.6128 -8.898529      5.476880  
1 1 1 16  -8  1  o 64.437  2.6328 40159.75   3269.35   39129.52   4626.66   41187.23   4620.46   63.545  3.7873 65.206  3.6841 -1.661118      5.283613  
1 1 1 16  -8  2  o 220.957 8.3289 472096.81  35476.84  472096.81  35476.84  0.0000     0.0000    220.957 8.3289 ?       ?      0.000000       8.328869  
1 1 1 16  -8  3  o 56.007  2.0979 30331.98   2265.08   32884.51   2854.64   25993.27   3721.74   58.302  2.5415 51.748  3.7495 6.554031       4.529693  
1 1 1 16  -8  4  o 34.513  2.2771 11551.95   1509.28   11154.40   2145.44   11941.44   2123.60   33.825  3.3274 35.023  3.1741 -1.198357      4.598583  
1 1 1 16  -8  5  o 60.625  2.5620 35553.12   2992.78   31610.79   4246.51   39443.60   4218.49   57.085  3.8749 63.820  3.4353 -6.735809      5.178491  
1 1 1 16  -8  6  o 101.794 3.2654 100159.40  6411.03   93016.09   9089.90   107229.70  9043.40   98.029  4.8162 105.286 4.4578 -7.256310      6.562587  
1 1 1 16  -8  7  o 55.634  3.5554 30008.77   3799.92   30008.77   3799.92   0.0000     0.0000    55.634  3.5554 ?       ?      0.000000       3.555366  
1 1 1 16  -8  8  o 54.481  2.4742 28719.99   2596.40   28806.67   3694.32   28635.40   3649.80   54.505  3.5286 54.344  3.4962 0.1608543      4.967356  
1 1 1 16  -8  9  o 191.185 5.1861 353203.81  19130.33  347360.00  27086.68  359019.81  27022.19  189.521 7.4149 192.686 7.2748 -3.164673      10.38768  
1 1 1 16  -8  10 o 102.600 3.2798 101751.40  6490.25   99829.50   9204.92   103651.40  9152.50   101.570 4.7055 103.505 4.5902 -1.935272      6.573570  
1 1 1 16  -8  11 o 74.563  2.7688 53758.68   3980.05   56876.67   5654.39   50696.85   5603.23   76.652  3.8319 72.347  4.0263 4.305542       5.558262  
1 1 1 16  -8  12 o 123.428 3.6956 147236.80  8799.16   138152.91  12477.38  156223.91  12410.67  119.491 5.4212 127.095 5.0665 -7.604599      7.420135  
1 1 1 16  -8  13 o 49.342  2.4083 23564.71   2287.96   18408.54   3252.87   28613.18   3218.72   43.487  3.9152 54.348  3.0793 -10.86172      4.981008  
1 1 1 16  -8  14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 16  -8  15 o 63.508  2.5835 39010.14   3161.97   45777.80   4503.67   32431.29   4440.40   68.770  3.4017 57.816  4.0016 10.95414       5.252063  
1 1 1 16  -8  16 o 80.337  2.8542 62399.91   4421.29   66174.45   6289.30   58712.08   6216.64   82.690  3.9498 77.866  4.1490 4.823441       5.728510  
1 1 1 16  -8  17 o 35.910  1.7130 12479.79   1184.56   12242.02   2228.62   12573.41   1398.45   35.454  3.2926 36.029  2.0180 -0.5748062     3.861767  
1 1 1 16  -8  18 o 38.207  2.2877 14146.34   1680.25   14290.81   2399.24   14007.28   2353.88   38.331  3.2724 37.949  3.2429 0.3824196      4.607044  
1 1 1 16  -8  19 o 32.978  2.2596 10550.68   1430.38   10422.12   2038.89   10675.26   2007.20   32.690  3.2736 33.097  3.1793 -0.4077377     4.563408  
1 1 1 16  -8  20 o 72.216  2.7314 50429.98   3802.48   54335.05   5395.62   46576.89   5359.60   74.920  3.7410 69.336  4.0199 5.584610       5.491309  
1 1 1 16  -7  0  o 94.926  3.0591 87100.98   5600.63   79878.13   7917.02   94336.47   7923.96   90.840  4.5272 98.754  4.1642 -7.914230      6.151105  
1 1 1 16  -7  1  o 262.069 7.4708 663717.81  37771.84  679867.88  59029.96  652520.69  49151.48  265.094 11.558 259.769 9.8152 5.324982       15.16343  
1 1 1 16  -7  2  o 126.082 3.8806 153643.91  9437.71   155960.59  13801.51  151609.00  12934.51  126.964 5.6429 125.188 5.3624 1.775032       7.784498  
1 1 1 16  -7  3  o 65.756  2.6432 41818.93   3349.68   38960.61   4755.36   44633.92   4719.18   63.400  3.9028 67.892  3.6123 -4.491673      5.317922  
1 1 1 16  -7  4  o 91.790  3.0768 81448.01   5446.35   86453.08   7727.24   76507.01   7677.62   94.526  4.2438 88.899  4.4865 5.627098       6.175586  
1 1 1 16  -7  5  o 154.448 6.1686 230705.59  18362.35  0.0000     0.0000    230705.59  18362.35  ?       ?      154.448 6.1686 0.000000       6.168648  
1 1 1 16  -7  6  o 41.410  2.3300 16610.45   1855.81   15894.82   2640.76   17308.73   2608.56   40.428  3.4142 42.215  3.2240 -1.787067      4.695868  
1 1 1 16  -7  7  o 60.726  2.5611 35671.72   2996.75   34377.52   4262.66   36936.45   4213.84   59.551  3.7251 61.746  3.5487 -2.195354      5.144899  
1 1 1 16  -7  8  o 135.993 4.1077 178742.20  10775.75  167305.50  15952.33  188340.30  14613.91  131.479 6.3009 139.554 5.4328 -8.074966      8.319665  
1 1 1 16  -7  9  f 60.952  2.5654 35937.77   3013.03   36123.81   4286.84   35756.14   4235.76   61.055  3.6524 60.744  3.6273 0.3111153      5.147534  
1 1 1 16  -7  10 o 185.632 5.0588 332989.00  18118.73  334713.41  25661.35  331274.81  25586.32  186.044 7.1556 185.084 7.1719 0.9601746      10.13104  
1 1 1 16  -7  11 o 65.015  2.6219 40882.37   3285.26   44031.20   4676.44   37814.06   4616.25   67.431  3.6042 62.460  3.8456 4.970741       5.270558  
1 1 1 16  -7  12 o 84.276  3.8857 68727.91   6307.14   68727.91   6307.14   0.0000     0.0000    84.276  3.8857 ?       ?      0.000000       3.885684  
1 1 1 16  -7  13 o 18.714  2.0957 3424.22    744.425   0.0000     0.0000    3424.22    744.425   ?       ?      18.714  2.0957 0.000000       2.095706  
1 1 1 16  -7  14 o 38.992  2.3034 14732.41   1726.77   15563.82   2472.89   13941.27   2412.27   40.018  3.2272 37.851  3.3341 2.166954       4.640139  
1 1 1 16  -7  15 o 74.697  2.7712 53951.69   3990.63   51862.52   5687.75   55977.22   5600.47   73.176  4.0405 76.043  3.8259 -2.867043      5.564460  
1 1 1 16  -7  16 o 57.184  2.2259 31623.40   2453.48   36200.69   4002.07   28867.24   3105.50   61.135  3.4032 54.597  2.9564 6.537766       4.507967  
1 1 1 16  -7  17 o 62.604  2.5800 37908.84   3112.55   36350.23   4445.24   39407.98   4359.62   61.239  3.7771 63.785  3.5532 -2.545971      5.185700  
1 1 1 16  -7  18 o 37.425  2.1130 13567.76   1521.00   13567.76   1521.00   0.0000     0.0000    37.425  2.1130 ?       ?      0.000000       2.113023  
1 1 1 16  -7  19 f 24.776  2.2550 5976.25    1067.13   5731.63    1528.44   6208.90    1490.58   24.130  3.3718 25.163  3.1351 -1.033037      4.604148  
1 1 1 16  -6  0  o 59.256  2.5564 33968.45   2918.58   29167.16   4136.34   38728.89   4118.71   54.819  3.9332 63.241  3.3847 -8.421539      5.189077  
1 1 1 16  -6  1  o 77.876  2.8477 58638.73   4275.51   59252.89   6051.83   58026.74   6041.17   78.232  4.0191 77.414  4.0550 0.8177032      5.709315  
1 1 1 16  -6  2  o 57.158  3.6004 31671.40   3954.00   31671.40   3954.00   0.0000     0.0000    57.158  3.6004 ?       ?      0.000000       3.600355  
1 1 1 16  -6  3  o 56.799  2.5178 31212.32   2754.87   30093.92   3915.84   32308.30   3876.41   55.706  3.6602 57.738  3.4928 -2.032043      5.059307  
1 1 1 16  -6  4  o 81.104  2.6478 63583.50   4141.62   59440.04   5854.69   67733.91   5859.59   78.362  3.8808 83.675  3.6348 -5.312225      5.317169  
1 1 1 16  -6  5  o 70.075  2.7057 47487.04   3654.77   49032.23   5196.01   45974.00   5141.67   71.158  3.7948 68.892  3.8803 2.266144       5.427458  
1 1 1 16  -6  6  o 77.124  2.6580 57503.42   3952.98   57127.16   5321.16   57966.77   5905.04   76.833  3.5961 77.379  3.9648 -0.5457764     5.352757  
1 1 1 16  -6  7  o 155.545 4.3844 233805.30  13157.07  233719.80  18647.03  233890.09  18567.04  155.453 6.2238 155.511 6.1947 -0.5787659E-01 8.781269  
1 1 1 16  -6  8  o 108.989 3.4055 114811.70  7159.09   114110.80  10163.29  115502.00  10086.11  108.600 4.8582 109.264 4.7915 -0.6642685     6.823552  
1 1 1 16  -6  9  o 73.422  3.9353 52203.38   5559.59   52203.38   5559.59   0.0000     0.0000    73.422  3.9353 ?       ?      0.000000       3.935283  
1 1 1 16  -6  10 f 45.262  2.3690 19836.29   2063.53   21719.83   2944.06   18017.33   2893.14   47.316  3.2414 43.053  3.5101 4.263058       4.777803  
1 1 1 16  -6  11 o 151.267 6.0992 221305.50  17781.06  221305.50  17781.06  0.0000     0.0000    151.267 6.0992 ?       ?      0.000000       6.099244  
1 1 1 16  -6  12 o 91.937  4.3400 81799.68   7683.97   0.0000     0.0000    81799.68   7683.97   ?       ?      91.937  4.3400 0.000000       4.340012  
1 1 1 16  -6  13 o 97.744  3.1921 92350.85   6017.41   87312.54   8568.22   97254.30   8452.76   94.975  4.6859 100.263 4.3760 -5.287880      6.411465  
1 1 1 16  -6  14 o 78.855  2.8497 60120.95   4332.58   57154.14   6184.27   62980.71   6071.67   76.821  4.1843 80.667  3.9091 -3.845619      5.726205  
1 1 1 16  -6  15 f 64.337  2.6156 40035.48   3243.14   38024.30   4639.55   41957.23   4535.22   62.634  3.8543 65.821  3.5813 -3.186592      5.261331  
1 1 1 16  -6  16 o 67.337  2.6562 43851.84   3447.46   44091.31   4933.82   43623.37   4819.11   67.466  3.8021 67.110  3.7330 0.3562317      5.328390  
1 1 1 16  -6  17 o 45.943  2.3727 20435.73   2098.02   20245.62   3014.78   20614.26   2921.50   45.660  3.4443 46.086  3.3044 -0.4264107     4.773140  
1 1 1 16  -6  18 o 36.803  2.2940 13129.22   1622.29   12560.66   2332.83   13661.67   2257.54   35.906  3.4050 37.482  3.1478 -1.576668      4.637067  
1 1 1 16  -6  19 o 59.347  2.5470 34071.99   2912.34   35173.92   4164.80   33017.57   4074.03   60.247  3.5959 58.362  3.6326 1.885021       5.111398  
1 1 1 16  -5  0  o 138.490 4.0224 185353.80  10746.69  183776.91  15221.73  186921.00  15174.61  137.839 5.7308 139.017 5.6641 -1.178879      8.057502  
1 1 1 16  -5  1  o 159.553 4.4827 246009.20  13798.85  257081.59  19526.11  234963.00  19502.94  163.050 6.2124 155.856 6.4938 7.194031       8.986862  
1 1 1 16  -5  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 16  -5  3  o 67.379  2.6772 43906.88   3476.77   39374.89   4939.57   48356.57   4894.52   63.730  4.0342 70.675  3.5979 -6.945370      5.405469  
1 1 1 16  -5  4  o 144.122 4.1424 200733.30  11517.45  199208.00  16331.29  202242.59  16245.33  143.511 5.9052 144.605 5.8292 -1.093857      8.297605  
1 1 1 16  -5  5  f 77.145  2.6849 57536.09   3993.93   62939.19   6006.91   53254.89   5347.03   80.642  3.8684 74.170  3.7451 6.472282       5.384245  
1 1 1 16  -5  6  o 65.857  2.6437 41947.80   3355.51   42208.80   4777.97   41693.80   4713.51   66.008  3.7637 65.604  3.7358 0.4036484      5.303002  
1 1 1 16  -5  7  o 83.750  2.9337 67811.76   4737.69   68608.94   6739.14   67032.78   6661.75   84.190  4.1578 83.215  4.1585 0.9750900      5.880468  
1 1 1 16  -5  8  o 8.4979  2.2931 720.608    384.970   610.344    617.911   790.558    492.159   8.5345  3.0112 8.9860  2.6532 -0.4515915     4.013326  
1 1 1 16  -5  9  o 94.206  3.0881 85787.27   5610.73   77769.25   7845.81   94179.49   8026.81   89.628  4.5476 98.669  4.2222 -9.040649      6.205457  
1 1 1 16  -5  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 16  -5  11 o 170.116 4.7134 279655.50  15470.06  277089.19  21935.11  282195.31  21821.29  169.265 6.7237 170.824 6.6272 -1.558685      9.440713  
1 1 1 16  -5  12 o 151.915 4.3114 223022.20  12635.98  218722.80  17937.65  227257.30  17803.05  150.376 6.1899 153.294 6.0254 -2.917175      8.638342  
1 1 1 16  -5  13 o 55.911  2.5059 30245.85   2698.93   28810.92   3868.65   31606.42   3767.09   54.498  3.6977 57.109  3.4315 -2.610996      5.044568  
1 1 1 16  -5  14 o 105.095 3.3463 106759.90  6783.07   100598.20  9694.86   112668.60  9493.73   101.950 4.9388 107.923 4.5654 -5.973068      6.725632  
1 1 1 16  -5  15 o 124.049 3.7009 148721.00  8856.18   159301.30  12611.21  138426.80  12439.62  128.342 5.0983 119.610 5.3992 8.731392       7.425903  
1 1 1 16  -5  16 o 63.155  2.3307 38566.07   2837.72   37835.60   3698.32   39611.84   4425.04   62.521  3.0724 63.948  3.5976 -1.426815      4.731028  
1 1 1 16  -5  17 o 44.390  2.3638 19080.53   2019.03   18875.93   2912.15   19269.90   2801.74   44.079  3.4484 44.552  3.2793 -0.4731827     4.758759  
1 1 1 16  -5  18 o 79.324  2.8483 60837.55   4356.22   69050.72   6239.13   53025.10   6085.02   84.477  3.8343 73.980  4.2773 10.49645       5.744357  
1 1 1 16  -4  0  o 206.291 5.5309 411218.31  22014.91  433422.59  31170.43  389118.09  31097.27  211.726 7.6357 200.582 8.0442 11.14377       11.09115  
1 1 1 16  -4  1  o 149.528 4.2655 216072.20  12304.87  208187.59  17419.84  223924.20  17383.65  146.705 6.1622 152.167 5.9268 -5.462402      8.549863  
1 1 1 16  -4  2  o 146.413 4.1966 207165.20  11853.95  219570.80  16780.34  194807.70  16747.73  150.684 5.7771 141.905 6.1256 8.779068       8.420097  
1 1 1 16  -4  3  f 129.801 4.1316 162852.59  10343.72  149163.91  14629.11  176538.00  14627.34  124.138 6.1210 135.096 5.6188 -10.95847      8.308886  
1 1 1 16  -4  4  o 230.092 6.0963 511572.59  27065.42  502018.50  38330.03  521073.19  38222.77  227.846 8.7271 232.143 8.5404 -4.296982      12.21069  
1 1 1 16  -4  5  o 157.826 4.4393 240712.59  13517.46  243869.30  19174.46  237593.80  19059.21  158.796 6.2648 156.735 6.3095 2.061478       8.891439  
1 1 1 16  -4  6  o 71.089  2.7292 48870.69   3739.89   48356.06   5329.23   49370.08   5249.67   70.657  3.9209 71.402  3.8210 -0.7446747     5.474776  
1 1 1 16  -4  7  f 6.5765  2.2647 377.327    348.366   296.564    508.414   448.804    478.293   6.9387  2.6781 7.4084  2.6457 -0.4697094     3.764579  
1 1 1 16  -4  8  o 144.035 5.8843 200658.91  16333.27  200658.91  16333.27  0.0000     0.0000    144.035 5.8843 ?       ?      0.000000       5.884255  
1 1 1 16  -4  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 16  -4  10 o 50.242  2.4394 24432.11   2359.83   24308.08   3367.33   24551.82   3308.08   50.051  3.5059 50.308  3.4254 -0.2570801     4.901468  
1 1 1 16  -4  11 o 118.005 3.5933 134587.30  8179.33   135442.20  11625.93  133749.50  11509.58  118.324 5.0997 117.582 5.0806 0.7422638      7.198572  
1 1 1 16  -4  12 o 49.909  2.4389 24109.42   2343.61   20960.45   3357.10   27102.97   3273.22   46.438  3.7760 52.882  3.2204 -6.444057      4.962711  
1 1 1 16  -4  13 o 69.582  2.4777 46810.16   3324.12   42219.07   5159.53   50068.18   4346.40   65.998  4.0678 71.940  3.1360 -5.941681      5.136327  
1 1 1 16  -4  14 o 106.986 3.3538 110632.60  6920.82   125029.60  9876.12   96740.83   9701.27   113.701 4.5066 99.966  5.0414 13.73508       6.762043  
1 1 1 16  -4  15 o 90.274  3.0556 78780.90   5319.45   78236.64   7611.14   79300.59   7437.53   89.906  4.3970 90.522  4.2664 -0.6169510     6.126650  
1 1 1 16  -4  16 o 80.205  2.8727 62196.13   4442.38   63465.40   6371.05   60995.07   6197.48   80.968  4.0876 79.375  4.0565 1.593948       5.758787  
1 1 1 16  -4  17 o 46.731  2.3801 21141.58   2140.90   26410.34   3097.85   16324.49   2962.09   52.207  3.0863 40.942  3.7893 11.26521       4.887135  
1 1 1 16  -4  18 o 38.173  2.3175 14122.30   1700.43   14595.06   2461.14   13690.50   2352.09   38.736  3.3220 37.511  3.2799 1.224972       4.668350  
1 1 1 16  -3  0  o 137.394 6.1742 182646.00  16340.52  0.0000     0.0000    182646.00  16340.52  ?       ?      137.394 6.1742 0.000000       6.174191  
1 1 1 16  -3  1  o 234.191 6.1891 529960.19  27967.26  535924.31  39581.63  524014.09  39521.78  235.426 8.7209 232.788 8.8070 2.637573       12.39427  
1 1 1 16  -3  2  o 69.897  2.7209 47247.28   3665.89   50201.16   5199.29   44327.12   5169.53   72.006  3.7519 67.637  3.9752 4.368660       5.466107  
1 1 1 16  -3  3  f 88.940  3.0428 76472.07   5218.64   75965.34   7406.10   76971.80   7354.71   88.590  4.3421 89.180  4.2829 -0.5892029     6.098949  
1 1 1 16  -3  4  o 191.869 5.2051 355735.69  19268.93  364422.91  27306.00  347118.91  27195.10  194.132 7.2963 189.454 7.4474 4.677612       10.42594  
1 1 1 16  -3  5  o 117.564 3.6624 133588.59  8304.98   139132.09  11533.75  127619.60  11968.33  119.933 4.9906 114.836 5.4119 5.097115       7.361712  
1 1 1 16  -3  6  o 39.964  2.3324 15474.45   1792.31   14578.16   2565.63   16328.81   2504.89   38.700  3.4696 40.998  3.1887 -2.298294      4.712334  
1 1 1 16  -3  7  o 22.386  1.9881 4877.35    850.579   4877.35    850.579   0.0000     0.0000    22.386  1.9881 ?       ?      0.000000       1.988082  
1 1 1 16  -3  8  o 64.577  3.6952 40399.62   4589.10   0.0000     0.0000    40399.62   4589.10   ?       ?      64.577  3.6952 0.000000       3.695179  
1 1 1 16  -3  9  o 62.135  2.6026 37345.42   3116.11   34113.79   4453.89   40444.06   4361.27   59.309  3.9104 64.623  3.5077 -5.313873      5.253098  
1 1 1 16  -3  10 o 88.541  3.0286 75787.40   5171.07   78007.73   7369.42   73633.80   7257.86   89.780  4.2625 87.218  4.3224 2.562103       6.070621  
1 1 1 16  -3  11 o 9.1963  2.5958 837.783    481.036   760.769    674.611   917.445    686.110   9.2631  3.1526 9.8842  3.1723 -0.6211510     4.472437  
1 1 1 16  -3  12 o 49.368  2.4345 23590.64   2313.86   20847.59   3318.47   26186.16   3228.00   46.314  3.7420 51.975  3.2319 -5.661129      4.944478  
1 1 1 16  -3  13 o 111.107 3.4435 119316.90  7379.92   127735.20  10526.42  111179.30  10349.39  114.917 4.7534 107.186 5.0136 7.731140       6.908793  
1 1 1 16  -3  14 o 54.608  2.4926 28854.22   2621.76   27869.39   3775.07   29771.79   3643.87   53.598  3.6692 55.421  3.4212 -1.823292      5.016754  
1 1 1 16  -3  15 o 89.422  3.0327 77302.17   5229.62   82382.26   7491.89   72474.63   7303.30   92.271  4.2155 86.524  4.3850 5.746880       6.082649  
1 1 1 16  -3  16 o 60.144  2.5506 34991.41   2955.82   41895.36   4269.91   28638.85   4095.85   65.783  3.3723 54.318  3.9311 11.46496       5.179424  
1 1 1 16  -3  17 o 95.768  3.1395 88655.96   5798.61   100134.60  8311.13   77768.90   8094.13   101.746 4.2390 89.621  4.6930 12.12486       6.324033  
1 1 1 16  -2  0  o 97.481  3.1862 91855.72   5990.15   97085.03   8514.19   86730.33   8429.16   100.174 4.4119 94.660  4.6249 5.513802       6.391758  
1 1 1 16  -2  1  o 98.435  3.1922 93660.24   6060.22   97263.82   8656.23   90196.07   8487.17   100.263 4.4818 96.540  4.5652 3.723015       6.397466  
1 1 1 16  -2  2  o 101.553 3.2719 99686.77   6408.56   104149.60  9104.16   95303.63   9022.53   103.755 4.5547 99.235  4.7215 4.520668       6.560337  
1 1 1 16  -2  3  o 142.345 4.1129 195815.91  11294.52  195620.20  16004.23  196010.09  15941.67  142.214 5.8397 142.357 5.8109 -0.1430969     8.238196  
1 1 1 16  -2  4  o 51.836  2.4636 26004.42   2459.16   23964.89   3511.12   27968.27   3445.35   49.682  3.6857 53.715  3.3378 -4.033417      4.972474  
1 1 1 16  -2  5  o 87.127  3.0209 73388.29   5075.29   62913.64   7224.13   83597.08   7131.86   80.584  4.6619 92.960  3.9818 -12.37666      6.130958  
1 1 1 16  -2  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 16  -2  7  o 60.565  2.5918 35484.78   3024.42   32241.66   4327.63   38580.95   4228.44   57.652  3.9101 63.114  3.4827 -5.462379      5.236185  
1 1 1 16  -2  8  o 54.569  2.5022 28814.35   2629.90   27956.18   3775.69   29623.05   3665.25   53.682  3.6639 55.280  3.4504 -1.598190      5.032892  
1 1 1 16  -2  9  o 70.131  2.7226 47564.17   3680.45   48795.22   5270.38   46392.41   5141.88   70.982  3.8592 69.207  3.8625 1.775215       5.460102  
1 1 1 16  -2  10 o 78.016  2.8485 58849.39   4284.49   62851.18   6126.17   55017.95   5994.35   80.582  3.9486 75.370  4.1341 5.211372       5.716849  
1 1 1 16  -2  11 o 50.010  3.5446 24270.86   3401.20   24270.86   3401.20   0.0000     0.0000    50.010  3.5446 ?       ?      0.000000       3.544631  
1 1 1 16  -2  12 o 105.398 3.3336 107374.30  6776.88   117953.40  9676.49   97190.41   9494.03   110.430 4.5471 100.205 4.9211 10.22527       6.700225  
1 1 1 16  -2  13 o 72.930  2.7600 51432.26   3880.21   52249.39   5572.51   50663.18   5406.16   73.454  3.9427 72.330  3.8845 1.123688       5.534850  
1 1 1 16  -2  14 o 71.862  2.7421 49938.08   3798.58   50418.11   5462.63   49488.63   5285.76   72.152  3.9352 71.487  3.8428 0.6651382      5.500305  
1 1 1 16  -2  15 o 44.954  2.3762 19567.89   2055.54   20399.68   2977.42   18810.42   2841.29   45.838  3.3874 44.008  3.3688 1.830475       4.777312  
1 1 1 16  -2  16 o 62.411  2.5859 37676.00   3109.97   42831.29   4493.92   32937.84   4308.28   66.508  3.5112 58.278  3.8496 8.230686       5.210370  
1 1 1 16  -2  17 o 19.397  2.3085 3684.29    847.785   4790.98    1245.58   2729.10    1157.19   22.073  2.9996 16.485  3.7231 5.587404       4.781127  
1 1 1 16  -1  0  o 154.816 4.3680 231620.30  13046.40  241727.20  18501.67  221624.59  18399.54  158.104 6.0708 151.367 6.3081 6.736649       8.754803  
1 1 1 16  -1  1  o 191.590 7.3584 354966.81  27175.64  0.0000     0.0000    354966.81  27175.64  ?       ?      191.590 7.3584 0.000000       7.358415  
1 1 1 16  -1  2  o 133.282 3.9209 171678.70  10081.26  173357.80  14283.90  170012.30  14230.34  133.875 5.5367 132.574 5.5705 1.301712       7.854075  
1 1 1 16  -1  3  o 115.039 3.5456 127910.00  7867.69   129965.60  11158.16  125877.60  11095.30  115.907 4.9966 114.064 5.0494 1.843262       7.103662  
1 1 1 16  -1  4  o 159.598 6.3752 246345.50  19610.03  246345.50  19610.03  0.0000     0.0000    159.598 6.3752 ?       ?      0.000000       6.375248  
1 1 1 16  -1  5  o 58.647  3.5997 33336.51   4057.29   0.0000     0.0000    33336.51   4057.29   ?       ?      58.647  3.5997 0.000000       3.599653  
1 1 1 16  -1  6  o 90.579  3.0788 79314.32   5377.77   76184.63   7667.55   82344.41   7544.56   88.711  4.4902 92.248  4.2463 -3.536980      6.180044  
1 1 1 16  -1  7  o 30.342  2.3057 8940.84    1340.91   8434.73    1922.03   9420.76    1871.64   29.353  3.4569 31.075  3.1628 -1.722019      4.685448  
1 1 1 16  -1  8  o 15.518  2.4383 2381.60    706.628   2775.49    1023.79   2023.24    976.532   16.662  3.2984 14.199  3.5664 2.463007       4.857835  
1 1 1 16  -1  9  o 14.474  2.4808 2080.28    668.500   2309.64    969.458   1872.35    923.052   15.167  3.3947 13.665  3.4868 1.502011       4.866366  
1 1 1 16  -1  10 o 119.467 3.6273 137942.00  8359.08   145579.09  11917.07  130545.10  11728.23  122.683 5.0406 116.155 5.2419 6.527527       7.272184  
1 1 1 16  -1  11 o 89.446  3.0435 77342.73   5249.56   85368.39   7516.95   69702.12   7334.41   93.934  4.1540 84.843  4.4923 9.091515       6.118529  
1 1 1 16  -1  12 f 95.195  3.1358 87599.84   5757.04   100590.20  8250.35   75272.04   8037.20   101.979 4.1982 88.164  4.7379 13.81499       6.330257  
1 1 1 16  -1  13 o 92.537  3.0948 82777.65   5522.90   89111.23   7925.74   76799.30   7700.27   95.970  4.2872 89.069  4.4911 6.900383       6.208872  
1 1 1 16  -1  14 o 30.741  2.2678 9174.58    1336.86   11501.88   1951.71   7117.51    1834.91   34.385  2.9681 26.908  3.6231 7.477703       4.683650  
1 1 1 16  -1  15 o 95.952  3.1542 88996.42   5836.93   96004.65   8383.97   82404.46   8131.17   99.616  4.3687 92.266  4.5776 7.349991       6.327701  
1 1 1 16  -1  16 o 28.336  2.2521 7802.13    1222.29   10144.28   1790.52   5758.19    1672.66   32.282  2.9030 24.141  3.7060 8.141264       4.707634  
1 1 1 16  0   0  o 140.331 4.0649 190314.41  11004.59  178917.50  15608.64  201578.50  15517.45  135.991 5.9577 144.377 5.5758 -8.386185      8.159922  
1 1 1 16  0   1  o 124.394 3.7274 149550.80  8944.30   152147.50  12688.60  146986.20  12610.08  125.416 5.2504 123.264 5.3097 2.151924       7.467260  
1 1 1 16  0   2  o 71.849  2.7728 49921.17   3840.13   41118.18   5432.80   58711.00   5428.74   65.111  4.3455 77.892  3.6188 -12.78114      5.654977  
1 1 1 16  0   3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 16  0   4  o 99.264  4.5661 95345.39   8729.71   0.0000     0.0000    95345.39   8729.71   ?       ?      99.264  4.5661 0.000000       4.566082  
1 1 1 16  0   5  f 68.120  2.7010 44877.30   3546.24   43715.72   5064.42   45994.74   4967.27   67.171  3.9211 68.915  3.7464 -1.744186      5.423155  
1 1 1 16  0   6  o 36.847  2.3348 13162.73   1652.86   12699.20   2367.51   13603.46   2308.58   36.102  3.4372 37.395  3.2283 -1.293110      4.715499  
1 1 1 16  0   7  o 65.851  2.6669 41940.80   3384.50   40688.97   4848.18   43130.81   4726.93   64.797  3.8922 66.732  3.6822 -1.934723      5.357965  
1 1 1 16  0   8  o 33.317  2.3032 10769.80   1472.85   10159.96   2128.35   11330.22   2040.28   32.251  3.4718 34.111  3.1321 -1.860050      4.675842  
1 1 1 16  0   9  o 58.071  2.5594 32626.06   2863.21   30355.02   4119.10   34749.23   3982.74   55.937  3.8363 59.889  3.4582 -3.952740      5.164934  
1 1 1 16  0   10 f 34.338  2.3081 11436.57   1521.70   13675.30   2201.13   9387.09    2106.04   37.508  3.0654 30.972  3.5872 6.535639       4.718607  
1 1 1 16  0   11 o 103.394 3.3091 103331.00  6598.84   109615.40  9443.14   97333.45   9225.02   106.446 4.6045 100.286 4.7769 6.160454       6.634814  
1 1 1 16  0   12 o 13.937  2.5629 1935.28    664.413   1249.88    992.532   2491.81    894.362   11.642  3.8216 15.798  3.0419 -4.155310      4.884378  
1 1 1 16  0   13 o 65.203  2.6276 41118.34   3301.92   50915.00   4782.60   32195.65   4564.28   72.534  3.4239 57.595  4.1310 14.93871       5.365449  
1 1 1 16  0   14 o 69.413  2.7146 46595.95   3631.93   47011.65   5255.95   46216.06   5024.51   69.665  3.9225 69.079  3.7807 0.5859680      5.447935  
1 1 1 16  0   15 o 53.359  2.5159 27553.66   2585.24   23710.40   3743.71   31057.01   3574.33   49.395  3.9577 56.618  3.2831 -7.222881      5.142143  
1 1 1 16  0   16 o 37.051  2.3886 13310.52   1699.98   12106.18   2502.87   14341.96   2316.24   35.210  3.7378 38.410  3.1502 -3.200027      4.888220  
1 1 1 16  1   0  o 78.480  2.8518 59551.58   4315.01   53699.77   6136.90   65273.46   6068.38   74.451  4.2864 82.129  3.8366 -7.678207      5.752635  
1 1 1 16  1   1  o 103.089 4.6962 102830.40  9324.89   102830.40  9324.89   0.0000     0.0000    103.089 4.6962 ?       ?      0.000000       4.696186  
1 1 1 16  1   2  o 107.573 4.8119 111963.50  9971.26   0.0000     0.0000    111963.50  9971.26   ?       ?      107.573 4.8119 0.000000       4.811903  
1 1 1 16  1   3  o 112.629 3.5535 122610.60  7719.44   124581.10  10781.47  120537.90  11057.65  113.479 4.9314 111.609 5.1440 1.869766       7.125971  
1 1 1 16  1   4  o 79.050  2.8848 60420.09   4396.67   54013.73   6257.34   66667.18   6179.06   74.664  4.3585 83.001  3.8655 -8.337074      5.825678  
1 1 1 16  1   5  o 125.555 3.7612 152354.41  9109.52   150210.00  12952.79  154453.09  12813.93  124.607 5.3954 126.364 5.2624 -1.756516      7.536753  
1 1 1 16  1   6  o 62.982  2.6256 38369.71   3186.56   37366.77   4560.85   39326.21   4453.99   62.090  3.8221 63.714  3.6349 -1.624111      5.274558  
1 1 1 16  1   7  o 62.891  2.6288 38259.64   3185.87   34464.55   4566.60   41858.19   4446.78   59.610  3.9898 65.746  3.5150 -6.136642      5.317346  
1 1 1 16  1   8  o 156.522 4.4149 236753.80  13331.83  242833.09  18961.52  230810.30  18748.40  158.460 6.2082 154.478 6.2977 3.982330       8.843180  
1 1 1 16  1   9  o 61.234  2.6022 36272.18   3070.21   36395.47   4422.12   36157.45   4265.95   61.279  3.7547 61.085  3.6326 0.1940765      5.224370  
1 1 1 16  1   10 o 73.827  2.7887 52704.30   3968.86   54970.71   5700.82   50572.65   5528.76   75.349  3.9313 72.261  3.9772 3.088120       5.592237  
1 1 1 16  1   11 o 91.206  3.0912 80416.01   5436.89   79995.09   7798.22   80814.14   7584.11   90.910  4.4553 91.382  4.3096 -0.4723129     6.198608  
1 1 1 16  1   12 o 22.616  2.3054 4990.09    992.836   4170.92    1449.10   5714.82    1363.02   20.455  3.8085 24.144  2.9869 -3.689095      4.840042  
1 1 1 16  1   13 o 77.391  2.8358 57911.84   4231.18   62969.77   6115.50   53267.33   5860.25   80.658  3.9379 74.159  4.1079 6.499077       5.690536  
1 1 1 16  1   14 o 87.815  3.0258 74550.85   5123.69   75985.47   7381.68   73217.08   7117.52   88.603  4.3271 86.974  4.2504 1.629150       6.065404  
1 1 1 16  1   15 o 52.095  2.5093 26266.09   2517.10   25081.71   3685.19   27301.86   3446.25   50.825  3.7816 53.066  3.3804 -2.240768      5.072206  
1 1 1 16  2   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 16  2   1  o 42.471  3.3948 17528.94   2761.25   0.0000     0.0000    17528.94   2761.25   ?       ?      42.471  3.3948 0.000000       3.394763  
1 1 1 16  2   2  o 44.399  2.4151 19090.67   2063.00   18824.75   2912.74   19358.34   2922.32   44.018  3.4541 44.644  3.4154 -0.6262550     4.857516  
1 1 1 16  2   3  o 35.768  2.3542 12406.96   1617.10   10624.16   2280.16   14211.09   2293.76   32.970  3.6418 38.235  3.1339 -5.265247      4.804536  
1 1 1 16  2   4  o 121.757 3.6788 143279.91  8640.39   148054.80  12265.69  138576.50  12173.54  123.719 5.1449 119.680 5.2800 4.038605       7.372125  
1 1 1 16  2   5  o 91.012  3.0913 80075.70   5425.44   73030.46   7731.19   86911.82   7615.57   86.843  4.6265 94.781  4.1708 -7.937218      6.228939  
1 1 1 16  2   6  o 67.578  2.6973 44167.59   3513.11   40252.66   5024.76   47911.36   4913.69   64.437  4.0584 70.346  3.6292 -5.909088      5.444423  
1 1 1 16  2   7  o 107.134 3.3972 110941.70  7019.88   105149.80  10009.27  116548.50  9847.90   104.234 4.9869 109.765 4.6563 -5.531181      6.822726  
1 1 1 16  2   8  o 83.358  2.9486 67179.70   4739.31   66578.66   6790.04   67750.67   6618.07   82.927  4.2540 83.663  4.1086 -0.7358856     5.914187  
1 1 1 16  2   9  o 44.869  2.3975 19495.64   2069.96   19214.58   2987.54   19755.14   2870.68   44.470  3.5071 45.110  3.3185 -0.6392975     4.828211  
1 1 1 16  2   10 o 41.912  2.3721 17016.03   1912.13   18589.60   2773.97   15591.45   2639.38   43.752  3.3075 40.035  3.4473 3.717026       4.777400  
1 1 1 16  2   11 o 45.930  2.4065 20425.75   2127.11   22192.05   3076.24   18807.53   2944.47   47.823  3.3521 43.995  3.4943 3.828037       4.842155  
1 1 1 16  2   12 o 56.897  2.5361 31321.77   2779.74   30669.45   4031.75   31912.82   3837.72   56.234  3.7336 57.383  3.4794 -1.149475      5.103547  
1 1 1 16  2   13 o 110.785 3.4394 118626.20  7349.57   131058.60  10554.82  106924.30  10240.06  116.407 4.7048 105.108 5.0596 11.29887       6.908992  
1 1 1 16  2   14 o 22.459  2.4146 4926.98    1030.89   6807.86    1519.61   3323.37    1403.14   26.378  3.0385 18.192  4.0931 8.185812       5.097605  
1 1 1 16  3   0  o 63.002  2.6229 38394.36   3184.32   33545.95   4522.69   43160.57   4484.19   58.805  4.0064 66.765  3.4899 -7.960320      5.313247  
1 1 1 16  3   1  o 54.971  2.5209 29239.74   2669.08   25044.87   3786.23   33383.70   3763.18   50.780  3.8905 58.704  3.3331 -7.924587      5.123046  
1 1 1 16  3   2  o 39.000  2.3776 14741.63   1782.28   12639.03   2513.21   16868.89   2527.90   35.993  3.6668 41.677  3.1644 -5.684139      4.843427  
1 1 1 16  3   3  o 121.598 3.6801 142906.00  8632.09   149268.41  12223.00  136575.59  12192.31  124.227 5.1057 118.809 5.3274 5.418106       7.378962  
1 1 1 16  3   4  o 93.408  3.1335 84343.72   5644.52   74104.73   8016.10   94413.10   7949.43   87.474  4.7632 98.794  4.1760 -11.31932      6.334544  
1 1 1 16  3   5  o 69.529  2.7214 46751.16   3647.13   42859.11   5200.66   50517.57   5116.02   66.498  4.0691 72.237  3.6794 -5.738602      5.485970  
1 1 1 16  3   6  o 66.598  2.6690 42895.67   3425.80   45540.01   4896.39   40359.88   4794.84   68.574  3.7111 64.535  3.8649 4.038994       5.358182  
1 1 1 16  3   7  o 50.213  2.4542 24404.30   2372.64   23796.98   3406.74   24976.35   3306.35   49.514  3.5871 50.745  3.3933 -1.231705      4.937792  
1 1 1 16  3   8  o 97.167  3.1863 91264.70   5971.06   97965.29   8535.21   84842.02   8356.34   100.629 4.4027 93.621  4.6362 7.007393       6.393606  
1 1 1 16  3   9  o 31.295  2.2901 9507.65    1374.49   9912.49    1986.81   9136.05    1903.51   31.872  3.2744 30.585  3.2736 1.287344       4.630093  
1 1 1 16  3   10 o 42.525  2.3675 17516.07   1936.62   22004.42   2811.06   13461.35   2671.82   47.638  3.0719 37.146  3.7770 10.49215       4.868470  
1 1 1 16  3   11 o 23.772  2.2772 5506.98    1032.71   5946.36    1504.01   5115.04    1420.50   24.603  3.2444 22.776  3.3277 1.827299       4.647583  
1 1 1 16  3   12 o 56.008  2.5303 30352.15   2729.77   31906.97   3968.35   28955.60   3760.95   57.371  3.5999 54.643  3.5837 2.727654       5.079591  
1 1 1 16  3   13 o 60.849  2.5918 35817.53   3038.73   40562.73   4431.25   31605.24   4175.01   64.715  3.5593 57.084  3.8089 7.631355       5.213123  
1 1 1 16  4   0  o 121.720 3.6707 143191.91  8618.75   137973.30  12210.08  148374.30  12167.53  119.418 5.3077 123.854 5.0979 -4.436722      7.359357  
1 1 1 16  4   1  o 81.638  2.9136 64437.90   4586.29   70054.44   6508.63   58898.83   6463.58   85.083  3.9721 77.981  4.3087 7.101982       5.860195  
1 1 1 16  4   2  o 51.518  2.4845 25687.65   2464.57   26637.15   3482.23   24734.65   3488.64   52.408  3.4599 50.484  3.6020 1.924641       4.994503  
1 1 1 16  4   3  o 16.638  2.4956 2732.45    777.165   3339.28    1095.10   2116.73    1103.09   18.329  3.2107 14.551  3.8618 3.777786       5.022182  
1 1 1 16  4   4  o 70.564  2.7368 48152.19   3722.41   49704.04   5298.49   46639.78   5230.74   71.643  3.8436 69.388  3.9194 2.254311       5.489539  
1 1 1 16  4   5  o 68.673  2.6956 45607.98   3568.04   49361.53   5089.05   41978.89   5003.98   71.402  3.7032 65.816  3.9551 5.585907       5.418218  
1 1 1 16  4   6  o 45.582  2.3980 20118.10   2103.49   19947.41   3008.40   20281.37   2942.27   45.319  3.4636 45.707  3.3567 -0.3879662     4.823279  
1 1 1 16  4   7  f 26.586  2.2938 6875.83    1166.18   7511.90    1660.20   6256.30    1638.48   27.712  3.1584 25.220  3.4549 2.492809       4.680996  
1 1 1 16  4   8  o 17.590  2.3497 3040.83    778.244   2491.78    1128.44   3538.85    1074.73   15.749  3.7620 18.905  3.0473 -3.156097      4.841299  
1 1 1 16  4   9  o 40.050  2.3497 15541.65   1809.38   16005.05   2597.97   15105.15   2521.45   40.575  3.3452 39.410  3.3445 1.165112       4.730321  
1 1 1 16  4   10 o 40.873  2.3748 16185.78   1866.45   16153.78   2684.84   16215.70   2596.51   40.756  3.4433 40.845  3.3203 -0.8877182E-01 4.783393  
1 1 1 16  4   11 o 29.776  2.3645 8615.04    1348.54   9690.74    1941.54   7612.39    1874.46   31.514  3.2361 27.851  3.5669 3.663290       4.816111  
1 1 1 16  4   12 o 44.916  2.4089 19536.45   2081.87   23310.06   3054.93   16264.32   2844.71   49.026  3.2449 40.879  3.6414 8.146416       4.877426  
1 1 1 16  5   0  o 19.438  2.4576 3706.54    901.947   3538.76    1269.38   3877.62    1281.81   18.826  3.6228 19.747  3.4887 -0.9206867     5.029509  
1 1 1 16  5   1  o 18.236  2.4739 3269.99    848.786   3326.68    1183.59   3209.97    1217.87   18.257  3.4840 17.908  3.6455 0.3488369      5.042594  
1 1 1 16  5   2  o 78.137  2.8596 59033.71   4307.83   60975.98   6080.50   57076.42   6103.96   79.366  3.9798 76.772  4.1322 2.594398       5.737102  
1 1 1 16  5   3  o 46.128  2.4173 20602.26   2145.87   19862.57   3033.01   21343.61   3036.44   45.219  3.5004 46.893  3.3755 -1.674461      4.862784  
1 1 1 16  5   4  o 39.262  2.3671 14938.64   1786.49   15896.59   2542.53   14004.50   2510.72   40.441  3.2837 37.925  3.4663 2.516144       4.774698  
1 1 1 16  5   5  o 20.634  2.3273 4163.66    911.240   4710.65    1303.27   3640.50    1274.58   21.859  3.1805 19.106  3.5860 2.752476       4.793226  
1 1 1 16  5   6  o 27.848  2.2818 7538.81    1216.44   7955.12    1741.62   7142.28    1699.76   28.522  3.2180 26.992  3.3314 1.529589       4.631809  
1 1 1 16  5   7  o 44.449  2.3738 19132.10   2030.29   20358.58   2912.82   17973.19   2831.45   45.797  3.3159 43.006  3.4378 2.791111       4.776323  
1 1 1 16  5   8  o 31.556  2.2945 9666.00    1388.76   12320.18   2019.93   7286.70    1912.47   35.596  2.9652 27.216  3.7372 8.380434       4.770692  
1 1 1 16  5   9  o 33.946  2.3828 11181.67   1552.17   9425.92    2218.27   12865.94   2172.65   31.014  3.7817 36.368  3.1236 -5.354321      4.904928  
1 1 1 16  5   10 o 37.950  2.3526 13960.36   1715.72   11691.01   2467.78   16083.65   2387.04   34.593  3.7541 40.698  3.0595 -6.104923      4.842904  
1 1 1 16  5   11 o 11.851  2.9106 1410.47    661.216   2352.75    1019.04   725.265    868.983   15.304  3.5212 9.7081  3.5525 5.596099       5.001874  
1 1 1 16  6   0  o 43.094  2.3869 17987.54   1978.76   18085.95   2808.12   17890.48   2788.75   43.145  3.3976 42.910  3.3929 0.2348557      4.801615  
1 1 1 16  6   1  o 4.1318  1.9066 -289.3285  354.606   -796.4142  479.390   323.376    526.955   4.0886  1.9789 7.1218  2.7323 -3.033134      3.373654  
1 1 1 16  6   2  o 94.658  3.1431 86615.47   5737.80   82841.41   8084.17   90446.64   8145.11   92.513  4.5387 96.684  4.3736 -4.170708      6.303044  
1 1 1 16  6   3  o 11.052  2.8368 1224.40    608.506   767.979    825.109   1768.65    901.007   9.7103  3.4741 13.292  3.4725 -3.581212      4.912037  
1 1 1 16  6   4  o 32.562  2.3116 10289.48   1444.17   10981.30   2063.66   9625.50    2021.71   33.569  3.2228 31.390  3.3886 2.178358       4.676454  
1 1 1 16  6   5  o 48.158  2.4195 22451.21   2243.03   25141.83   3199.55   19850.89   3145.40   50.922  3.2708 45.195  3.6344 5.726891       4.889479  
1 1 1 16  6   6  o 36.222  2.3276 12721.18   1619.56   13372.64   2314.51   12096.19   2267.02   37.071  3.2663 35.232  3.3730 1.838089       4.695300  
1 1 1 16  6   7  o 64.957  2.6260 40809.60   3287.42   42419.34   4690.45   39255.38   4608.85   66.177  3.6846 63.649  3.7663 2.528564       5.268928  
1 1 1 16  6   8  o 53.215  2.4794 27404.24   2541.11   28448.22   3620.09   26390.19   3567.83   54.167  3.4790 52.157  3.5635 2.010181       4.980207  
1 1 1 16  6   9  o 54.883  2.5057 29145.86   2648.83   28793.22   3789.86   29482.65   3703.65   54.486  3.6223 55.146  3.4957 -0.6594696     5.033916  
1 1 1 16  6   10 o 23.768  2.4012 5510.58    1087.08   5410.50    1548.56   5607.83    1526.42   23.409  3.5356 23.858  3.4098 -0.4493809     4.911919  
1 1 1 16  7   0  o 60.152  2.5975 35002.99   3010.30   0.0000     0.0000    35002.99   3010.30   ?       ?      60.152  2.5975 0.000000       2.597507  
1 1 1 16  7   1  o 71.244  3.8928 49157.72   5335.59   0.0000     0.0000    49157.72   5335.59   ?       ?      71.244  3.8928 0.000000       3.892759  
1 1 1 16  7   2  o 42.885  2.3826 17813.52   1965.51   19306.98   2751.17   16256.58   2809.02   44.600  3.2157 40.873  3.5952 3.726200       4.823566  
1 1 1 16  7   3  o 60.722  2.5773 35667.83   3015.45   37798.17   4243.82   33495.46   4285.47   62.466  3.5323 58.775  3.7958 3.691250       5.185131  
1 1 1 16  7   4  o 91.904  3.0785 81649.82   5456.14   89989.35   7710.41   73285.42   7721.89   96.448  4.1493 86.996  4.6126 9.452209       6.204256  
1 1 1 16  7   5  o 35.070  2.2994 11927.21   1548.78   14265.93   2186.26   9571.13    2194.36   38.322  2.9775 31.265  3.7064 7.056969       4.754200  
1 1 1 16  7   6  o 49.970  2.4506 24169.12   2357.64   20094.21   3304.09   28396.06   3365.17   45.460  3.7982 54.132  3.2337 -8.672657      4.988352  
1 1 1 16  7   7  o 72.252  2.7370 50480.93   3812.14   51531.98   5407.45   49442.43   5375.05   72.951  3.8519 71.450  3.9103 1.501740       5.488835  
1 1 1 16  7   8  o 65.623  2.6369 41649.39   3334.99   38983.93   4733.04   44277.67   4699.92   63.421  3.8830 67.620  3.6121 -4.199158      5.303325  
1 1 1 16  7   9  o 38.464  2.3161 14337.61   1712.44   13457.64   2430.74   15204.68   2412.86   37.175  3.4242 39.553  3.1857 -2.378559      4.676971  
1 1 1 16  8   0  f 45.221  2.4313 19803.11   2115.47   0.0000     0.0000    19803.11   2115.47   ?       ?      45.221  2.4313 0.000000       2.431295  
1 1 1 16  8   1  o 18.178  2.5527 3253.28    871.462   0.0000     0.0000    3253.28    871.462   ?       ?      18.178  2.5527 0.000000       2.552667  
1 1 1 16  8   2  f 80.102  2.9164 62037.94   4503.96   0.0000     0.0000    62037.94   4503.96   ?       ?      80.102  2.9164 0.000000       2.916416  
1 1 1 16  8   3  o 38.264  2.3732 14192.50   1745.07   0.0000     0.0000    14192.50   1745.07   ?       ?      38.264  2.3732 0.000000       2.373183  
1 1 1 16  8   4  o 49.617  3.4389 23886.31   3274.86   0.0000     0.0000    23886.31   3274.86   ?       ?      49.617  3.4389 0.000000       3.438939  
1 1 1 16  8   5  o 47.855  3.4889 22230.61   3202.19   0.0000     0.0000    22230.61   3202.19   ?       ?      47.855  3.4889 0.000000       3.488883  
1 1 1 16  8   6  o 44.111  2.3796 18843.42   2019.61   17059.83   2823.59   20711.73   2889.87   41.885  3.5234 46.199  3.2600 -4.313923      4.800168  
1 1 1 16  8   7  o 44.832  2.3851 19463.12   2057.62   17322.21   2895.91   21645.95   2924.12   42.203  3.5871 47.237  3.2248 -5.034073      4.823559  
1 1 1 16  8   8  o 54.933  2.4838 29198.07   2628.18   30021.80   3709.48   28367.80   3724.17   55.651  3.4687 54.083  3.5859 1.568501       4.989073  
1 1 1 16  9   0  o 44.239  2.4200 18954.70   2059.64   0.0000     0.0000    18954.70   2059.64   ?       ?      44.239  2.4200 0.000000       2.419967  
1 1 1 16  9   1  o 29.837  2.4032 8652.22    1373.09   0.0000     0.0000    8652.22    1373.09   ?       ?      29.837  2.4032 0.000000       2.403229  
1 1 1 16  9   2  o 30.355  2.3672 8951.31    1376.74   0.0000     0.0000    8951.31    1376.74   ?       ?      30.355  2.3672 0.000000       2.367241  
1 1 1 16  9   3  o 30.532  2.4044 9057.03    1406.27   0.0000     0.0000    9057.03    1406.27   ?       ?      30.532  2.4044 0.000000       2.404383  
1 1 1 16  9   4  o 44.157  2.4329 18884.72   2066.67   0.0000     0.0000    18884.72   2066.67   ?       ?      44.157  2.4329 0.000000       2.432907  
1 1 1 16  9   5  o 37.982  2.3913 13985.31   1745.16   0.0000     0.0000    13985.31   1745.16   ?       ?      37.982  2.3913 0.000000       2.391317  
1 1 1 16  9   6  o 52.048  2.4910 26218.05   2496.52   0.0000     0.0000    26218.05   2496.52   ?       ?      52.048  2.4910 0.000000       2.490950  
1 1 1 16  9   7  o 11.833  2.8939 1406.33    655.759   0.0000     0.0000    1406.33    655.759   ?       ?      11.833  2.8939 0.000000       2.893922  
1 1 1 16  10  0  o 29.127  2.3674 8246.08    1320.22   0.0000     0.0000    8246.08    1320.22   ?       ?      29.127  2.3674 0.000000       2.367445  
1 1 1 16  10  1  o 21.259  2.4594 4422.32    991.113   0.0000     0.0000    4422.32    991.113   ?       ?      21.259  2.4594 0.000000       2.459404  
1 1 1 16  10  2  o 52.216  2.5346 26389.39   2548.29   0.0000     0.0000    26389.39   2548.29   ?       ?      52.216  2.5346 0.000000       2.534631  
1 1 1 16  10  3  o 26.368  2.4621 6772.25    1239.28   0.0000     0.0000    6772.25    1239.28   ?       ?      26.368  2.4621 0.000000       2.462112  
1 1 1 16  10  4  o 18.880  2.5760 3505.93    914.803   0.0000     0.0000    3505.93    914.803   ?       ?      18.880  2.5760 0.000000       2.576038  
1 1 1 16  10  5  o 47.093  2.4745 21473.90   2242.55   0.0000     0.0000    21473.90   2242.55   ?       ?      47.093  2.4745 0.000000       2.474469  
1 1 1 16  10  6  o 23.193  2.4485 5252.18    1080.19   0.0000     0.0000    5252.18    1080.19   ?       ?      23.193  2.4485 0.000000       2.448525  
1 1 1 16  11  0  o 86.354  3.0138 72093.34   5018.39   0.0000     0.0000    72093.34   5018.39   ?       ?      86.354  3.0138 0.000000       3.013823  
1 1 1 16  11  1  o 45.879  2.4822 20384.13   2191.12   0.0000     0.0000    20384.13   2191.12   ?       ?      45.879  2.4822 0.000000       2.482248  
1 1 1 16  11  2  o 25.437  2.4393 6305.35    1183.62   0.0000     0.0000    6305.35    1183.62   ?       ?      25.437  2.4393 0.000000       2.439303  
1 1 1 16  11  3  o 15.601  2.9528 2428.10    857.064   0.0000     0.0000    2428.10    857.064   ?       ?      15.601  2.9528 0.000000       2.952829  
1 1 1 16  11  4  f 18.066  2.7417 3223.35    926.569   0.0000     0.0000    3223.35    926.569   ?       ?      18.066  2.7417 0.000000       2.741699  
1 1 1 16  12  0  o 75.185  2.8327 54661.16   4105.68   0.0000     0.0000    54661.16   4105.68   ?       ?      75.185  2.8327 0.000000       2.832705  
1 1 1 16  12  1  o 14.038  3.1879 1979.05    844.455   0.0000     0.0000    1979.05    844.455   ?       ?      14.038  3.1879 0.000000       3.187942  
1 1 1 16  12  2  o 25.539  2.4895 6357.94    1212.28   0.0000     0.0000    6357.94    1212.28   ?       ?      25.539  2.4895 0.000000       2.489478  
1 1 1 16  12  3  o 6.6252  2.6672 184.897    523.619   0.0000     0.0000    184.897    523.619   ?       ?      6.6252  2.6672 0.000000       2.667154  
1 1 1 16  13  0  o 15.679  3.1272 2458.33    913.660   0.0000     0.0000    2458.33    913.660   ?       ?      15.679  3.1272 0.000000       3.127176  
1 1 1 16  13  1  o 24.773  2.6180 5992.27    1233.58   0.0000     0.0000    5992.27    1233.58   ?       ?      24.773  2.6180 0.000000       2.617972  
1 1 1 17  -27 3  o 45.488  2.4831 20039.71   2173.09   16216.61   3096.38   23750.50   3050.56   40.787  3.9817 49.491  3.2090 -8.704018      5.113842  
1 1 1 17  -27 4  o 35.195  2.0145 12000.32   1363.54   10672.58   2318.24   12702.62   1686.03   33.040  3.6965 36.189  2.4265 -3.149143      4.421790  
1 1 1 17  -27 5  o 46.493  2.4967 20933.00   2233.51   17942.42   3198.52   23779.04   3120.26   42.929  3.9005 49.516  3.2815 -6.586563      5.097309  
1 1 1 17  -27 6  o 55.285  2.5790 29576.97   2745.96   26250.43   3934.05   32737.48   3834.61   51.990  3.9477 58.126  3.4313 -6.135571      5.230546  
1 1 1 17  -27 7  o 39.465  2.4747 15098.39   1876.58   12596.57   2687.66   17478.28   2621.35   35.903  3.9410 42.423  3.2237 -6.520195      5.091575  
1 1 1 17  -27 8  o 50.855  2.5402 25034.64   2486.85   23945.40   3563.29   26069.01   3472.36   49.657  3.7433 51.842  3.4886 -2.184914      5.116854  
1 1 1 17  -26 0  o 27.573  2.3673 7395.30    1248.37   7294.02    1791.49   7490.90    1740.55   27.263  3.4819 27.654  3.3258 -0.3904114     4.815093  
1 1 1 17  -26 1  o 67.817  2.7192 44480.62   3554.09   40801.14   5083.49   47998.93   4970.90   64.875  4.0781 70.409  3.6684 -5.533463      5.485249  
1 1 1 17  -26 2  o 42.677  2.4263 17643.58   1991.46   17339.56   2863.90   17928.21   2771.08   42.227  3.5445 42.957  3.3672 -0.7300224     4.888900  
1 1 1 17  -26 3  o 113.584 3.5260 124694.80  7724.96   124145.40  10996.22  125230.30  10854.65  113.275 5.0393 113.774 4.9520 -0.4986877     7.065173  
1 1 1 17  -26 4  o 15.060  2.9745 2267.18    834.418   1319.72    1182.13   3207.98    1177.97   12.224  4.1731 17.915  3.5303 -5.690920      5.466029  
1 1 1 17  -26 5  o 60.872  2.6359 35846.34   3091.29   35279.28   4424.37   36387.20   4320.96   60.324  3.8174 61.277  3.6681 -0.9527473     5.294092  
1 1 1 17  -26 6  o 51.581  2.5445 25753.15   2526.83   20126.19   3616.19   31121.85   3532.23   45.464  4.1649 56.679  3.2405 -11.21541      5.277019  
1 1 1 17  -26 7  o 58.714  2.6147 33353.20   2957.30   31764.93   4243.28   34853.26   4123.78   57.225  3.8622 59.972  3.5768 -2.747124      5.264031  
1 1 1 17  -26 8  o 17.612  2.9442 3076.45    966.091   3491.62    1391.03   2689.58    1342.77   18.661  3.9813 16.382  4.2188 2.278610       5.800795  
1 1 1 17  -26 9  o 24.684  2.5932 5948.14    1217.71   6616.83    1742.54   5309.93    1702.36   25.933  3.5743 23.126  3.9537 2.807014       5.329829  
1 1 1 17  -26 10 o 15.469  3.1793 2395.93    918.001   3170.64    1300.57   1626.72    1295.94   17.775  3.8965 13.289  4.3670 4.485973       5.852627  
1 1 1 17  -26 11 o 37.287  2.4657 13483.42   1765.52   13647.63   2520.70   13325.29   2473.62   37.429  3.5289 36.983  3.5053 0.4463806      4.973942  
1 1 1 17  -25 0  o 58.617  2.5850 33242.21   2919.03   32035.73   4179.87   34390.75   4078.28   57.475  3.7869 59.573  3.5611 -2.097866      5.198286  
1 1 1 17  -25 1  o 47.251  2.4513 21616.67   2229.21   21952.35   3194.21   21297.94   3112.53   47.552  3.5029 46.836  3.4657 0.7152634      4.927598  
1 1 1 17  -25 2  o 21.645  2.4973 4584.08    1024.79   4491.59    1477.28   4669.87    1422.80   21.256  3.7350 21.715  3.5126 -0.4594650     5.127262  
1 1 1 17  -25 3  o 39.107  2.4023 14823.01   1805.54   14120.95   2593.23   15483.56   2515.39   38.074  3.5684 39.908  3.2930 -1.833786      4.855616  
1 1 1 17  -25 4  o 99.111  3.2354 94951.70   6184.44   102949.80  8822.67   87225.33   8671.53   103.160 4.4389 94.925  4.7453 8.235191       6.497850  
1 1 1 17  -25 5  o 82.042  2.9361 65077.29   4644.43   68499.16   6643.97   61807.17   6494.99   84.125  4.1019 79.894  4.2246 4.231560       5.888318  
1 1 1 17  -25 6  o 85.894  3.0136 71327.70   4991.27   66761.46   7128.74   75718.84   6990.73   83.030  4.4622 88.458  4.1034 -5.427307      6.062063  
1 1 1 17  -25 7  o 61.166  2.6417 36193.40   3113.17   33408.09   4459.62   38840.86   4347.87   58.687  3.9580 63.322  3.5699 -4.635319      5.330084  
1 1 1 17  -25 8  o 30.296  2.1063 8905.86    1224.67   8689.16    1543.38   9274.26    2012.36   29.876  2.7043 30.800  3.4420 -0.9239674     4.377275  
1 1 1 17  -25 9  o 49.651  2.5045 23864.76   2393.67   24035.91   3428.58   23702.01   3343.35   49.762  3.5918 49.419  3.5264 0.3439560      5.033521  
1 1 1 17  -25 10 f 16.944  2.9999 2855.19    945.733   3425.83    1360.08   2320.96    1315.95   18.485  3.9309 15.295  4.2849 3.189921       5.814870  
1 1 1 17  -25 11 o 51.704  2.8252 25890.83   2810.33   25890.83   2810.33   0.0000     0.0000    51.704  2.8252 ?       ?      0.000000       2.825243  
1 1 1 17  -25 12 o 34.546  2.6470 11591.51   1752.53   0.0000     0.0000    11591.51   1752.53   ?       ?      34.546  2.6470 0.000000       2.647013  
1 1 1 17  -25 13 o 9.5777  2.9166 887.631    587.879   803.686    836.926   969.390    825.956   9.8585  3.5020 10.378  3.4886 -0.5194654     4.943094  
1 1 1 17  -24 0  o 28.789  2.3516 8056.25    1296.05   8566.69    1862.22   7576.76    1804.90   29.601  3.3145 27.801  3.4347 1.799988       4.773169  
1 1 1 17  -24 1  o 64.324  2.6593 40020.37   3296.35   38456.21   4711.53   41520.12   4613.52   62.988  3.8923 65.471  3.6634 -2.483547      5.345132  
1 1 1 17  -24 2  o 55.108  2.5369 29386.93   2692.69   28973.17   3860.15   29779.08   3757.99   54.653  3.6787 55.421  3.5295 -0.7680016     5.098055  
1 1 1 17  -24 3  f 21.153  2.5115 4381.57    1005.98   3803.72    1447.93   4920.79    1398.69   19.493  3.9810 22.328  3.3467 -2.834614      5.200872  
1 1 1 17  -24 4  f 45.130  2.4493 19724.66   2126.68   18945.90   3061.97   20450.44   2955.98   44.147  3.6233 45.898  3.3581 -1.750954      4.940183  
1 1 1 17  -24 5  o 65.617  2.6814 41643.91   3390.67   42587.25   4859.73   40749.12   4733.04   66.302  3.8115 64.851  3.7957 1.450539       5.379125  
1 1 1 17  -24 6  o 12.165  2.9961 1485.97    699.171   2601.28    1154.14   839.387    878.773   16.091  3.7789 10.088  3.5879 6.003066       5.210881  
1 1 1 17  -24 7  o 16.004  2.5776 2535.85    769.572   3050.04    1329.97   2277.03    943.585   17.425  4.0323 15.061  3.3324 2.363143       5.231049  
1 1 1 17  -24 8  o 83.477  2.8672 67367.19   4615.44   68673.14   6802.12   66252.90   6283.16   84.228  4.1950 82.739  3.9436 1.488922       5.757557  
1 1 1 17  -24 9  f 80.704  4.1610 63058.32   6463.22   63058.32   6463.22   0.0000     0.0000    80.704  4.1610 ?       ?      0.000000       4.160954  
1 1 1 17  -24 10 o 14.093  4.1177 1950.67    1190.69   0.0000     0.0000    1950.67    1190.69   ?       ?      14.093  4.1177 0.000000       4.117675  
1 1 1 17  -24 11 o 9.0969  3.0407 749.551    627.554   1034.71    1080.71   604.479    770.830   11.194  3.9791 9.0191  3.3380 2.174847       5.193833  
1 1 1 17  -24 12 o 8.6271  2.8479 682.712    550.901   703.976    796.320   663.194    762.936   9.4190  3.4075 9.1825  3.3334 0.2364893      4.766859  
1 1 1 17  -24 13 o 91.110  3.0782 80247.09   5408.34   74336.22   7695.77   86015.08   7602.18   87.622  4.5636 94.289  4.1854 -6.666985      6.192236  
1 1 1 17  -24 14 o 45.921  2.0205 20401.62   1787.45   21129.99   3064.74   20026.13   2200.47   46.653  3.4255 45.471  2.5156 1.182232       4.249969  
1 1 1 17  -24 15 o 7.4629  2.8652 353.741    579.722   405.480    822.427   302.645    817.300   8.6151  3.3830 8.3145  3.3374 0.3005514      4.752195  
1 1 1 17  -23 0  o 82.742  2.9532 66192.08   4711.38   63655.50   6708.80   68660.41   6617.93   81.079  4.2999 84.226  4.0808 -3.146645      5.928086  
1 1 1 17  -23 1  o 79.773  2.8989 61530.10   4458.66   60681.86   6350.46   62354.74   6261.49   79.164  4.1685 80.257  4.0530 -1.092674      5.814037  
1 1 1 17  -23 2  o 23.034  2.4011 5178.98    1052.45   6837.66    1513.82   3627.25    1464.20   26.439  3.0189 19.016  4.1073 7.422852       5.097432  
1 1 1 17  -23 3  o 62.037  2.6260 37228.20   3139.00   35791.25   4492.38   38599.09   4387.90   60.760  3.8483 63.122  3.6147 -2.361355      5.279673  
1 1 1 17  -23 4  o 51.556  2.1835 25712.09   2169.04   30400.42   3644.28   23140.09   2699.22   56.008  3.3851 48.869  2.8727 7.138729       4.439725  
1 1 1 17  -23 5  o 18.664  2.3080 3414.86    814.172   5051.10    1421.04   2615.28    993.380   22.627  3.3534 16.164  3.2941 6.462400       4.700722  
1 1 1 17  -23 6  o 37.582  2.4079 13694.61   1738.43   15758.01   2521.91   11826.38   2399.67   40.264  3.2714 34.809  3.6227 5.455856       4.881149  
1 1 1 17  -23 7  o 43.947  3.5559 18770.99   2992.17   18770.99   2992.17   0.0000     0.0000    43.947  3.5559 ?       ?      0.000000       3.555920  
1 1 1 17  -23 8  o 70.585  3.8485 48251.68   5226.19   0.0000     0.0000    48251.68   5226.19   ?       ?      70.585  3.8485 0.000000       3.848487  
1 1 1 17  -23 9  o 29.682  2.0244 8546.99    1153.51   9441.80    1497.03   7239.33    1809.72   31.169  2.5082 27.152  3.5351 4.016920       4.334476  
1 1 1 17  -23 10 o 23.937  2.3642 5586.77    1078.68   5677.58    1552.33   5501.99    1499.99   24.004  3.4475 23.631  3.3832 0.3726597      4.830268  
1 1 1 17  -23 11 o 50.642  2.0792 24805.36   2029.16   24823.93   3414.30   24795.21   2523.10   50.581  3.5172 50.608  2.5902 -0.2657318E-01 4.368060  
1 1 1 17  -23 12 o 17.975  2.5176 3180.84    850.039   2701.69    1226.80   3623.31    1178.90   16.399  3.9259 19.096  3.3170 -2.697268      5.139534  
1 1 1 17  -23 13 o 42.103  2.3752 17171.61   1923.45   15478.80   2751.96   18788.38   2689.45   39.874  3.6129 43.996  3.1870 -4.121185      4.817647  
1 1 1 17  -23 14 o 77.205  2.8309 57633.06   4213.70   55581.14   6004.69   59623.78   5914.47   75.757  4.1198 78.482  3.9146 -2.725067      5.683038  
1 1 1 17  -23 15 o 45.003  1.7387 19585.22   1508.29   16912.36   2133.04   22258.10   2133.05   41.766  2.6583 47.956  2.3100 -6.189625      3.521733  
1 1 1 17  -23 16 o 5.7836  2.5685 -218.2617  573.462   0.0000     0.0000    -218.2617  573.462   ?       ?      5.7836  2.5685 0.000000       2.568456  
1 1 1 17  -22 0  o 62.945  2.6418 38325.71   3204.23   35659.84   4565.55   40913.43   4498.12   60.644  3.9193 64.993  3.5977 -4.349747      5.320232  
1 1 1 17  -22 1  o 71.887  2.7666 49974.24   3833.68   54728.69   5460.48   45352.68   5383.62   75.190  3.7725 68.411  4.0936 6.779366       5.566838  
1 1 1 17  -22 2  f 52.795  2.5013 26974.71   2542.99   30912.94   3630.30   23180.54   3563.28   56.482  3.3431 48.848  3.8073 7.634109       5.066725  
1 1 1 17  -22 3  f 62.641  2.6289 37956.56   3173.18   40741.84   4529.22   35271.46   4447.02   64.855  3.6307 60.316  3.8376 4.538338       5.282930  
1 1 1 17  -22 4  o 48.768  2.0595 23005.98   1935.29   23490.50   3342.99   22761.75   2373.44   49.195  3.5424 48.485  2.5437 0.7104149      4.361089  
1 1 1 17  -22 5  o 64.865  3.8285 40769.30   4774.63   40769.30   4774.63   0.0000     0.0000    64.865  3.8285 ?       ?      0.000000       3.828547  
1 1 1 17  -22 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 17  -22 7  o 55.605  2.5391 29917.74   2719.45   31895.58   3922.23   28086.72   3773.83   57.363  3.5581 53.809  3.6533 3.554317       5.099646  
1 1 1 17  -22 8  o 34.753  1.8209 11694.25   1217.82   13150.83   2263.37   11100.74   1444.78   36.764  3.2204 33.833  2.2235 2.930534       3.913470  
1 1 1 17  -22 9  o 13.712  2.7143 1879.60    693.326   1868.82    1009.28   1889.25    954.075   13.691  3.7207 13.734  3.5660 -0.4265690E-01 5.153686  
1 1 1 17  -22 10 o 45.036  2.3929 19640.24   2073.78   19289.44   2964.26   19976.51   2902.25   44.560  3.4720 45.362  3.3363 -0.8015671     4.815153  
1 1 1 17  -22 11 o 78.026  2.8364 58864.66   4266.96   58933.74   6073.09   58797.32   5996.44   78.019  4.0445 77.931  3.9977 0.8818817E-01  5.686791  
1 1 1 17  -22 12 o 53.706  2.1481 27895.95   2223.50   28503.25   3673.53   27544.82   2793.29   54.216  3.5277 53.340  2.7206 0.8759460      4.454913  
1 1 1 17  -22 13 o 53.051  2.4734 27235.06   2527.04   27272.28   3612.55   27199.40   3536.22   53.026  3.5481 52.960  3.4767 0.6647873E-01  4.967588  
1 1 1 17  -22 14 o 33.762  2.3285 11058.78   1508.92   10075.38   2162.03   11992.68   2106.90   32.107  3.5458 35.102  3.1412 -2.994621      4.737119  
1 1 1 17  -22 15 f 36.389  1.5841 12810.62   1110.54   14828.39   1590.43   10890.67   1551.40   39.130  2.1124 33.497  2.4144 5.633770       3.208084  
1 1 1 17  -22 16 o 29.763  2.3396 8606.40    1333.95   7823.26    1908.55   9354.36    1865.19   28.238  3.5801 30.964  3.1636 -2.725521      4.777595  
1 1 1 17  -22 17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 17  -21 0  o 55.626  2.5392 29940.09   2720.57   31306.87   3878.78   28616.58   3816.89   56.829  3.5520 54.316  3.6601 2.513760       5.100308  
1 1 1 17  -21 1  o 30.624  2.3495 9108.77    1378.90   10316.04   1976.12   7963.14    1925.01   32.530  3.1864 28.494  3.5769 4.036068       4.790316  
1 1 1 17  -21 2  o 130.615 3.8675 164878.41  9744.73   163242.20  13817.02  166497.80  13745.51  129.905 5.5202 131.199 5.4368 -1.294769      7.747944  
1 1 1 17  -21 3  o 64.967  2.4405 40812.41   3056.52   46947.17   4816.40   36675.89   3954.95   69.635  3.5937 61.539  3.3403 8.095787       4.906353  
1 1 1 17  -21 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 17  -21 5  o 101.933 4.6281 100536.50  9086.85   0.0000     0.0000    100536.50  9086.85   ?       ?      101.933 4.6281 0.000000       4.628104  
1 1 1 17  -21 6  o 50.327  2.1041 24499.68   2040.55   23024.19   2556.32   27090.98   3387.70   48.754  2.7259 52.863  3.3354 -4.108269      4.307557  
1 1 1 17  -21 7  o 107.479 3.3843 111655.10  7015.91   113002.80  9972.68   110334.50  9872.07   108.073 4.7901 106.787 4.7992 1.286514       6.780682  
1 1 1 17  -21 8  o 117.343 3.5768 133081.59  8096.06   134887.50  11496.33  131304.80  11403.36  118.083 5.0530 116.501 5.0807 1.582870       7.165585  
1 1 1 17  -21 9  o 78.436  2.8456 59484.26   4303.29   60425.08   6121.96   58565.36   6050.21   79.003  4.0258 77.774  4.0420 1.229309       5.704801  
1 1 1 17  -21 10 o 51.692  2.4570 25859.78   2445.76   25651.30   3490.84   26060.77   3427.68   51.420  3.5369 51.837  3.4435 -0.4170036     4.936348  
1 1 1 17  -21 11 o 93.930  3.1137 85286.88   5640.42   86119.87   8013.71   84469.09   7940.30   94.336  4.4109 93.425  4.4134 0.9106216      6.239733  
1 1 1 17  -21 12 o 57.848  2.5282 32375.07   2817.67   34654.96   4019.26   30171.75   3951.20   59.806  3.4952 55.777  3.6889 4.028992       5.081733  
1 1 1 17  -21 13 o 20.774  2.4138 4223.40    950.392   3817.66    1367.09   4602.90    1322.16   19.555  3.7565 21.589  3.2737 -2.034208      4.982788  
1 1 1 17  -21 14 o 19.832  2.4414 3855.21    915.322   2963.59    1318.74   4684.07    1271.48   17.175  4.0433 21.806  3.1071 -4.630836      5.099280  
1 1 1 17  -21 15 o 24.957  1.6087 6039.28    771.231   5424.57    1095.04   6644.31    1086.38   23.576  2.4403 26.142  2.1715 -2.565676      3.266583  
1 1 1 17  -21 16 o 21.063  2.4350 4341.27    972.270   3668.53    1391.39   4983.20    1359.17   19.145  3.8960 22.489  3.2214 -3.344225      5.055264  
1 1 1 17  -21 17 f 16.964  2.5925 2842.80    822.406   2723.20    1174.66   2957.78    1151.79   16.465  3.7749 17.182  3.5872 -0.7164764     5.207455  
1 1 1 17  -21 18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 17  -20 0  o 29.578  2.3362 8500.11    1323.62   9119.07    1902.54   7919.50    1842.67   30.556  3.2751 28.433  3.4247 2.122856       4.738652  
1 1 1 17  -20 1  o 160.895 4.5173 250165.59  14022.51  252187.41  19868.37  248159.09  19793.49  161.482 6.3836 160.184 6.4114 1.298050       9.047462  
1 1 1 17  -20 2  o 118.964 5.1507 136912.91  11805.49  136912.91  11805.49  0.0000     0.0000    118.964 5.1507 ?       ?      0.000000       5.150733  
1 1 1 17  -20 3  o 38.056  3.3348 14092.02   2426.19   0.0000     0.0000    14092.02   2426.19   ?       ?      38.056  3.3348 0.000000       3.334847  
1 1 1 17  -20 4  o 24.824  2.2666 5999.84    1074.64   5277.08    1534.84   6694.90    1505.14   23.110  3.5526 26.156  3.0361 -3.046080      4.673241  
1 1 1 17  -20 5  o 135.679 3.9756 177908.59  10405.70  159530.00  14757.55  196081.20  14674.57  128.396 5.9679 142.401 5.3456 -14.00441      8.011934  
1 1 1 17  -20 6  o 18.779  2.0391 3445.25    727.621   2920.11    906.582   4395.88    1219.78   17.164  2.8339 21.115  3.0822 -3.950850      4.186984  
1 1 1 17  -20 7  o 53.876  2.4924 28087.46   2586.16   28895.51   3690.19   27307.53   3625.43   54.590  3.5190 53.060  3.5586 1.530273       5.004735  
1 1 1 17  -20 8  o 10.674  2.7046 1142.89    558.092   1287.31    858.883   1037.35    734.219   11.543  3.5273 10.433  3.2737 1.109991       4.812380  
1 1 1 17  -20 9  o 53.342  2.4760 27534.05   2543.72   27762.04   3626.17   27313.16   3569.23   53.504  3.5291 53.069  3.5022 0.4344330      4.971913  
1 1 1 17  -20 10 o 93.341  3.0672 84219.72   5521.45   86501.23   7935.01   82078.11   7687.87   94.548  4.3575 92.094  4.3347 2.453186       6.146362  
1 1 1 17  -20 11 o 25.605  2.3245 6382.67    1136.89   7153.38    1636.32   5663.43    1580.73   27.030  3.1965 23.963  3.5206 3.066666       4.755262  
1 1 1 17  -20 12 o 28.429  2.3110 7855.85    1257.88   6562.73    1802.20   9084.23    1756.50   25.805  3.7240 30.523  3.0193 -4.718544      4.794242  
1 1 1 17  -20 13 o 52.063  2.4563 26231.48   2462.66   25257.58   3514.11   27171.33   3452.17   51.018  3.5896 52.938  3.3946 -1.919598      4.940507  
1 1 1 17  -20 14 o 14.417  2.4698 2063.91    662.946   1796.00    877.798   2419.61    1011.43   13.381  3.3927 15.524  3.4619 -2.143315      4.847126  
1 1 1 17  -20 15 o 46.722  2.0354 21118.34   1832.16   24040.74   3141.90   19612.54   2255.31   49.789  3.2860 44.992  2.6068 4.796215       4.194400  
1 1 1 17  -20 16 o 26.168  2.3464 6665.23    1173.21   5419.02    1677.54   7858.32    1641.40   23.383  3.8486 28.365  3.0440 -4.981649      4.906925  
1 1 1 17  -20 17 o 37.046  1.5883 13276.66   1133.71   14473.38   1617.06   12119.79   1589.91   38.654  2.1750 35.351  2.3421 3.303795       3.196217  
1 1 1 17  -20 18 o 15.223  3.6818 2327.77    1070.43   0.0000     0.0000    2327.77    1070.43   ?       ?      15.223  3.6818 0.000000       3.681770  
1 1 1 17  -19 0  o 71.737  3.9404 49841.95   5438.06   49841.95   5438.06   0.0000     0.0000    71.737  3.9404 ?       ?      0.000000       3.940418  
1 1 1 17  -19 1  o 66.375  3.7711 42678.23   4814.02   0.0000     0.0000    42678.23   4814.02   ?       ?      66.375  3.7711 0.000000       3.771077  
1 1 1 17  -19 2  o 40.269  1.8818 15692.71   1459.37   18932.27   2709.95   14369.46   1731.96   44.164  3.1990 38.505  2.3402 5.658421       3.963614  
1 1 1 17  -19 3  o 99.323  3.2327 95358.14   6192.42   94151.00   8783.33   96551.13   8731.71   98.636  4.6238 99.892  4.5381 -1.255989      6.478761  
1 1 1 17  -19 4  o 56.965  2.5273 31396.12   2773.41   34288.84   3945.75   28571.47   3899.05   59.491  3.4492 54.267  3.7434 5.223549       5.090164  
1 1 1 17  -19 5  o 37.464  2.3145 13604.84   1666.38   11651.46   2374.17   15501.47   2339.43   34.549  3.6117 39.950  3.0554 -5.401730      4.730718  
1 1 1 17  -19 6  o 61.499  2.3318 36572.82   2764.43   33368.95   3563.25   41416.70   4381.32   58.701  3.1548 65.399  3.4815 -6.698399      4.698264  
1 1 1 17  -19 7  o 68.396  2.6933 45240.98   3550.58   42704.47   5049.93   47720.73   4993.12   66.384  3.9570 70.203  3.6959 -3.818016      5.414564  
1 1 1 17  -19 8  o 82.634  2.9180 66017.24   4649.31   64416.62   6606.01   67588.24   6544.64   81.568  4.2078 83.565  4.0676 -1.996086      5.852469  
1 1 1 17  -19 9  o 40.232  1.8541 15662.96   1436.71   16002.17   1747.91   14956.47   2522.54   40.647  2.2353 39.212  3.3635 1.435158       4.038553  
1 1 1 17  -19 10 o 87.867  3.0009 74636.96   5084.75   76049.64   7220.48   73247.16   7161.74   88.645  4.2300 86.990  4.2761 1.654694       6.014797  
1 1 1 17  -19 11 o 36.081  2.3160 12622.19   1605.28   14554.94   2297.60   10778.94   2243.77   38.700  3.1001 33.222  3.5523 5.478966       4.714825  
1 1 1 17  -19 12 o 84.144  2.9321 68449.38   4757.43   68606.21   6759.23   68295.42   6697.25   84.188  4.1703 83.998  4.1413 0.1899338      5.877270  
1 1 1 17  -19 13 o 41.376  1.9513 16567.40   1554.81   15258.22   1908.14   19153.98   2682.09   39.672  2.5033 44.427  3.1464 -4.754135      4.020758  
1 1 1 17  -19 14 o 15.642  2.6193 2426.97    763.313   2715.90    1103.28   2161.68    1057.18   16.453  3.5747 14.680  3.7238 1.772699       5.161868  
1 1 1 17  -19 15 o 42.204  2.3544 17252.79   1911.38   19036.39   2736.35   15553.33   2671.03   44.284  3.2216 39.982  3.4944 4.302410       4.752870  
1 1 1 17  -19 16 o 65.546  2.6354 41552.24   3329.12   40132.23   4747.75   42925.76   4669.39   64.354  3.8376 66.575  3.6457 -2.220589      5.293236  
1 1 1 17  -19 17 o 10.208  2.9039 1030.53    599.654   900.158    856.124   1156.09    840.180   10.221  3.5488 11.052  3.5065 -0.8306065     4.988959  
1 1 1 17  -19 18 o 27.263  2.3332 7229.54    1216.65   7707.40    1736.81   6769.10    1704.84   28.063  3.2656 26.252  3.4458 1.810877       4.747430  
1 1 1 17  -19 19 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 17  -18 0  o 121.626 3.6713 142970.00  8613.35   154823.50  12223.73  131280.50  12138.95  126.525 5.0125 116.475 5.4114 10.05067       7.376208  
1 1 1 17  -18 1  o 101.598 3.2755 99774.37   6418.40   97238.49   9107.16   102276.90  9047.12   100.240 4.7177 102.816 4.5678 -2.576546      6.566718  
1 1 1 17  -18 2  o 37.450  2.3120 13594.16   1663.94   11509.73   2367.14   15630.08   2339.44   34.334  3.6246 40.118  3.0423 -5.783524      4.732165  
1 1 1 17  -18 3  o 119.473 3.6281 137956.09  8361.29   134136.30  11851.37  141741.70  11798.10  117.746 5.2249 121.051 5.0579 -3.305527      7.271976  
1 1 1 17  -18 4  o 25.669  2.2615 6411.97    1109.63   5005.06    1579.89   7781.61    1558.82   22.461  3.7760 28.240  2.8994 -5.778311      4.760800  
1 1 1 17  -18 5  o 86.162  2.9875 71771.88   4963.52   70145.51   7044.83   73375.03   6994.40   85.123  4.2993 87.072  4.1717 -1.948586      5.990590  
1 1 1 17  -18 6  o 32.705  2.2722 10377.90   1426.20   12461.81   2033.80   8361.63    2000.53   35.802  2.9682 29.203  3.6250 6.598583       4.685166  
1 1 1 17  -18 7  o 100.199 3.2384 97046.07   6258.27   101644.60  8884.09   92516.42   8817.34   102.500 4.4990 97.771  4.6834 4.728699       6.494259  
1 1 1 17  -18 8  o 95.902  3.1569 88904.05   5838.85   86058.02   8283.06   91715.07   8231.95   94.295  4.5621 97.360  4.3895 -3.064888      6.330882  
1 1 1 17  -18 9  o 18.679  1.9473 3405.75    692.142   2914.00    1210.87   3644.39    843.534   17.038  3.7790 19.290  2.3103 -2.251760      4.429290  
1 1 1 17  -18 10 o 96.431  3.1319 89886.08   5824.71   90058.23   8198.60   89710.63   8276.72   96.474  4.4122 96.284  4.4633 0.1891098      6.276013  
1 1 1 17  -18 11 o 126.198 4.0143 153938.09  9771.08   162309.70  13826.16  145585.30  13810.63  129.531 5.5399 122.649 5.8475 6.882034       8.055037  
1 1 1 17  -18 12 o 45.292  1.9999 19846.59   1744.98   18806.96   2164.94   21774.51   2948.16   44.059  2.5554 47.376  3.2418 -3.317627      4.127859  
1 1 1 17  -18 13 o 34.026  2.3063 11230.51   1506.51   10107.40   2152.28   12309.33   2109.41   32.161  3.5229 35.569  3.1018 -3.408005      4.693825  
1 1 1 17  -18 14 o 52.120  2.4501 26288.91   2459.24   26640.05   3506.24   25948.91   3450.21   52.410  3.4840 51.723  3.4742 0.6867104      4.920201  
1 1 1 17  -18 15 o 30.624  2.3036 9106.75    1352.35   11483.67   1941.09   6864.82    1885.17   34.359  2.9540 26.392  3.8088 7.967209       4.820044  
1 1 1 17  -18 16 o 32.581  1.7730 10280.29   1111.34   9699.31    2046.68   10523.22   1323.45   31.509  3.4182 32.946  2.0908 -1.437241      4.006938  
1 1 1 17  -18 17 o 27.659  2.3181 7438.92    1226.86   8324.18    1753.20   6589.41    1717.44   29.190  3.1604 25.885  3.5273 3.305784       4.736025  
1 1 1 17  -18 18 o 25.330  1.9042 6230.20    924.646   8166.00    1675.65   5382.69    1108.73   28.921  3.0458 23.479  2.4827 5.441437       3.929520  
1 1 1 17  -18 19 o 29.008  3.3101 8230.84    1821.17   0.0000     0.0000    8230.84    1821.17   ?       ?      29.008  3.3101 0.000000       3.310103  
1 1 1 17  -17 0  o 74.582  2.7928 53786.96   4015.46   54375.13   5702.38   53208.45   5655.34   74.937  3.9543 74.126  3.9650 0.8111191      5.599790  
1 1 1 17  -17 1  f 75.277  2.7990 54793.03   4062.04   58216.00   5769.36   51428.21   5720.14   77.550  3.8644 72.865  4.0813 4.684891       5.620553  
1 1 1 17  -17 2  o 56.693  2.5196 31097.13   2751.74   28222.59   3909.54   33919.36   3873.81   53.931  3.7776 59.171  3.4044 -5.239979      5.085283  
1 1 1 17  -17 3  o 62.267  2.3450 37491.37   2814.81   42336.82   4483.65   34339.37   3616.24   66.122  3.5240 59.551  3.1557 6.570831       4.730389  
1 1 1 17  -17 4  o 117.094 3.5766 132518.09  8078.37   131310.20  11452.48  133714.30  11396.80  116.502 5.1026 117.569 5.0311 -1.066757      7.165814  
1 1 1 17  -17 5  o 59.047  2.2122 33713.14   2518.18   34571.23   3211.04   32342.40   4058.45   59.770  2.7895 57.759  3.6572 2.011555       4.599627  
1 1 1 17  -17 6  o 41.467  1.8030 16634.92   1440.43   15704.99   2627.85   17034.33   1722.21   40.184  3.4187 41.947  2.1330 -1.763111      4.029492  
1 1 1 17  -17 7  o 75.442  2.6213 55023.73   3813.28   54597.49   5108.80   55559.95   5730.10   75.112  3.5318 75.753  3.9303 -0.6409760     5.284020  
1 1 1 17  -17 8  o 66.829  2.6570 43192.64   3422.25   43903.73   4866.14   42496.74   4813.87   67.325  3.7576 66.233  3.7792 1.092216       5.329312  
1 1 1 17  -17 9  o 121.514 3.6547 142707.00  8566.80   142990.80  12137.09  142425.30  12093.60  121.579 5.1811 121.339 5.1728 0.2407532      7.321299  
1 1 1 17  -17 10 f 109.621 3.4106 116146.50  7211.55   116011.40  10221.59  116280.50  10175.91  109.503 4.8455 109.631 4.8180 -0.1283875     6.833197  
1 1 1 17  -17 11 o 24.748  1.8093 5945.63    858.775   7117.67    1613.88   5482.69    1014.30   26.966  3.1589 23.723  2.2405 3.242676       3.872755  
1 1 1 17  -17 12 o 68.527  2.6700 45412.66   3526.73   49691.11   5009.92   41209.79   4965.47   71.644  3.6328 65.208  3.9617 6.436424       5.375158  
1 1 1 17  -17 13 o 31.447  2.2922 9599.50    1382.49   9041.38    1979.15   10131.33   1931.99   30.407  3.4302 32.239  3.1430 -1.831928      4.652334  
1 1 1 17  -17 14 o 67.460  2.4142 44000.11   3140.10   38653.65   4856.94   47839.81   4116.02   63.143  4.0036 70.322  3.0380 -7.178951      5.025744  
1 1 1 17  -17 15 o 24.398  2.3321 5800.54    1085.50   5555.95    1556.81   6031.96    1514.33   23.733  3.5018 24.783  3.2416 -1.050455      4.771894  
1 1 1 17  -17 16 o 65.605  2.6301 41626.98   3325.58   38287.79   4736.33   44874.02   4670.51   62.847  3.9219 68.077  3.5649 -5.230152      5.299982  
1 1 1 17  -17 17 o 85.025  2.7739 69880.01   4548.60   74808.77   6443.00   64982.66   6422.44   87.937  3.8029 81.934  4.0716 6.002960       5.571387  
1 1 1 17  -17 18 o 52.325  2.4625 26496.02   2481.40   22913.25   3532.76   29984.91   3486.17   48.565  3.7969 55.630  3.2593 -7.065147      5.003909  
1 1 1 17  -17 19 o 58.236  2.2665 32797.51   2544.17   35392.59   4083.89   31151.56   3252.42   60.440  3.5140 56.721  2.9796 3.719177       4.607179  
1 1 1 17  -16 0  o 91.763  3.0929 81401.35   5473.22   76935.31   7762.63   85816.39   7718.17   89.147  4.5237 94.176  4.2547 -5.029938      6.210179  
1 1 1 17  -16 1  o 93.014  4.4218 83728.52   7920.14   83728.52   7920.14   0.0000     0.0000    93.014  4.4218 ?       ?      0.000000       4.421826  
1 1 1 17  -16 2  o 70.471  2.7193 48024.61   3693.87   45780.82   5242.18   50237.41   5205.86   68.742  3.9656 72.032  3.7553 -3.290085      5.461503  
1 1 1 17  -16 3  o 107.839 3.3842 112404.10  7039.24   123996.70  9981.32   100933.10  9928.87   113.227 4.5741 102.114 5.0505 11.11300       6.813915  
1 1 1 17  -16 4  o 50.857  3.4467 25089.88   3365.20   0.0000     0.0000    25089.88   3365.20   ?       ?      50.857  3.4467 0.000000       3.446675  
1 1 1 17  -16 5  o 81.274  2.8957 63864.30   4537.71   63161.75   6439.94   64557.04   6394.86   80.771  4.1424 81.665  4.0676 -0.8933563     5.805554  
1 1 1 17  -16 6  o 53.934  2.4765 28147.62   2572.63   29674.35   3655.65   26649.63   3621.09   55.329  3.4382 52.411  3.5994 2.917957       4.977648  
1 1 1 17  -16 7  o 39.122  2.3124 14830.38   1739.28   14458.23   2471.56   15195.49   2448.03   38.550  3.3532 39.537  3.2343 -0.9878120     4.658856  
1 1 1 17  -16 8  o 57.068  1.9490 31484.20   2144.85   31548.88   3036.25   31419.76   3030.30   57.093  2.7619 56.976  2.7622 0.1172371      3.906178  
1 1 1 17  -16 9  o 144.289 4.3536 201215.00  12117.43  212733.70  18082.96  191827.20  16324.86  148.294 6.3287 140.818 6.0168 7.475525       8.732367  
1 1 1 17  -16 10 o 77.647  2.8209 58293.28   4222.98   58818.12   5990.69   57774.87   5953.89   77.945  3.9931 77.248  4.0047 0.6967697      5.655302  
1 1 1 17  -16 11 o 64.091  2.6051 39729.32   3217.72   41594.38   4570.44   37896.41   4530.89   65.532  3.6255 62.533  3.7693 2.998726       5.229930  
1 1 1 17  -16 12 o 51.064  2.0954 25220.41   2061.98   24169.90   2594.81   27020.52   3396.68   49.958  2.6995 52.793  3.3488 -2.834904      4.301413  
1 1 1 17  -16 13 o 49.918  2.1105 24104.23   2030.00   21481.17   2551.30   28630.31   3351.34   47.082  2.8189 54.357  3.2067 -7.275711      4.269564  
1 1 1 17  -16 14 o 152.355 4.3022 224315.59  12645.65  226448.70  17912.61  222196.20  17854.84  153.018 6.0736 151.571 6.1123 1.447403       8.616786  
1 1 1 17  -16 15 o 67.343  2.4338 43847.98   3160.09   43112.33   4883.79   44377.82   4144.69   66.711  3.8066 67.718  3.1781 -1.007568      4.958904  
1 1 1 17  -16 16 o 21.659  1.8688 4563.65    774.076   5504.46    963.807   2853.99    1299.26   23.781  2.1208 16.855  4.0434 6.926359       4.565858  
1 1 1 17  -16 17 o 39.202  2.3285 14891.50   1754.92   13185.86   2502.17   16542.80   2461.99   36.781  3.5674 41.274  3.1117 -4.492939      4.733765  
1 1 1 17  -16 18 o 20.864  1.9788 4241.04    787.763   4920.28    1370.86   3906.16    962.564   22.336  3.2752 19.950  2.5571 2.386497       4.155226  
1 1 1 17  -16 19 o 47.280  2.4083 21641.01   2191.69   19293.28   3114.84   23943.11   3084.42   44.550  3.6524 49.691  3.2317 -5.140480      4.876919  
1 1 1 17  -15 0  o 101.514 3.2669 99610.35   6396.21   91256.26   9037.96   107992.80  9053.29   97.094  4.8352 105.661 4.4467 -8.566383      6.569033  
1 1 1 17  -15 1  o 49.916  1.9863 24097.20   1910.92   24944.78   2358.90   22479.12   3259.24   50.769  2.4128 48.120  3.5318 2.649445       4.277319  
1 1 1 17  -15 2  o 62.984  2.3418 38358.32   2843.47   36663.66   3673.37   40891.76   4491.38   61.541  3.1008 64.976  3.5933 -3.434879      4.746193  
1 1 1 17  -15 3  o 44.495  1.9422 19153.45   1664.93   22131.52   2945.88   17755.74   2018.17   47.767  3.2121 42.811  2.4513 4.955452       4.040591  
1 1 1 17  -15 4  o 49.946  2.4284 24145.06   2335.33   20461.86   3317.71   27762.16   3287.80   45.878  3.7780 53.525  3.1952 -7.646637      4.948040  
1 1 1 17  -15 5  o 31.933  2.2641 9895.88    1387.22   10571.59   1975.11   9238.05    1948.81   32.938  3.1431 30.750  3.3349 2.187920       4.582649  
1 1 1 17  -15 6  o 80.733  2.8825 63017.11   4487.00   64483.22   6366.91   61570.48   6324.47   81.619  4.0520 79.746  4.1206 1.872841       5.779121  
1 1 1 17  -15 7  o 21.577  1.2978 4511.60    538.265   4468.32    766.148   4553.80    756.389   21.430  1.8699 21.639  1.8270 -0.2092171     2.614316  
1 1 1 17  -15 8  o 63.475  3.7005 39037.16   4516.50   39037.16   4516.50   0.0000     0.0000    63.475  3.7005 ?       ?      0.000000       3.700469  
1 1 1 17  -15 9  o 28.747  2.2756 8029.66    1253.02   8489.01    1806.03   7603.34    1739.89   29.474  3.2255 27.867  3.2968 1.607613       4.612189  
1 1 1 17  -15 10 o 52.484  2.4568 26657.05   2483.31   25038.74   3523.36   28254.54   3500.62   50.794  3.6155 53.988  3.3744 -3.194447      4.945530  
1 1 1 17  -15 11 o 87.531  2.9883 74067.81   5044.12   74627.88   7151.03   73513.23   7116.02   87.811  4.2293 87.150  4.2408 0.6603241      5.989252  
1 1 1 17  -15 12 o 77.606  2.6867 58225.63   4020.58   61795.53   5995.21   55307.79   5420.10   79.903  3.8969 75.590  3.7243 4.312515       5.390444  
1 1 1 17  -15 13 o 63.386  2.5893 38860.47   3162.88   45029.77   4492.76   32798.65   4453.46   68.203  3.4219 58.144  3.9903 10.05870       5.256581  
1 1 1 17  -15 14 o 21.791  1.8615 4618.69    775.888   5641.37    968.629   2787.69    1296.08   24.079  2.1041 16.660  4.0649 7.419016       4.577191  
1 1 1 17  -15 15 o 85.359  2.9463 70439.16   4849.62   68709.65   6881.90   72145.21   6835.12   84.248  4.2435 86.340  4.1111 -2.092178      5.908284  
1 1 1 17  -15 16 o 69.939  2.4956 47292.20   3365.33   46924.36   5147.16   47566.86   4447.68   69.605  3.8441 70.109  3.2942 -0.5043411     5.062445  
1 1 1 17  -15 17 o 26.675  2.2981 6921.85    1172.35   8144.33    1676.55   5752.15    1639.97   28.881  3.0520 24.139  3.6303 4.742739       4.742742  
1 1 1 17  -15 18 o 8.8749  2.8350 742.099    548.455   613.412    773.018   872.542    778.273   9.0548  3.3443 9.9316  3.3861 -0.8767519     4.759188  
1 1 1 17  -15 19 o 43.237  2.3646 18105.44   1966.89   19616.10   2796.44   16626.43   2766.99   44.955  3.2428 41.348  3.4980 3.607494       4.769881  
1 1 1 17  -14 0  o 60.779  2.2989 35720.93   2693.52   38740.40   4325.61   33808.67   3442.34   63.241  3.5561 59.094  3.0264 4.146427       4.669584  
1 1 1 17  -14 1  o 118.770 3.6124 136337.80  8276.21   129780.30  11723.76  142851.91  11685.00  115.813 5.2555 121.528 4.9894 -5.715149      7.246650  
1 1 1 17  -14 2  o 134.959 3.9459 176025.70  10273.42  169226.91  14545.87  182792.80  14511.81  132.261 5.7083 137.479 5.4768 -5.217987      7.910716  
1 1 1 17  -14 3  o 73.424  2.7629 52130.66   3910.76   47755.05   5544.61   56462.47   5516.79   70.205  4.1075 76.376  3.7517 -6.171021      5.562983  
1 1 1 17  -14 4  o 57.699  3.5671 32269.24   3955.36   0.0000     0.0000    32269.24   3955.36   ?       ?      57.699  3.5671 0.000000       3.567133  
1 1 1 17  -14 5  o 112.288 3.4707 121865.80  7517.24   127571.70  10658.38  116218.10  10603.80  114.841 4.8165 109.593 5.0235 5.248039       6.959473  
1 1 1 17  -14 6  o 47.858  3.4280 22229.87   3147.35   22229.87   3147.35   0.0000     0.0000    47.858  3.4280 ?       ?      0.000000       3.428023  
1 1 1 17  -14 7  o 109.400 4.8485 115795.10  10218.33  115795.10  10218.33  0.0000     0.0000    109.400 4.8485 ?       ?      0.000000       4.848542  
1 1 1 17  -14 8  o 70.306  2.7053 47799.71   3666.24   47927.27   5197.99   47673.43   5171.81   70.347  3.8407 70.160  3.8315 0.1865921      5.425095  
1 1 1 17  -14 9  o 52.948  2.0875 27112.63   2130.32   26620.91   2667.81   27977.92   3539.00   52.440  2.6428 53.719  3.4293 -1.278839      4.329465  
1 1 1 17  -14 10 o 98.298  3.1747 93399.01   6018.79   97505.74   8492.98   89255.58   8530.86   100.392 4.3912 96.032  4.6134 4.359970       6.369122  
1 1 1 17  -14 11 o 134.501 4.0840 174845.00  10595.94  176090.41  15682.75  173799.09  14372.67  134.907 6.0347 134.045 5.5642 0.8619995      8.208446  
1 1 1 17  -14 12 o 110.177 3.4717 117330.20  7377.63   123394.90  10620.02  111673.50  10256.55  112.939 4.8807 107.427 4.9571 5.511894       6.956581  
1 1 1 17  -14 13 o 51.983  2.0278 26132.32   2031.78   21956.17   3393.94   28464.93   2536.52   47.539  3.7266 54.240  2.4277 -6.701328      4.447569  
1 1 1 17  -14 14 o 145.314 4.3578 204081.50  12215.54  205292.09  16453.97  202594.91  18233.52  145.692 5.8599 144.701 6.5418 0.9910126      8.782562  
1 1 1 17  -14 15 o 97.699  3.1543 92264.23   5943.73   98848.02   8395.56   85648.52   8415.90   101.086 4.3105 94.066  4.6472 7.020111       6.338490  
1 1 1 17  -14 16 o 80.149  2.8513 62107.30   4406.27   66055.64   6256.98   58222.85   6206.14   82.616  3.9330 77.539  4.1597 5.076416       5.724624  
1 1 1 17  -14 17 o 32.441  1.8085 10193.61   1128.51   9741.41    1359.04   11197.86   2025.31   31.683  2.2355 33.910  3.1279 -2.226534      3.844616  
1 1 1 17  -14 18 o 68.151  2.6619 44916.84   3496.76   47912.04   4968.22   41976.61   4922.43   70.345  3.6698 65.818  3.8900 4.526550       5.347823  
1 1 1 17  -14 19 o 67.358  2.4545 43869.16   3187.49   45594.68   4910.66   42612.83   4190.18   68.615  3.7198 66.350  3.2803 2.265259       4.959535  
1 1 1 17  -13 0  o 47.060  2.0062 21423.20   1819.11   19619.74   2227.93   25030.28   3150.83   45.003  2.5742 50.811  3.2277 -5.808502      4.128501  
1 1 1 17  -13 1  o 132.819 4.0388 170498.91  10347.60  164255.50  15250.86  175824.91  14085.88  130.283 6.0782 134.831 5.4206 -4.547882      8.144199  
1 1 1 17  -13 2  o 42.110  1.8980 17157.04   1539.53   15910.64   1858.29   19884.60   2748.99   40.522  2.3851 45.269  3.1644 -4.746731      3.962592  
1 1 1 17  -13 3  o 118.028 5.0940 134765.50  11583.86  134765.50  11583.86  0.0000     0.0000    118.028 5.0940 ?       ?      0.000000       5.094034  
1 1 1 17  -13 4  o 63.306  3.7039 38830.34   4508.50   38830.34   4508.50   0.0000     0.0000    63.306  3.7039 ?       ?      0.000000       3.703904  
1 1 1 17  -13 5  o 114.951 3.6736 127723.20  8144.72   120197.10  11519.09  135247.41  11517.66  111.441 5.3681 118.241 5.0556 -6.800285      7.373987  
1 1 1 17  -13 6  o 88.996  2.9541 76562.51   5070.10   76627.66   7365.31   76503.84   6989.82   88.979  4.2989 88.917  4.0814 0.6182861E-01  5.927810  
1 1 1 17  -13 7  o 60.523  2.2861 35421.05   2667.26   38288.72   4277.03   33596.04   3412.02   62.871  3.5369 58.909  3.0092 3.962322       4.643750  
1 1 1 17  -13 8  o 44.716  1.8831 19341.64   1622.54   19001.62   2875.17   19500.52   1965.41   44.231  3.3919 44.881  2.2750 -0.6508293     4.084138  
1 1 1 17  -13 9  o 52.191  2.4426 26360.19   2455.15   25538.75   3483.00   27171.44   3461.31   51.306  3.5369 52.937  3.4038 -1.630875      4.908664  
1 1 1 17  -13 10 o 101.929 3.2610 100423.60  6410.97   95020.79   9080.18   105793.90  9052.84   99.085  4.7591 104.576 4.4930 -5.490250      6.544968  
1 1 1 17  -13 11 o 94.037  3.1072 85480.58   5635.11   94563.62   7986.15   76474.09   7952.44   98.872  4.1920 88.872  4.6496 10.00000       6.260367  
1 1 1 17  -13 12 o 90.626  3.0415 79395.91   5315.67   83675.19   7536.65   75159.82   7498.49   92.994  4.2075 88.114  4.4207 4.879440       6.102863  
1 1 1 17  -13 13 o 67.138  2.4292 43581.66   3144.41   43023.96   4142.17   44340.11   4830.49   66.673  3.2266 67.662  3.7109 -0.9896469     4.917488  
1 1 1 17  -13 14 o 75.138  2.7680 54589.48   4009.65   59122.62   5691.33   50122.10   5649.91   78.157  3.7819 71.931  4.0840 6.226257       5.566094  
1 1 1 17  -13 15 o 17.381  2.4778 2975.87    808.157   3658.32    1159.67   2331.50    1126.85   19.201  3.2427 15.243  3.8325 3.957994       5.020305  
1 1 1 17  -13 16 o 28.904  2.2860 8117.35    1265.67   7147.86    1802.21   9060.84    1777.88   26.976  3.5451 30.479  3.0619 -3.503185      4.684299  
1 1 1 17  -13 17 o 23.182  1.7707 5219.56    786.750   3544.92    1405.64   5983.52    949.391   18.804  3.9941 24.813  1.9981 -6.008625      4.466072  
1 1 1 17  -13 18 o 42.073  1.9333 17128.45   1566.60   18429.37   2723.69   16485.30   1915.08   43.565  3.2610 41.248  2.4147 2.317173       4.057653  
1 1 1 17  -13 19 o 71.406  3.8540 49378.30   5294.97   49378.30   5294.97   0.0000     0.0000    71.406  3.8540 ?       ?      0.000000       3.853984  
1 1 1 17  -12 0  o 33.026  2.2792 10582.04   1444.77   11534.67   2052.77   9646.94    2033.80   34.421  3.1220 31.424  3.4057 2.997183       4.620152  
1 1 1 17  -12 1  o 112.220 3.4761 121718.50  7524.36   127012.40  10661.38  116464.70  10620.85  114.588 4.8286 109.709 5.0262 4.878731       6.969816  
1 1 1 17  -12 2  o 194.950 5.2731 367251.19  19834.34  373976.00  28072.70  360548.09  28027.34  196.659 7.4049 193.086 7.5307 3.572830       10.56139  
1 1 1 17  -12 3  o 143.733 4.2851 199663.41  11881.31  174848.50  17680.38  220097.41  16043.97  134.391 6.8347 150.875 5.5156 -16.48410      8.782685  
1 1 1 17  -12 4  o 12.428  2.5183 1545.76    583.709   1918.66    831.919   1184.18    819.207   13.820  3.1827 11.116  3.4535 2.704164       4.696384  
1 1 1 17  -12 5  o 35.156  2.2793 11984.30   1539.15   13412.76   2189.69   10589.27   2163.92   37.142  3.0804 32.935  3.4534 4.207375       4.627622  
1 1 1 17  -12 6  o 67.866  3.8011 44613.12   4961.98   44613.12   4961.98   0.0000     0.0000    67.866  3.8011 ?       ?      0.000000       3.801131  
1 1 1 17  -12 7  f 73.439  3.4299 52191.53   4851.13   52191.53   4851.13   0.0000     0.0000    73.439  3.4299 ?       ?      0.000000       3.429950  
1 1 1 17  -12 8  o 104.207 4.7022 105070.50  9438.63   105070.50  9438.63   0.0000     0.0000    104.207 4.7022 ?       ?      0.000000       4.702198  
1 1 1 17  -12 9  o 66.807  3.7686 43233.66   4842.48   43233.66   4842.48   0.0000     0.0000    66.807  3.7686 ?       ?      0.000000       3.768613  
1 1 1 17  -12 10 o 75.944  3.9679 55843.38   5799.25   55843.38   5799.25   0.0000     0.0000    75.944  3.9679 ?       ?      0.000000       3.967865  
1 1 1 17  -12 11 o 96.295  4.4794 89732.60   8307.35   89732.60   8307.35   0.0000     0.0000    96.295  4.4794 ?       ?      0.000000       4.479388  
1 1 1 17  -12 12 o 86.503  4.2218 72426.63   7031.46   72426.63   7031.46   0.0000     0.0000    86.503  4.2218 ?       ?      0.000000       4.221794  
1 1 1 17  -12 13 o 69.783  3.2978 47126.57   4431.67   47126.57   4431.67   0.0000     0.0000    69.783  3.2978 ?       ?      0.000000       3.297765  
1 1 1 17  -12 14 o 30.833  1.7642 9209.89    1046.10   10646.64   1960.92   8638.35    1236.79   33.059  3.1078 29.832  2.1614 3.227728       3.785559  
1 1 1 17  -12 15 o 69.670  3.8205 47010.98   5120.73   47010.98   5120.73   0.0000     0.0000    69.670  3.8205 ?       ?      0.000000       3.820495  
1 1 1 17  -12 16 f 44.321  2.3559 19021.61   2009.29   21253.41   2859.19   16844.00   2824.26   46.807  3.1819 41.615  3.5480 5.192253       4.765797  
1 1 1 17  -12 17 o 60.663  2.5490 35597.05   2979.54   34864.38   4234.00   36315.84   4193.70   59.976  3.6731 61.223  3.5623 -1.246853      5.116807  
1 1 1 17  -12 18 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 17  -12 19 o 12.549  2.5135 1575.11    587.884   1655.04    837.390   1497.44    825.524   12.855  3.3424 12.267  3.3778 0.5878296      4.751932  
1 1 1 17  -11 0  o 8.0768  2.4658 630.513    419.852   213.508    596.338   1040.39    591.216   7.0794  2.8476 10.242  2.8731 -3.162396      4.045197  
1 1 1 17  -11 1  o 217.054 5.7824 455244.19  24216.96  484825.59  34271.61  425744.41  34224.36  223.934 7.9373 209.808 8.4640 14.12639       11.60345  
1 1 1 17  -11 2  o 64.551  2.6284 40301.98   3269.75   34433.53   4637.02   46105.61   4611.33   59.578  4.0543 69.013  3.4711 -9.434364      5.337207  
1 1 1 17  -11 3  o 50.673  2.4361 24852.15   2377.05   23889.82   3373.42   25801.19   3350.02   49.614  3.5441 51.581  3.3817 -1.967205      4.898623  
1 1 1 17  -11 4  o 57.396  2.2431 31858.06   2481.50   28522.57   3157.01   37250.64   4014.16   54.265  3.0245 62.020  3.3641 -7.754463      4.523744  
1 1 1 17  -11 5  o 109.360 3.4137 115596.30  7200.87   109769.60  10203.03  121378.80  10164.23  106.505 4.9743 112.018 4.7090 -5.513588      6.849685  
1 1 1 17  -11 6  o 44.394  1.8514 19063.10   1583.80   17365.62   2823.15   19842.70   1913.23   42.264  3.4900 45.278  2.1945 -3.014481      4.122589  
1 1 1 17  -11 7  o 46.235  3.3971 20753.19   3012.08   20753.19   3012.08   0.0000     0.0000    46.235  3.3971 ?       ?      0.000000       3.397080  
1 1 1 17  -11 8  o 67.275  2.6573 43771.04   3445.64   44574.99   4892.40   42979.78   4853.58   67.840  3.7489 66.609  3.7888 1.230988       5.329983  
1 1 1 17  -11 9  o 84.529  2.9433 69077.38   4797.34   70090.34   6803.62   68075.77   6765.48   85.097  4.1525 83.860  4.1908 1.236717       5.899640  
1 1 1 17  -11 10 o 34.160  2.2632 11317.38   1484.62   10642.80   2109.90   11978.92   2089.39   33.029  3.3542 35.083  3.1162 -2.054108      4.578361  
1 1 1 17  -11 11 o 85.837  2.9608 71229.79   4900.69   70852.48   6949.89   71602.94   6911.50   85.556  4.2193 86.011  4.1734 -0.4552460     5.934593  
1 1 1 17  -11 12 o 52.385  2.4507 26555.97   2472.44   25931.67   3515.12   27167.25   3478.29   51.701  3.5420 52.932  3.4210 -1.230988      4.924283  
1 1 1 17  -11 13 o 68.390  2.4582 45221.89   3241.46   44280.11   4280.58   46487.89   4962.99   67.638  3.2869 69.286  3.7228 -1.647530      4.966146  
1 1 1 17  -11 14 o 9.5784  2.7738 903.373    542.485   807.149    778.597   994.158    756.269   9.7084  3.3835 10.315  3.3324 -0.6062784     4.749017  
1 1 1 17  -11 15 o 92.265  3.0730 82291.66   5467.90   78332.97   7758.19   86198.90   7707.60   89.957  4.4799 94.387  4.2392 -4.430344      6.167669  
1 1 1 17  -11 16 o 16.203  2.4605 2592.85    745.758   3961.02    1099.86   1428.53    1014.61   20.043  2.9279 12.249  3.8491 7.794043       4.836137  
1 1 1 17  -11 17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 17  -11 18 o 21.292  2.2586 4426.69    914.559   5165.19    1306.53   3717.19    1280.62   22.930  3.0240 19.314  3.5646 3.616011       4.674544  
1 1 1 17  -11 19 o 26.990  2.2383 7082.47    1156.21   7311.41    1646.80   6859.90    1623.71   27.333  3.1791 26.456  3.2460 0.8772259      4.543458  
1 1 1 17  -10 0  o 81.576  2.7616 64331.16   4344.37   59080.96   6447.92   68695.95   5879.13   78.103  4.2913 84.268  3.6210 -6.165184      5.614932  
1 1 1 17  -10 1  o 43.948  2.3636 18703.62   1998.65   17560.51   2842.55   19821.29   2810.74   42.502  3.4940 45.191  3.2422 -2.689243      4.766508  
1 1 1 17  -10 2  o 154.939 4.3753 231989.70  13078.79  234852.80  18520.13  229141.20  18472.36  155.833 6.1662 153.921 6.2272 1.912064       8.763537  
1 1 1 17  -10 3  o 70.680  2.7170 48309.97   3701.71   47987.50   5254.19   48627.77   5216.02   70.389  3.8802 70.862  3.8257 -0.4724045     5.449040  
1 1 1 17  -10 4  o 70.880  2.5240 48573.32   3449.49   46365.30   4564.51   51513.54   5267.24   69.209  3.4257 72.944  3.7517 -3.734154      5.080426  
1 1 1 17  -10 5  o 100.332 3.2368 97304.59   6263.44   95456.86   8877.46   99136.09   8838.34   99.318  4.6412 101.223 4.5328 -1.904961      6.487439  
1 1 1 17  -10 6  o 71.432  3.8762 49414.98   5327.16   49414.98   5327.16   0.0000     0.0000    71.432  3.8762 ?       ?      0.000000       3.876189  
1 1 1 17  -10 7  o 52.289  2.4469 26459.15   2464.04   26498.05   3504.22   26421.09   3465.46   52.269  3.4916 52.194  3.4575 0.7402802E-01  4.913783  
1 1 1 17  -10 8  o 87.335  2.9957 73738.07   5045.15   69411.31   7158.63   78008.00   7111.46   84.670  4.3930 89.787  4.1121 -5.116867      6.017289  
1 1 1 17  -10 9  o 120.213 3.6325 139668.30  8423.35   135376.30  11937.73  143924.09  11887.25  118.289 5.2387 121.981 5.0571 -3.692101      7.281365  
1 1 1 17  -10 10 o 45.058  2.3637 19657.87   2049.62   17449.63   2913.27   21822.17   2884.15   42.358  3.5953 47.433  3.1666 -5.075413      4.791019  
1 1 1 17  -10 11 o 43.043  2.3390 17942.68   1936.96   16165.48   2753.79   19682.89   2724.99   40.763  3.5329 45.038  3.1529 -4.275101      4.735210  
1 1 1 17  -10 12 o 22.067  1.7628 4732.06    744.984   8155.82    1546.76   3697.92    850.081   28.927  2.8039 19.433  2.3103 9.494318       3.633118  
1 1 1 17  -10 13 o 22.794  1.8908 5051.59    824.862   3957.33    985.169   7617.51    1508.59   20.077  2.6021 27.944  2.8347 -7.867044      3.847873  
1 1 1 17  -10 14 o 121.014 3.6434 141535.20  8505.08   131916.59  12061.85  151046.59  11994.44  116.759 5.3636 124.971 4.9798 -8.212074      7.318879  
1 1 1 17  -10 15 o 75.393  3.9618 55037.82   5748.12   55037.82   5748.12   0.0000     0.0000    75.393  3.9618 ?       ?      0.000000       3.961782  
1 1 1 17  -10 16 o 88.906  4.2455 76497.50   7268.27   0.0000     0.0000    76497.50   7268.27   ?       ?      88.906  4.2455 0.000000       4.245503  
1 1 1 17  -10 17 o 72.964  2.7312 51478.97   3841.79   52661.34   5465.74   50324.39   5401.07   73.749  3.8510 72.087  3.8941 1.661827       5.476696  
1 1 1 17  -10 18 o 5.8300  2.2441 212.710    356.300   287.172    517.747   145.721    491.078   6.9486  2.6970 6.3225  2.5693 0.6261125      3.724925  
1 1 1 17  -10 19 o 79.448  2.8448 61027.21   4357.77   60882.12   6189.02   61169.86   6136.96   79.301  4.0547 79.491  4.0106 -0.1898956     5.703128  
1 1 1 17  -9  0  o 125.095 3.7476 151240.41  9043.38   144462.50  12788.51  158019.80  12790.03  122.194 5.4329 127.820 5.1922 -5.626022      7.514957  
1 1 1 17  -9  1  o 118.870 3.7132 136572.91  8513.55   128839.10  11772.18  145052.70  12326.92  115.390 5.2969 122.453 5.2246 -7.062965      7.440009  
1 1 1 17  -9  2  o 243.999 6.4179 575278.31  30215.79  576351.62  42757.97  574207.62  42705.24  244.143 9.0845 243.687 9.0904 0.4553833      12.85158  
1 1 1 17  -9  3  o 73.223  2.7609 51846.25   3897.17   49201.67   5530.87   54453.96   5492.19   71.268  4.0350 74.999  3.8043 -3.731155      5.545667  
1 1 1 17  -9  4  o 148.793 4.4617 213971.91  12806.29  220008.00  19158.99  209096.91  17217.78  150.801 6.5946 147.029 6.0769 3.772018       8.967586  
1 1 1 17  -9  5  o 79.185  4.0586 60705.17   6185.79   60705.17   6185.79   0.0000     0.0000    79.185  4.0586 ?       ?      0.000000       4.058570  
1 1 1 17  -9  6  o 32.239  2.2611 10085.64   1398.85   9970.62    1990.30   10197.93   1966.46   31.967  3.2700 32.341  3.1900 -0.3741055     4.568220  
1 1 1 17  -9  7  o 71.879  3.8528 50031.87   5328.68   0.0000     0.0000    50031.87   5328.68   ?       ?      71.879  3.8528 0.000000       3.852827  
1 1 1 17  -9  8  f 15.993  2.3494 2522.53    704.013   2369.98    1003.28   2670.51    988.146   15.362  3.4645 16.343  3.2453 -0.9805212     4.747108  
1 1 1 17  -9  9  o 167.050 6.5824 269877.09  21193.73  269877.09  21193.73  0.0000     0.0000    167.050 6.5824 ?       ?      0.000000       6.582372  
1 1 1 17  -9  10 o 38.728  2.3046 14533.98   1715.88   12850.31   2441.65   16176.81   2411.86   36.309  3.5264 40.814  3.0827 -4.504868      4.683880  
1 1 1 17  -9  11 o 67.978  2.6675 44689.31   3495.06   44783.04   4969.17   44597.55   4916.78   67.995  3.7993 67.856  3.7668 0.1395950      5.350083  
1 1 1 17  -9  12 o 75.499  2.7913 55115.41   4062.77   51820.49   5784.46   58323.29   5707.56   73.142  4.1117 77.624  3.8191 -4.482208      5.611720  
1 1 1 17  -9  13 f 71.924  2.7286 50023.59   3783.20   52436.41   5388.43   47677.97   5312.87   73.593  3.8043 70.158  3.9370 3.435249       5.474740  
1 1 1 17  -9  14 o 104.428 4.7101 105515.10  9474.51   105515.10  9474.51   0.0000     0.0000    104.428 4.7101 ?       ?      0.000000       4.710104  
1 1 1 17  -9  15 o 55.472  3.4920 29831.19   3721.98   0.0000     0.0000    29831.19   3721.98   ?       ?      55.472  3.4920 0.000000       3.492022  
1 1 1 17  -9  16 o 106.843 3.3523 110337.60  6908.46   111435.30  9816.46   109260.50  9724.28   107.322 4.7480 106.267 4.7504 1.054581       6.716403  
1 1 1 17  -9  17 o 56.085  2.4825 30432.83   2682.14   33524.91   3830.73   27459.28   3756.59   58.825  3.3863 53.200  3.6791 5.625851       5.000260  
1 1 1 17  -9  18 o 38.019  2.2879 14007.49   1672.01   16534.88   2394.05   11600.84   2336.17   41.270  3.0248 34.478  3.5597 6.792240       4.671271  
1 1 1 17  -9  19 o 58.755  2.5259 33395.20   2859.35   35338.59   4075.24   31510.77   4012.94   60.394  3.5092 57.008  3.6644 3.386070       5.073685  
1 1 1 17  -8  0  o 154.892 4.3832 231849.70  13098.15  240744.59  18524.70  222957.00  18522.46  157.781 6.0909 151.822 6.3313 5.959610       8.785447  
1 1 1 17  -8  1  f 92.857  3.1133 83352.88   5575.07   80022.21   7891.60   86671.30   7877.08   90.923  4.5084 94.642  4.3211 -3.719704      6.244809  
1 1 1 17  -8  2  o 73.998  3.9541 53024.37   5630.16   53024.37   5630.16   0.0000     0.0000    73.998  3.9541 ?       ?      0.000000       3.954139  
1 1 1 17  -8  3  f 172.173 4.7576 286456.69  15803.89  289851.59  22382.59  283081.50  22317.70  173.126 6.7072 171.087 6.7680 2.039307       9.528504  
1 1 1 17  -8  4  o 93.074  3.1038 83741.43   5571.10   84034.48   7906.52   83452.47   7851.21   93.185  4.4060 92.861  4.3904 0.3232346      6.219993  
1 1 1 17  -8  5  f 78.507  4.0486 59672.21   6117.56   59672.21   6117.56   0.0000     0.0000    78.507  4.0486 ?       ?      0.000000       4.048633  
1 1 1 17  -8  6  o 154.728 4.3681 231358.00  13039.52  227449.91  18471.16  235240.41  18410.33  153.350 6.2502 155.963 6.1243 -2.613373      8.750524  
1 1 1 17  -8  7  o 208.082 5.5716 418387.09  22369.31  424021.69  31672.49  412779.19  31597.62  209.406 7.8457 206.604 7.9340 2.802078       11.15812  
1 1 1 17  -8  8  o 101.725 3.2593 100022.50  6394.74   99571.45   9066.28   100469.10  9020.96   101.441 4.6402 101.900 4.5959 -0.4591980     6.530962  
1 1 1 17  -8  9  o 99.176  3.2153 95075.34   6150.09   95900.04   8729.40   94262.57   8666.03   99.553  4.5525 98.698  4.5589 0.8556747      6.442719  
1 1 1 17  -8  10 o 44.588  2.3646 19251.12   2028.86   16245.79   2887.42   22181.98   2851.41   40.850  3.7001 47.829  3.1038 -6.978207      4.829532  
1 1 1 17  -8  11 o 48.392  2.4329 22669.20   2266.33   22669.20   2266.33   0.0000     0.0000    48.392  2.4329 ?       ?      0.000000       2.432868  
1 1 1 17  -8  12 o 45.471  2.3721 20019.43   2075.88   19889.58   2956.96   20145.62   2914.96   45.257  3.4083 45.554  3.3365 -0.2973175     4.769569  
1 1 1 17  -8  13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 17  -8  14 o 56.002  2.4969 30343.93   2693.67   28958.58   3849.25   31673.41   3770.82   54.640  3.6691 57.170  3.4312 -2.529671      5.023463  
1 1 1 17  -8  15 o 59.511  2.2781 34247.23   2613.30   38403.49   4214.96   31651.85   3330.76   62.969  3.4796 57.173  3.0274 5.795425       4.612270  
1 1 1 17  -8  16 o 47.593  2.3859 21927.10   2185.91   24245.85   3132.64   19726.71   3051.65   50.003  3.2618 45.060  3.5351 4.942680       4.810017  
1 1 1 17  -8  17 o 62.640  2.5792 37952.02   3113.35   40836.39   4453.03   35193.88   4354.51   64.934  3.5647 60.254  3.7609 4.679245       5.181846  
1 1 1 17  -8  18 o 22.493  2.2640 4935.00    970.120   5168.14    1397.91   4718.42    1347.40   22.907  3.2512 21.861  3.2936 1.045229       4.628006  
1 1 1 17  -7  0  o 140.390 4.0692 190474.91  11020.81  180645.00  15589.77  200294.80  15581.79  136.649 5.9216 143.915 5.6172 -7.265701      8.161959  
1 1 1 17  -7  1  o 71.736  2.7509 49763.70   3803.95   41720.08   5382.67   57788.96   5376.53   65.592  4.2725 77.277  3.6127 -11.68433      5.595163  
1 1 1 17  -7  2  f 173.590 6.8000 291415.81  22751.95  291415.81  22751.95  0.0000     0.0000    173.590 6.8000 ?       ?      0.000000       6.799955  
1 1 1 17  -7  3  o 90.743  3.0637 79601.48   5361.28   85229.96   7613.72   74065.87   7550.66   93.855  4.2113 87.466  4.4851 6.389503       6.152298  
1 1 1 17  -7  4  o 192.987 7.4196 360162.81  27601.36  360162.81  27601.36  0.0000     0.0000    192.987 7.4196 ?       ?      0.000000       7.419621  
1 1 1 17  -7  5  o 48.884  2.4168 23130.60   2274.54   21241.06   3236.43   24974.73   3197.30   46.762  3.6117 50.751  3.2797 -3.988724      4.878659  
1 1 1 17  -7  6  o 128.984 3.8141 160787.41  9490.38   164306.50  13458.05  157306.30  13385.09  130.335 5.3582 127.520 5.4477 2.815239       7.641212  
1 1 1 17  -7  7  o 102.852 3.2844 102250.70  6515.44   104962.90  9250.71   99580.88   9178.17   104.158 4.6103 101.443 4.6977 2.714890       6.582036  
1 1 1 17  -7  8  o 93.529  3.1106 84560.63   5610.58   81871.16   7969.89   87202.92   7899.69   91.970  4.5009 94.933  4.3202 -2.962830      6.238753  
1 1 1 17  -7  9  o 52.202  3.5055 26431.80   3513.50   26431.80   3513.50   0.0000     0.0000    52.202  3.5055 ?       ?      0.000000       3.505493  
1 1 1 17  -7  10 f 146.496 4.1916 207399.41  11846.37  203483.70  16793.26  211278.00  16713.62  145.042 6.0083 147.804 5.8670 -2.762115      8.397751  
1 1 1 17  -7  11 o 13.653  2.5391 1858.00    644.828   480.134    897.488   3328.22    927.079   9.1006  3.5456 18.371  2.6931 -9.270135      4.452418  
1 1 1 17  -7  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 17  -7  13 o 78.955  2.8464 60273.22   4333.08   63708.74   6181.83   56954.99   6075.38   81.130  3.9575 76.690  4.1172 4.439980       5.710726  
1 1 1 17  -7  14 o 35.453  2.2865 12187.00   1557.13   13449.96   2238.41   11002.76   2167.52   37.189  3.1462 33.586  3.3881 3.603245       4.623602  
1 1 1 17  -7  15 o 74.033  2.7582 52997.29   3936.54   59604.20   5628.19   46669.60   5507.98   78.478  3.7242 69.399  4.1284 9.079887       5.559943  
1 1 1 17  -7  16 o 30.135  2.2587 8818.25    1304.92   8984.92    1881.68   8663.84    1811.22   30.329  3.2639 29.783  3.1991 0.5461998      4.570297  
1 1 1 17  -7  17 o 43.837  1.9010 18590.58   1605.52   18276.54   1967.82   19215.87   2776.71   43.442  2.3543 44.491  3.2542 -1.048901      4.016555  
1 1 1 17  -7  18 o 23.961  2.2634 5593.18    1034.92   5678.42    1496.22   5515.00    1433.02   24.024  3.3131 23.682  3.2164 0.3417397      4.617534  
1 1 1 17  -6  0  o 135.408 3.9594 177199.50  10342.76  190210.50  14640.62  164237.41  14613.16  140.247 5.4157 130.288 5.8225 9.959518       7.951805  
1 1 1 17  -6  1  o 123.829 3.7221 148195.00  8890.84   140608.30  12578.58  155769.50  12568.53  120.550 5.4168 126.907 5.1389 -6.356895      7.466598  
1 1 1 17  -6  2  o 42.303  2.3591 17333.93   1919.70   16098.63   2724.65   18551.63   2705.18   40.681  3.5021 43.713  3.2272 -3.032059      4.762354  
1 1 1 17  -6  3  o 175.641 4.8435 298113.50  16413.34  288817.31  23250.72  307347.91  23173.42  172.805 6.9814 178.281 6.7428 -5.475388      9.705944  
1 1 1 17  -6  4  o 148.091 5.9751 212112.30  17053.40  0.0000     0.0000    212112.30  17053.40  ?       ?      148.091 5.9751 0.000000       5.975084  
1 1 1 17  -6  5  o 99.419  3.2276 95542.16   6188.80   94322.18   8791.82   96740.44   8713.28   98.726  4.6241 99.991  4.5240 -1.264893      6.469031  
1 1 1 17  -6  6  o 77.107  2.8252 57486.99   4199.87   56458.62   5975.21   58491.14   5904.45   76.357  4.0667 77.730  3.9463 -1.372322      5.666673  
1 1 1 17  -6  7  o 26.492  1.5987 6801.48    814.135   6643.16    944.196   7260.32    1607.44   26.162  1.8814 27.244  3.1109 -1.081890      3.635546  
1 1 1 17  -6  8  o 29.888  2.2503 8674.54    1289.34   8888.93    1844.64   8469.74    1802.88   30.170  3.2155 29.441  3.2236 0.7291355      4.553106  
1 1 1 17  -6  9  o 53.691  2.4715 27894.48   2555.81   27512.73   3644.63   28263.85   3585.04   53.259  3.5640 53.992  3.4564 -0.7323227     4.964732  
1 1 1 17  -6  10 o 135.574 5.6245 177786.80  14694.21  177786.80  14694.21  0.0000     0.0000    135.574 5.6245 ?       ?      0.000000       5.624503  
1 1 1 17  -6  11 o 66.543  3.7418 42892.06   4789.15   0.0000     0.0000    42892.06   4789.15   ?       ?      66.543  3.7418 0.000000       3.741785  
1 1 1 17  -6  12 o 43.904  1.8351 18645.21   1552.52   14994.10   2786.23   20289.28   1869.67   39.230  3.7222 45.790  2.1200 -6.560139      4.283626  
1 1 1 17  -6  13 o 33.947  2.2949 11178.34   1495.66   8680.41    2147.04   13533.30   2084.69   29.738  3.8272 37.323  2.9153 -7.585566      4.811071  
1 1 1 17  -6  14 o 75.229  2.7783 54721.77   4029.49   63494.59   5764.20   46337.50   5635.11   81.006  3.6943 69.143  4.2405 11.86255       5.624042  
1 1 1 17  -6  15 o 25.816  2.2634 6484.82    1117.03   6805.98    1613.88   6189.48    1547.63   26.351  3.2395 25.106  3.2695 1.244328       4.602628  
1 1 1 17  -6  16 o 18.822  3.4528 3528.96    1208.80   3528.96    1208.80   0.0000     0.0000    18.822  3.4528 ?       ?      0.000000       3.452813  
1 1 1 17  -6  17 o 31.696  2.2715 9750.94    1381.20   9068.13    1998.36   10375.48   1911.17   30.449  3.4596 32.636  3.0683 -2.186636      4.624252  
1 1 1 17  -6  18 o 53.890  2.4714 28101.13   2565.16   30992.52   3693.37   25406.65   3565.38   56.552  3.3975 51.166  3.6318 5.385658       4.973224  
1 1 1 17  -5  0  o 90.652  3.0738 79443.02   5373.43   68038.93   7616.97   90741.16   7581.50   83.809  4.7253 96.855  4.0623 -13.04588      6.231387  
1 1 1 17  -5  1  o 119.826 3.7257 138778.91  8611.27   140283.91  11904.97  137127.30  12471.10  120.423 5.1308 119.045 5.4389 1.378708       7.477114  
1 1 1 17  -5  2  o 128.112 3.8083 158621.09  9411.69   169706.41  13328.74  147597.50  13291.61  132.468 5.2203 123.508 5.5870 8.960220       7.646328  
1 1 1 17  -5  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 17  -5  4  o 139.588 4.0454 188303.70  10893.75  191844.91  15457.08  184808.80  15355.59  140.838 5.6947 138.224 5.7651 2.614029       8.103487  
1 1 1 17  -5  5  f 130.534 3.8560 164673.59  9709.93   163143.59  13786.34  166179.70  13678.14  129.866 5.5095 131.075 5.4152 -1.208893      7.725223  
1 1 1 17  -5  6  o 71.154  2.7314 48958.99   3746.38   48338.35   5339.10   49560.95   5258.19   70.644  3.9290 71.540  3.8197 -0.8964539     5.479690  
1 1 1 17  -5  7  f 70.543  2.7199 48122.50   3698.49   47199.68   5274.50   49015.13   5187.50   69.804  3.9285 71.146  3.7892 -1.341507      5.458114  
1 1 1 17  -5  8  o 83.845  2.9430 67965.59   4757.98   66501.38   6775.94   69389.75   6682.64   82.879  4.2476 84.672  4.0989 -1.792679      5.902835  
1 1 1 17  -5  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 17  -5  10 o 39.789  1.8233 15319.06   1397.28   15668.02   2555.39   15170.23   1668.86   40.144  3.3260 39.576  2.1921 0.5681763      3.983374  
1 1 1 17  -5  11 o 20.506  2.3010 4111.62    895.559   5430.45    1276.21   2832.11    1257.03   23.541  2.8662 16.790  3.9442 6.751255       4.875641  
1 1 1 17  -5  12 o 60.048  2.2425 34865.65   2595.89   31670.47   4203.25   36835.81   3300.57   57.142  3.8311 61.702  2.7770 -4.559780      4.731679  
1 1 1 17  -5  13 o 12.212  2.5993 1495.11    594.167   1069.27    857.073   1889.14    824.435   10.785  3.5518 13.713  3.1756 -2.928427      4.764434  
1 1 1 17  -5  14 o 75.642  2.6567 55316.88   3874.89   62145.13   5875.27   50060.27   5154.96   80.133  3.8074 71.906  3.7249 8.227539       5.326450  
1 1 1 17  -5  15 o 28.246  2.2676 7753.87    1226.61   7552.18    1774.70   7938.35    1697.26   27.762  3.3797 28.501  3.1354 -0.7390003     4.610135  
1 1 1 17  -5  16 o 37.704  2.3093 13778.56   1673.47   13665.34   2421.03   13882.14   2315.76   37.467  3.3824 37.781  3.2041 -0.3139839     4.659026  
1 1 1 17  -5  17 f 28.622  2.2589 7959.92    1238.51   9639.91    1801.71   6454.93    1705.29   31.453  3.0025 25.612  3.5424 5.841015       4.643640  
1 1 1 17  -4  0  o 41.042  2.3407 16317.92   1847.59   18851.72   2630.13   13849.53   2595.97   44.076  3.1099 37.700  3.6096 6.375961       4.764562  
1 1 1 17  -4  1  o 111.279 3.5063 119689.10  7525.72   111254.90  10785.51  127691.70  10505.95  107.212 5.2249 114.898 4.7449 -7.685448      7.057881  
1 1 1 17  -4  2  f 67.611  2.6885 44209.68   3503.40   44189.45   4969.00   44229.67   4940.23   67.540  3.8252 67.573  3.8010 -0.3218842E-01 5.392580  
1 1 1 17  -4  3  o 123.958 3.7257 148505.70  8908.88   142948.91  12633.35  154002.70  12565.04  121.552 5.3952 126.183 5.1672 -4.630585      7.470486  
1 1 1 17  -4  4  o 47.994  1.9989 22280.24   1848.62   24125.92   3220.82   21373.52   2257.48   49.872  3.3638 46.981  2.4971 2.890598       4.189326  
1 1 1 17  -4  5  o 41.274  2.3429 16502.34   1859.84   16407.64   2661.59   16592.70   2599.91   41.082  3.3847 41.323  3.2849 -0.2406464     4.716674  
1 1 1 17  -4  6  o 90.395  3.0644 78993.46   5341.82   79427.89   7610.19   78571.52   7499.96   90.591  4.3628 90.102  4.3228 0.4889069      6.141674  
1 1 1 17  -4  7  o 75.826  4.0213 55674.96   5867.58   55674.96   5867.58   0.0000     0.0000    75.826  4.0213 ?       ?      0.000000       4.021283  
1 1 1 17  -4  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 17  -4  9  o 34.175  2.3054 11329.03   1512.67   9517.27    2168.93   13044.87   2110.73   31.179  3.6724 36.632  3.0102 -5.452564      4.748437  
1 1 1 17  -4  10 o 52.840  2.4812 27020.29   2524.87   24427.79   3608.80   29506.15   3533.79   50.157  3.7529 55.178  3.3318 -5.021210      5.018429  
1 1 1 17  -4  11 f 41.935  2.3618 17034.13   1904.96   14578.75   2726.39   19376.30   2662.79   38.680  3.6946 44.688  3.1048 -6.007751      4.825960  
1 1 1 17  -4  12 o 25.288  2.2867 6225.39    1104.69   4692.78    1582.93   7680.48    1542.38   21.713  3.9192 28.055  2.8880 -6.341953      4.868330  
1 1 1 17  -4  13 o 60.854  2.2442 35806.81   2632.85   37203.44   3394.48   33697.88   4171.23   62.006  2.8423 58.960  3.6817 3.046471       4.651189  
1 1 1 17  -4  14 o 56.692  2.5195 31095.99   2751.63   30249.83   3958.65   31886.98   3827.45   55.849  3.6910 57.361  3.4714 -1.511532      5.066959  
1 1 1 17  -4  15 o 34.701  2.2919 11678.43   1527.34   12023.33   2211.79   11364.05   2111.67   35.132  3.2985 34.152  3.2404 0.9799614      4.623910  
1 1 1 17  -4  16 o 48.275  2.4032 22559.01   2233.47   26493.75   3231.42   18959.95   3090.51   52.282  3.2160 44.161  3.6566 8.121346       4.869617  
1 1 1 17  -4  17 o 94.208  3.1203 85793.30   5669.17   91062.14   8124.17   80792.57   7914.77   97.014  4.3473 91.361  4.4997 5.653023       6.256733  
1 1 1 17  -3  0  f 143.596 4.1401 199271.09  11469.16  185250.30  16257.99  213161.00  16181.95  138.375 6.0988 148.470 5.6540 -10.09503      8.316465  
1 1 1 17  -3  1  o 159.407 4.4854 245560.91  13794.66  239084.09  19535.14  252002.59  19482.17  157.221 6.4476 161.427 6.2612 -4.205994      8.987432  
1 1 1 17  -3  2  f 85.310  2.8884 70355.21   4751.77   63898.82   6498.35   77774.35   6966.03   81.242  4.1557 89.656  4.0336 -8.414261      5.791302  
1 1 1 17  -3  3  o 128.106 3.8117 158606.91  9419.66   158153.00  13357.19  159056.00  13285.92  127.864 5.4215 128.231 5.3769 -0.3670578     7.635730  
1 1 1 17  -3  4  o 118.558 3.6825 135855.30  8421.31   126195.90  12217.77  144597.80  11623.51  114.185 5.5572 122.272 4.9326 -8.087265      7.430549  
1 1 1 17  -3  5  o 101.289 3.2666 99168.13   6381.37   101979.80  9086.40   96431.66   8964.07   102.665 4.5945 99.824  4.6627 2.840691       6.546050  
1 1 1 17  -3  6  o 82.936  4.2033 66588.38   6710.33   66588.38   6710.33   0.0000     0.0000    82.936  4.2033 ?       ?      0.000000       4.203297  
1 1 1 17  -3  7  o 26.663  3.2775 6968.15    1652.17   0.0000     0.0000    6968.15    1652.17   ?       ?      26.663  3.2775 0.000000       3.277509  
1 1 1 17  -3  8  o 67.702  2.6900 44329.10   3510.14   42626.88   5028.80   45946.43   4901.82   66.325  3.9439 68.881  3.6985 -2.556511      5.406745  
1 1 1 17  -3  9  o 78.742  2.8717 59950.24   4359.60   55353.68   6232.84   64353.13   6100.12   75.592  4.2871 81.544  3.8848 -5.952087      5.785396  
1 1 1 17  -3  10 o 76.245  2.8285 56211.34   4157.60   54155.35   5944.14   58180.56   5817.37   74.775  4.1323 77.525  3.8981 -2.749443      5.680765  
1 1 1 17  -3  11 o 64.165  2.6345 39822.22   3257.64   40457.35   4669.09   39219.80   4547.31   64.620  3.7576 63.623  3.7171 0.9970093      5.285532  
1 1 1 17  -3  12 o 35.730  2.3152 12378.81   1588.92   10832.53   2287.79   13819.73   2208.47   33.298  3.6156 37.707  3.0590 -4.409157      4.736065  
1 1 1 17  -3  13 o 77.406  2.8433 57934.59   4243.12   54352.62   6085.09   61324.49   5919.70   74.907  4.2236 79.599  3.8624 -4.692009      5.723365  
1 1 1 17  -3  14 o 50.487  2.4333 24669.98   2365.54   29677.41   3420.60   20079.98   3274.92   55.345  3.2141 45.446  3.7652 9.899384       4.950479  
1 1 1 17  -3  15 o 90.264  3.0397 78763.56   5291.25   90562.19   7590.46   67610.46   7379.90   96.759  4.0712 83.551  4.5914 13.20745       6.136372  
1 1 1 17  -3  16 o 19.436  2.3198 3699.50    853.554   3652.06    1251.82   3740.73    1166.87   19.147  3.5150 19.424  3.2236 -0.2772408     4.769361  
1 1 1 17  -2  0  f 75.789  2.8137 55540.12   4111.05   49782.55   5847.40   61167.63   5780.98   71.677  4.2433 79.501  3.7761 -7.823959      5.680170  
1 1 1 17  -2  1  o 27.359  1.5263 7250.01    803.207   6513.13    1654.31   7477.29    918.767   25.747  3.4109 27.774  1.7214 -2.027088      3.820629  
1 1 1 17  -2  2  o 87.058  3.0172 73272.91   5065.15   70348.36   7185.17   76161.95   7141.42   85.242  4.3794 88.713  4.1801 -3.470848      6.054119  
1 1 1 17  -2  3  o 82.666  2.9386 66070.16   4683.82   62498.24   6654.56   69577.05   6593.70   80.336  4.3049 84.789  4.0384 -4.453094      5.902642  
1 1 1 17  -2  4  o 117.836 3.6070 134202.41  8198.69   125535.30  11644.98  142721.50  11545.05  113.897 5.3088 121.475 4.9315 -7.578217      7.245904  
1 1 1 17  -2  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 17  -2  6  o 43.667  2.3908 18467.69   2008.45   18096.91   2875.97   18820.67   2806.09   43.151  3.4806 44.023  3.3252 -0.8719521     4.813673  
1 1 1 17  -2  7  o 139.315 4.0518 187570.20  10889.68  183476.00  15484.78  191576.30  15317.25  137.721 5.8353 140.741 5.6469 -3.020325      8.120226  
1 1 1 17  -2  8  o 109.054 3.4155 114950.30  7184.42   122609.40  10250.60  107555.10  10072.36  112.585 4.7250 105.423 4.9612 7.161835       6.851243  
1 1 1 17  -2  9  f 40.405  2.3601 15817.91   1833.55   14147.46   2643.66   17366.25   2545.21   38.104  3.6366 42.292  3.1386 -4.188232      4.803762  
1 1 1 17  -2  10 o 76.435  2.8310 56490.89   4171.65   57094.17   5981.99   55919.75   5820.51   76.788  4.0482 75.996  3.9798 0.7924652      5.676834  
1 1 1 17  -2  11 o 122.537 3.6914 145119.50  8725.44   150901.41  12440.63  139521.59  12241.08  124.904 5.1686 120.088 5.2912 4.815643       7.396767  
1 1 1 17  -2  12 o 61.513  2.6001 36602.84   3081.81   36527.23   4439.60   36673.15   4281.39   61.390  3.7628 61.521  3.6195 -0.1315460     5.221091  
1 1 1 17  -2  13 o 118.678 3.6129 136126.00  8270.85   137828.41  11819.12  134492.41  11578.09  119.362 5.1393 117.908 5.0967 1.454254       7.238045  
1 1 1 17  -2  14 o 18.977  1.6330 3503.10    592.649   2744.74    1186.43   3755.24    684.115   16.530  3.7966 19.636  1.8249 -3.105755      4.212443  
1 1 1 17  -2  15 o 38.219  2.3306 14156.98   1712.02   13597.32   2495.73   14654.41   2352.90   37.362  3.4996 38.828  3.1652 -1.466103      4.718706  
1 1 1 17  -2  16 o 56.893  2.5147 31316.21   2756.11   36550.77   4002.79   26597.28   3800.53   61.431  3.3871 52.346  3.7850 9.084892       5.079273  
1 1 1 17  -1  0  o 36.708  1.7806 13042.04   1258.54   12259.50   1493.97   14954.71   2335.65   35.565  2.1857 39.231  3.1082 -3.666489      3.799787  
1 1 1 17  -1  1  o 107.076 3.3880 110819.40  6997.03   104727.60  9927.28   116833.50  9863.63   104.025 4.9558 109.899 4.6580 -5.873932      6.801233  
1 1 1 17  -1  2  o 146.482 4.2078 207360.70  11890.89  201257.59  16843.88  213423.91  16788.78  144.242 6.0602 148.554 5.8635 -4.311218      8.432511  
1 1 1 17  -1  3  o 97.844  4.5769 92643.44   8624.46   92643.44   8624.46   0.0000     0.0000    97.844  4.5769 ?       ?      0.000000       4.576935  
1 1 1 17  -1  4  o 135.783 6.1119 178388.59  15985.82  0.0000     0.0000    178388.59  15985.82  ?       ?      135.783 6.1119 0.000000       6.111893  
1 1 1 17  -1  5  o 61.277  2.6035 36322.30   3073.86   34615.24   4392.95   37959.89   4302.65   59.751  3.8271 62.597  3.5740 -2.846390      5.236464  
1 1 1 17  -1  6  o 69.036  2.7172 46092.07   3615.54   44788.55   5169.79   47339.99   5058.33   67.991  3.9543 69.918  3.7600 -1.926857      5.456590  
1 1 1 17  -1  7  o 73.789  2.7909 52650.17   3969.90   51922.26   5682.14   53344.32   5548.80   73.218  4.0341 74.225  3.8845 -1.006866      5.600275  
1 1 1 17  -1  8  o 27.732  2.2905 7476.93    1215.79   7116.33    1758.94   7806.83    1682.39   26.926  3.4627 28.261  3.1353 -1.334576      4.671189  
1 1 1 17  -1  9  o 119.032 3.6375 136939.80  8351.96   129707.50  11910.25  143936.91  11715.07  115.777 5.3412 121.990 4.9832 -6.213326      7.304851  
1 1 1 17  -1  10 o 70.265  2.7222 47744.97   3686.94   56547.24   5298.06   39479.25   5134.05   76.441  3.5990 63.804  4.1898 12.63642       5.523317  
1 1 1 17  -1  11 o 74.373  2.7872 53486.10   3996.16   61526.27   5746.42   45956.47   5560.99   79.736  3.7422 68.860  4.2017 10.87576       5.626605  
1 1 1 17  -1  12 o 43.184  2.3944 18062.67   1989.06   16907.67   2895.15   19095.23   2737.40   41.687  3.6324 44.353  3.2177 -2.666069      4.852652  
1 1 1 17  -1  13 o 153.712 4.3295 228329.30  12839.29  249101.50  18308.76  208229.70  18009.92  160.507 5.9167 146.711 6.3717 13.79596       8.695179  
1 1 1 17  -1  14 o 49.194  2.4240 23424.66   2295.75   28626.57   3346.44   18799.86   3155.35   54.354  3.2022 43.964  3.7522 10.38968       4.932841  
1 1 1 17  -1  15 o 41.975  2.3659 17066.94   1910.07   16858.79   2793.44   17249.70   2617.62   41.637  3.5066 42.142  3.2413 -0.5045853     4.775123  
1 1 1 17  0   0  o 80.108  2.7466 62038.23   4242.85   58874.05   5750.95   65817.54   6285.15   77.990  3.8300 82.465  3.9581 -4.475296      5.507767  
1 1 1 17  0   1  o 68.277  2.7063 45085.29   3561.43   43584.33   5044.17   46577.29   5029.12   67.070  3.9113 69.350  3.7692 -2.280075      5.431867  
1 1 1 17  0   2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 17  0   3  o 108.912 4.8464 114764.70  10167.89  0.0000     0.0000    114764.70  10167.89  ?       ?      108.912 4.8464 0.000000       4.846356  
1 1 1 17  0   4  o 73.712  2.7975 52540.95   3975.16   47757.70   5664.43   57182.62   5579.96   70.202  4.1973 76.862  3.7707 -6.660141      5.642259  
1 1 1 17  0   5  o 108.932 3.4331 114694.40  7213.31   107910.00  10269.99  121299.90  10133.71  105.593 5.0509 111.982 4.6963 -6.389229      6.896848  
1 1 1 17  0   6  o 34.732  2.3269 11700.35   1551.76   11110.96   2224.65   12258.87   2165.59   33.744  3.4628 35.487  3.1940 -1.742958      4.710943  
1 1 1 17  0   7  o 72.697  2.7744 51105.05   3887.85   50394.40   5568.23   51781.07   5430.84   72.131  4.0131 73.128  3.8592 -0.9969635     5.567632  
1 1 1 17  0   8  o 80.509  2.8951 62668.54   4493.92   66078.80   6442.42   59436.55   6271.75   82.625  4.0498 78.346  4.1601 4.278984       5.805800  
1 1 1 17  0   9  o 81.192  2.9156 63736.95   4564.18   63378.41   6544.13   64076.56   6368.89   80.907  4.2027 81.359  4.0663 -0.4525299     5.847890  
1 1 1 17  0   10 o 40.566  2.3580 15943.60   1839.31   18301.95   2660.31   13783.86   2545.82   43.419  3.1951 37.615  3.5464 5.803387       4.773408  
1 1 1 17  0   11 o 74.670  2.8163 53915.09   4053.93   49859.42   5830.50   57710.69   5640.47   71.733  4.2275 77.216  3.7941 -5.482208      5.680435  
1 1 1 17  0   12 o 54.639  2.5140 28888.69   2645.71   28096.09   3834.86   29608.61   3654.82   53.814  3.7128 55.267  3.4413 -1.453789      5.062355  
1 1 1 17  0   13 o 60.730  2.5679 35676.35   3004.90   44140.36   4364.46   28048.39   4143.31   67.528  3.3572 53.745  4.0210 13.78222       5.238281  
1 1 1 17  0   14 o 51.355  2.4692 25524.88   2441.74   27726.72   3548.60   23544.99   3365.00   53.474  3.4547 49.251  3.5619 4.223106       4.962083  
1 1 1 17  1   0  o 62.746  3.7201 38150.65   4487.61   38150.65   4487.61   0.0000     0.0000    62.746  3.7201 ?       ?      0.000000       3.720056  
1 1 1 17  1   1  o 104.489 4.7181 105640.00  9496.14   0.0000     0.0000    105640.00  9496.14   ?       ?      104.489 4.7181 0.000000       4.718100  
1 1 1 17  1   2  o 89.148  3.0610 76830.05   5262.07   72720.88   7451.32   80918.05   7432.10   86.667  4.4670 91.445  4.2198 -4.778236      6.145002  
1 1 1 17  1   3  o 40.101  2.3753 15582.53   1831.28   15420.88   2596.40   15742.55   2583.30   39.817  3.4093 40.238  3.3549 -0.4207153     4.783180  
1 1 1 17  1   4  o 124.423 3.7438 149621.91  8985.63   142748.20  12763.27  156377.00  12652.64  121.464 5.4550 127.154 5.1633 -5.689545      7.511095  
1 1 1 17  1   5  o 38.840  2.3538 14620.39   1757.26   14094.23   2517.38   15120.43   2454.11   38.048  3.4640 39.438  3.2511 -1.390015      4.750622  
1 1 1 17  1   6  o 18.605  2.3958 3397.69    840.849   3148.76    1197.04   3640.16    1181.39   17.736  3.6175 19.142  3.3159 -1.405830      4.907283  
1 1 1 17  1   7  o 54.143  2.5092 28367.18   2616.51   29704.92   3766.23   27119.18   3637.71   55.351  3.5419 52.874  3.5837 2.477074       5.038624  
1 1 1 17  1   8  o 43.756  2.3908 18542.56   2012.57   19577.19   2916.25   17601.70   2780.97   44.900  3.3882 42.558  3.4122 2.341110       4.808620  
1 1 1 17  1   9  o 65.191  2.6489 41104.68   3327.99   46515.66   4789.02   36051.25   4628.09   69.314  3.5899 60.975  3.9515 8.338760       5.338726  
1 1 1 17  1   10 o 76.531  2.8226 56632.96   4164.55   65774.16   5984.70   48050.79   5798.82   82.447  3.7687 70.412  4.2847 12.03476       5.706288  
1 1 1 17  1   11 o 26.060  2.2875 6608.37    1139.61   7775.95    1659.26   5565.81    1567.91   28.208  3.0967 23.751  3.5251 4.457466       4.692135  
1 1 1 17  1   12 o 52.274  2.4873 26445.51   2503.73   25798.42   3642.71   27024.96   3447.02   51.557  3.6827 52.794  3.3989 -1.236519      5.011529  
1 1 1 17  1   13 o 46.005  2.4182 20493.24   2140.93   25871.95   3136.11   15798.75   2929.86   51.666  3.1582 40.269  3.8128 11.39677       4.950941  
1 1 1 17  2   0  o 56.119  3.5753 30534.16   3854.66   0.0000     0.0000    30534.16   3854.66   ?       ?      56.119  3.5753 0.000000       3.575256  
1 1 1 17  2   1  o 46.400  2.4387 20846.73   2177.64   15661.06   3083.39   26007.34   3075.92   40.070  4.0397 51.806  3.0885 -11.73614      5.085042  
1 1 1 17  2   2  o 172.187 4.7742 286505.41  15860.41  270968.09  22444.23  302003.50  22415.80  167.372 6.9589 176.728 6.5793 -9.355499      9.576684  
1 1 1 17  2   3  o 111.718 3.4869 120633.30  7513.70   113828.50  10647.60  127383.00  10604.48  108.454 5.0979 114.756 4.7956 -6.302231      6.999024  
1 1 1 17  2   4  o 74.058  2.8016 53035.91   3999.63   46540.19   5692.27   59370.11   5621.06   69.293  4.2745 78.324  3.7269 -9.030647      5.671057  
1 1 1 17  2   5  o 124.036 3.7267 148692.70  8916.77   150043.20  12676.74  147370.09  12544.73  124.543 5.2826 123.427 5.2750 1.116051       7.465374  
1 1 1 17  2   6  o 19.074  2.3773 3567.64    856.763   4312.42    1226.61   2858.13    1197.21   20.902  3.1354 16.872  3.7694 4.029387       4.902963  
1 1 1 17  2   7  o 76.714  2.8403 56903.46   4200.64   55453.84   6015.53   58283.04   5868.40   75.669  4.1322 77.592  3.9291 -1.922447      5.701958  
1 1 1 17  2   8  o 54.278  2.4981 28507.73   2611.49   31611.09   3764.81   25629.76   3625.52   57.113  3.4291 51.388  3.6775 5.725296       5.028225  
1 1 1 17  2   9  o 79.218  2.8778 60676.65   4395.38   63076.78   6307.04   58410.27   6128.79   80.721  4.0589 77.668  4.1006 3.053337       5.769687  
1 1 1 17  2   10 o 17.258  2.4361 2932.85    789.361   1858.23    1164.13   3847.44    1073.96   13.784  4.0833 19.751  2.9021 -5.966576      5.009528  
1 1 1 17  2   11 o 28.845  2.2855 8084.39    1262.73   9049.96    1839.42   7223.77    1736.56   30.449  3.1746 27.141  3.3865 3.307859       4.641871  
1 1 1 17  2   12 o 74.640  2.8197 53871.60   4057.19   52215.64   5853.09   55403.16   5628.94   73.419  4.1449 75.649  3.8658 -2.229469      5.667848  
1 1 1 17  2   13 o 19.997  2.4653 3919.99    931.954   3663.80    1389.69   4129.37    1256.34   19.133  3.8937 20.421  3.2981 -1.288101      5.102765  
1 1 1 17  3   0  o 66.246  2.6668 42445.16   3404.77   43173.66   4836.43   41729.38   4793.99   66.760  3.7665 65.629  3.7987 1.131638       5.349456  
1 1 1 17  3   1  o 64.950  2.6598 40802.13   3329.16   36859.41   4718.83   44709.31   4697.52   61.655  3.9844 67.951  3.5925 -6.295406      5.364841  
1 1 1 17  3   2  o 160.351 4.5107 248477.59  13954.37  239882.59  19746.43  257051.80  19722.50  157.481 6.5068 163.038 6.2756 -5.556702      9.039984  
1 1 1 17  3   3  o 137.270 4.0098 182105.30  10618.50  179176.91  15038.22  185017.20  14995.53  136.099 5.7344 138.308 5.6259 -2.208618      8.033283  
1 1 1 17  3   4  o 76.474  2.8298 56549.03   4172.06   60363.18   5937.87   52830.20   5863.20   78.969  3.9057 73.852  4.1274 5.116516       5.682367  
1 1 1 17  3   5  o 126.421 3.7673 154461.41  9187.39   164247.80  13055.43  144860.20  12931.31  130.318 5.1979 122.360 5.4863 7.958359       7.557636  
1 1 1 17  3   6  o 106.918 3.3831 110493.80  6976.69   110306.70  9931.57   110676.00  9802.76   106.772 4.8290 106.954 4.7578 -0.1821365     6.779095  
1 1 1 17  3   7  o 32.728  2.3082 10394.08   1449.53   10199.38   2083.29   10576.79   2018.14   32.323  3.3876 32.940  3.2133 -0.6165199     4.669202  
1 1 1 17  3   8  o 75.303  2.8025 54830.80   4068.45   59302.88   5833.68   50595.97   5676.83   78.272  3.8713 72.271  4.0840 6.000900       5.627213  
1 1 1 17  3   9  o 66.985  2.6831 43395.98   3463.94   43274.32   4976.14   43510.36   4824.85   66.832  3.8720 67.022  3.7425 -0.1899948     5.385069  
1 1 1 17  3   10 o 42.225  2.3726 17270.65   1926.96   19914.65   2799.88   14891.27   2656.07   45.299  3.2215 39.109  3.5555 6.190075       4.797895  
1 1 1 17  3   11 o 40.658  2.3806 16017.09   1861.06   19709.67   2709.53   12719.17   2560.64   45.071  3.1324 36.102  3.7262 8.968834       4.867941  
1 1 1 17  3   12 o 38.747  2.3949 14552.18   1783.28   13140.89   2589.24   15825.72   2459.62   36.704  3.7034 40.359  3.1815 -3.654686      4.882314  
1 1 1 17  4   0  o 25.825  2.3528 6493.27    1160.54   4445.53    1633.31   8581.35    1649.31   21.089  4.1581 29.668  2.9163 -8.578665      5.078827  
1 1 1 17  4   1  o 70.145  2.7304 47582.87   3691.73   49053.11   5223.06   46115.06   5218.75   71.172  3.8139 68.995  3.9330 2.177338       5.478545  
1 1 1 17  4   2  o 96.055  3.1827 89190.47   5895.85   91697.93   8335.73   86680.28   8340.26   97.348  4.4456 94.635  4.5771 2.712852       6.380688  
1 1 1 17  4   3  o 126.060 3.7705 153582.20  9168.93   164387.50  12982.23  142828.09  12951.48  130.375 5.1664 121.495 5.5345 8.880280       7.571110  
1 1 1 17  4   4  o 130.938 3.8716 165694.50  9779.33   160564.59  13869.84  170766.00  13790.62  128.830 5.5880 132.875 5.3853 -4.045395      7.760648  
1 1 1 17  4   5  f 36.578  2.3292 12972.02   1636.81   12220.74   2341.52   13689.94   2288.96   35.406  3.4689 37.518  3.1894 -2.112007      4.712278  
1 1 1 17  4   6  o 103.874 3.3243 104293.50  6659.96   101765.90  9473.24   106763.60  9364.92   102.548 4.7968 105.049 4.6275 -2.500824      6.665057  
1 1 1 17  4   7  o 75.472  2.8068 55076.56   4083.82   55806.71   5838.34   54377.06   5714.45   75.918  3.9962 74.938  3.9627 0.9796829      5.627845  
1 1 1 17  4   8  o 34.976  2.2991 11863.48   1544.36   14484.21   2231.47   9454.25    2139.54   38.612  3.0164 31.079  3.6332 7.533323       4.722157  
1 1 1 17  4   9  f 71.547  2.7618 49502.14   3808.88   43825.46   5441.95   54953.49   5332.85   67.238  4.2121 75.350  3.6759 -8.112007      5.590518  
1 1 1 17  4   10 o 63.877  2.6388 39467.07   3248.23   45293.29   4684.02   34069.57   4508.39   68.396  3.5584 59.267  3.9617 9.128571       5.325130  
1 1 1 17  4   11 o 28.753  2.3545 8036.71    1295.98   6982.74    1887.74   8976.32    1782.38   26.626  3.7770 30.333  3.0856 -3.706522      4.877142  
1 1 1 17  5   0  o 66.845  2.6694 43214.70   3439.09   37833.51   4862.88   48599.09   4864.33   62.463  4.0531 70.854  3.5664 -8.390594      5.398774  
1 1 1 17  5   1  o 54.127  2.5045 28350.25   2610.85   32080.29   3682.43   24579.93   3702.26   57.543  3.3279 50.307  3.8397 7.236149       5.081178  
1 1 1 17  5   2  o 41.403  2.3846 16607.79   1898.66   17717.08   2665.95   15466.02   2704.70   42.711  3.2567 39.863  3.5504 2.847427       4.817801  
1 1 1 17  5   3  o 41.974  2.3786 17066.89   1920.21   15007.96   2713.97   19130.73   2717.20   39.257  3.6205 44.396  3.1904 -5.138939      4.825660  
1 1 1 17  5   4  f 56.333  2.5257 30703.96   2740.77   29290.25   3894.19   32091.62   3858.14   54.952  3.6909 57.544  3.4881 -2.591835      5.078345  
1 1 1 17  5   5  o 82.270  2.9187 65438.03   4629.85   72086.23   6588.94   58954.11   6507.03   86.312  3.9635 78.017  4.3359 8.294846       5.874445  
1 1 1 17  5   6  o 18.048  2.4047 3201.00    817.317   3336.53    1176.39   3074.54    1136.37   18.288  3.4575 17.536  3.4783 0.7519150      4.904374  
1 1 1 17  5   7  o 32.878  2.2826 10488.16   1440.33   13269.17   2077.43   7913.90    1998.72   36.954  2.9351 28.384  3.7370 8.569662       4.751799  
1 1 1 17  5   8  o 66.109  2.6687 42269.41   3400.13   39912.00   4851.82   44544.47   4766.33   64.171  3.9340 67.822  3.6525 -3.650848      5.368135  
1 1 1 17  5   9  o 25.512  2.3796 6339.47    1158.89   7902.12    1678.02   4914.45    1602.43   28.438  3.1058 22.239  3.8717 6.199158       4.963493  
1 1 1 17  5   10 o 31.829  2.3293 9834.95    1421.91   8278.33    2040.11   11305.47   1982.89   29.043  3.7229 34.081  3.0447 -5.038692      4.809351  
1 1 1 17  6   0  o 67.932  2.6888 44630.41   3520.46   45477.57   4963.31   43772.67   4994.21   68.524  3.7650 67.218  3.8635 1.306259       5.394670  
1 1 1 17  6   1  o 38.228  2.3533 14164.46   1728.89   16308.75   2428.77   11961.81   2461.60   40.981  3.0917 35.002  3.6975 5.978886       4.819720  
1 1 1 17  6   2  o 30.443  2.3345 9001.42    1361.99   9809.79    1902.49   8151.55    1950.71   31.718  3.1474 28.834  3.5800 2.883976       4.766852  
1 1 1 17  6   3  o 50.729  2.4631 24907.46   2405.84   24552.70   3382.51   25270.68   3422.58   50.304  3.5038 51.038  3.4935 -0.7344131     4.947792  
1 1 1 17  6   4  o 44.749  2.3820 19390.49   2051.12   20859.56   2908.52   17937.08   2892.97   46.363  3.2693 42.956  3.5181 3.407387       4.802673  
1 1 1 17  6   5  o 43.486  2.3746 18314.22   1986.61   17918.44   2810.92   18709.19   2808.05   42.942  3.4177 43.891  3.3379 -0.9493103     4.777248  
1 1 1 17  6   6  o 53.866  2.4784 28076.70   2571.29   27450.26   3658.02   28688.52   3615.06   53.198  3.5815 54.397  3.4591 -1.199856      4.979202  
1 1 1 17  6   7  o 12.381  2.9730 1539.82    701.855   1020.12    925.293   2243.98    1077.05   10.774  3.6916 14.953  3.7397 -4.178144      5.254883  
1 1 1 17  6   8  o 29.668  2.3425 8552.05    1331.25   9899.46    1909.63   7278.14    1856.82   31.864  3.1442 27.215  3.6228 4.649248       4.796967  
1 1 1 17  6   9  o 17.163  2.5235 2905.23    811.470   2574.81    1145.55   3238.02    1149.65   16.009  3.7683 18.013  3.4300 -2.004196      5.095609  
1 1 1 17  7   0  o 114.325 3.5356 126327.90  7796.68   0.0000     0.0000    126327.90  7796.68   ?       ?      114.325 3.5356 0.000000       3.535575  
1 1 1 17  7   1  o 50.528  2.4930 24712.38   2425.11   0.0000     0.0000    24712.38   2425.11   ?       ?      50.528  2.4930 0.000000       2.492958  
1 1 1 17  7   2  o 91.814  4.4068 81585.91   7790.94   0.0000     0.0000    81585.91   7790.94   ?       ?      91.814  4.4068 0.000000       4.406785  
1 1 1 17  7   3  o 11.425  2.7388 1311.20    596.404   1313.88    846.965   1308.57    839.965   11.621  3.4927 11.593  3.4768 0.2822018E-01  4.928204  
1 1 1 17  7   4  o 64.101  2.6154 39742.47   3230.91   43952.36   4566.04   35520.92   4572.36   67.375  3.5214 60.524  3.9332 6.851070       5.279237  
1 1 1 17  7   5  o 22.935  2.4043 5134.83    1049.07   4428.52    1449.60   5911.57    1520.15   21.109  3.6903 24.524  3.2929 -3.414963      4.945832  
1 1 1 17  7   6  o 71.564  2.7317 49524.80   3768.37   49653.16   5333.97   49396.90   5324.59   71.604  3.8717 71.419  3.8750 0.1857300      5.477751  
1 1 1 17  7   7  f 32.920  2.3242 10516.91   1468.11   9381.59    2086.84   11629.42   2065.77   30.967  3.5538 34.563  3.1287 -3.595718      4.734829  
1 1 1 17  7   8  f 27.855  2.3301 7544.42    1241.97   7597.49    1728.06   7487.72    1786.21   27.858  3.2744 27.636  3.4196 0.2222424      4.734529  
1 1 1 17  8   0  o 40.343  2.4021 15771.38   1863.02   0.0000     0.0000    15771.38   1863.02   ?       ?      40.343  2.4021 0.000000       2.402102  
1 1 1 17  8   1  o 151.565 4.3255 222000.30  12647.88  0.0000     0.0000    222000.30  12647.88  ?       ?      151.565 4.3255 0.000000       4.325459  
1 1 1 17  8   2  o 76.017  2.8486 55876.20   4174.44   0.0000     0.0000    55876.20   4174.44   ?       ?      76.017  2.8486 0.000000       2.848583  
1 1 1 17  8   3  o 10.143  2.8438 1020.62    579.409   0.0000     0.0000    1020.62    579.409   ?       ?      10.143  2.8438 0.000000       2.843815  
1 1 1 17  8   4  o 24.130  2.4294 5679.43    1116.72   0.0000     0.0000    5679.43    1116.72   ?       ?      24.130  2.4294 0.000000       2.429403  
1 1 1 17  8   5  o 21.428  3.8012 4566.80    1515.44   0.0000     0.0000    4566.80    1515.44   ?       ?      21.428  3.8012 0.000000       3.801247  
1 1 1 17  8   6  o 41.734  3.3573 16926.66   2683.04   0.0000     0.0000    16926.66   2683.04   ?       ?      41.734  3.3573 0.000000       3.357301  
1 1 1 17  9   0  o 22.670  2.4440 5020.11    1053.09   0.0000     0.0000    5020.11    1053.09   ?       ?      22.670  2.4440 0.000000       2.443974  
1 1 1 17  9   1  o 93.053  3.1415 83705.28   5637.33   0.0000     0.0000    83705.28   5637.33   ?       ?      93.053  3.1415 0.000000       3.141506  
1 1 1 17  9   2  o 34.875  2.4296 11801.25   1626.10   0.0000     0.0000    11801.25   1626.10   ?       ?      34.875  2.4296 0.000000       2.429569  
1 1 1 17  9   3  o 21.314  2.6129 4452.44    1053.04   0.0000     0.0000    4452.44    1053.04   ?       ?      21.314  2.6129 0.000000       2.612882  
1 1 1 17  9   4  o 76.721  2.8582 56915.47   4227.36   0.0000     0.0000    56915.47   4227.36   ?       ?      76.721  2.8582 0.000000       2.858151  
1 1 1 17  9   5  o 25.105  2.4692 6144.55    1181.65   0.0000     0.0000    6144.55    1181.65   ?       ?      25.105  2.4692 0.000000       2.469204  
1 1 1 17  10  0  o 10.541  3.1141 1087.68    677.855   0.0000     0.0000    1087.68    677.855   ?       ?      10.541  3.1141 0.000000       3.114133  
1 1 1 17  10  1  o 27.262  2.6256 7243.16    1365.29   0.0000     0.0000    7243.16    1365.29   ?       ?      27.262  2.6256 0.000000       2.625633  
1 1 1 17  10  2  o 17.049  2.8762 2884.15    913.336   0.0000     0.0000    2884.15    913.336   ?       ?      17.049  2.8762 0.000000       2.876179  
1 1 1 17  10  3  o 36.898  2.3992 13201.72   1700.31   0.0000     0.0000    13201.72   1700.31   ?       ?      36.898  2.3992 0.000000       2.399173  
1 1 1 17  10  4  o 27.753  2.4471 7495.08    1298.13   0.0000     0.0000    7495.08    1298.13   ?       ?      27.753  2.4471 0.000000       2.447091  
1 1 1 17  11  0  o 38.636  2.4722 14472.99   1834.95   0.0000     0.0000    14472.99   1834.95   ?       ?      38.636  2.4722 0.000000       2.472217  
1 1 1 17  11  1  o 42.636  2.4897 17612.88   2041.11   0.0000     0.0000    17612.88   2041.11   ?       ?      42.636  2.4897 0.000000       2.489748  
1 1 1 17  11  2  o 46.768  2.4983 21180.55   2248.26   0.0000     0.0000    21180.55   2248.26   ?       ?      46.768  2.4983 0.000000       2.498302  
1 1 1 17  12  0  f 46.586  2.4983 21016.38   2239.47   0.0000     0.0000    21016.38   2239.47   ?       ?      46.586  2.4983 0.000000       2.498340  
1 1 1 18  -26 0  o 10.026  2.9147 988.753    597.935   1527.16    834.145   419.699    857.555   12.383  3.3897 8.7887  3.4535 3.594319       4.839132  
1 1 1 18  -26 1  o 64.941  2.6842 40792.06   3359.07   36174.11   4808.26   45194.39   4694.66   61.069  4.1007 68.320  3.5705 -7.251163      5.437345  
1 1 1 18  -26 2  o 34.859  2.3901 11788.99   1599.30   11800.26   2299.08   11778.43   2226.19   34.785  3.4686 34.764  3.3577 0.2162552E-01  4.827507  
1 1 1 18  -26 3  o 108.927 3.4332 114683.00  7212.97   116073.40  10279.82  113334.60  10123.35  109.531 4.8720 108.229 4.8558 1.301758       6.878571  
1 1 1 18  -26 4  o 16.234  2.7654 2616.26    835.951   2206.55    1214.25   2985.40    1152.58   14.890  4.0953 17.265  3.5747 -2.374625      5.435953  
1 1 1 18  -26 5  o 62.598  2.6482 37905.50   3194.23   40505.80   4580.17   35443.20   4456.99   64.663  3.6830 60.464  3.8368 4.199341       5.318348  
1 1 1 18  -26 6  o 24.698  2.5665 5953.78    1206.31   6083.64    1715.95   5826.89    1696.19   24.830  3.6905 24.283  3.7365 0.5471382      5.251793  
1 1 1 18  -26 7  o 15.609  3.0735 2435.24    893.514   1645.85    1254.98   3246.74    1272.44   13.276  4.2931 17.999  3.7810 -4.723254      5.720708  
1 1 1 18  -26 8  o 16.678  2.7956 2759.13    868.599   3194.67    1259.21   2363.77    1199.72   17.853  3.7707 15.364  4.0036 2.488475       5.499683  
1 1 1 18  -26 9  o 29.204  2.1184 8278.90    1186.63   8289.14    2014.51   8273.47    1468.42   29.069  3.6702 29.152  2.6367 -0.8377647E-01 4.519102  
1 1 1 18  -25 0  o 47.645  2.4659 21978.25   2261.23   21861.55   3237.77   22089.37   3159.39   47.448  3.5594 47.704  3.4528 -0.2558098     4.958880  
1 1 1 18  -25 1  o 40.409  2.4046 15823.39   1868.03   16498.73   2675.61   15181.15   2609.21   41.196  3.3931 39.500  3.4552 1.696194       4.842694  
1 1 1 18  -25 2  o 42.339  2.4171 17365.41   1968.13   19584.63   2824.56   15271.14   2743.90   44.916  3.2788 39.602  3.6280 5.313915       4.890084  
1 1 1 18  -25 3  o 19.598  2.2567 3757.98    838.560   2765.53    1059.47   5422.40    1372.03   16.619  3.4153 23.494  3.0995 -6.874884      4.612059  
1 1 1 18  -25 4  o 62.668  2.6414 37988.99   3189.57   38577.12   4567.69   37429.31   4455.87   63.095  3.7658 62.148  3.7298 0.9469566      5.300203  
1 1 1 18  -25 5  o 50.764  2.5014 24943.58   2444.75   27169.07   3524.13   22879.02   3394.32   52.931  3.4667 48.540  3.6477 4.391178       5.032219  
1 1 1 18  -25 6  o 35.833  2.4082 12454.43   1656.81   11298.61   2403.72   13500.56   2286.81   34.004  3.7211 37.254  3.2098 -3.249889      4.914191  
1 1 1 18  -25 7  o 7.6086  3.0162 290.985    659.298   293.066    1050.57   289.632    846.812   9.2050  3.7515 8.4009  3.3884 0.8040333      5.055186  
1 1 1 18  -25 8  o 16.883  3.0150 2835.85    946.974   2332.77    1363.26   3304.96    1316.42   15.363  4.3812 18.155  3.8728 -2.792516      5.847466  
1 1 1 18  -25 9  o 43.805  2.4697 18587.87   2080.84   18729.38   2988.89   18454.77   2898.69   43.898  3.5561 43.579  3.4729 0.3184204      4.970613  
1 1 1 18  -25 10 o 32.182  2.0880 10042.74   1290.67   9857.11    1626.21   10358.68   2121.59   31.839  2.6693 32.574  3.4237 -0.7350674     4.341348  
1 1 1 18  -25 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 18  -24 0  o 111.428 3.4882 120008.00  7497.02   118661.20  10663.25  121324.50  10542.56  110.742 4.9988 111.985 4.8865 -1.243355      6.990465  
1 1 1 18  -24 1  o 61.275  2.6295 36321.33   3104.35   32926.59   4430.89   39594.24   4350.65   58.260  3.9617 63.937  3.5373 -5.676872      5.311052  
1 1 1 18  -24 2  o 91.804  3.1088 81473.69   5503.77   84397.53   7845.43   78640.38   7723.02   93.388  4.3621 90.135  4.4505 3.252998       6.231766  
1 1 1 18  -24 3  o 37.308  2.3987 13495.83   1719.09   12040.86   2467.30   14868.56   2396.56   35.119  3.6931 39.110  3.2010 -3.990841      4.887288  
1 1 1 18  -24 4  o 32.301  2.3965 10130.24   1484.29   10919.14   2144.60   9404.89    2056.39   33.459  3.3646 31.013  3.4943 2.446125       4.850833  
1 1 1 18  -24 5  o 88.823  2.9643 76267.12   5077.79   77849.95   7048.71   74559.55   7321.19   89.698  4.0798 87.765  4.3328 1.932175       5.951324  
1 1 1 18  -24 6  o 38.383  2.4125 14282.09   1779.21   14965.25   2575.83   13658.73   2460.49   39.218  3.4357 37.452  3.4402 1.765194       4.861979  
1 1 1 18  -24 7  o 16.813  2.8069 2803.32    879.254   2088.28    1325.09   3365.81    1175.26   14.629  4.3621 18.373  3.4387 -3.743232      5.554512  
1 1 1 18  -24 8  o 27.122  2.4623 7161.48    1275.67   7434.31    1888.69   6932.60    1729.88   27.507  3.6450 26.572  3.4526 0.9357147      5.020596  
1 1 1 18  -24 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 18  -24 10 f 19.315  2.5616 3665.70    932.006   4832.72    1479.96   2898.69    1199.81   22.088  3.5929 16.994  3.7560 5.094160       5.197690  
1 1 1 18  -24 11 o 6.3065  2.5051 195.941    455.663   335.867    661.564   69.645     628.515   7.7569  3.0377 6.8199  2.8519 0.9369860      4.166658  
1 1 1 18  -24 12 o 9.2333  2.8677 817.127    564.906   591.512    827.582   1013.97    773.005   9.1713  3.4459 10.420  3.3693 -1.248984      4.819377  
1 1 1 18  -24 13 o 22.558  2.3968 4969.27    1028.22   5175.05    1477.95   4776.25    1431.42   22.895  3.4497 21.970  3.4903 0.9247494      4.907410  
1 1 1 18  -23 0  o 40.981  2.4082 16273.06   1897.50   14298.54   2713.37   18162.90   2654.55   38.301  3.7149 43.252  3.2007 -4.950840      4.903561  
1 1 1 18  -23 1  o 107.373 3.4016 111435.50  7044.66   116289.50  10014.57  106680.80  9911.55   109.639 4.7410 104.995 4.9016 4.643456       6.819290  
1 1 1 18  -23 2  o 75.202  2.8262 54685.20   4097.26   58169.69   5841.42   51310.68   5748.50   77.517  3.9147 72.780  4.1065 4.736427       5.673514  
1 1 1 18  -23 3  o 8.7598  2.9684 684.099    598.010   -170.7462  865.675   1464.41    827.074   7.4192  3.2294 12.147  3.3949 -4.727561      4.685484  
1 1 1 18  -23 4  o 48.699  2.4782 22959.41   2323.01   21821.53   3331.59   24036.09   3240.75   47.396  3.6683 49.777  3.3915 -2.380276      4.995877  
1 1 1 18  -23 5  o 36.855  2.4065 13171.65   1703.42   13782.40   2464.07   12612.60   2357.47   37.624  3.4289 35.978  3.4346 1.646519       4.853232  
1 1 1 18  -23 6  o 13.470  2.7901 1817.26    701.887   1232.26    1085.41   2237.71    920.170   11.774  3.9991 14.932  3.2807 -3.158355      5.172576  
1 1 1 18  -23 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 18  -23 8  o 27.160  3.2833 7226.86    1687.21   0.0000     0.0000    7226.86    1687.21   ?       ?      27.160  3.2833 0.000000       3.283273  
1 1 1 18  -23 9  o 37.862  2.3480 13895.15   1708.41   13045.60   2453.03   14695.33   2380.70   36.588  3.5148 38.880  3.1989 -2.291985      4.752602  
1 1 1 18  -23 10 o 13.875  2.7070 1923.35    699.299   1897.78    1007.30   1947.13    971.581   13.787  3.7045 13.939  3.5882 -0.1514826     5.157314  
1 1 1 18  -23 11 f 16.798  2.1480 2769.30    680.904   2277.89    1139.51   3042.20    849.178   15.077  3.8883 17.563  2.5805 -2.485820      4.666715  
1 1 1 18  -23 12 o 11.436  2.8766 1312.30    634.621   1116.09    921.591   1489.24    875.184   11.074  3.6844 12.279  3.5131 -1.205673      5.090840  
1 1 1 18  -23 13 o 49.734  2.4398 23941.13   2336.20   23841.27   3340.50   24036.73   3268.44   49.565  3.5126 49.775  3.4209 -0.2101631     4.903172  
1 1 1 18  -23 14 o 39.058  2.3491 14784.14   1763.75   15973.11   2525.75   13652.57   2464.04   40.542  3.2532 37.443  3.4462 3.098194       4.739172  
1 1 1 18  -22 0  o 44.699  2.4261 19349.27   2086.44   22462.28   2987.14   16383.76   2915.51   48.123  3.2330 41.023  3.7205 7.099541       4.928927  
1 1 1 18  -22 1  o 31.180  2.3620 9441.30    1411.67   9479.43    2033.08   9405.80    1961.62   31.143  3.4375 31.033  3.3249 0.1104107      4.782414  
1 1 1 18  -22 2  o 14.642  2.8379 2141.25    773.491   2197.09    1126.99   2091.53    1063.53   14.817  3.8898 14.453  3.7711 0.3639851      5.417739  
1 1 1 18  -22 3  o 39.128  1.9723 14821.14   1485.57   13909.17   1820.35   16639.68   2570.54   37.871  2.5030 41.385  3.2421 -3.514317      4.095906  
1 1 1 18  -22 4  o 45.296  1.9700 19849.15   1719.13   16687.70   2989.03   21411.88   2101.49   41.400  3.7802 47.033  2.3208 -5.633129      4.435803  
1 1 1 18  -22 5  o 69.837  3.9317 47244.13   5281.32   47244.13   5281.32   0.0000     0.0000    69.837  3.9317 ?       ?      0.000000       3.931727  
1 1 1 18  -22 6  o 78.212  4.0209 59222.88   6052.85   0.0000     0.0000    59222.88   6052.85   ?       ?      78.212  4.0209 0.000000       4.020858  
1 1 1 18  -22 7  o 34.000  2.3320 11215.05   1521.97   11146.67   2185.10   11279.49   2121.12   33.806  3.3927 34.021  3.2686 -0.2149811     4.711059  
1 1 1 18  -22 8  o 40.069  1.8724 15537.03   1444.93   15723.11   1761.87   15154.79   2525.19   40.288  2.2737 39.475  3.3438 0.8132553      4.043615  
1 1 1 18  -22 9  o 27.098  2.3261 7142.81    1205.54   7427.76    1735.62   6877.18    1675.74   27.534  3.3317 26.476  3.3524 1.058134       4.726360  
1 1 1 18  -22 10 o 51.816  2.4630 25984.30   2457.66   26931.55   3512.76   25076.04   3439.70   52.698  3.4710 50.838  3.5253 1.859661       4.947304  
1 1 1 18  -22 11 f 51.197  2.4561 25368.25   2421.38   24979.40   3458.97   25741.91   3390.73   50.738  3.5526 51.518  3.4275 -0.7807846     4.936447  
1 1 1 18  -22 12 o 41.678  1.9565 16810.31   1570.39   19683.21   2772.76   15453.60   1905.45   45.035  3.2091 39.928  2.4834 5.106895       4.057816  
1 1 1 18  -22 13 o 64.885  2.6304 40719.73   3289.27   40162.13   4690.53   41259.25   4613.88   64.381  3.7893 65.264  3.6755 -0.8829422     5.279059  
1 1 1 18  -22 14 o 82.203  2.9014 65330.12   4598.85   70719.91   6550.51   60091.52   6457.98   85.487  3.9787 78.772  4.2610 6.715141       5.829762  
1 1 1 18  -22 15 o 26.443  1.5814 6775.78    803.875   7172.37    1146.97   6392.89    1126.99   27.165  2.2053 25.627  2.3016 1.537331       3.187594  
1 1 1 18  -21 0  o 80.180  2.9038 62159.27   4489.00   65464.66   6392.90   58944.35   6304.82   82.240  4.0375 78.018  4.2000 4.221931       5.825984  
1 1 1 18  -21 1  o 45.558  2.4324 20098.47   2132.27   22016.61   3048.88   18262.11   2983.18   47.634  3.3354 43.340  3.5966 4.293934       4.905135  
1 1 1 18  -21 2  o 108.646 3.4260 114093.50  7179.46   111687.20  10193.56  116462.10  10113.48  107.435 4.9261 109.718 4.7845 -2.283493      6.867195  
1 1 1 18  -21 3  o 89.982  4.3788 78367.87   7586.46   78367.87   7586.46   0.0000     0.0000    89.982  4.3788 ?       ?      0.000000       4.378849  
1 1 1 18  -21 4  o 14.116  3.7990 1989.08    1058.32   0.0000     0.0000    1989.08    1058.32   ?       ?      14.116  3.7990 0.000000       3.798965  
1 1 1 18  -21 5  o 75.051  2.8090 54465.58   4064.18   55501.72   5787.67   53457.63   5708.38   75.711  3.9723 74.298  3.9930 1.412285       5.632340  
1 1 1 18  -21 6  o 71.928  2.7607 50030.37   3827.71   46280.15   5454.36   53669.47   5372.95   69.109  4.1053 74.458  3.7486 -5.349792      5.559251  
1 1 1 18  -21 7  o 71.719  2.7504 49739.47   3802.34   49514.21   5423.76   49957.18   5332.05   71.500  3.9432 71.825  3.8582 -0.3247070     5.516780  
1 1 1 18  -21 8  o 29.569  1.7820 8472.92    1012.83   8621.23    1219.61   8143.32    1818.10   29.804  2.1330 28.849  3.3239 0.9545650      3.949480  
1 1 1 18  -21 9  o 72.414  2.7549 50707.94   3845.64   48674.23   5480.99   52679.85   5397.08   70.885  4.0203 73.764  3.8015 -2.879677      5.533000  
1 1 1 18  -21 10 o 81.500  2.8936 64219.37   4547.17   69598.14   6474.65   58984.31   6387.57   84.806  3.9643 78.041  4.2543 6.764465       5.815030  
1 1 1 18  -21 11 o 44.976  2.3873 19587.30   2066.15   19251.34   2953.34   19909.36   2891.59   44.516  3.4625 45.285  3.3296 -0.7688980     4.803685  
1 1 1 18  -21 12 o 7.5248  2.7663 429.854    527.866   565.715    732.169   282.797    761.739   8.7626  3.2514 8.0289  3.2223 0.7336960      4.577580  
1 1 1 18  -21 13 o 53.746  2.4756 27952.28   2562.69   31393.76   3658.54   24637.06   3590.80   56.921  3.3429 50.375  3.7172 6.546169       4.999239  
1 1 1 18  -21 14 o 75.089  2.6222 54511.05   3796.74   54331.82   5118.55   54730.31   5661.16   74.927  3.5474 75.184  3.9124 -0.2567749     5.281206  
1 1 1 18  -21 15 o 25.098  1.7846 6113.05    859.325   4721.94    1563.21   6715.47    1028.70   21.790  3.8558 26.293  2.0419 -4.502155      4.363065  
1 1 1 18  -21 16 o 32.689  3.2813 10422.34   2043.51   0.0000     0.0000    10422.34   2043.51   ?       ?      32.689  3.2813 0.000000       3.281320  
1 1 1 18  -20 0  o 47.209  2.4426 21578.23   2219.33   20747.37   3176.63   22370.49   3101.93   46.214  3.5873 48.015  3.3666 -1.800182      4.919646  
1 1 1 18  -20 1  o 73.030  3.9774 51651.71   5588.34   51651.71   5588.34   0.0000     0.0000    73.030  3.9774 ?       ?      0.000000       3.977369  
1 1 1 18  -20 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 18  -20 3  o 58.254  2.5650 32831.12   2878.51   35925.41   4119.16   29877.92   4024.15   60.894  3.5177 55.497  3.7772 5.397152       5.161504  
1 1 1 18  -20 4  o 80.212  2.7414 62199.93   4240.31   63845.07   5748.69   60236.72   6279.87   81.231  3.6741 78.874  4.1372 2.356613       5.533097  
1 1 1 18  -20 5  o 67.623  2.4439 44213.83   3186.31   42247.42   4973.74   45582.60   4149.65   66.029  3.9181 68.635  3.1390 -2.605705      5.020408  
1 1 1 18  -20 6  o 36.107  2.3417 12641.85   1624.10   11948.30   2317.20   13311.54   2276.98   35.005  3.4735 36.989  3.2196 -1.984615      4.736123  
1 1 1 18  -20 7  o 25.192  2.3433 6181.08    1126.96   5339.49    1612.52   6984.61    1575.63   23.225  3.7207 26.714  3.1123 -3.489346      4.850806  
1 1 1 18  -20 8  o 32.688  1.7439 10346.93   1096.87   11059.06   1328.75   8823.68    1943.35   33.780  2.0464 30.036  3.4106 3.744215       3.977401  
1 1 1 18  -20 9  o 10.081  2.8308 1007.76    573.624   1049.45    833.404   970.227    790.731   10.668  3.5018 10.302  3.4123 0.3665829      4.889470  
1 1 1 18  -20 10 o 59.215  2.2769 33907.86   2598.92   36429.39   4180.77   32319.77   3317.89   61.320  3.5455 57.777  2.9837 3.542759       4.633897  
1 1 1 18  -20 11 o 13.830  2.6895 1910.72    692.487   1932.00    1006.19   1891.57    954.505   13.901  3.6878 13.742  3.5662 0.1591988      5.130025  
1 1 1 18  -20 12 o 30.921  2.3063 9283.75    1367.28   9918.16    1962.81   8685.71    1905.71   31.886  3.2321 29.802  3.3703 2.083811       4.669613  
1 1 1 18  -20 13 o 65.215  2.6269 41133.38   3301.66   44773.79   4702.60   37594.45   4636.60   68.000  3.5937 62.276  3.8744 5.723251       5.284491  
1 1 1 18  -20 14 o 56.920  2.8345 31362.05   3105.95   31362.05   3105.95   0.0000     0.0000    56.920  2.8345 ?       ?      0.000000       2.834452  
1 1 1 18  -20 15 o 45.697  2.3845 20218.89   2097.06   23171.53   2998.62   17392.48   2933.83   48.882  3.1939 42.285  3.6277 6.597172       4.833345  
1 1 1 18  -20 16 o 38.108  2.3353 14075.13   1710.40   12183.56   2443.23   15893.08   2395.22   35.335  3.6320 40.452  3.0894 -5.117126      4.768231  
1 1 1 18  -20 17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 18  -19 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 18  -19 1  o 15.203  2.5836 2294.05    731.419   3279.92    1118.11   1556.60    967.029   18.147  3.3124 12.607  3.7183 5.540368       4.979678  
1 1 1 18  -19 2  o 86.312  2.9064 72017.51   4837.68   77491.57   7096.52   67265.20   6612.15   89.489  4.1173 83.362  4.1200 6.127182       5.824642  
1 1 1 18  -19 3  o 111.633 3.4754 120448.90  7483.39   112618.90  10611.56  128195.50  10554.88  107.875 5.1082 115.124 4.7577 -7.249390      6.980608  
1 1 1 18  -19 4  o 7.4517  2.4423 512.705    405.456   865.128    712.755   344.100    492.994   9.7457  3.2401 7.0466  2.6570 2.699137       4.190229  
1 1 1 18  -19 5  f 71.620  2.7509 49603.59   3797.84   47578.80   5400.90   51584.10   5341.50   70.081  4.0073 72.991  3.8025 -2.910408      5.524236  
1 1 1 18  -19 6  o 34.240  1.7210 11348.97   1134.35   12191.62   1357.60   9399.98    2064.68   35.477  1.9895 31.003  3.5101 4.474571       4.034731  
1 1 1 18  -19 7  o 72.789  2.7672 51233.75   3882.77   48449.66   5523.64   53953.12   5459.07   70.718  4.0616 74.653  3.7990 -3.934853      5.561396  
1 1 1 18  -19 8  o 94.148  3.1261 85684.63   5675.91   91106.17   8067.55   80370.83   7986.96   97.039  4.3157 91.119  4.5533 5.919937       6.273572  
1 1 1 18  -19 9  o 34.861  1.7898 11765.68   1200.94   12019.37   1447.14   11204.45   2152.43   35.216  2.1379 33.901  3.3306 1.315414       3.957745  
1 1 1 18  -19 10 o 17.913  2.0551 3139.12    698.088   3099.89    874.878   3207.89    1158.16   17.724  2.6361 17.922  3.4716 -0.1977425     4.359016  
1 1 1 18  -19 11 o 30.213  1.7218 8842.78    1000.46   9660.46    1203.25   7011.34    1800.78   31.568  1.9837 26.708  3.5815 4.859690       4.094188  
1 1 1 18  -19 12 o 44.395  1.8827 19065.39   1610.50   21200.02   1989.02   15001.87   2744.29   46.804  2.2067 39.245  3.6632 7.558907       4.276503  
1 1 1 18  -19 13 o 86.684  2.8912 72636.65   4833.21   74246.39   6682.97   70871.42   6998.31   87.598  3.9607 85.566  4.2484 2.032066       5.808246  
1 1 1 18  -19 14 o 77.775  2.8261 58486.86   4237.78   53475.36   6023.61   63398.16   5963.09   74.298  4.2153 80.938  3.8258 -6.639908      5.692599  
1 1 1 18  -19 15 o 67.158  2.6547 43618.74   3436.28   42365.00   4893.03   44838.82   4826.92   66.126  3.8482 68.044  3.6870 -1.918526      5.329431  
1 1 1 18  -19 16 o 40.876  1.8877 16167.97   1486.12   16433.72   1823.93   15643.05   2563.36   41.190  2.3021 40.111  3.3394 1.079159       4.056028  
1 1 1 18  -19 17 o 23.280  3.3834 5342.98    1476.65   0.0000     0.0000    5342.98    1476.65   ?       ?      23.280  3.3834 0.000000       3.383394  
1 1 1 18  -18 0  o 53.464  2.4874 27660.11   2561.22   27432.23   3647.03   27881.85   3597.69   53.181  3.5718 53.622  3.4932 -0.4411774     4.995988  
1 1 1 18  -18 1  o 74.136  2.6140 53137.51   3736.62   56477.85   5687.33   50600.50   4956.50   76.381  3.8682 72.302  3.5607 4.078384       5.257521  
1 1 1 18  -18 2  o 83.954  2.9477 68142.64   4771.73   72562.38   6778.56   63801.11   6718.32   86.592  4.0648 81.172  4.3011 5.420181       5.917965  
1 1 1 18  -18 3  o 115.219 3.6762 128319.30  8169.64   133513.20  11558.74  123134.60  11548.49  117.477 5.1070 112.800 5.3163 4.677040       7.371897  
1 1 1 18  -18 4  o 54.036  2.4868 28254.01   2588.12   28147.83   3679.87   28357.94   3640.75   53.874  3.5568 54.079  3.5049 -0.2049522     4.993545  
1 1 1 18  -18 5  o 163.721 4.7907 259049.09  15131.00  280182.91  20230.95  232219.80  22794.64  170.230 6.1641 154.889 7.6441 15.34079       9.819763  
1 1 1 18  -18 6  o 58.608  2.5544 33230.34   2884.26   34069.34   4106.40   32413.41   4052.06   59.290  3.6033 57.823  3.6472 1.467037       5.127033  
1 1 1 18  -18 7  o 21.069  1.7695 4316.73    713.338   4881.87    1386.48   4113.28    831.888   22.240  3.3305 20.529  2.1292 1.710466       3.952943  
1 1 1 18  -18 8  o 31.739  2.3201 9779.06    1412.28   9722.19    2017.39   9833.71    1977.71   31.552  3.3625 31.744  3.2729 -0.1918564     4.692394  
1 1 1 18  -18 9  o 33.250  2.3139 10727.22   1476.53   10413.05   2109.66   11028.88   2067.26   32.663  3.3939 33.642  3.2212 -0.9790955     4.679120  
1 1 1 18  -18 10 o 36.456  2.3193 12884.92   1624.39   14359.07   2320.49   11468.42   2274.66   38.433  3.1541 34.286  3.4836 4.146725       4.699374  
1 1 1 18  -18 11 o 47.361  2.4010 21714.94   2188.94   22794.25   3119.16   20667.61   3072.60   48.470  3.3529 46.134  3.4743 2.336777       4.828276  
1 1 1 18  -18 12 o 59.573  2.5452 34331.34   2921.49   36534.04   4157.37   32182.40   4106.33   61.410  3.5203 57.612  3.7105 3.797974       5.114674  
1 1 1 18  -18 13 o 45.107  2.3781 19701.16   2064.25   16833.94   2943.55   22475.76   2895.62   41.589  3.7036 48.144  3.1314 -6.554905      4.849981  
1 1 1 18  -18 14 o 48.842  2.5248 23096.87   2373.40   0.0000     0.0000    23096.87   2373.40   ?       ?      48.842  2.5248 0.000000       2.524764  
1 1 1 18  -18 15 o 100.116 3.2208 96884.71   6219.08   95841.30   8824.96   97914.12   8765.55   99.520  4.6041 100.597 4.5235 -1.076370      6.454497  
1 1 1 18  -18 16 o 30.279  1.8157 8884.82    1056.86   10501.12   1954.53   8216.98    1256.38   32.830  3.1203 29.084  2.2544 3.745487       3.849498  
1 1 1 18  -18 17 o 45.827  2.0303 20318.78   1792.37   18553.04   2226.66   23568.74   3020.85   43.754  2.6476 49.302  3.1899 -5.547997      4.145479  
1 1 1 18  -17 0  o 68.560  2.7036 45459.13   3572.70   40814.83   5077.51   50013.24   5027.97   64.887  4.0725 71.877  3.6340 -6.990059      5.458141  
1 1 1 18  -17 1  o 51.363  2.4609 25532.69   2433.92   20854.64   3461.46   30107.48   3423.04   46.309  3.9069 55.748  3.1928 -9.439041      5.045609  
1 1 1 18  -17 2  o 25.981  1.5095 6540.18    754.153   7191.33    874.800   4655.78    1488.18   27.239  1.6710 21.656  3.6905 5.582390       4.051149  
1 1 1 18  -17 3  o 113.613 3.5082 124757.60  7688.03   120107.30  10900.34  129360.70  10844.89  111.412 5.0795 115.642 4.8669 -4.229874      7.034753  
1 1 1 18  -17 4  o 53.754  2.1290 27944.53   2205.74   29933.82   3682.21   26831.21   2754.67   55.571  3.4481 52.643  2.7188 2.927685       4.391003  
1 1 1 18  -17 5  o 41.417  1.8291 16595.66   1459.40   16519.94   1755.76   16764.90   2624.99   41.303  2.2092 41.537  3.2995 -0.2337379     3.970767  
1 1 1 18  -17 6  o 30.586  2.3028 9084.56    1350.24   9225.88    1930.79   8949.29    1888.95   30.733  3.3050 30.266  3.2843 0.4673481      4.659382  
1 1 1 18  -17 7  o 67.105  2.4140 43538.45   3123.25   45339.03   4095.36   41035.45   4828.53   68.453  3.1060 65.075  3.8594 3.377075       4.954051  
1 1 1 18  -17 8  o 75.198  2.7964 54677.60   4053.98   56106.53   5762.23   53277.11   5704.59   76.125  3.9329 74.172  3.9973 1.953003       5.607614  
1 1 1 18  -17 9  o 29.120  1.7428 8217.41    975.628   7647.69    1820.92   8446.81    1155.47   27.931  3.4490 29.506  2.0403 -1.575298      4.007327  
1 1 1 18  -17 10 o 56.973  2.5196 31403.91   2765.35   29538.95   3935.08   33223.53   3886.95   55.184  3.7140 58.556  3.4526 -3.371334      5.070908  
1 1 1 18  -17 11 o 137.094 3.9776 181635.41  10519.89  185269.80  14909.98  178032.70  14844.99  138.404 5.5898 135.666 5.6786 2.738327       7.968184  
1 1 1 18  -17 12 o 49.429  2.0690 23633.17   1970.66   26219.18   3328.32   22237.22   2445.38   52.002  3.3317 47.915  2.6530 4.086552       4.258956  
1 1 1 18  -17 13 o 51.897  2.4460 26064.59   2444.56   24940.88   3482.30   27156.39   3432.49   50.696  3.5798 52.924  3.3759 -2.227951      4.920586  
1 1 1 18  -17 14 o 69.486  2.6882 46692.30   3600.55   42575.56   5115.96   50732.63   5068.27   66.280  4.0156 72.393  3.6369 -6.112648      5.417760  
1 1 1 18  -17 15 o 20.505  1.9375 4096.29    758.169   4580.85    1346.81   3871.50    917.326   21.526  3.3486 19.874  2.4413 1.651554       4.144038  
1 1 1 18  -17 16 o 98.022  3.1717 92876.11   5996.19   87730.70   8477.28   98027.87   8482.51   95.206  4.6245 100.662 4.3739 -5.455971      6.365278  
1 1 1 18  -17 17 o 46.014  2.0016 20483.33   1774.43   22314.40   3043.42   19540.34   2184.05   47.958  3.3062 44.914  2.5282 3.044483       4.162098  
1 1 1 18  -17 18 o 41.792  3.3255 16971.75   2661.90   0.0000     0.0000    16971.75   2661.90   ?       ?      41.792  3.3255 0.000000       3.325543  
1 1 1 18  -16 0  o 74.155  3.9731 53250.92   5669.02   53250.92   5669.02   0.0000     0.0000    74.155  3.9731 ?       ?      0.000000       3.973061  
1 1 1 18  -16 1  o 54.592  2.4967 28837.92   2625.29   27548.52   3730.76   30102.68   3694.95   53.289  3.6472 55.728  3.4502 -2.439198      5.020536  
1 1 1 18  -16 2  f 71.792  2.7445 49840.55   3798.10   46282.43   5393.12   53341.70   5349.78   69.113  4.0585 74.230  3.7439 -5.117256      5.521639  
1 1 1 18  -16 3  o 52.585  2.4632 26759.61   2494.46   25690.68   3545.59   27807.23   3510.07   51.456  3.5905 53.555  3.4115 -2.099285      4.952830  
1 1 1 18  -16 4  o 28.824  2.2541 8071.55    1244.76   8744.16    1773.40   7418.38    1747.59   29.931  3.1134 27.513  3.3585 2.417612       4.579664  
1 1 1 18  -16 5  o 66.888  2.6614 43270.22   3431.00   42803.43   4873.49   43728.93   4831.12   66.470  3.8125 67.191  3.7378 -0.7212982     5.339149  
1 1 1 18  -16 6  f 22.611  1.6278 4962.18    706.052   5837.43    1477.84   4703.31    803.710   24.376  3.2178 21.987  1.9118 2.389313       3.742861  
1 1 1 18  -16 7  o 117.279 3.5784 132936.70  8095.15   134171.09  11475.52  131713.91  11421.22  117.769 5.0574 116.682 5.0807 1.086433       7.168706  
1 1 1 18  -16 8  o 17.849  2.4435 3133.75    820.199   3433.35    1189.44   2862.14    1132.52   18.560  3.4453 16.897  3.5819 1.662560       4.969985  
1 1 1 18  -16 9  o 110.565 3.5380 118162.50  7544.68   124119.60  10677.07  112221.70  10662.52  113.270 4.8925 107.682 5.1421 5.587944       7.097758  
1 1 1 18  -16 10 o 50.672  2.0342 24832.95   1986.57   26077.27   2485.76   22633.41   3304.92   51.908  2.4869 48.283  3.5696 3.625195       4.350509  
1 1 1 18  -16 11 o 51.358  2.0490 25509.38   2028.17   26702.46   2545.88   23436.90   3355.42   52.526  2.5171 49.138  3.5601 3.388878       4.360024  
1 1 1 18  -16 12 o 74.215  2.5882 53248.84   3703.78   49968.70   5591.81   55812.73   4943.74   71.823  4.0478 75.952  3.3789 -4.129189      5.272765  
1 1 1 18  -16 13 o 104.577 3.3079 105707.00  6672.21   108401.40  9462.55   103042.60  9409.53   105.852 4.6402 103.193 4.7342 2.659012       6.629004  
1 1 1 18  -16 14 o 19.796  2.4067 3840.02    901.216   4897.67    1301.28   2865.12    1249.33   22.307  3.1046 16.888  3.9081 5.419304       4.991179  
1 1 1 18  -16 15 o 25.479  1.8368 6301.31    897.741   6005.60    1085.40   6941.69    1597.28   24.834  2.2889 26.624  3.1686 -1.790737      3.908843  
1 1 1 18  -16 16 o 58.703  2.2309 33322.70   2524.54   32262.35   4050.01   33996.52   3228.53   57.687  3.6541 59.268  2.8288 -1.581329      4.621153  
1 1 1 18  -16 17 o 68.380  2.4416 45207.48   3219.16   47208.94   4262.29   42549.77   4911.62   69.850  3.1680 66.270  3.8544 3.580177       4.989229  
1 1 1 18  -16 18 o 24.441  2.3339 5820.97    1088.26   5837.45    1545.99   5804.77    1532.17   24.355  3.3777 24.289  3.3560 0.6663895E-01  4.761467  
1 1 1 18  -15 0  o 77.981  2.8485 58796.70   4282.50   61925.43   6081.85   55719.86   6031.20   79.984  3.9495 75.851  4.1329 4.133484       5.716625  
1 1 1 18  -15 1  o 59.309  3.6468 34094.30   4156.83   34094.30   4156.83   0.0000     0.0000    59.309  3.6468 ?       ?      0.000000       3.646833  
1 1 1 18  -15 2  o 58.655  2.5469 33283.83   2878.14   31737.46   4087.86   34803.91   4052.98   57.210  3.7201 59.933  3.5171 -2.723480      5.119538  
1 1 1 18  -15 3  o 6.9857  2.3710 434.204    381.532   449.824    546.822   419.387    532.594   7.6760  2.8166 7.5036  2.7751 0.1724629      3.954006  
1 1 1 18  -15 4  o 63.944  2.6151 39548.00   3222.60   38087.93   4576.63   40983.84   4538.48   62.690  3.7980 65.048  3.6272 -2.357765      5.251837  
1 1 1 18  -15 5  o 20.138  1.5900 3940.17    613.355   3846.25    1232.67   3971.07    707.107   19.683  3.3636 20.196  1.8329 -0.5137863     3.830596  
1 1 1 18  -15 6  o 76.664  2.8167 56828.48   4163.17   54788.84   5910.13   58837.33   5865.35   75.215  4.0841 77.962  3.9081 -2.746330      5.652705  
1 1 1 18  -15 7  o 88.196  2.9276 75192.49   4979.45   78108.51   6881.31   71987.25   7214.51   89.851  3.9755 86.234  4.3461 3.617645       5.890123  
1 1 1 18  -15 8  o 79.820  2.8711 61600.13   4418.62   62935.18   6274.15   60286.38   6223.91   80.631  4.0421 78.909  4.0983 1.722267       5.756265  
1 1 1 18  -15 9  o 66.885  2.4443 43254.47   3151.99   46297.80   4909.23   41120.01   4111.33   69.145  3.6897 65.175  3.2769 3.970711       4.934831  
1 1 1 18  -15 10 o 93.553  3.1130 84604.10   5616.40   75494.88   7966.31   93606.54   7919.48   88.297  4.6886 98.370  4.1783 -10.07250      6.280167  
1 1 1 18  -15 11 o 45.416  2.3816 19971.72   2081.53   21405.95   2964.84   18577.62   2923.07   46.968  3.2894 43.724  3.4907 3.244747       4.796392  
1 1 1 18  -15 12 o 138.768 4.0067 186097.91  10726.40  202927.20  15201.19  169408.50  15137.83  144.865 5.4432 132.322 5.9390 12.54352       8.056068  
1 1 1 18  -15 13 o 134.635 4.1044 175194.20  10659.28  189614.70  15794.95  163134.30  14444.42  140.009 5.8545 129.850 5.7745 10.15874       8.223152  
1 1 1 18  -15 14 o 76.844  3.9895 57172.71   5900.21   57172.71   5900.21   0.0000     0.0000    76.844  3.9895 ?       ?      0.000000       3.989487  
1 1 1 18  -15 15 o 27.118  2.2962 7152.02    1191.25   5578.37    1700.98   8666.76    1668.84   23.733  3.8424 29.815  2.9364 -6.081587      4.836010  
1 1 1 18  -15 16 o 80.787  2.8660 63099.80   4464.27   64604.98   6340.53   61620.07   6286.68   81.697  4.0312 79.779  4.0941 1.917519       5.745615  
1 1 1 18  -15 17 o 8.5765  2.7755 686.423    524.495   529.757    751.761   835.013    732.125   8.7173  3.2824 9.6835  3.2844 -0.9661283     4.643423  
1 1 1 18  -15 18 o 49.102  2.0387 23320.75   1929.05   23058.43   3236.52   23465.29   2402.41   48.744  3.4607 49.231  2.5354 -0.4866829     4.290031  
1 1 1 18  -14 0  o 37.620  2.3196 13718.18   1677.04   11051.33   2380.86   16344.33   2362.61   33.624  3.7291 41.032  3.0023 -7.407852      4.787506  
1 1 1 18  -14 1  o 64.792  2.3421 40589.25   2925.82   42300.20   3791.24   38069.71   4600.70   66.120  2.9767 62.674  3.8192 3.446159       4.842241  
1 1 1 18  -14 2  o 61.061  2.5801 36066.52   3035.59   33741.44   4308.19   38359.05   4277.92   58.990  3.8019 62.929  3.5343 -3.938446      5.190924  
1 1 1 18  -14 3  o 112.766 4.9503 123023.60  10754.17  123023.60  10754.17  0.0000     0.0000    112.766 4.9503 ?       ?      0.000000       4.950287  
1 1 1 18  -14 4  o 100.437 4.6069 97610.58   8911.96   97610.58   8911.96   0.0000     0.0000    100.437 4.6069 ?       ?      0.000000       4.606908  
1 1 1 18  -14 5  o 78.174  2.8399 59087.70   4280.21   54949.87   6073.88   63169.48   6032.60   75.320  4.1922 80.789  3.8778 -5.469078      5.710711  
1 1 1 18  -14 6  o 86.892  2.9903 72991.06   5010.48   72327.00   7109.85   73646.26   7062.17   86.441  4.2723 87.231  4.2045 -0.7899933     5.994192  
1 1 1 18  -14 7  o 22.305  2.2562 4853.04    958.491   4940.84    1365.92   4767.87    1345.33   22.387  3.2547 21.982  3.2684 0.4052448      4.612535  
1 1 1 18  -14 8  o 85.577  2.9686 70799.88   4898.62   75473.86   6952.22   66191.28   6903.43   88.315  4.0873 82.681  4.3386 5.634308       5.960715  
1 1 1 18  -14 9  o 153.888 4.3482 228853.70  12909.45  232737.20  18284.74  224993.91  18228.84  155.130 6.1153 152.520 6.2017 2.610046       8.709603  
1 1 1 18  -14 10 o 27.866  1.7104 7526.57    916.015   5941.64    1703.74   8171.01    1086.40   24.530  3.7125 29.024  1.9495 -4.494507      4.193210  
1 1 1 18  -14 11 o 130.923 3.8487 165655.09  9720.51   168997.00  13776.08  162341.41  13717.86  132.183 5.4080 129.546 5.4957 2.637161       7.710309  
1 1 1 18  -14 12 o 91.793  3.0692 81451.57   5433.08   82099.38   7711.54   80813.09   7655.82   92.106  4.3476 91.380  4.3507 0.7261429      6.150667  
1 1 1 18  -14 13 o 94.137  3.1120 85662.72   5649.80   80802.97   8016.23   90459.45   7964.08   91.364  4.5576 96.695  4.2754 -5.330986      6.249095  
1 1 1 18  -14 14 o 35.125  1.8438 11946.27   1246.34   10830.13   1499.57   14439.62   2241.29   33.408  2.3390 38.551  3.0349 -5.142712      3.831677  
1 1 1 18  -14 15 o 23.754  2.3159 5500.13    1048.90   7076.55    1499.00   3987.83    1468.20   26.912  2.9315 19.973  3.9463 6.938871       4.916008  
1 1 1 18  -14 16 o 20.879  1.8457 4242.38    736.556   2980.30    1297.47   4842.52    894.699   17.224  3.9804 22.295  2.1028 -5.070959      4.501717  
1 1 1 18  -14 17 o 32.326  2.2881 10140.93   1419.21   10584.69   2024.79   9712.36    1989.82   32.951  3.2230 31.541  3.3162 1.410250       4.624415  
1 1 1 18  -14 18 o 35.920  1.8132 12490.72   1253.72   12586.08   1516.67   12284.97   2227.85   36.037  2.1896 35.517  3.2852 0.5196381      3.948076  
1 1 1 18  -13 0  o 159.632 4.4870 246251.91  13818.84  239899.59  19570.03  252569.00  19515.66  157.489 6.4481 161.609 6.2649 -4.119110      8.990351  
1 1 1 18  -13 1  o 51.274  2.1008 25428.98   2075.86   29471.54   3511.45   23257.20   2573.75   55.147  3.3124 49.001  2.7306 6.145622       4.292790  
1 1 1 18  -13 2  o 98.148  3.1846 93114.55   6028.20   97220.73   8600.59   89149.33   8451.68   100.242 4.4538 95.977  4.5730 4.265465       6.383454  
1 1 1 18  -13 3  o 46.437  1.9844 20860.38   1775.52   19421.99   2174.87   23734.73   3074.42   44.777  2.5253 49.473  3.2356 -4.695423      4.104425  
1 1 1 18  -13 4  o 96.751  3.1724 90485.23   5919.48   89729.23   8391.14   91234.16   8351.83   96.292  4.5250 97.100  4.4658 -0.8086548     6.357578  
1 1 1 18  -13 5  o 91.413  3.0051 80775.61   5297.96   81840.99   7363.88   79632.43   7628.00   91.969  4.1568 90.707  4.3673 1.261894       6.029311  
1 1 1 18  -13 6  f 94.571  3.1296 86455.51   5707.91   84286.83   8096.11   88598.77   8048.52   93.320  4.5057 95.689  4.3669 -2.369118      6.274587  
1 1 1 18  -13 7  o 54.375  2.4806 28609.41   2597.98   24521.02   3691.83   32620.19   3656.62   50.247  3.8335 58.030  3.2762 -7.783089      5.042703  
1 1 1 18  -13 8  o 13.407  2.2780 1784.11    568.723   1935.25    767.558   1600.12    846.869   13.894  2.9518 12.658  3.3947 1.235207       4.498569  
1 1 1 18  -13 9  o 138.214 4.1881 184628.80  11165.97  188838.41  16566.36  181124.41  15115.32  139.709 6.1552 136.838 5.7325 2.870575       8.411158  
1 1 1 18  -13 10 o 49.336  2.0268 23543.23   1926.98   23737.63   2400.55   23190.98   3231.30   49.517  2.5186 48.886  3.4447 0.6314316      4.267221  
1 1 1 18  -13 11 o 149.182 4.4644 215089.41  12847.60  217675.09  19250.38  213012.59  17251.96  149.995 6.6622 148.404 6.0321 1.591370       8.987299  
1 1 1 18  -13 12 o 110.037 4.8616 117144.80  10305.57  117144.80  10305.57  0.0000     0.0000    110.037 4.8616 ?       ?      0.000000       4.861578  
1 1 1 18  -13 13 o 61.118  3.6604 36198.91   4300.67   36198.91   4300.67   0.0000     0.0000    61.118  3.6604 ?       ?      0.000000       3.660412  
1 1 1 18  -13 14 o 33.049  2.2847 10597.40   1449.26   13091.97   2068.16   8190.59    2031.46   36.704  2.9423 28.885  3.7286 7.818632       4.749698  
1 1 1 18  -13 15 o 35.704  2.2960 12359.94   1574.72   10261.87   2243.20   14398.44   2211.12   32.395  3.6490 38.499  2.9976 -6.103790      4.722370  
1 1 1 18  -13 16 o 73.100  2.7429 51670.40   3865.24   48303.47   5492.18   54974.55   5440.74   70.612  4.0444 75.361  3.7502 -4.748596      5.515541  
1 1 1 18  -13 17 o 9.0943  2.7901 797.571    536.711   836.422    763.410   759.600    754.713   9.7685  3.3530 9.4802  3.3293 0.2883444      4.725102  
1 1 1 18  -13 18 o 98.255  4.4914 93414.80   8499.98   93414.80   8499.98   0.0000     0.0000    98.255  4.4914 ?       ?      0.000000       4.491418  
1 1 1 18  -12 0  f 191.785 5.6003 355465.69  20720.15  369194.59  31750.98  345282.19  27345.49  195.354 8.4359 188.949 7.5089 6.405426       11.29369  
1 1 1 18  -12 1  o 142.471 4.1076 196160.00  11289.78  202197.30  15994.70  190165.59  15937.78  144.593 5.7394 140.211 5.8991 4.381561       8.230432  
1 1 1 18  -12 2  o 118.506 3.6039 135730.80  8238.34   136678.91  11676.97  134791.09  11624.74  118.864 5.0987 118.039 5.1116 0.8257980      7.219810  
1 1 1 18  -12 3  o 94.478  3.1345 86285.68   5711.14   82111.29   8096.42   90419.81   8057.27   92.102  4.5662 96.671  4.3268 -4.569374      6.290522  
1 1 1 18  -12 4  o 48.390  2.4075 22666.21   2242.77   22783.01   3185.31   22551.39   3158.38   48.453  3.4262 48.206  3.4147 0.2473488      4.837240  
1 1 1 18  -12 5  o 88.799  3.0210 76227.95   5173.12   81389.08   7338.36   71129.53   7293.63   91.715  4.1539 85.713  4.4212 6.001266       6.066450  
1 1 1 18  -12 6  o 125.323 3.7379 151791.00  9036.57   148633.41  12806.25  154922.50  12753.20  123.952 5.3625 126.557 5.2292 -2.605614      7.490098  
1 1 1 18  -12 7  o 85.150  2.8558 70089.43   4689.42   69082.07   6435.49   71229.84   6847.32   84.490  3.9550 85.788  4.1453 -1.297211      5.729371  
1 1 1 18  -12 8  o 95.527  3.1474 88210.22   5798.47   86027.48   8223.68   90368.28   8177.06   94.280  4.5299 96.641  4.3928 -2.361015      6.310086  
1 1 1 18  -12 9  o 106.425 3.3586 109476.90  6894.31   107377.00  9775.41   111555.20  9724.83   105.342 4.8179 107.382 4.7009 -2.039375      6.731258  
1 1 1 18  -12 10 o 65.838  2.6444 41922.77   3355.44   39224.32   4770.35   44565.28   4720.65   63.615  3.9017 67.839  3.6163 -4.224010      5.319833  
1 1 1 18  -12 11 o 77.914  2.8311 58695.23   4252.80   63082.63   6042.90   54389.71   5986.24   80.733  3.8872 74.936  4.1527 5.796829       5.688216  
1 1 1 18  -12 12 o 62.920  2.3650 38281.99   2868.70   35258.27   3732.97   42643.23   4483.20   60.341  3.2150 66.362  3.5107 -6.020462      4.760340  
1 1 1 18  -12 13 o 101.142 3.2421 98880.23   6324.59   105130.30  8981.70   92733.13   8907.40   104.247 4.4717 97.884  4.7260 6.363258       6.506261  
1 1 1 18  -12 14 o 40.915  2.3348 16217.01   1837.21   15711.54   2620.37   16705.74   2576.60   40.193  3.4079 41.468  3.2432 -1.274258      4.704492  
1 1 1 18  -12 15 o 9.5051  2.7625 888.731    537.175   1085.74    773.462   705.167    746.611   10.682  3.3612 9.2715  3.3061 1.410970       4.714672  
1 1 1 18  -12 16 o 36.259  2.3032 12746.33   1604.46   12079.59   2284.42   13395.43   2254.00   35.205  3.4023 37.110  3.1756 -1.905022      4.654040  
1 1 1 18  -12 17 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 18  -12 18 f 65.895  2.4122 41983.86   3064.52   45220.71   4773.39   39714.30   3997.02   68.337  3.6300 64.050  3.2419 4.287338       4.866890  
1 1 1 18  -11 0  o 39.739  2.3349 15301.32   1784.00   15807.58   2530.38   14800.96   2515.59   40.328  3.2772 39.006  3.3726 1.322048       4.702643  
1 1 1 18  -11 1  o 46.815  1.8482 21196.01   1667.73   23492.88   2029.60   16421.30   2926.27   49.279  2.1377 41.070  3.7301 8.209236       4.299272  
1 1 1 18  -11 2  o 63.616  2.6141 39143.59   3204.68   42026.21   4551.20   36308.86   4513.24   65.874  3.5911 61.200  3.8379 4.673889       5.256002  
1 1 1 18  -11 3  o 113.412 3.5009 124317.50  7658.55   121030.20  10855.28  127575.40  10806.53  111.842 5.0387 114.840 4.8838 -2.997055      7.017148  
1 1 1 18  -11 4  o 110.958 3.4930 119000.30  7475.69   117623.10  10736.84  120296.20  10414.95  110.253 5.0561 111.511 4.8479 -1.257622      7.004695  
1 1 1 18  -11 5  o 45.112  2.3687 19705.40   2056.37   20372.04   2923.24   19052.35   2893.29   45.812  3.3268 44.289  3.4090 1.523006       4.763271  
1 1 1 18  -11 6  o 70.022  2.7018 47414.28   3646.75   46897.07   5178.81   47922.97   5136.01   69.583  3.8691 70.346  3.7946 -0.7633438     5.419314  
1 1 1 18  -11 7  o 24.878  1.6155 6001.43    771.954   5677.49    893.117   6958.27    1534.96   24.171  1.9293 26.672  3.0338 -2.500999      3.595278  
1 1 1 18  -11 8  o 55.044  2.4836 29316.14   2633.29   31109.26   3744.24   27561.21   3704.16   56.656  3.4382 53.303  3.6199 3.353294       4.992502  
1 1 1 18  -11 9  o 69.484  2.6984 46690.51   3614.02   45428.29   5138.38   47926.17   5084.04   68.479  3.9016 70.351  3.7557 -1.871368      5.415459  
1 1 1 18  -11 10 o 90.921  4.3589 80007.10   7631.42   80007.10   7631.42   0.0000     0.0000    90.921  4.3589 ?       ?      0.000000       4.358896  
1 1 1 18  -11 11 o 65.434  3.7643 41480.29   4736.71   41480.29   4736.71   0.0000     0.0000    65.434  3.7643 ?       ?      0.000000       3.764268  
1 1 1 18  -11 12 o 46.522  1.7133 20926.62   1536.63   21227.77   2183.27   20631.00   2163.12   46.824  2.4226 46.159  2.4352 0.6653252      3.435004  
1 1 1 18  -11 13 o 71.122  2.5037 48904.35   3433.45   42681.64   5257.47   53531.85   4533.77   66.357  4.1230 74.390  3.1631 -8.033340      5.196552  
1 1 1 18  -11 14 o 68.487  3.8229 45431.89   5036.18   45431.89   5036.18   0.0000     0.0000    68.487  3.8229 ?       ?      0.000000       3.822905  
1 1 1 18  -11 15 o 66.028  3.7681 42234.96   4784.98   42234.96   4784.98   0.0000     0.0000    66.028  3.7681 ?       ?      0.000000       3.768144  
1 1 1 18  -11 16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 18  -11 17 o 33.274  1.7334 10719.67   1110.02   12438.36   2115.08   10066.35   1304.04   35.757  3.0933 32.219  2.1074 3.538349       3.742929  
1 1 1 18  -11 18 o 29.424  1.3681 8378.12    775.268   8622.13    1112.25   8147.54    1081.20   29.819  1.9420 28.983  1.9429 0.8359241      2.747058  
1 1 1 18  -10 0  o 92.360  3.1071 82462.91   5534.05   72622.10   7830.25   92284.03   7822.42   86.596  4.6998 97.672  4.1566 -11.07648      6.274179  
1 1 1 18  -10 1  o 108.398 3.4048 113571.30  7118.74   120598.90  10089.11  106603.90  10045.85  111.658 4.6892 104.954 4.9704 6.703491       6.833296  
1 1 1 18  -10 2  o 18.457  2.3118 3340.94    806.000   3784.46    1141.99   2900.72    1137.73   19.553  3.1298 17.013  3.5765 2.540058       4.752558  
1 1 1 18  -10 3  o 64.960  2.6321 40813.15   3295.12   40647.78   4682.02   40975.45   4638.29   64.772  3.7591 65.037  3.7083 -0.2643433     5.280381  
1 1 1 18  -10 4  o 127.093 3.8971 156116.70  9553.92   153539.30  14005.07  158360.00  13066.29  125.966 5.7724 127.953 5.2992 -1.986771      7.835978  
1 1 1 18  -10 5  o 50.820  2.4363 24996.09   2384.09   23041.32   3387.86   26913.80   3355.59   48.714  3.6272 52.690  3.3145 -3.976292      4.913487  
1 1 1 18  -10 6  o 103.226 3.2950 102996.00  6560.23   97640.30   9303.91   108291.40  9251.44   100.442 4.8104 105.803 4.5383 -5.360550      6.613338  
1 1 1 18  -10 7  o 55.922  2.7188 30268.93   2927.41   30268.93   2927.41   0.0000     0.0000    55.922  2.7188 ?       ?      0.000000       2.718766  
1 1 1 18  -10 8  o 83.139  4.1576 66910.26   6654.26   66910.26   6654.26   0.0000     0.0000    83.139  4.1576 ?       ?      0.000000       4.157632  
1 1 1 18  -10 9  o 58.885  2.5370 33544.00   2878.27   34194.23   4092.26   32907.44   4049.06   59.400  3.5840 58.266  3.6162 1.134525       5.091415  
1 1 1 18  -10 10 o 43.825  2.3681 18600.18   1996.86   19466.56   2847.49   17761.83   2801.05   44.777  3.3164 42.752  3.4211 2.025040       4.764739  
1 1 1 18  -10 11 o 84.518  2.8321 69053.83   4616.15   71851.20   6333.26   65883.36   6742.39   86.177  3.8149 82.492  4.2465 3.684837       5.708462  
1 1 1 18  -10 12 o 67.808  2.6709 44466.55   3490.70   45646.11   4969.49   43317.71   4904.34   68.652  3.7627 66.869  3.8135 1.782150       5.357298  
1 1 1 18  -10 13 o 63.994  2.6123 39609.36   3221.60   40062.84   4593.87   39170.53   4519.10   64.305  3.7150 63.584  3.6962 0.7214890      5.240473  
1 1 1 18  -10 14 o 19.841  3.5053 3914.73    1294.05   3914.73    1294.05   0.0000     0.0000    19.841  3.5053 ?       ?      0.000000       3.505295  
1 1 1 18  -10 15 o 64.921  3.6819 40829.02   4597.33   0.0000     0.0000    40829.02   4597.33   ?       ?      64.921  3.6819 0.000000       3.681907  
1 1 1 18  -10 16 o 78.601  2.8332 59734.14   4293.63   62757.67   6120.25   56803.90   6025.09   80.522  3.9478 76.590  4.0883 3.931694       5.683212  
1 1 1 18  -10 17 o 28.876  1.7089 8079.88    948.706   10390.88   1864.45   7272.47    1102.04   32.668  2.9884 27.363  2.1016 5.304548       3.653360  
1 1 1 18  -10 18 o 23.169  1.7017 5211.57    756.129   7050.41    1508.03   4594.03    873.919   26.859  2.9561 21.710  2.1111 5.149523       3.632512  
1 1 1 18  -9  0  o 30.965  1.6476 9284.87    981.742   9978.14    1939.01   9045.89    1138.45   31.988  3.1809 30.546  1.9399 1.442266       3.725770  
1 1 1 18  -9  1  o 108.576 3.4139 113944.30  7149.41   107341.10  10125.16  120510.00  10096.49  105.316 4.9925 111.616 4.6944 -6.300041      6.852912  
1 1 1 18  -9  2  o 35.514  2.2994 12229.93   1568.60   9561.50    2229.69   14844.69   2207.16   31.241  3.7719 39.098  2.9448 -7.857426      4.785295  
1 1 1 18  -9  3  o 88.105  3.0239 75043.82   5137.52   65577.16   7291.61   84376.32   7239.77   82.280  4.6072 93.392  4.0235 -11.11113      6.116769  
1 1 1 18  -9  4  o 64.968  2.3787 40810.90   2979.47   39504.73   3872.69   42705.38   4663.98   63.885  3.1487 66.403  3.6510 -2.517887      4.821211  
1 1 1 18  -9  5  o 66.869  2.6593 43245.11   3427.30   42213.47   4870.23   44257.25   4823.96   66.007  3.8371 67.599  3.7094 -1.591400      5.336938  
1 1 1 18  -9  6  o 45.567  3.3958 20160.39   2966.80   20160.39   2966.80   0.0000     0.0000    45.567  3.3958 ?       ?      0.000000       3.395827  
1 1 1 18  -9  7  o 40.650  1.8244 15988.08   1428.58   15478.93   1716.02   17137.69   2578.53   39.976  2.2316 42.007  3.2027 -2.031025      3.903501  
1 1 1 18  -9  8  o 99.308  3.2003 95328.22   6129.65   95011.41   8652.86   95647.34   8684.51   99.091  4.5336 99.423  4.5350 -0.3316879     6.412489  
1 1 1 18  -9  9  o 14.368  2.3313 2044.65    624.714   2222.76    873.236   1857.92    894.091   14.892  3.1355 13.606  3.4098 1.286160       4.632317  
1 1 1 18  -9  10 o 46.162  1.9377 20612.33   1723.56   20877.68   2125.43   20102.69   2945.51   46.438  2.3779 45.502  3.3760 0.9354248      4.129365  
1 1 1 18  -9  11 f 96.985  3.1552 90921.55   5901.82   98460.10   8440.52   83709.98   8255.44   100.885 4.3424 92.994  4.6112 7.891281       6.333979  
1 1 1 18  -9  12 o 58.438  2.5384 33038.02   2857.87   35099.19   4074.97   31042.93   4009.12   60.188  3.5212 56.580  3.6892 3.607906       5.099909  
1 1 1 18  -9  13 o 104.240 4.7197 105138.20  9476.53   105138.20  9476.53   0.0000     0.0000    104.240 4.7197 ?       ?      0.000000       4.719672  
1 1 1 18  -9  14 o 36.998  3.2295 13318.69   2284.42   0.0000     0.0000    13318.69   2284.42   ?       ?      36.998  3.2295 0.000000       3.229486  
1 1 1 18  -9  15 o 96.175  3.1491 89410.08   5841.00   95943.06   8321.03   83064.05   8201.10   99.585  4.3371 92.634  4.5986 6.950974       6.321203  
1 1 1 18  -9  16 o 88.239  2.9055 75265.01   4944.51   81752.32   6858.14   68242.79   7135.28   91.932  3.8715 83.951  4.4166 7.980240       5.873230  
1 1 1 18  -9  17 o 33.580  1.7522 10917.88   1132.39   13104.71   2170.57   10100.12   1327.33   36.710  3.0904 32.271  2.1419 4.438923       3.760093  
1 1 1 18  -8  0  o 86.512  4.2575 72444.78   7091.37   72444.78   7091.37   0.0000     0.0000    86.512  4.2575 ?       ?      0.000000       4.257532  
1 1 1 18  -8  1  o 82.539  3.8120 65923.73   6059.91   0.0000     0.0000    65923.73   6059.91   ?       ?      82.539  3.8120 0.000000       3.811995  
1 1 1 18  -8  2  o 113.775 3.5151 125115.50  7714.33   120573.90  10936.71  129612.60  10882.92  111.629 5.0866 115.755 4.8792 -4.125740      7.048407  
1 1 1 18  -8  3  o 169.726 4.7073 278375.81  15414.59  276633.00  21839.99  280105.59  21759.28  169.126 6.6999 170.189 6.6331 -1.062515      9.427998  
1 1 1 18  -8  4  o 93.853  3.1253 85148.67   5656.78   80973.03   8034.00   89254.13   7966.21   91.460  4.5629 96.046  4.3058 -4.585922      6.273756  
1 1 1 18  -8  5  o 19.218  1.6161 3591.68    594.253   3553.99    1180.09   3604.49    687.828   18.903  3.3555 19.229  1.8760 -0.3263893     3.844345  
1 1 1 18  -8  6  o 32.600  2.2674 10311.65   1418.60   10575.82   2023.74   10056.44   1989.11   32.937  3.2227 32.107  3.2527 0.8299141      4.578902  
1 1 1 18  -8  7  o 86.268  2.9792 71947.55   4955.92   70748.65   7043.29   73123.21   6974.67   85.490  4.2797 86.922  4.1671 -1.431831      5.973304  
1 1 1 18  -8  8  o 66.738  3.7876 43146.41   4861.67   43146.41   4861.67   0.0000     0.0000    66.738  3.7876 ?       ?      0.000000       3.787636  
1 1 1 18  -8  9  o 99.744  3.2277 96167.97   6209.33   97482.85   8816.15   94873.66   8746.88   100.373 4.5600 99.016  4.5867 1.356422       6.467729  
1 1 1 18  -8  10 o 51.182  2.4465 25352.45   2411.16   22378.48   3440.26   28223.67   3380.31   47.995  3.7411 53.966  3.2587 -5.970100      4.961342  
1 1 1 18  -8  11 o 43.948  2.3719 18704.47   2005.62   19584.91   2867.88   17861.70   2805.88   44.913  3.3301 42.873  3.4171 2.039570       4.771420  
1 1 1 18  -8  12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 18  -8  13 o 62.131  2.2340 37323.14   2676.14   41847.32   3460.91   30595.66   4220.33   65.775  2.7305 56.153  3.9163 9.621426       4.774183  
1 1 1 18  -8  14 o 43.949  2.3576 18704.74   1993.68   20802.16   2861.86   16727.08   2778.95   46.303  3.2205 41.473  3.5023 4.829548       4.757964  
1 1 1 18  -8  15 o 91.147  3.0558 80310.34   5371.38   88500.16   7664.13   72404.26   7530.21   95.645  4.1592 86.475  4.5248 9.170341       6.145986  
1 1 1 18  -8  16 o 61.813  2.5731 36958.44   3064.87   41762.78   4393.51   32404.27   4277.59   65.673  3.4765 57.801  3.8541 7.871696       5.190378  
1 1 1 18  -8  17 o 55.785  1.9232 30085.32   2068.82   32493.63   2944.46   27737.23   2907.41   57.950  2.6379 53.522  2.8228 4.427975       3.863576  
1 1 1 18  -7  0  o 42.321  3.3667 17403.83   2728.95   17403.83   2728.95   0.0000     0.0000    42.321  3.3667 ?       ?      0.000000       3.366703  
1 1 1 18  -7  1  o 84.814  2.9723 69545.17   4860.84   66133.95   6882.43   72940.27   6866.14   82.645  4.3272 86.816  4.1069 -4.170494      5.965884  
1 1 1 18  -7  2  f 39.575  2.3314 15175.29   1773.89   15154.44   2522.07   15195.71   2495.46   39.475  3.3396 39.532  3.2987 -0.5753708E-01 4.694067  
1 1 1 18  -7  3  o 111.633 3.5117 120453.10  7561.42   115842.70  10868.14  124778.70  10526.96  109.409 5.1582 113.575 4.8103 -4.165756      7.053113  
1 1 1 18  -7  4  o 117.647 3.5859 133771.91  8137.65   137247.00  11555.60  130353.00  11461.73  119.114 5.0348 116.075 5.1257 3.039589       7.184838  
1 1 1 18  -7  5  o 20.601  2.2689 4147.78    887.749   4038.10    1262.69   4254.99    1248.37   20.180  3.3580 20.747  3.2200 -0.5671215     4.652361  
1 1 1 18  -7  6  o 18.455  2.2937 3339.32    799.887   3446.81    1140.78   3235.35    1121.88   18.617  3.2934 18.016  3.3477 0.6012344      4.696063  
1 1 1 18  -7  7  f 63.966  2.6144 39574.69   3222.84   40852.73   4594.41   38336.61   4522.02   64.940  3.6784 62.899  3.7396 2.041843       5.245538  
1 1 1 18  -7  8  o 71.803  2.7395 49856.34   3791.85   45056.67   5399.07   54528.11   5326.65   68.185  4.1194 75.056  3.6861 -6.871361      5.527799  
1 1 1 18  -7  9  o 88.762  3.0253 76166.02   5178.30   77787.81   7362.91   74578.75   7284.18   89.653  4.2648 87.778  4.3102 1.875244       6.063538  
1 1 1 18  -7  10 o 75.067  2.7948 54487.27   4044.50   51425.03   5750.38   57485.21   5689.68   72.862  4.1032 77.062  3.8352 -4.200340      5.616489  
1 1 1 18  -7  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 18  -7  12 o 32.266  1.7938 10083.93   1113.38   8830.84    1319.56   13180.50   2074.33   30.155  2.2828 36.829  2.9409 -6.673592      3.722959  
1 1 1 18  -7  13 o 82.920  2.9232 66475.05   4673.77   64589.27   6669.07   68295.14   6551.90   81.676  4.2426 84.002  4.0507 -2.326073      5.865804  
1 1 1 18  -7  14 o 17.560  2.3726 3031.81    784.050   2388.36    1133.26   3622.59    1085.89   15.424  3.8238 19.133  3.0403 -3.709689      4.885153  
1 1 1 18  -7  15 o 32.444  2.2810 10214.24   1420.08   9256.46    2047.47   11102.08   1971.29   30.762  3.5091 33.770  3.0557 -3.007954      4.653092  
1 1 1 18  -7  16 o 49.172  2.0134 23386.58   1907.90   23564.01   3295.31   23297.12   2339.99   49.277  3.4853 49.057  2.4780 0.2199936      4.276379  
1 1 1 18  -7  17 o 9.8941  2.6030 979.451    503.970   777.510    739.756   1154.35    688.450   9.5002  3.2988 10.822  3.1220 -1.321866      4.541952  
1 1 1 18  -6  0  o 247.230 9.2090 591024.31  43892.02  591024.31  43892.02  0.0000     0.0000    247.230 9.2090 ?       ?      0.000000       9.209028  
1 1 1 18  -6  1  o 71.473  2.7508 49400.61   3789.83   43652.61   5366.37   55119.84   5352.92   67.108  4.1612 75.464  3.6842 -8.355919      5.557771  
1 1 1 18  -6  2  o 50.074  2.4448 24268.91   2357.04   23299.80   3347.27   25222.07   3319.62   48.993  3.5621 50.996  3.3900 -2.002945      4.917381  
1 1 1 18  -6  3  o 20.110  1.5846 3929.31    610.449   4878.44    1282.36   3651.22    694.144   22.268  3.0630 19.354  1.8808 2.913979       3.594336  
1 1 1 18  -6  4  o 94.314  3.1363 85987.09   5704.52   85884.27   8111.51   86087.71   8024.01   94.204  4.4714 94.318  4.4175 -0.1142960     6.285520  
1 1 1 18  -6  5  o 87.413  3.0080 73870.25   5070.28   76037.41   7216.32   71757.31   7125.47   88.638  4.2278 86.098  4.2990 2.540192       6.029602  
1 1 1 18  -6  6  o 59.198  2.5560 33901.56   2915.23   31590.41   4159.03   36133.82   4087.43   57.072  3.7950 61.074  3.4799 -4.002010      5.148994  
1 1 1 18  -6  7  o 94.746  3.1398 86775.88   5737.05   87064.99   8165.61   86494.02   8062.20   94.851  4.4704 94.540  4.4281 0.3102341      6.292216  
1 1 1 18  -6  8  o 139.750 4.2131 188754.70  11357.52  182398.00  16875.77  194017.70  15355.57  137.291 6.3824 141.638 5.6250 -4.346832      8.507370  
1 1 1 18  -6  9  o 79.117  3.6758 60572.88   5601.00   60572.88   5601.00   0.0000     0.0000    79.117  3.6758 ?       ?      0.000000       3.675816  
1 1 1 18  -6  10 o 64.515  3.0717 40281.66   3816.15   0.0000     0.0000    40281.66   3816.15   ?       ?      64.515  3.0717 0.000000       3.071729  
1 1 1 18  -6  11 o 66.248  2.6603 42446.57   3396.68   40097.39   4845.25   44716.75   4763.07   64.321  3.9192 67.954  3.6428 -3.632454      5.350723  
1 1 1 18  -6  12 o 70.396  2.7160 47922.44   3685.42   49897.51   5264.84   46024.77   5160.65   71.784  3.8114 68.929  3.8926 2.854698       5.447862  
1 1 1 18  -6  13 o 39.390  2.3251 15034.51   1760.86   15135.75   2533.56   14939.91   2449.06   39.449  3.3574 39.199  3.2648 0.2500687      4.683074  
1 1 1 18  -6  14 o 118.601 3.6037 135949.30  8244.41   135278.59  11740.88  136601.59  11579.50  118.250 5.1536 118.832 5.0573 -0.5820313     7.220536  
1 1 1 18  -6  15 o 25.986  2.2730 6570.38    1129.23   5710.55    1633.04   7358.23    1563.19   24.049  3.6289 27.442  2.9984 -3.392189      4.707402  
1 1 1 18  -6  16 o 99.895  3.2287 96459.36   6220.64   100037.50  8886.96   93022.05   8710.32   101.683 4.5370 98.042  4.6133 3.641174       6.470462  
1 1 1 18  -5  0  f 80.224  2.8925 62225.71   4474.06   58534.21   6343.89   65878.80   6310.79   77.743  4.2414 82.503  3.9725 -4.760368      5.811241  
1 1 1 18  -5  1  f 108.988 3.4279 114812.40  7206.00   104959.60  10202.49  124620.20  10179.19  104.134 5.0886 113.509 4.6535 -9.374657      6.895557  
1 1 1 18  -5  2  o 87.755  2.9418 74444.92   4978.55   80185.99   7277.71   69395.15   6825.50   91.033  4.1506 84.671  4.1872 6.361992       5.895744  
1 1 1 18  -5  3  o 83.114  2.9390 66786.89   4710.03   64869.80   6695.29   68665.20   6627.21   81.853  4.2500 84.228  4.0864 -2.374878      5.895889  
1 1 1 18  -5  4  o 140.681 4.0732 191264.41  11054.62  191081.09  15688.07  191445.20  15579.68  140.553 5.7920 140.689 5.7462 -0.1359711     8.158846  
1 1 1 18  -5  5  f 65.544  2.6493 41550.21   3346.51   42107.96   4776.68   41012.55   4689.89   65.929  3.7673 65.064  3.7483 0.8649368      5.314376  
1 1 1 18  -5  6  o 36.762  2.3053 13101.16   1628.43   12931.19   2331.97   13262.92   2274.97   36.441  3.3511 36.921  3.2229 -0.4797745     4.649410  
1 1 1 18  -5  7  o 24.675  2.2983 5930.16    1082.61   5442.61    1524.01   6426.80    1538.17   23.490  3.4634 25.602  3.1793 -2.112680      4.701337  
1 1 1 18  -5  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 18  -5  9  o 92.628  3.1100 82942.54   5555.37   79511.96   7917.09   86270.03   7797.25   90.630  4.5378 94.424  4.2871 -3.793983      6.242672  
1 1 1 18  -5  10 o 112.091 3.4906 121440.50  7546.96   110359.10  10733.55  132275.30  10613.47  106.779 5.2209 116.947 4.7090 -10.16763      7.030836  
1 1 1 18  -5  11 o 81.762  2.7484 64623.48   4333.54   70137.87   5905.50   58189.46   6378.95   85.151  3.5993 77.511  4.2780 7.640076       5.590769  
1 1 1 18  -5  12 o 43.813  2.3698 18590.16   1997.66   20560.09   2872.80   16745.79   2779.74   46.029  3.2528 41.497  3.5013 4.532330       4.779065  
1 1 1 18  -5  13 o 70.428  2.7195 47965.84   3691.85   48186.49   5291.11   47756.49   5153.74   70.534  3.8995 70.223  3.8146 0.3117218      5.455039  
1 1 1 18  -5  14 o 36.796  2.3139 13125.17   1635.93   11560.74   2361.61   14568.44   2268.31   34.413  3.6071 38.722  3.0581 -4.309055      4.728944  
1 1 1 18  -5  15 o 47.695  1.9899 22003.86   1828.88   22522.67   3198.58   21751.85   2229.23   48.172  3.4613 47.399  2.4435 0.7723923      4.236931  
1 1 1 18  -5  16 o 99.425  3.2100 95551.87   6155.52   106970.30  8806.79   84645.45   8607.07   105.163 4.3457 93.505  4.7823 11.65763       6.461867  
1 1 1 18  -4  0  o 29.026  1.7443 8164.63    973.272   6774.32    1127.92   12217.71   1925.81   26.393  2.2339 35.458  2.8360 -9.065041      3.610138  
1 1 1 18  -4  1  o 62.474  2.6136 37753.76   3146.41   41822.16   4464.77   33739.84   4434.77   65.717  3.5309 58.982  3.9155 6.735317       5.272460  
1 1 1 18  -4  2  o 122.269 3.6918 144487.41  8707.48   151340.20  12338.59  137688.50  12290.01  125.088 5.1185 119.292 5.3483 5.795097       7.402905  
1 1 1 18  -4  3  o 165.849 4.6267 265805.50  14804.47  264032.91  20981.00  267563.09  20892.63  165.228 6.5885 166.334 6.5167 -1.105484      9.266853  
1 1 1 18  -4  4  o 183.165 5.3389 324228.69  18865.12  318286.69  28812.31  328687.69  24959.21  181.368 8.2476 184.364 7.0229 -2.996323      10.83254  
1 1 1 18  -4  5  o 98.414  3.2014 93621.80   6076.37   92425.81   8693.63   94764.10   8496.34   97.726  4.6195 98.965  4.4569 -1.238655      6.419000  
1 1 1 18  -4  6  o 96.748  3.1936 90480.33   5958.80   84632.48   8483.90   96173.92   8371.27   93.501  4.7136 99.704  4.3581 -6.203125      6.419575  
1 1 1 18  -4  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 18  -4  8  o 40.330  2.3501 15759.04   1822.43   16200.21   2623.60   15347.69   2533.38   40.822  3.3576 39.728  3.3326 1.093994       4.730724  
1 1 1 18  -4  9  o 63.050  2.6163 38452.41   3178.84   41081.73   4557.01   35960.28   4436.53   65.125  3.6377 60.908  3.7905 4.217335       5.253686  
1 1 1 18  -4  10 o 70.097  2.7231 47517.26   3679.25   51129.22   5266.52   44073.79   5142.21   72.670  3.7655 67.444  3.9655 5.225914       5.468500  
1 1 1 18  -4  11 o 69.712  2.7161 46997.10   3649.66   50033.52   5226.96   44108.37   5098.25   71.884  3.7785 67.472  3.9296 4.411613       5.451482  
1 1 1 18  -4  12 o 25.811  2.2874 6483.63    1128.41   6723.01    1637.35   6267.08    1557.30   26.178  3.3128 25.266  3.2681 0.9120140      4.653469  
1 1 1 18  -4  13 o 59.001  2.5559 33677.52   2905.45   33826.03   4184.17   33539.23   4037.61   59.072  3.6861 58.827  3.5708 0.2448311      5.132059  
1 1 1 18  -4  14 o 76.024  2.8104 55884.72   4119.04   58057.59   5915.92   53840.20   5738.55   77.439  3.9690 74.564  3.9998 2.874977       5.634831  
1 1 1 18  -4  15 o 77.083  2.8153 57451.02   4183.93   65966.31   6015.25   49470.34   5823.36   82.567  3.7824 71.451  4.2393 11.11571       5.681400  
1 1 1 18  -3  0  o 36.656  2.3142 13026.00   1629.84   11060.18   2321.13   14937.94   2289.09   33.649  3.6292 39.214  3.0466 -5.564957      4.738467  
1 1 1 18  -3  1  o 64.494  2.6444 40231.08   3286.64   42110.18   4665.84   38380.44   4630.38   65.935  3.6788 62.929  3.8282 3.006100       5.309292  
1 1 1 18  -3  2  o 114.262 3.5363 126188.80  7793.98   119281.60  11047.39  133033.59  10997.47  111.024 5.1666 117.275 4.8663 -6.251419      7.097526  
1 1 1 18  -3  3  o 110.393 3.4571 117789.70  7361.11   111395.70  10450.34  124086.40  10370.48  107.288 5.0579 113.261 4.7518 -5.972717      6.939878  
1 1 1 18  -3  4  o 137.433 4.1939 182552.00  11118.19  178091.80  15128.22  187790.59  16395.06  135.684 5.7867 139.322 6.1083 -3.638504      8.414090  
1 1 1 18  -3  5  o 39.671  3.3973 15307.68   2577.69   15307.68   2577.69   0.0000     0.0000    39.671  3.3973 ?       ?      0.000000       3.397270  
1 1 1 18  -3  6  o 49.103  3.4370 23395.55   3238.66   0.0000     0.0000    23395.55   3238.66   ?       ?      49.103  3.4370 0.000000       3.437017  
1 1 1 18  -3  7  o 41.452  1.8681 16625.68   1491.65   16312.06   2703.12   16762.99   1788.64   40.956  3.4496 41.605  2.2343 -0.6492996     4.109962  
1 1 1 18  -3  8  o 23.066  2.3157 5189.09    1017.60   3761.12    1470.61   6500.92    1409.54   19.374  4.0607 25.787  2.8795 -6.413065      4.978000  
1 1 1 18  -3  9  o 44.862  2.3933 19489.47   2066.00   22085.12   2979.08   17084.42   2867.62   47.714  3.2525 41.911  3.5771 5.803101       4.834722  
1 1 1 18  -3  10 o 63.439  2.6305 38927.37   3215.76   40661.61   4617.54   37294.12   4481.08   64.786  3.7061 62.033  3.7581 2.752991       5.278110  
1 1 1 18  -3  11 o 58.617  2.5533 33240.66   2883.50   39384.31   4150.31   27507.93   4009.11   63.775  3.3819 53.229  3.9277 10.54602       5.183025  
1 1 1 18  -3  12 o 60.163  2.1845 34997.28   2533.93   39203.21   3257.60   28553.84   4032.05   63.662  2.6555 54.241  3.8747 9.421535       4.697323  
1 1 1 18  -3  13 o 13.652  2.5259 1857.40    641.420   1256.01    946.399   2368.34    872.330   11.578  3.7267 15.392  3.0425 -3.814626      4.810945  
1 1 1 18  -3  14 o 11.912  2.5903 1423.75    578.886   2155.97    855.905   806.410    785.905   14.664  3.1183 9.7258  3.3987 4.938518       4.612512  
1 1 1 18  -3  15 o 32.691  2.2958 10370.11   1440.19   10684.04   2102.53   10092.61   1976.76   33.096  3.3350 32.168  3.2254 0.9274826      4.639562  
1 1 1 18  -2  0  o 100.459 3.2497 97551.32   6296.30   107140.90  8938.91   88108.75   8870.12   105.244 4.4078 95.401  4.8302 9.842796       6.539033  
1 1 1 18  -2  1  o 37.154  2.3203 13381.36   1656.55   16326.04   2359.96   10521.20   2325.84   41.009  3.0006 32.797  3.7389 8.212532       4.794030  
1 1 1 18  -2  2  o 45.291  2.4029 19862.57   2094.17   17291.36   2976.83   22381.85   2946.61   42.155  3.6938 48.039  3.1943 -5.883110      4.883434  
1 1 1 18  -2  3  o 100.640 3.2718 97903.01   6350.56   82417.04   9029.26   113062.60  8933.60   92.246  5.0881 108.123 4.2869 -15.87681      6.653299  
1 1 1 18  -2  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 18  -2  5  o 10.036  2.7318 1003.92    543.531   630.066    756.526   1402.78    781.417   9.0538  3.3144 11.880  3.2923 -2.825714      4.671647  
1 1 1 18  -2  6  o 33.148  2.3251 10661.87   1478.99   9550.85    2117.64   11719.89   2066.51   31.246  3.5735 34.699  3.1170 -3.452572      4.741919  
1 1 1 18  -2  7  o 58.452  2.5676 33055.32   2891.38   31146.08   4146.21   34862.75   4034.15   56.666  3.8109 59.985  3.4976 -3.319271      5.172646  
1 1 1 18  -2  8  o 70.117  2.7310 47544.77   3690.99   47618.28   5296.58   47475.38   5146.36   70.114  3.9273 70.015  3.8206 0.9970856E-01  5.479137  
1 1 1 18  -2  9  o 91.166  3.0894 80346.55   5431.30   81283.91   7771.29   79451.51   7593.83   91.643  4.4039 90.605  4.3526 1.038788       6.191891  
1 1 1 18  -2  10 o 27.711  2.2820 7465.19    1210.44   8876.98    1770.92   6227.30    1658.27   30.163  3.0835 25.153  3.5092 5.010397       4.671454  
1 1 1 18  -2  11 o 57.017  2.5404 31453.62   2790.23   34724.05   4025.18   28428.48   3871.29   59.865  3.4968 54.132  3.7259 5.733818       5.109818  
1 1 1 18  -2  12 o 36.428  2.3378 12866.23   1635.96   11690.26   2377.44   13923.87   2254.64   34.607  3.6103 37.846  3.1123 -3.238865      4.766635  
1 1 1 18  -2  13 o 82.046  2.9190 65082.71   4617.78   68854.81   6651.94   61573.96   6415.53   84.344  4.0960 79.745  4.1804 4.599442       5.852637  
1 1 1 18  -2  14 o 41.721  2.3661 16862.03   1898.58   17515.41   2770.77   16283.72   2606.73   42.454  3.4081 40.931  3.3264 1.523140       4.762383  
1 1 1 18  -1  0  o 79.250  2.8693 60725.39   4384.23   62166.79   6231.12   59312.23   6169.79   80.136  4.0393 78.267  4.0962 1.869186       5.752812  
1 1 1 18  -1  1  o 75.557  2.8136 55201.45   4098.38   64008.15   5819.94   46538.28   5772.32   81.333  3.7151 69.288  4.3356 12.04491       5.709570  
1 1 1 18  -1  2  o 61.986  3.7378 37236.20   4453.66   37236.20   4453.66   0.0000     0.0000    61.986  3.7378 ?       ?      0.000000       3.737792  
1 1 1 18  -1  3  o 72.844  3.9281 51386.52   5505.50   0.0000     0.0000    51386.52   5505.50   ?       ?      72.844  3.9281 0.000000       3.928100  
1 1 1 18  -1  4  o 54.535  2.5188 28778.49   2645.53   27544.73   3778.12   29965.36   3705.63   53.282  3.6946 55.599  3.4684 -2.317261      5.067557  
1 1 1 18  -1  5  o 32.351  2.3192 10157.62   1439.31   9834.32    2061.30   10465.23   2010.64   31.730  3.4177 32.763  3.2192 -1.033522      4.695163  
1 1 1 18  -1  6  o 68.745  2.7124 45704.86   3594.00   47016.93   5143.46   44453.05   5024.01   69.674  3.8374 67.740  3.8563 1.933319       5.440278  
1 1 1 18  -1  7  f 58.530  2.5644 33142.36   2891.59   34183.86   4150.67   32160.24   4030.62   59.388  3.6365 57.596  3.6423 1.791801       5.146875  
1 1 1 18  -1  8  o 75.089  2.8060 54520.12   4061.90   58180.45   5829.16   51065.21   5663.23   77.524  3.9061 72.608  4.0549 4.916000       5.630214  
1 1 1 18  -1  9  o 92.452  3.1128 82626.81   5549.84   84637.56   7944.71   80710.42   7756.02   93.519  4.4114 91.319  4.4110 2.200310       6.238363  
1 1 1 18  -1  10 o 26.472  2.2943 6817.30    1161.32   9239.19    1685.21   4627.03    1602.60   30.800  2.8661 21.546  3.9987 9.253775       4.919795  
1 1 1 18  -1  11 o 73.239  2.7894 51869.97   3938.14   50825.19   5665.90   52846.46   5477.62   72.436  4.0666 73.879  3.8525 -1.442245      5.601713  
1 1 1 18  -1  12 o 70.514  2.7316 48084.31   3712.78   52464.01   5359.10   44042.00   5148.55   73.614  3.7824 67.419  3.9719 6.194809       5.484749  
1 1 1 18  -1  13 o 77.871  2.8379 58631.75   4260.62   67363.09   6155.43   50600.97   5903.33   83.436  3.8303 72.265  4.2487 11.17072       5.720395  
1 1 1 18  0   0  o 104.960 3.3550 106485.00  6791.78   86527.18   9626.97   126261.90  9583.22   94.514  5.2955 114.267 4.3506 -19.75332      6.853478  
1 1 1 18  0   1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 18  0   2  o 200.583 5.4189 388780.50  20971.98  384033.00  29682.12  393513.09  29635.65  199.277 7.7274 201.730 7.6207 -2.452377      10.85299  
1 1 1 18  0   3  o 68.586  2.7217 45493.65   3597.81   41917.86   5113.52   48999.15   5063.01   65.763  4.0459 71.139  3.6980 -5.376465      5.481291  
1 1 1 18  0   4  o 45.408  2.4171 19966.29   2111.97   19475.24   3018.00   20437.55   2956.52   44.772  3.5187 45.883  3.3598 -1.111378      4.865184  
1 1 1 18  0   5  o 42.242  2.3853 17285.02   1937.96   16576.73   2777.78   17956.70   2705.05   41.284  3.5176 42.998  3.2824 -1.714607      4.811167  
1 1 1 18  0   6  o 100.042 3.2525 96743.28   6275.54   100772.40  8953.62   92852.66   8798.32   102.056 4.5543 97.950  4.6646 4.105888       6.519238  
1 1 1 18  0   7  f 106.343 3.3763 109309.40  6925.15   110697.80  9885.47   107971.30  9704.34   106.963 4.7978 105.636 4.7692 1.326851       6.764913  
1 1 1 18  0   8  o 41.303  2.3591 16526.18   1873.93   19590.28   2711.50   13724.55   2592.76   44.932  3.1446 37.526  3.6226 7.406151       4.797102  
1 1 1 18  0   9  o 104.950 3.3451 106465.40  6771.23   111427.60  9680.97   101712.90  9474.30   107.321 4.6822 102.521 4.7986 4.799667       6.704433  
1 1 1 18  0   10 o 69.447  2.7212 46641.09   3642.48   52260.70   5247.02   41413.81   5060.54   73.474  3.7098 65.366  4.0284 8.108551       5.476400  
1 1 1 18  0   11 o 72.814  2.7693 51269.48   3887.12   56638.38   5600.80   46280.18   5399.17   76.493  3.8033 69.111  4.0632 7.381393       5.565526  
1 1 1 18  0   12 o 42.474  2.3745 17474.02   1939.96   18760.81   2826.75   16328.36   2667.24   43.950  3.3558 40.981  3.4008 2.969616       4.777690  
1 1 1 18  0   13 o 85.275  2.9857 70302.41   4909.41   71551.86   7076.17   69142.81   6817.00   85.975  4.2752 84.516  4.1897 1.459084       5.985882  
1 1 1 18  1   0  o 50.006  3.4913 24263.17   3350.45   0.0000     0.0000    24263.17   3350.45   ?       ?      50.006  3.4913 0.000000       3.491345  
1 1 1 18  1   1  o 83.594  2.9588 67560.45   4769.13   72369.84   6760.04   62794.84   6729.21   86.477  4.0591 80.525  4.3432 5.951973       5.944756  
1 1 1 18  1   2  o 54.878  2.5364 29141.95   2680.80   29215.55   3791.02   29068.33   3791.44   54.888  3.5962 54.748  3.6060 0.1397057      5.092772  
1 1 1 18  1   3  o 48.399  2.4531 22677.48   2285.46   22396.03   3246.10   22954.13   3218.32   48.031  3.5241 48.634  3.4489 -0.6033478     4.930958  
1 1 1 18  1   4  o 72.670  2.7801 51067.31   3894.45   49747.75   5557.58   52340.43   5458.90   71.664  4.0319 73.523  3.8581 -1.858810      5.580450  
1 1 1 18  1   5  o 51.735  2.4816 25903.72   2472.13   25600.51   3542.22   26191.64   3451.77   51.365  3.5936 51.966  3.4592 -0.6016312     4.987956  
1 1 1 18  1   6  o 105.924 3.3765 108450.20  6898.18   103156.00  9834.11   113578.40  9678.74   103.240 4.9468 108.355 4.6360 -5.115143      6.779599  
1 1 1 18  1   7  o 18.587  2.3912 3390.95    838.455   3836.80    1198.73   2963.91    1173.19   19.671  3.2703 17.195  3.6462 2.476286       4.897921  
1 1 1 18  1   8  o 23.061  2.3321 5187.65    1024.35   4936.72    1504.00   5404.77    1399.00   22.327  3.6113 23.446  3.1709 -1.118740      4.805868  
1 1 1 18  1   9  o 73.263  2.7789 51903.23   3924.64   56351.48   5641.80   47732.34   5463.08   76.296  3.8414 70.192  4.0473 6.104530       5.580037  
1 1 1 18  1   10 o 43.415  2.3836 18255.23   1990.82   21784.73   2885.11   15047.20   2750.58   47.392  3.1705 39.305  3.6659 8.087227       4.846793  
1 1 1 18  1   11 o 27.015  2.2861 7097.35    1181.49   9322.12    1724.84   5130.74    1621.68   30.933  2.9219 22.741  3.8284 8.192701       4.816059  
1 1 1 18  1   12 o 59.935  2.5866 34751.29   2986.90   40293.12   4338.27   29756.64   4118.53   64.503  3.4957 55.377  3.8755 9.125607       5.219161  
1 1 1 18  2   0  o 46.829  1.9892 21213.42   1794.89   19447.47   3077.33   22123.95   2209.68   44.734  3.5923 47.806  2.4011 -3.072414      4.320858  
1 1 1 18  2   1  f 18.944  2.5241 3526.52    900.446   2663.00    1250.55   4456.23    1297.60   16.285  4.0048 21.236  3.2687 -4.951143      5.169387  
1 1 1 18  2   2  o 80.916  2.9225 63304.30   4559.37   58055.43   6454.06   68533.24   6441.80   77.418  4.3341 84.152  3.9750 -6.734436      5.880920  
1 1 1 18  2   3  o 26.653  2.3476 6912.64    1196.02   6552.62    1697.10   7267.88    1685.80   25.815  3.4937 27.240  3.2699 -1.424063      4.785178  
1 1 1 18  2   4  o 20.124  2.3920 3965.74    911.471   4041.21    1297.61   3892.23    1280.59   20.174  3.4547 19.787  3.4782 0.3876057      4.902313  
1 1 1 18  2   5  o 91.505  3.0954 80944.02   5462.11   80321.04   7784.17   81548.29   7666.36   91.096  4.4380 91.796  4.3368 -0.6997910     6.205141  
1 1 1 18  2   6  o 29.082  2.3089 8218.44    1286.12   8780.76    1845.34   7687.28    1793.47   29.981  3.2385 28.012  3.3838 1.969183       4.683756  
1 1 1 18  2   7  o 44.465  2.3962 19146.52   2050.06   20713.74   2950.26   17683.22   2850.76   46.196  3.3293 42.651  3.4915 3.544884       4.824390  
1 1 1 18  2   8  o 28.173  2.2985 7715.42    1239.72   7195.61    1800.00   8184.52    1709.94   27.070  3.5269 28.947  3.1073 -1.877516      4.700503  
1 1 1 18  2   9  f 20.933  2.3342 4283.74    927.599   4189.48    1348.20   4368.47    1278.24   20.540  3.5257 21.023  3.2533 -0.4833641     4.797402  
1 1 1 18  2   10 o 76.789  2.8425 57015.66   4207.99   59047.26   6054.71   55117.53   5852.44   78.095  4.0282 75.444  4.0314 2.650772       5.699028  
1 1 1 18  2   11 o 57.590  2.5548 32088.05   2834.36   39015.01   4108.27   25795.98   3915.47   63.476  3.3634 51.534  3.9647 11.94155       5.199129  
1 1 1 18  3   0  o 64.182  2.6396 39843.79   3264.76   44598.81   4630.20   35142.35   4604.04   67.869  3.5449 60.196  3.9828 7.672897       5.331932  
1 1 1 18  3   1  o 81.266  2.9194 63852.86   4574.30   66550.97   6476.58   61167.29   6461.53   82.920  4.0567 79.478  4.2249 3.441780       5.857253  
1 1 1 18  3   2  o 32.223  2.3671 10080.39   1462.74   8865.00    2055.95   11326.25   2081.55   30.084  3.6108 34.099  3.1983 -4.014978      4.823563  
1 1 1 18  3   3  o 92.851  3.1261 83342.52   5597.54   84935.86   7943.82   81771.20   7888.71   93.684  4.4030 91.916  4.4574 1.768433       6.265386  
1 1 1 18  3   4  o 41.300  2.3755 16524.71   1886.67   17431.33   2695.14   15653.53   2641.95   42.358  3.3213 40.115  3.4435 2.242413       4.784187  
1 1 1 18  3   5  o 49.934  2.4545 24135.03   2359.69   26054.35   3376.81   22303.40   3298.77   51.834  3.3920 47.926  3.5902 3.907795       4.939168  
1 1 1 18  3   6  o 82.587  2.9350 65943.30   4673.70   65921.58   6668.49   65964.29   6552.27   82.519  4.1983 82.549  4.1231 -0.3059387E-01 5.884378  
1 1 1 18  3   7  o 27.324  2.3200 7261.38    1212.68   6711.21    1766.95   7751.27    1667.35   26.118  3.5987 28.161  3.1181 -2.042931      4.761634  
1 1 1 18  3   8  o 62.106  2.5977 37310.55   3108.83   43123.41   4468.83   31859.12   4327.67   66.737  3.4794 57.305  3.9343 9.431648       5.252142  
1 1 1 18  3   9  o 61.793  2.5980 36935.24   3093.37   41996.64   4448.82   32197.67   4304.15   65.855  3.5107 57.613  3.8912 8.241901       5.240893  
1 1 1 18  3   10 o 73.619  2.7881 52408.11   3956.83   60884.53   5698.41   44515.85   5498.56   79.318  3.7305 67.767  4.2225 11.55171       5.634356  
1 1 1 18  4   0  o 33.022  1.7973 10560.38   1141.82   9380.23    2055.53   11087.04   1373.16   30.971  3.4978 33.819  2.1130 -2.848078      4.086513  
1 1 1 18  4   1  o 66.617  2.4672 42910.32   3168.56   47091.23   4912.17   39931.18   4146.53   69.739  3.6601 64.219  3.3551 5.519424       4.965155  
1 1 1 18  4   2  o 95.206  3.1676 87621.44   5815.85   88522.49   8217.30   86717.05   8232.44   95.643  4.4611 94.658  4.5164 0.9851227      6.348191  
1 1 1 18  4   3  o 34.658  2.3421 11651.29   1558.38   13026.29   2213.32   10299.50   2194.55   36.593  3.1630 32.465  3.5585 4.127697       4.761058  
1 1 1 18  4   4  o 31.767  2.3171 9795.98    1411.70   10612.52   2018.18   9013.69    1975.40   32.996  3.2075 30.360  3.4291 2.636618       4.695454  
1 1 1 18  4   5  o 56.794  2.5354 31208.53   2773.81   32843.89   3959.50   29632.49   3887.03   58.214  3.5387 55.276  3.6619 2.938309       5.092336  
1 1 1 18  4   6  o 65.113  2.6495 41006.01   3324.69   42456.42   4749.88   39612.86   4655.18   66.204  3.7302 63.938  3.7870 2.266075       5.315621  
1 1 1 18  4   7  o 41.156  2.3604 16409.62   1868.23   15593.92   2687.66   17172.24   2598.74   40.033  3.5120 42.047  3.2249 -2.014965      4.768019  
1 1 1 18  4   8  o 40.683  2.3983 16037.66   1875.96   17601.25   2701.07   14580.61   2607.44   42.566  3.3119 38.698  3.5277 3.867630       4.838703  
1 1 1 18  4   9  o 48.773  2.4574 23028.21   2307.23   22331.79   3307.14   23688.59   3220.43   47.956  3.5971 49.414  3.3954 -1.457565      4.946488  
1 1 1 18  5   0  o 30.723  2.3386 9167.27    1377.10   9034.86    1937.39   9302.48    1957.81   30.404  3.3553 30.858  3.3383 -0.4542427     4.733126  
1 1 1 18  5   1  o 18.691  2.5096 3433.85    882.985   4044.42    1230.65   2786.06    1267.63   20.209  3.2644 16.653  3.9932 3.556227       5.157727  
1 1 1 18  5   2  o 21.439  2.4098 4494.29    980.486   4290.85    1372.04   4706.61    1401.67   20.790  3.5443 21.813  3.4414 -1.022345      4.940133  
1 1 1 18  5   3  f 29.151  2.3196 8257.37    1295.11   8119.52    1830.06   8395.68    1833.05   28.803  3.3526 29.302  3.2964 -0.4985905     4.701688  
1 1 1 18  5   4  o 56.206  2.5224 30565.87   2730.98   34536.88   3881.43   26672.61   3843.24   59.710  3.3798 52.418  3.8228 7.291924       5.102643  
1 1 1 18  5   5  o 9.8820  2.8168 965.333    563.646   1269.74    780.393   633.366    814.961   11.376  3.3362 9.2561  3.4310 2.120057       4.785655  
1 1 1 18  5   6  o 50.021  2.4445 24218.49   2354.25   25508.23   3363.11   22979.19   3296.69   51.284  3.4152 48.655  3.5326 2.628891       4.913508  
1 1 1 18  5   7  o 75.134  2.8028 54585.51   4059.76   59420.94   5793.24   49919.49   5690.85   78.352  3.8403 71.783  4.1225 6.569008       5.634084  
1 1 1 18  5   8  o 35.425  2.3954 12172.83   1629.14   12292.58   2314.87   12055.31   2293.17   35.516  3.4171 35.168  3.4196 0.3478775      4.834297  
1 1 1 18  6   0  o 42.724  3.4147 17737.93   2793.99   0.0000     0.0000    17737.93   2793.99   ?       ?      42.724  3.4147 0.000000       3.414702  
1 1 1 18  6   1  o 40.409  2.3768 15821.61   1846.59   13780.51   2584.84   17949.06   2638.95   37.605  3.6033 42.995  3.2012 -5.390026      4.819847  
1 1 1 18  6   2  o 62.136  2.6205 37347.79   3137.46   39308.98   4418.93   35354.11   4455.37   63.702  3.6067 60.387  3.8403 3.314674       5.268449  
1 1 1 18  6   3  o 108.633 3.4079 114065.10  7140.82   114794.60  10084.61  113331.60  10112.74  108.928 4.8057 108.228 4.8507 0.6996841      6.828212  
1 1 1 18  6   4  o 60.274  2.5692 35143.58   2983.75   37272.17   4225.24   33026.18   4214.12   62.028  3.5420 58.362  3.7589 3.665657       5.164783  
1 1 1 18  6   5  f 21.198  2.4549 4397.16    986.410   4131.81    1349.65   4701.43    1445.24   20.390  3.5567 21.784  3.5581 -1.393431      5.030941  
1 1 1 18  6   6  o 14.349  2.7708 2056.07    740.014   2124.34    1002.51   1974.34    1096.93   14.545  3.5908 14.091  3.8990 0.4539585      5.300530  
1 1 1 18  6   7  o 78.108  2.8446 58988.13   4283.75   58420.64   6086.66   59545.10   6030.01   77.676  4.0718 78.426  3.9945 -0.7499924     5.703951  
1 1 1 18  7   0  o 56.116  2.5585 30470.27   2765.41   0.0000     0.0000    30470.27   2765.41   ?       ?      56.116  2.5585 0.000000       2.558502  
1 1 1 18  7   1  o 51.110  2.5091 25284.85   2469.03   0.0000     0.0000    25284.85   2469.03   ?       ?      51.110  2.5091 0.000000       2.509103  
1 1 1 18  7   2  o 29.706  2.3695 8574.90    1348.08   0.0000     0.0000    8574.90    1348.08   ?       ?      29.706  2.3695 0.000000       2.369526  
1 1 1 18  7   3  o 24.779  3.3472 6036.73    1560.86   0.0000     0.0000    6036.73    1560.86   ?       ?      24.779  3.3472 0.000000       3.347247  
1 1 1 18  7   4  o 53.091  2.4860 27276.25   2541.79   27238.73   3573.16   27314.69   3616.50   52.996  3.5110 53.068  3.5492 -0.7162857E-01 4.992439  
1 1 1 18  7   5  o 45.526  2.4052 20068.92   2107.17   18295.19   2959.20   21893.38   3001.21   43.382  3.5635 47.502  3.2919 -4.120602      4.851305  
1 1 1 18  7   6  o 24.450  2.4045 5828.40    1120.69   6744.07    1591.01   4926.69    1578.84   26.233  3.2071 22.276  3.8066 3.956467       4.977570  
1 1 1 18  8   0  o 28.627  2.3966 7968.68    1312.79   0.0000     0.0000    7968.68    1312.79   ?       ?      28.627  2.3966 0.000000       2.396558  
1 1 1 18  8   1  o 49.020  2.5058 23263.28   2364.31   0.0000     0.0000    23263.28   2364.31   ?       ?      49.020  2.5058 0.000000       2.505818  
1 1 1 18  8   2  o 55.906  2.5857 30244.36   2784.14   0.0000     0.0000    30244.36   2784.14   ?       ?      55.906  2.5857 0.000000       2.585719  
1 1 1 18  8   3  o 22.215  2.5257 4826.76    1064.36   0.0000     0.0000    4826.76    1064.36   ?       ?      22.215  2.5257 0.000000       2.525748  
1 1 1 18  8   4  o 24.142  2.4605 5686.48    1131.15   0.0000     0.0000    5686.48    1131.15   ?       ?      24.142  2.4605 0.000000       2.460463  
1 1 1 18  8   5  o 45.091  2.4506 19690.57   2125.98   0.0000     0.0000    19690.57   2125.98   ?       ?      45.091  2.4506 0.000000       2.450616  
1 1 1 18  9   0  o 31.442  2.3851 9600.82    1437.43   0.0000     0.0000    9600.82    1437.43   ?       ?      31.442  2.3851 0.000000       2.385069  
1 1 1 18  9   1  o 33.004  2.5122 10579.06   1589.17   0.0000     0.0000    10579.06   1589.17   ?       ?      33.004  2.5122 0.000000       2.512152  
1 1 1 18  9   2  o 59.214  2.6324 33923.77   3002.73   0.0000     0.0000    33923.77   3002.73   ?       ?      59.214  2.6324 0.000000       2.632384  
1 1 1 18  9   3  o 18.132  2.7190 3245.28    922.779   0.0000     0.0000    3245.28    922.779   ?       ?      18.132  2.7190 0.000000       2.718967  
1 1 1 18  10  0  o 11.145  3.5156 1180.10    845.650   0.0000     0.0000    1180.10    845.650   ?       ?      11.145  3.5156 0.000000       3.515584  
1 1 1 18  10  1  o 54.410  2.5692 28649.49   2691.95   0.0000     0.0000    28649.49   2691.95   ?       ?      54.410  2.5692 0.000000       2.569159  
1 1 1 18  10  2  o 24.230  2.5794 5733.17    1188.44   0.0000     0.0000    5733.17    1188.44   ?       ?      24.230  2.5794 0.000000       2.579392  
1 1 1 18  11  0  o 10.158  4.0749 454.981    1217.69   0.0000     0.0000    454.981    1217.69   ?       ?      10.158  4.0749 0.000000       4.074914  
1 1 1 19  -25 0  o 63.044  2.6587 38447.18   3229.73   35921.52   4618.39   40864.56   4518.32   60.865  3.9505 64.953  3.6163 -4.088757      5.355725  
1 1 1 19  -25 1  o 54.252  2.5487 28483.39   2662.83   25170.74   3812.92   31637.25   3720.42   50.906  3.9083 57.140  3.3867 -6.233353      5.171529  
1 1 1 19  -25 2  o 84.127  2.9806 68425.70   4834.91   67892.01   6904.13   68939.31   6772.94   83.742  4.2833 84.393  4.1686 -0.6508484     5.976964  
1 1 1 19  -25 3  o 30.806  2.4026 9219.14    1418.04   8507.60    2045.53   9877.49    1967.58   29.454  3.6758 31.818  3.2476 -2.363510      4.904918  
1 1 1 19  -25 4  o 33.132  2.3915 10654.92   1519.92   12315.03   2194.52   9124.39    2107.13   35.566  3.2302 30.523  3.6467 5.042992       4.871665  
1 1 1 19  -25 5  o 35.324  2.4014 12104.62   1628.44   13406.48   2356.72   10915.11   2252.73   37.113  3.3233 33.434  3.5428 3.678658       4.857519  
1 1 1 19  -25 6  o 51.484  2.5097 25655.48   2487.79   28273.28   3588.54   23233.11   3451.98   54.001  3.4592 48.913  3.6814 5.087315       5.051610  
1 1 1 19  -25 7  o 29.010  2.4266 8182.98    1347.03   8837.69    1969.40   7607.43    1846.50   30.055  3.4558 27.848  3.5113 2.206806       4.926638  
1 1 1 19  -25 8  o 25.484  2.5079 6331.65    1218.30   6135.14    1759.32   6512.69    1688.71   24.926  3.7727 25.736  3.4873 -0.8101959     5.137548  
1 1 1 19  -25 9  o 34.761  2.0587 11708.38   1375.80   12182.81   1733.42   10900.75   2261.62   35.428  2.5506 33.410  3.5600 2.018345       4.379368  
1 1 1 19  -24 0  o 41.181  2.4156 16431.45   1912.65   17352.29   2735.67   15550.90   2675.15   42.256  3.3805 39.978  3.5002 2.278599       4.866116  
1 1 1 19  -24 1  o 37.006  2.4012 13279.09   1706.77   11709.02   2437.38   14789.69   2390.78   34.625  3.7024 39.005  3.2020 -4.379910      4.895002  
1 1 1 19  -24 2  o 28.501  2.4025 7899.48    1310.08   8424.64    1879.07   7402.75    1827.49   29.344  3.3774 27.463  3.5270 1.880846       4.883274  
1 1 1 19  -24 3  o 28.760  2.4112 8042.87    1326.87   6938.46    1911.67   9069.54    1843.16   26.531  3.8428 30.482  3.1776 -3.951008      4.986404  
1 1 1 19  -24 4  o 32.519  2.3902 10266.43   1490.58   11831.03   2148.23   8813.77    2069.96   34.854  3.2282 29.991  3.6489 4.863209       4.871898  
1 1 1 19  -24 5  o 15.897  2.8295 2513.83    836.805   3123.24    1230.73   1989.87    1141.18   17.652  3.7274 14.172  3.9974 3.480286       5.465535  
1 1 1 19  -24 6  o 13.182  3.0478 1745.64    760.394   2204.12    1143.96   1382.72    1017.78   14.846  3.9292 12.108  3.8614 2.738877       5.509021  
1 1 1 19  -24 7  o 24.258  2.4848 5741.94    1147.66   5739.95    1683.24   5743.66    1568.85   24.097  3.7380 24.143  3.4638 -0.4624367E-01 5.096188  
1 1 1 19  -24 8  o 28.398  2.5807 7851.65    1399.92   7851.65    1399.92   0.0000     0.0000    28.398  2.5807 ?       ?      0.000000       2.580738  
1 1 1 19  -24 9  o 7.8199  3.3050 30.297     858.289   0.0000     0.0000    30.297     858.289   ?       ?      7.8199  3.3050 0.000000       3.304979  
1 1 1 19  -24 10 o 29.814  1.7816 8613.50    1021.09   7942.30    1895.54   8887.89    1211.97   28.463  3.5237 30.267  2.0862 -1.804520      4.094943  
1 1 1 19  -24 11 o 13.363  2.7592 1788.28    688.445   1670.39    989.082   1899.08    958.838   13.012  3.7386 13.770  3.5747 -0.7580862     5.172577  
1 1 1 19  -23 0  o 102.363 3.3210 101283.60  6556.37   92588.32   9324.20   109787.20  9220.89   97.796  4.9531 106.535 4.4919 -8.738335      6.686562  
1 1 1 19  -23 1  o 90.714  3.0981 79551.98   5419.48   78178.92   7715.69   80889.08   7613.94   89.869  4.4596 91.424  4.3247 -1.554688      6.212125  
1 1 1 19  -23 2  o 41.126  2.4167 16388.41   1911.00   16694.46   2735.21   16096.56   2671.06   41.437  3.4493 40.684  3.4316 0.7525177      4.865493  
1 1 1 19  -23 3  o 35.260  2.3958 12060.37   1621.70   13493.38   2328.24   10709.97   2260.14   37.238  3.2707 33.110  3.5922 4.128906       4.858088  
1 1 1 19  -23 4  o 11.935  3.0443 1428.46    703.838   1470.05    1023.28   1391.12    969.635   12.395  3.8612 12.059  3.7589 0.3354063      5.388672  
1 1 1 19  -23 5  o 53.056  2.5183 27242.63   2572.97   30743.26   3692.20   23937.70   3587.51   56.322  3.4105 49.647  3.7699 6.675316       5.083647  
1 1 1 19  -23 6  o 33.539  3.5266 10982.00   2250.07   10982.00   2250.07   0.0000     0.0000    33.539  3.5266 ?       ?      0.000000       3.526560  
1 1 1 19  -23 7  o 49.353  3.4675 23635.15   3283.82   0.0000     0.0000    23635.15   3283.82   ?       ?      49.353  3.4675 0.000000       3.467465  
1 1 1 19  -23 8  o 37.985  1.8379 13965.08   1344.21   13944.42   1625.05   14009.86   2392.10   37.936  2.2279 37.948  3.2968 -0.1149368E-01 3.979017  
1 1 1 19  -23 9  o 7.1234  2.6182 385.442    472.828   356.139    698.738   410.194    642.193   7.9761  3.1224 7.9151  3.0214 0.6094694E-01  4.344878  
1 1 1 19  -23 10 f 37.757  2.3494 13818.71   1704.57   12948.69   2449.81   14635.23   2373.28   36.450  3.5241 38.800  3.1956 -2.350437      4.757242  
1 1 1 19  -23 11 o 49.437  2.0212 23639.27   1925.64   20264.11   3272.66   25426.64   2381.55   45.657  3.7445 51.258  2.4126 -5.601196      4.454417  
1 1 1 19  -23 12 o 28.194  2.3275 7727.73    1255.99   6927.48    1799.27   8488.28    1754.06   26.542  3.6032 29.483  3.1283 -2.941345      4.771681  
1 1 1 19  -23 13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 19  -22 0  o 68.795  2.7369 45771.84   3628.98   42944.76   5172.15   48513.12   5093.06   66.567  4.0424 70.782  3.7391 -4.215759      5.506523  
1 1 1 19  -22 1  o 51.941  2.5144 26111.57   2514.71   23355.29   3586.22   28777.87   3527.19   49.032  3.8173 54.488  3.3684 -5.455933      5.091001  
1 1 1 19  -22 2  o 66.399  2.6958 42641.78   3449.58   43318.75   4918.08   41986.20   4839.76   66.870  3.8243 65.830  3.8234 1.039894       5.407707  
1 1 1 19  -22 3  o 74.199  2.8131 53238.22   4023.78   51490.53   5732.79   54935.27   5649.10   72.909  4.0879 75.326  3.8966 -2.416908      5.647471  
1 1 1 19  -22 4  o 57.106  3.6828 31620.68   4039.86   31620.68   4039.86   0.0000     0.0000    57.106  3.6828 ?       ?      0.000000       3.682766  
1 1 1 19  -22 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 19  -22 6  o 51.147  2.4931 25320.09   2455.11   26710.51   3541.81   24034.07   3406.25   52.477  3.5151 49.762  3.5681 2.714737       5.008732  
1 1 1 19  -22 7  o 27.378  2.3302 7290.17    1220.32   7352.72    1750.73   7231.06    1701.90   27.387  3.3819 27.164  3.3126 0.2225113      4.734013  
1 1 1 19  -22 8  o 80.305  2.7635 62344.93   4279.35   60217.45   6383.25   64081.67   5767.35   78.858  4.2067 81.381  3.6792 -2.523407      5.588609  
1 1 1 19  -22 9  o 42.682  2.3846 17646.18   1957.75   17347.25   2809.92   17928.18   2729.19   42.243  3.4751 42.961  3.3151 -0.7188530     4.802725  
1 1 1 19  -22 10 o 47.581  2.4261 21918.11   2222.01   21028.64   3184.68   22761.86   3101.76   46.530  3.5714 48.437  3.3363 -1.907196      4.887304  
1 1 1 19  -22 11 o 28.634  2.3201 7969.10    1272.01   6845.35    1827.92   9024.22    1771.22   26.370  3.6903 30.417  3.0566 -4.047647      4.791760  
1 1 1 19  -22 12 o 29.716  2.3216 8578.95    1321.76   7530.09    1890.58   9581.76    1848.62   27.690  3.6222 31.349  3.0938 -3.658545      4.763584  
1 1 1 19  -22 13 o 53.168  2.4822 27355.09   2541.66   23961.53   3630.50   30617.10   3559.44   49.668  3.8141 56.213  3.2932 -6.544731      5.039109  
1 1 1 19  -22 14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 19  -21 0  o 74.276  2.6465 53339.38   3790.11   49180.54   5070.60   58604.79   5705.44   71.271  3.6966 77.812  3.8083 -6.541016      5.307373  
1 1 1 19  -21 1  o 70.820  2.5521 48492.18   3484.76   46855.68   4617.77   50656.91   5311.02   69.574  3.4475 72.330  3.8157 -2.755310      5.142458  
1 1 1 19  -21 2  o 54.313  2.5365 28546.28   2653.18   26601.83   3783.28   30428.04   3721.79   52.352  3.7672 56.029  3.4564 -3.676800      5.112605  
1 1 1 19  -21 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 19  -21 4  o 20.076  2.4970 3951.82    947.223   5355.96    1420.59   2827.82    1271.01   23.329  3.2406 16.777  3.9828 6.551441       5.134562  
1 1 1 19  -21 5  o 54.746  2.1950 28986.89   2315.98   27179.90   2931.89   31985.51   3776.87   52.977  2.8765 57.452  3.4195 -4.475803      4.468475  
1 1 1 19  -21 6  o 123.703 3.8390 147902.41  9160.09   146457.20  12615.71  149513.80  13321.75  123.041 5.3218 124.310 5.5632 -1.269142      7.698788  
1 1 1 19  -21 7  o 83.842  2.9560 67962.02   4778.75   65084.22   6807.59   70757.75   6709.81   81.986  4.3148 85.506  4.0751 -3.520035      5.934952  
1 1 1 19  -21 8  o 56.532  2.5330 30920.89   2758.36   30315.07   3944.38   31500.72   3858.84   55.911  3.6734 57.008  3.5222 -1.097046      5.089210  
1 1 1 19  -21 9  f 53.360  2.1508 27537.87   2211.85   29006.74   3685.32   26710.85   2765.28   54.696  3.5074 52.524  2.7356 2.172626       4.448054  
1 1 1 19  -21 10 o 55.249  2.5097 29535.48   2670.81   29334.50   3818.77   29727.92   3736.77   54.999  3.6154 55.375  3.5124 -0.3757896     5.040611  
1 1 1 19  -21 11 o 67.243  2.6722 43730.41   3463.25   42401.26   4941.80   45013.24   4854.92   66.152  3.8853 68.176  3.7013 -2.024139      5.366141  
1 1 1 19  -21 12 o 24.930  1.7879 6031.97    855.050   6190.00    1595.61   5968.30    1012.74   25.093  3.3784 24.769  2.1381 0.3239613      3.998088  
1 1 1 19  -21 13 o 64.574  2.6262 40330.70   3268.20   41139.36   4660.75   39548.42   4584.07   65.166  3.7189 63.889  3.7316 1.277401       5.268252  
1 1 1 19  -21 14 o 37.134  3.2795 13419.06   2327.73   0.0000     0.0000    13419.06   2327.73   ?       ?      37.134  3.2795 0.000000       3.279526  
1 1 1 19  -20 0  o 88.498  3.0548 75714.88   5213.02   68948.35   7420.70   82307.80   7324.89   84.377  4.5710 92.233  4.1227 -7.855865      6.155573  
1 1 1 19  -20 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 19  -20 2  o 47.458  2.4368 21805.39   2225.92   0.0000     0.0000    21805.39   2225.92   ?       ?      47.458  2.4368 0.000000       2.436838  
1 1 1 19  -20 3  o 30.246  2.3041 8884.77    1335.73   9880.22    1905.90   7923.82    1872.57   31.833  3.1411 28.434  3.4828 3.399231       4.690011  
1 1 1 19  -20 4  o 74.602  2.8036 53816.76   4031.99   49404.44   5728.30   58149.23   5676.24   71.407  4.1720 77.509  3.8037 -6.101196      5.645734  
1 1 1 19  -20 5  o 85.922  2.8721 71366.36   4759.05   76177.54   6538.82   65947.22   6939.68   88.738  3.8245 82.526  4.3699 6.212288       5.807153  
1 1 1 19  -20 6  o 100.016 3.2487 96693.55   6266.67   96907.89   8904.46   96483.21   8820.93   100.073 4.6199 99.855  4.5865 0.2184448      6.509935  
1 1 1 19  -20 7  o 35.360  1.7594 12102.99   1197.65   10331.73   2213.06   12836.59   1424.23   32.514  3.5839 36.404  2.0339 -3.890362      4.120820  
1 1 1 19  -20 8  f 20.558  1.8899 4115.54    741.960   3993.12    898.151   4378.59    1316.63   20.200  2.3459 21.034  3.3538 -0.8340092     4.092861  
1 1 1 19  -20 9  o 43.299  2.3838 18157.96   1985.66   18301.55   2843.76   18021.33   2773.84   43.401  3.4205 43.070  3.3615 0.3309784      4.795728  
1 1 1 19  -20 10 o 42.589  2.3714 17568.35   1942.72   19012.46   2782.46   16194.74   2713.68   44.252  3.2792 40.805  3.4767 3.446438       4.779160  
1 1 1 19  -20 11 o 20.730  2.3938 4204.97    940.768   5124.95    1355.15   3349.14    1307.05   22.821  3.1595 18.282  3.8250 4.538803       4.961119  
1 1 1 19  -20 12 o 23.083  1.7764 5175.65    785.795   4140.48    1442.59   5612.38    937.006   20.379  3.8055 24.022  2.0390 -3.643740      4.317305  
1 1 1 19  -20 13 f 127.904 5.7789 158290.00  14237.54  158290.00  14237.54  0.0000     0.0000    127.904 5.7789 ?       ?      0.000000       5.778890  
1 1 1 19  -20 14 o 18.157  2.0494 3223.98    706.092   2977.42    1201.72   3353.98    872.608   17.229  3.7208 18.468  2.5117 -1.239149      4.489196  
1 1 1 19  -20 15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 19  -19 0  o 121.737 5.1998 143361.59  12196.62  0.0000     0.0000    143361.59  12196.62  ?       ?      121.737 5.1998 0.000000       5.199847  
1 1 1 19  -19 1  o 64.429  2.1801 40128.51   2708.69   35363.61   3830.21   44895.70   3831.13   60.427  3.2946 68.125  2.9188 -7.697247      4.401562  
1 1 1 19  -19 2  o 77.088  2.8389 57459.91   4219.10   61359.46   6002.55   53652.14   5931.51   79.619  3.9158 74.425  4.1432 5.193420       5.700832  
1 1 1 19  -19 3  o 73.206  2.7782 51821.98   3920.58   48929.02   5571.52   54659.56   5517.93   71.067  4.0766 75.141  3.8150 -4.073181      5.583291  
1 1 1 19  -19 4  o 26.884  2.2993 7029.80    1182.28   8282.74    1685.78   5817.03    1658.54   29.129  3.0414 24.274  3.6509 4.855207       4.751770  
1 1 1 19  -19 5  o 30.985  2.3066 9322.13    1370.34   10104.67   1957.15   8569.55    1919.32   32.191  3.1901 29.594  3.4212 2.597794       4.677745  
1 1 1 19  -19 6  o 53.515  2.4921 27713.76   2568.53   30077.64   3663.65   25428.72   3602.04   55.706  3.4220 51.186  3.6682 4.520416       5.016586  
1 1 1 19  -19 7  o 13.811  2.6498 1904.04    681.036   1651.22    978.180   2141.87    948.755   12.937  3.7181 14.601  3.4243 -1.664145      5.054718  
1 1 1 19  -19 8  o 65.417  2.4036 41377.78   3031.38   41064.81   4756.56   41591.84   3933.74   65.102  3.7998 65.556  3.1161 -0.4539185     4.914083  
1 1 1 19  -19 9  o 13.707  2.4576 1869.68    626.658   1779.43    827.254   1991.21    959.930   13.311  3.2475 14.086  3.5348 -0.7756777     4.800103  
1 1 1 19  -19 10 o 57.483  2.8407 31984.08   3143.77   31984.08   3143.77   0.0000     0.0000    57.483  2.8407 ?       ?      0.000000       2.840736  
1 1 1 19  -19 11 o 54.086  2.1597 28291.70   2251.30   27371.44   2856.98   29799.21   3656.65   53.168  2.7922 55.446  3.4317 -2.278191      4.424185  
1 1 1 19  -19 12 o 94.822  3.0655 86909.46   5606.12   89965.03   7939.09   83870.52   7917.44   96.430  4.2738 93.093  4.4165 3.336807       6.145775  
1 1 1 19  -19 13 o 101.046 3.2426 98693.22   6319.54   106107.10  8979.75   91418.30   8895.20   104.732 4.4498 97.185  4.7539 7.547638       6.511565  
1 1 1 19  -19 14 o 35.672  1.7425 12316.34   1196.74   9010.73    2175.49   13750.72   1433.06   30.311  3.7997 37.685  1.9760 -7.373976      4.282804  
1 1 1 19  -19 15 o 95.430  3.1371 88031.13   5773.63   89251.23   8206.88   86835.53   8124.04   96.038  4.4369 94.726  4.4534 1.312202       6.286389  
1 1 1 19  -19 16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 19  -18 0  o 23.142  1.6089 5196.19    714.582   4713.75    820.762   6707.29    1452.59   22.008  1.9513 26.193  2.9213 -4.185139      3.513032  
1 1 1 19  -18 1  o 32.036  1.7509 9939.44    1079.12   9342.78    1277.56   11425.19   2015.99   31.032  2.1450 34.260  3.0798 -3.228218      3.753203  
1 1 1 19  -18 2  o 32.156  2.3040 10035.90   1421.33   11187.21   2028.88   8926.35    1991.75   33.893  3.1352 30.205  3.4779 3.688139       4.682454  
1 1 1 19  -18 3  o 53.731  2.4930 27937.57   2579.87   27431.02   3671.40   28431.66   3625.99   53.178  3.5961 54.151  3.4858 -0.9728012     5.008297  
1 1 1 19  -18 4  o 78.677  2.7245 59843.54   4133.35   56311.35   5582.50   64129.60   6149.44   76.271  3.8020 81.400  3.9234 -5.129250      5.463339  
1 1 1 19  -18 5  o 56.654  2.5295 31054.11   2760.50   32056.58   3926.53   30074.37   3881.74   57.508  3.5528 55.690  3.6290 1.818298       5.078616  
1 1 1 19  -18 6  o 75.916  2.6381 55718.06   3861.82   56715.17   5183.56   54474.25   5789.41   76.558  3.5153 75.002  4.0115 1.555862       5.333864  
1 1 1 19  -18 7  o 46.802  2.4117 21206.68   2172.42   22967.79   3100.31   19507.89   3044.97   48.658  3.3192 44.807  3.5478 3.850479       4.858400  
1 1 1 19  -18 8  o 25.227  1.7849 6175.98    863.966   6056.72    1593.86   6225.61    1028.11   24.812  3.4170 25.303  2.1236 -0.4910336     4.023088  
1 1 1 19  -18 9  o 74.493  2.7862 53658.14   4001.16   54317.48   5694.63   53015.28   5623.03   74.897  3.9510 73.992  3.9494 0.9056778      5.586452  
1 1 1 19  -18 10 o 69.376  2.5234 46535.77   3375.19   52811.22   5199.75   41966.44   4436.97   73.864  3.6566 65.832  3.5026 8.031769       5.063434  
1 1 1 19  -18 11 o 64.598  2.6253 40359.78   3268.23   41172.94   4657.99   39571.30   4586.79   65.193  3.7151 63.907  3.7327 1.285824       5.266390  
1 1 1 19  -18 12 o 80.187  2.8683 62167.63   4434.70   65119.31   6309.64   59286.05   6234.27   82.024  3.9952 78.247  4.1403 3.776627       5.753633  
1 1 1 19  -18 13 o 55.168  2.4896 29447.81   2645.61   30544.33   3773.31   28387.56   3710.39   56.134  3.4981 54.103  3.5711 2.030861       4.998969  
1 1 1 19  -18 14 o 7.1392  2.6558 372.186    489.082   294.002    739.272   433.040    652.213   7.9647  3.1819 8.0310  3.0498 -0.6624365E-01 4.407426  
1 1 1 19  -18 15 o 75.475  2.6436 55073.21   3847.28   57741.83   5780.35   52950.81   5154.96   77.232  3.8880 73.963  3.6199 3.268326       5.312297  
1 1 1 19  -18 16 o 12.335  3.5607 1499.32    895.248   0.0000     0.0000    1499.32    895.248   ?       ?      12.335  3.5607 0.000000       3.560735  
1 1 1 19  -17 0  o 63.010  2.6251 38403.88   3187.42   32813.44   4533.07   43870.85   4482.74   58.153  4.0619 67.316  3.4599 -9.162926      5.335722  
1 1 1 19  -17 1  o 85.619  2.9867 70871.02   4930.87   66686.55   7005.33   74979.86   6941.72   82.988  4.3866 88.024  4.0947 -5.036758      6.000780  
1 1 1 19  -17 2  o 23.501  2.2898 5383.72    1026.10   6409.25    1480.74   4436.33    1423.21   25.581  3.0577 21.138  3.6163 4.443441       4.735761  
1 1 1 19  -17 3  o 75.115  2.8033 54557.32   4059.45   51280.57   5767.57   57774.23   5714.66   72.758  4.1216 77.256  3.8423 -4.497726      5.634788  
1 1 1 19  -17 4  o 67.171  2.6765 43636.30   3464.96   40103.86   4922.29   47106.03   4878.40   64.322  3.9821 69.751  3.6341 -5.428436      5.391078  
1 1 1 19  -17 5  o 37.602  1.7901 13683.58   1296.17   13682.91   2396.47   13683.86   1541.02   37.495  3.3447 37.584  2.1318 -0.8977509E-01 3.966303  
1 1 1 19  -17 6  o 85.427  2.9764 70553.72   4902.90   68820.01   6960.74   72260.80   6907.07   84.313  4.2890 86.407  4.1513 -2.094048      5.969013  
1 1 1 19  -17 7  o 85.894  2.8768 71320.42   4765.26   73243.02   6551.04   69160.05   6944.34   87.005  3.9088 84.523  4.2681 2.482269       5.787530  
1 1 1 19  -17 8  o 60.126  2.5698 34971.47   2977.08   36576.70   4240.44   33411.18   4180.67   61.442  3.5893 58.706  3.7064 2.735649       5.159552  
1 1 1 19  -17 9  o 21.508  2.3878 4521.98    975.127   3217.32    1390.81   5783.39    1367.56   17.897  4.1107 24.292  2.9773 -6.394876      5.075694  
1 1 1 19  -17 10 o 70.403  2.5173 47921.99   3417.02   47642.84   5247.35   48127.52   4502.51   70.135  3.8894 70.521  3.3153 -0.3862686     5.110647  
1 1 1 19  -17 11 o 44.629  2.3817 19286.97   2045.27   18809.62   2920.96   19746.12   2864.76   43.999  3.4655 45.100  3.3123 -1.100182      4.793830  
1 1 1 19  -17 12 o 26.069  2.3108 6613.74    1151.31   7134.28    1651.79   6121.90    1605.60   26.989  3.2334 24.946  3.4229 2.042246       4.708617  
1 1 1 19  -17 13 o 19.570  1.6477 3724.23    616.942   4271.12    896.346   3231.93    850.437   20.910  2.2553 18.125  2.4958 2.785664       3.363862  
1 1 1 19  -17 14 o 45.279  2.3784 19851.62   2072.48   17418.60   2955.09   22206.66   2907.35   42.315  3.6518 47.851  3.1639 -5.536274      4.831758  
1 1 1 19  -17 15 o 46.259  2.3863 20717.97   2124.65   22252.53   3030.67   19234.89   2979.40   47.892  3.2969 44.495  3.4953 3.397251       4.804876  
1 1 1 19  -17 16 o 62.011  2.5698 37194.62   3070.77   38611.84   4383.83   35829.33   4302.75   63.132  3.6107 60.803  3.6816 2.329277       5.156623  
1 1 1 19  -16 0  o 51.063  2.4627 25235.64   2421.33   21255.16   3443.18   29129.87   3405.67   46.759  3.8470 54.830  3.2306 -8.070572      5.023542  
1 1 1 19  -16 1  o 49.721  2.4376 23928.40   2333.43   25901.56   3321.06   22004.56   3279.28   51.684  3.3453 47.602  3.5937 4.082222       4.909765  
1 1 1 19  -16 2  o 41.216  2.3446 16456.01   1858.48   17197.05   2646.56   15735.10   2610.39   42.074  3.2832 40.225  3.3919 1.848495       4.720596  
1 1 1 19  -16 3  o 58.345  2.5438 32933.44   2859.42   34681.00   4072.67   31234.51   4015.60   59.826  3.5409 56.755  3.6836 3.070457       5.109447  
1 1 1 19  -16 4  o 80.708  2.7652 62971.87   4303.69   64894.25   6394.98   61380.47   5818.46   81.879  4.0569 79.638  3.7941 2.240196       5.554582  
1 1 1 19  -16 5  o 17.958  1.9180 3149.47    654.901   2572.53    781.178   4514.01    1201.37   16.119  2.5978 21.415  2.9859 -5.296486      3.957844  
1 1 1 19  -16 6  o 206.738 5.5490 413003.09  22134.53  406472.81  31333.51  419507.91  31272.49  205.018 7.9288 208.289 7.7881 -3.271530      11.11397  
1 1 1 19  -16 7  o 25.143  1.7102 6132.72    825.461   6730.59    1611.90   5920.19    961.043   26.200  3.2557 24.677  2.0346 1.522833       3.839206  
1 1 1 19  -16 8  o 27.298  2.3009 7246.82    1201.72   8184.34    1723.11   6359.00    1676.82   28.944  3.1325 25.422  3.5089 3.522085       4.703698  
1 1 1 19  -16 9  f 66.555  2.6582 42839.83   3409.68   46846.19   4851.14   38928.27   4793.40   69.558  3.6238 63.372  3.9361 6.186390       5.350227  
1 1 1 19  -16 10 o 31.653  2.3083 9725.99    1401.32   10891.73   2000.68   8603.31    1963.38   33.439  3.1347 29.644  3.4968 3.794868       4.696145  
1 1 1 19  -16 11 o 29.965  1.7150 8698.44    988.313   7309.70    1849.80   9253.24    1169.18   27.278  3.5992 30.893  1.9699 -3.615501      4.103003  
1 1 1 19  -16 12 o 52.203  2.4601 26372.58   2473.18   23509.12   3526.18   29145.08   3469.72   49.200  3.7391 54.841  3.2913 -5.640278      4.981339  
1 1 1 19  -16 13 o 110.422 3.4319 117851.00  7309.61   112634.80  10375.70  122990.90  10299.43  107.888 4.9934 112.759 4.7402 -4.871841      6.885041  
1 1 1 19  -16 14 o 51.223  1.8308 25367.60   1808.11   26031.29   2570.83   24717.94   2543.50   51.858  2.5751 50.527  2.6155 1.330509       3.670423  
1 1 1 19  -16 15 o 85.129  2.9460 70060.70   4836.04   73996.93   6874.17   66203.56   6804.74   87.445  4.0818 82.692  4.2756 4.753334       5.911199  
1 1 1 19  -16 16 o 53.993  2.4740 28209.37   2572.84   25458.68   3665.08   30881.82   3612.59   51.212  3.7314 56.454  3.3283 -5.242855      5.000117  
1 1 1 19  -15 0  o 79.902  2.7438 61719.66   4227.67   62203.22   6314.83   61326.89   5691.30   80.157  4.0929 79.607  3.7122 0.5494461      5.525568  
1 1 1 19  -15 1  o 117.172 3.6447 132698.09  8237.29   112772.50  11912.70  150954.00  11402.62  107.917 5.7366 124.943 4.7342 -17.02590      7.437851  
1 1 1 19  -15 2  o 64.874  2.6361 40705.81   3295.81   44328.52   4684.58   37155.19   4637.74   67.659  3.5981 61.909  3.8989 5.750954       5.305431  
1 1 1 19  -15 3  o 56.604  2.5186 30999.49   2746.26   29900.47   3904.64   32075.34   3863.28   55.526  3.6617 57.529  3.4938 -2.002880      5.061084  
1 1 1 19  -15 4  o 102.241 3.2774 101039.60  6462.86   104241.40  9164.72   97872.22   9115.21   103.800 4.5832 100.567 4.7064 3.233177       6.569278  
1 1 1 19  -15 5  o 20.891  2.3403 4267.22    927.991   3183.97    1319.44   5327.59    1305.43   17.810  3.9406 23.301  2.9683 -5.490957      4.933467  
1 1 1 19  -15 6  o 32.773  2.2991 10422.60   1445.91   9828.75    2059.93   10999.35   2030.05   31.721  3.4164 33.602  3.1656 -1.881104      4.657595  
1 1 1 19  -15 7  o 76.729  2.5248 56909.74   3736.09   58666.75   5293.52   55165.81   5273.79   77.866  3.5294 75.498  3.6277 2.368652       5.061281  
1 1 1 19  -15 8  o 54.937  2.5006 29203.48   2646.04   28007.00   3764.19   30372.25   3720.33   53.732  3.6492 55.977  3.4583 -2.245075      5.027563  
1 1 1 19  -15 9  o 18.680  2.4009 3424.99    846.127   3836.11    1222.31   3046.71    1172.46   19.659  3.3387 17.442  3.6001 2.217434       4.909984  
1 1 1 19  -15 10 o 47.641  2.4188 21972.23   2218.15   19512.33   3158.42   24366.33   3115.89   44.801  3.6830 50.129  3.2358 -5.327919      4.902527  
1 1 1 19  -15 11 o 44.320  1.9686 19004.63   1680.73   21121.33   2940.14   17977.15   2048.44   46.654  3.2842 43.077  2.4727 3.576748       4.111028  
1 1 1 19  -15 12 o 182.493 5.3701 321859.50  18905.48  351957.59  28921.12  299401.69  24982.09  190.755 7.8676 175.933 7.3691 14.82239       10.77975  
1 1 1 19  -15 13 o 77.829  2.8248 58567.09   4238.80   62252.13   6031.21   54970.25   5958.59   80.198  3.9059 75.339  4.1110 4.859108       5.670627  
1 1 1 19  -15 14 o 45.842  2.3797 20347.03   2099.57   21545.71   2997.57   19192.61   2941.71   47.120  3.3152 44.449  3.4541 2.671558       4.787607  
1 1 1 19  -15 15 o 28.675  1.4615 7960.64    806.665   8657.04    1161.44   7311.66    1121.21   29.874  2.0251 27.435  2.1330 2.439056       2.941204  
1 1 1 19  -15 16 o 44.074  2.3647 18810.98   2005.33   18290.76   2858.24   19315.29   2814.21   43.387  3.4394 44.604  3.2902 -1.217251      4.759690  
1 1 1 19  -15 17 o 26.437  1.7797 6779.46    903.360   6503.71    1079.37   7424.26    1650.56   25.861  2.1815 27.548  3.1596 -1.687222      3.839577  
1 1 1 19  -14 0  o 85.400  2.9844 70509.52   4914.40   61381.53   6973.36   79516.30   6926.91   79.599  4.5553 90.659  3.9660 -11.06020      6.039865  
1 1 1 19  -14 1  o 62.638  2.6068 37950.84   3146.46   40430.39   4473.12   35522.40   4426.77   64.607  3.5993 60.533  3.8060 4.073914       5.238367  
1 1 1 19  -14 2  o 63.990  3.7420 39674.25   4604.07   39674.25   4604.07   0.0000     0.0000    63.990  3.7420 ?       ?      0.000000       3.741955  
1 1 1 19  -14 3  o 24.424  1.6286 5785.92    763.776   7175.65    1552.91   5342.48    877.209   27.093  3.0193 23.440  1.9556 3.652216       3.597264  
1 1 1 19  -14 4  o 72.851  2.7523 51321.11   3865.26   56374.43   5490.74   46356.73   5442.21   76.317  3.7368 69.167  4.0925 7.150192       5.541907  
1 1 1 19  -14 5  o 134.787 3.9416 175576.70  10249.13  169925.91  14522.46  181184.09  14466.62  132.535 5.6871 136.871 5.4841 -4.336197      7.900547  
1 1 1 19  -14 6  o 54.097  2.4841 28317.38   2588.26   31176.60   3682.00   25524.45   3639.07   56.721  3.3766 51.280  3.6995 5.440960       5.008727  
1 1 1 19  -14 7  o 59.139  2.2633 33820.89   2580.13   36014.80   4166.93   32456.73   3285.78   60.968  3.5544 57.902  2.9482 3.066704       4.617968  
1 1 1 19  -14 8  o 117.989 3.6806 134556.30  8376.35   134232.80  11591.30  134909.91  12118.15  117.794 5.1076 118.081 5.3278 -0.2875595     7.380550  
1 1 1 19  -14 9  o 76.014  2.8089 55870.25   4116.31   53408.41   5847.53   58288.47   5795.50   74.258  4.0934 77.598  3.8796 -3.339294      5.639791  
1 1 1 19  -14 10 o 62.073  2.5907 37269.88   3098.76   39344.89   4409.33   35244.96   4355.79   63.731  3.5971 60.298  3.7592 3.432957       5.202978  
1 1 1 19  -14 11 o 21.755  2.3607 4623.93    975.959   4672.56    1391.86   4576.90    1368.85   21.733  3.4298 21.508  3.4092 0.2257061      4.835902  
1 1 1 19  -14 12 o 43.465  2.3672 18296.74   1979.57   19719.64   2827.84   16929.41   2772.08   45.072  3.2710 41.728  3.4714 3.344627       4.769678  
1 1 1 19  -14 13 o 81.403  3.7863 64123.34   5935.90   64123.34   5935.90   0.0000     0.0000    81.403  3.7863 ?       ?      0.000000       3.786251  
1 1 1 19  -14 14 o 71.658  2.7210 49653.71   3758.60   56397.63   5352.91   43095.24   5278.80   76.337  3.6415 66.679  4.1195 9.658569       5.498234  
1 1 1 19  -14 15 o 43.874  2.3616 18640.86   1993.62   19100.22   2847.65   18199.29   2791.99   44.349  3.3496 43.283  3.3666 1.066006       4.749109  
1 1 1 19  -14 16 o 23.556  2.3242 5409.99    1043.52   5241.38    1487.36   5573.44    1464.42   23.044  3.4479 23.802  3.2724 -0.7575607     4.753582  
1 1 1 19  -14 17 o 57.114  2.5112 31559.10   2763.10   30942.15   3937.27   32157.80   3878.62   56.491  3.6282 57.603  3.5032 -1.111252      5.043396  
1 1 1 19  -13 0  o 84.590  2.9645 69178.88   4835.39   68783.32   6861.05   69569.24   6815.73   84.294  4.2282 84.778  4.1758 -0.4840012     5.942618  
1 1 1 19  -13 1  o 20.599  1.2922 4113.23    511.452   2759.08    703.287   5633.31    745.129   16.757  2.2285 24.100  1.6102 -7.343294      2.749359  
1 1 1 19  -13 2  o 51.185  2.4498 25355.55   2414.56   27558.82   3432.95   23198.52   3396.74   53.318  3.3509 48.881  3.6240 4.437088       4.935833  
1 1 1 19  -13 3  o 15.758  2.3839 2451.98    702.817   1501.13    997.378   3389.80    990.524   12.459  3.7998 18.520  2.8616 -6.060332      4.756857  
1 1 1 19  -13 4  o 119.689 3.6281 138454.50  8376.45   135093.41  11873.04  141785.20  11819.33  118.167 5.2157 121.070 5.0663 -2.903175      7.271188  
1 1 1 19  -13 5  o 91.885  3.0824 81616.72   5461.99   82348.88   7752.59   80895.10   7696.56   92.245  4.3642 91.425  4.3718 0.8200760      6.177317  
1 1 1 19  -13 6  o 22.615  2.3016 4989.77    991.219   4451.12    1411.61   5513.70    1392.18   21.179  3.5786 23.692  3.1184 -2.512585      4.746637  
1 1 1 19  -13 7  o 78.550  2.8487 59657.09   4314.19   58391.85   6124.94   60902.89   6077.69   77.655  4.0986 79.318  3.9804 -1.662727      5.713356  
1 1 1 19  -13 8  o 27.534  1.7256 7349.08    912.960   8725.00    1779.52   6857.56    1063.60   29.896  3.1284 26.567  2.0898 3.329174       3.762232  
1 1 1 19  -13 9  o 57.974  1.9919 32491.90   2226.82   35148.86   3165.41   29888.68   3133.24   60.271  2.7266 55.558  2.9306 4.713017       4.002795  
1 1 1 19  -13 10 o 63.732  2.6131 39286.40   3209.38   41199.50   4566.79   37419.59   4511.21   65.218  3.6403 62.137  3.7772 3.081696       5.245871  
1 1 1 19  -13 11 o 95.254  3.1459 87708.90   5779.21   83720.32   8205.97   91634.08   8140.50   93.001  4.5830 97.319  4.3423 -4.317535      6.313444  
1 1 1 19  -13 12 o 89.011  3.0259 76592.70   5193.95   76735.09   7385.13   76453.34   7306.21   89.041  4.3075 88.879  4.2691 0.1621399      6.064659  
1 1 1 19  -13 13 o 89.255  3.0241 77013.52   5205.08   83093.90   7405.91   71078.16   7317.07   92.672  4.1486 85.681  4.4371 6.990883       6.074458  
1 1 1 19  -13 14 o 22.951  2.3303 5138.89    1018.57   5267.64    1462.15   5017.51    1419.72   23.113  3.3752 22.548  3.3630 0.5650005      4.764640  
1 1 1 19  -13 15 o 49.736  2.4267 23942.59   2323.83   21732.45   3318.68   26068.77   3255.04   47.300  3.6616 51.856  3.2669 -4.556595      4.907153  
1 1 1 19  -13 16 o 49.684  1.8025 23867.08   1726.58   22535.63   2442.40   25197.12   2441.11   48.238  2.6318 51.022  2.4849 -2.784393      3.619495  
1 1 1 19  -13 17 o 11.144  3.3256 1211.48    769.943   1211.48    769.943   0.0000     0.0000    11.144  3.3256 ?       ?      0.000000       3.325608  
1 1 1 19  -12 0  o 48.241  3.4556 22586.85   3198.01   22586.85   3198.01   0.0000     0.0000    48.241  3.4556 ?       ?      0.000000       3.455567  
1 1 1 19  -12 1  o 26.043  2.2696 6598.98    1130.13   4329.45    1602.86   8842.58    1593.67   20.809  4.1343 30.134  2.7694 -9.325693      4.976168  
1 1 1 19  -12 2  o 44.362  1.8348 19035.39   1568.49   20069.89   1897.12   16800.78   2788.24   45.539  2.1633 41.565  3.5062 3.974213       4.119923  
1 1 1 19  -12 3  o 107.354 3.3819 111394.40  7002.79   113179.80  9931.53   109629.00  9875.57   108.159 4.7664 106.443 4.8166 1.715744       6.776302  
1 1 1 19  -12 4  o 63.398  2.3467 38864.30   2868.25   37593.18   3714.36   40741.87   4514.29   62.319  3.0960 64.855  3.6186 -2.536484      4.762269  
1 1 1 19  -12 5  o 58.829  2.5394 33479.94   2878.28   35501.20   4092.58   31501.72   4048.77   60.533  3.5160 56.997  3.6982 3.535336       5.102840  
1 1 1 19  -12 6  o 17.570  2.3453 3033.95    775.954   2739.31    1126.88   3299.62    1070.06   16.521  3.6311 18.225  3.1544 -1.703773      4.809943  
1 1 1 19  -12 7  o 46.893  1.9735 21270.39   1783.21   20843.94   2194.31   22099.71   3060.00   46.396  2.4578 47.723  3.3413 -1.327312      4.147858  
1 1 1 19  -12 8  o 82.578  2.8002 65921.91   4459.13   64993.18   6087.63   66997.10   6550.05   81.951  3.8573 83.196  4.0893 -1.245468      5.621465  
1 1 1 19  -12 9  o 86.592  2.8948 72483.12   4834.05   72583.24   6658.27   72371.52   7029.58   86.608  3.9916 86.470  4.2223 0.1376419      5.810364  
1 1 1 19  -12 10 o 78.521  2.6939 59604.59   4079.05   60666.10   5518.04   58325.66   6056.82   79.181  3.6181 77.614  4.0550 1.567230       5.434476  
1 1 1 19  -12 11 o 74.503  2.7796 53672.24   3992.32   55836.55   5676.12   51553.27   5616.35   75.944  3.8831 72.959  4.0014 2.985298       5.575798  
1 1 1 19  -12 12 o 46.671  1.9133 21067.72   1720.78   16557.10   2980.56   23322.82   2107.48   41.235  3.7850 49.096  2.2286 -7.860310      4.392342  
1 1 1 19  -12 13 o 49.947  2.0039 24128.13   1929.02   20838.54   3278.56   25869.92   2385.67   46.308  3.6967 51.705  2.3957 -5.397121      4.405125  
1 1 1 19  -12 14 o 72.479  2.4093 50781.73   3367.63   49857.38   4770.57   51699.89   4754.57   71.773  3.4519 73.094  3.3773 -1.320671      4.829258  
1 1 1 19  -12 15 o 64.331  2.3768 40015.91   2947.82   40844.94   4637.35   39453.79   3818.60   64.932  3.7136 63.846  3.1063 1.086594       4.841504  
1 1 1 19  -12 16 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 19  -11 0  o 101.468 3.2764 99520.08   6411.86   99196.48   9082.32   99841.62   9053.23   101.249 4.6574 101.579 4.6271 -0.3307800     6.565172  
1 1 1 19  -11 1  o 92.575  3.1071 82846.13   5547.08   79782.55   7869.15   85872.01   7820.59   90.786  4.5023 94.205  4.3101 -3.418167      6.232810  
1 1 1 19  -11 2  o 61.962  2.5967 37137.26   3100.38   35697.92   4406.72   38548.06   4362.82   60.685  3.7789 63.081  3.5962 -2.395763      5.216578  
1 1 1 19  -11 3  f 111.424 3.4674 120000.00  7452.25   111833.70  10569.42  128073.10  10509.00  107.497 5.1058 115.070 4.7392 -7.572533      6.966292  
1 1 1 19  -11 4  o 35.822  2.2938 12441.53   1578.51   12493.57   2247.23   12390.84   2217.76   35.820  3.2851 35.674  3.2549 0.1460495      4.624552  
1 1 1 19  -11 5  o 91.715  3.0840 81314.42   5454.57   74640.03   7741.02   87896.17   7687.12   87.800  4.5812 95.316  4.1863 -7.515953      6.205815  
1 1 1 19  -11 6  o 31.747  2.2703 9781.75    1382.71   9233.88    1980.39   10302.87   1931.43   30.737  3.3926 32.516  3.1138 -1.778868      4.604922  
1 1 1 19  -11 7  o 105.017 3.3474 106600.90  6780.25   93699.33   9657.98   119138.90  9520.92   98.375  5.1010 110.989 4.4510 -12.61336      6.769890  
1 1 1 19  -11 8  o 102.954 3.2986 102454.90  6549.92   90782.91   9298.64   113949.70  9227.75   96.834  4.9892 108.542 4.4114 -11.70843      6.659743  
1 1 1 19  -11 9  o 102.771 3.2918 102091.00  6524.95   101750.10  9265.68   102426.50  9190.14   102.545 4.6912 102.888 4.6371 -0.3434219     6.596216  
1 1 1 19  -11 10 o 44.141  2.0077 18853.28   1706.99   16347.09   2094.75   23806.87   2945.01   41.060  2.6560 49.557  3.0926 -8.497761      4.076547  
1 1 1 19  -11 11 o 128.586 3.8099 159797.41  9450.54   155991.41  13405.39  163558.00  13325.13  126.983 5.4793 130.039 5.3172 -3.055634      7.635172  
1 1 1 19  -11 12 o 112.533 3.4778 122396.90  7549.09   122264.70  10720.46  122527.00  10632.15  112.416 4.9502 112.539 4.9038 -0.1227417     6.967870  
1 1 1 19  -11 13 o 68.739  2.6913 45695.10   3565.82   40667.13   5082.40   50569.50   5004.18   64.768  4.0841 72.278  3.5964 -7.510284      5.441835  
1 1 1 19  -11 14 o 48.350  1.9770 22611.20   1842.15   23368.07   2292.15   21230.66   3095.69   49.134  2.4231 46.763  3.4522 2.371292       4.217732  
1 1 1 19  -11 15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 19  -11 16 o 52.368  2.0628 26521.75   2082.13   27113.50   2619.81   25507.02   3430.65   52.927  2.5708 51.278  3.4850 1.649693       4.330605  
1 1 1 19  -10 0  o 87.931  2.9484 74742.70   4999.60   68017.19   6872.87   82301.55   7286.24   83.820  4.2598 92.231  4.1010 -8.410316      5.912993  
1 1 1 19  -10 1  o 39.650  2.3312 15233.12   1777.17   14737.26   2526.50   15718.76   2500.31   38.919  3.3954 40.216  3.2469 -1.296936      4.698013  
1 1 1 19  -10 2  o 152.674 4.3346 225257.50  12767.42  216974.70  18091.11  233476.00  18020.81  149.770 6.2686 155.380 6.0169 -5.610367      8.688976  
1 1 1 19  -10 3  f 181.765 4.9782 319260.19  17458.31  318322.19  24732.27  320191.81  24647.50  181.428 7.0723 181.962 7.0271 -0.5345764     9.969891  
1 1 1 19  -10 4  o 97.407  3.1934 91716.16   5999.05   86693.58   8514.74   96666.70   8453.47   94.638  4.6733 99.959  4.3898 -5.320786      6.411710  
1 1 1 19  -10 5  f 13.336  2.4371 1771.35    604.551   1472.42    859.308   2064.30    850.685   12.204  3.4777 14.342  3.1571 -2.137385      4.696990  
1 1 1 19  -10 6  o 78.119  2.8397 59004.44   4276.92   57955.74   6078.97   60032.35   6018.44   77.365  4.0832 78.748  3.9702 -1.383408      5.695171  
1 1 1 19  -10 7  o 46.530  1.9522 20942.96   1750.37   20716.14   2153.05   21385.10   3005.96   46.255  2.4187 46.942  3.3376 -0.6865997     4.121829  
1 1 1 19  -10 8  o 44.953  1.6492 19538.91   1429.34   18876.57   2024.06   20197.77   2018.75   44.150  2.3827 45.678  2.2958 -1.527729      3.308828  
1 1 1 19  -10 9  o 43.248  1.6125 18085.64   1344.39   16499.58   1900.44   19674.46   1902.08   41.267  2.3949 45.086  2.1911 -3.818409      3.245990  
1 1 1 19  -10 10 o 37.655  1.5079 13712.99   1094.29   12812.42   1564.29   14576.02   1531.34   36.357  2.2387 38.798  2.0510 -2.440899      3.036243  
1 1 1 19  -10 11 o 94.845  3.1350 86955.88   5734.41   92746.34   8147.83   81272.58   8072.07   97.910  4.3197 91.629  4.5762 6.281197       6.292948  
1 1 1 19  -10 12 o 50.149  2.4436 24341.57   2359.45   21267.67   3364.39   27316.56   3309.82   46.781  3.7555 53.089  3.2438 -6.308407      4.962467  
1 1 1 19  -10 13 o 115.239 3.5260 128351.70  7837.95   134516.09  11143.66  122316.40  11026.33  117.927 4.9038 112.434 5.0913 5.492676       7.068891  
1 1 1 19  -10 14 o 32.157  3.1994 10083.97   1960.55   0.0000     0.0000    10083.97   1960.55   ?       ?      32.157  3.1994 0.000000       3.199370  
1 1 1 19  -10 15 o 23.266  2.2793 5276.97    1010.98   4416.51    1454.00   6082.33    1406.67   21.077  3.7074 24.920  2.9820 -3.843220      4.757902  
1 1 1 19  -10 16 o 47.928  2.4016 22236.80   2215.85   22027.53   3178.31   22434.72   3090.89   47.635  3.4789 48.085  3.3494 -0.4497795     4.829214  
1 1 1 19  -9  0  o 104.583 3.3467 105722.20  6750.60   111362.60  9573.00   100143.20  9520.80   107.292 4.6310 101.722 4.8606 5.569382       6.713521  
1 1 1 19  -9  1  o 76.578  2.8279 56701.51   4174.89   57287.35   5920.61   56122.12   5887.91   76.921  3.9993 76.131  4.0189 0.7894745      5.669777  
1 1 1 19  -9  2  o 51.734  2.4571 25901.41   2447.88   28742.55   3483.94   23131.30   3440.12   54.457  3.3286 48.806  3.6769 5.651138       4.959759  
1 1 1 19  -9  3  o 101.257 3.2703 99107.27   6386.59   93571.89   9066.96   104558.10  8997.44   98.324  4.7894 103.962 4.4920 -5.638138      6.566329  
1 1 1 19  -9  4  o 93.180  3.1136 83933.01   5595.03   83372.51   7947.78   84483.67   7877.81   92.814  4.4470 93.435  4.3780 -0.6211166     6.240407  
1 1 1 19  -9  5  o 37.638  1.7313 13707.92   1255.08   13459.04   2365.94   13805.39   1480.58   37.185  3.3298 37.757  2.0381 -0.5711365     3.904009  
1 1 1 19  -9  6  o 49.027  3.4616 23325.42   3256.39   23325.42   3256.39   0.0000     0.0000    49.027  3.4616 ?       ?      0.000000       3.461561  
1 1 1 19  -9  7  o 4.8023  1.9822 59.097     298.073   -7.7751    478.042   101.633    381.265   5.7617  2.4521 5.5275  2.2573 0.2341490      3.332865  
1 1 1 19  -9  8  o 62.009  2.5868 37192.88   3090.88   36089.23   4393.66   38274.21   4349.01   61.020  3.7465 62.855  3.5978 -1.835503      5.194249  
1 1 1 19  -9  9  o 54.763  2.4941 29018.18   2630.82   26688.54   3744.39   31289.41   3697.15   52.441  3.7214 56.824  3.3844 -4.382660      5.030220  
1 1 1 19  -9  10 o 34.356  2.2991 11448.37   1516.64   8895.78    2159.86   13931.25   2130.16   30.114  3.7982 37.870  2.9356 -7.755844      4.800383  
1 1 1 19  -9  11 o 70.911  2.7216 48625.21   3720.09   52871.83   5297.42   44493.39   5225.33   73.903  3.7237 67.762  4.0109 6.140594       5.472959  
1 1 1 19  -9  12 o 102.651 4.6806 101958.90  9254.50   101958.90  9254.50   0.0000     0.0000    102.651 4.6806 ?       ?      0.000000       4.680648  
1 1 1 19  -9  13 o 83.272  4.1150 67120.13   6597.08   0.0000     0.0000    67120.13   6597.08   ?       ?      83.272  4.1150 0.000000       4.115024  
1 1 1 19  -9  14 o 54.453  2.4844 28691.04   2605.67   27375.42   3731.69   29942.78   3639.97   53.119  3.6600 55.582  3.4074 -2.462399      5.000666  
1 1 1 19  -9  15 o 34.618  1.7858 11602.99   1189.85   10813.42   1421.29   13452.71   2175.40   33.391  2.2166 37.200  3.0550 -3.809410      3.774409  
1 1 1 19  -9  16 o 96.792  3.1658 90560.62   5909.79   95203.73   8429.59   86072.57   8287.62   99.197  4.4113 94.303  4.5642 4.894142       6.347576  
1 1 1 19  -8  0  o 67.395  2.6880 43928.89   3491.56   39144.58   4940.19   48703.97   4935.43   63.541  4.0469 70.928  3.6150 -7.386784      5.426382  
1 1 1 19  -8  1  o 84.169  2.9614 68492.84   4806.20   63932.73   6810.03   73018.22   6784.04   81.253  4.3558 86.865  4.0552 -5.611794      5.951316  
1 1 1 19  -8  2  o 57.831  2.5411 32356.66   2831.10   30198.04   4025.23   34469.88   3982.69   55.797  3.7575 59.647  3.4725 -3.850040      5.116321  
1 1 1 19  -8  3  o 103.779 3.3129 104102.50  6631.28   109770.90  9417.95   98529.23   9338.65   106.522 4.5889 100.900 4.8063 5.622612       6.645190  
1 1 1 19  -8  4  o 42.694  2.2199 17648.50   1824.04   17648.50   1824.04   0.0000     0.0000    42.694  2.2199 ?       ?      0.000000       2.219893  
1 1 1 19  -8  5  o 105.228 3.3433 107028.30  6785.58   105712.40  9639.33   108321.00  9553.76   104.522 4.7881 105.811 4.6870 -1.288948      6.700282  
1 1 1 19  -8  6  o 29.253  2.2538 8312.05    1263.43   7727.84    1803.09   8875.56    1770.86   28.086  3.3930 30.161  3.0836 -2.074917      4.584896  
1 1 1 19  -8  7  o 75.485  2.7964 55094.86   4069.42   56957.70   5796.87   53284.87   5714.07   76.702  3.9265 74.177  4.0037 2.525040       5.607728  
1 1 1 19  -8  8  o 19.710  1.7986 3782.53    677.085   5283.46    1309.69   3235.06    790.989   23.200  2.9929 18.158  2.3077 5.041719       3.779255  
1 1 1 19  -8  9  o 109.005 3.4148 114846.60  7179.71   112422.10  10196.12  117231.00  10111.69  107.789 4.9110 110.081 4.7677 -2.292198      6.844655  
1 1 1 19  -8  10 o 112.382 3.4728 122069.10  7528.00   135914.09  10690.13  108449.40  10602.81  118.548 4.6786 105.850 5.2028 12.69836       6.996979  
1 1 1 19  -8  11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 19  -8  12 o 25.056  1.7445 6091.41    838.860   5336.77    985.471   8076.80    1598.44   23.406  2.2062 28.774  2.9168 -5.368454      3.657180  
1 1 1 19  -8  13 o 79.142  2.7214 60551.20   4153.16   58523.32   6212.84   62189.46   5584.23   77.740  4.1533 80.171  3.6161 -2.430771      5.506895  
1 1 1 19  -8  14 o 27.873  2.2715 7551.81    1212.12   6475.24    1744.54   8556.60    1685.39   25.642  3.6237 29.618  2.9874 -3.975431      4.696341  
1 1 1 19  -8  15 o 37.878  2.3081 13905.35   1680.33   15416.19   2420.11   12499.06   2334.88   39.830  3.1724 35.816  3.4171 4.014973       4.662683  
1 1 1 19  -8  16 o 33.224  2.2797 10709.11   1453.86   12157.94   2099.69   9374.73    2015.06   35.347  3.1075 30.970  3.4264 4.377703       4.625625  
1 1 1 19  -7  0  o 91.928  3.1027 81694.27   5500.40   80525.48   7785.12   82859.23   7772.36   91.213  4.4329 92.531  4.3617 -1.318756      6.218914  
1 1 1 19  -7  1  o 107.639 3.3991 111987.70  7056.86   112112.70  9993.32   111863.30  9966.55   107.645 4.8194 107.525 4.8118 0.1196823      6.810264  
1 1 1 19  -7  2  o 86.589  2.9183 72480.59   4873.07   82133.75   7144.39   64082.45   6663.81   92.140  4.0247 81.353  4.2563 10.78627       5.857850  
1 1 1 19  -7  3  o 30.097  2.2708 8796.52    1310.12   7144.83    1865.41   10404.28   1840.44   26.953  3.6798 32.693  2.9466 -5.739994      4.714173  
1 1 1 19  -7  4  o 123.177 3.7004 146638.59  8792.53   152440.80  12487.28  140933.41  12382.42  125.540 5.1616 120.694 5.3255 4.846802       7.416392  
1 1 1 19  -7  5  o 29.178  1.6064 8245.66    901.690   7992.05    1042.38   8999.58    1797.22   28.707  1.8907 30.370  3.1080 -1.663202      3.637949  
1 1 1 19  -7  6  o 119.317 5.1597 137726.80  11861.18  137726.80  11861.18  0.0000     0.0000    119.317 5.1597 ?       ?      0.000000       5.159673  
1 1 1 19  -7  7  f 109.677 3.4287 116265.80  7253.46   116183.40  10314.96  116346.20  10201.87  109.582 4.8864 109.662 4.8290 -0.7944489E-01 6.869984  
1 1 1 19  -7  8  o 51.877  2.4630 26045.53   2460.53   22949.49   3523.39   28992.72   3437.64   48.604  3.7834 54.698  3.2692 -6.093536      5.000243  
1 1 1 19  -7  9  o 91.808  3.0875 81480.50   5466.37   83714.50   7781.04   79303.51   7681.14   93.010  4.3439 90.517  4.4073 2.492088       6.188200  
1 1 1 19  -7  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 19  -7  11 o 113.522 3.5087 124558.70  7683.04   120418.30  10919.19  128618.70  10812.51  111.557 5.0817 115.310 4.8664 -3.752846      7.036000  
1 1 1 19  -7  12 o 42.924  2.3553 17844.93   1944.99   22433.89   2792.64   13522.04   2710.47   48.106  3.0212 37.226  3.8246 10.88026       4.873982  
1 1 1 19  -7  13 o 65.407  2.6416 41377.12   3329.89   40296.04   4766.75   42407.49   4653.63   64.485  3.8451 66.170  3.6559 -1.684471      5.305699  
1 1 1 19  -7  14 o 19.290  2.3310 3645.65    850.804   3733.01    1230.70   3565.67    1177.50   19.377  3.4135 18.937  3.3419 0.4400635      4.777065  
1 1 1 19  -7  15 o 34.194  2.2936 11340.75   1505.81   10206.03   2172.15   12390.62   2089.35   32.318  3.5381 35.691  3.0608 -3.372929      4.678293  
1 1 1 19  -6  0  o 58.446  2.5598 33048.19   2882.35   28526.11   4083.08   37540.18   4069.47   54.211  3.9267 62.259  3.3975 -8.048359      5.192466  
1 1 1 19  -6  1  o 71.370  3.3409 49292.60   4592.00   0.0000     0.0000    49292.60   4592.00   ?       ?      71.370  3.3409 0.000000       3.340900  
1 1 1 19  -6  2  o 31.981  2.2811 9926.28    1399.62   8164.56    1990.80   11648.09   1968.13   28.848  3.6554 34.604  2.9739 -5.756491      4.712291  
1 1 1 19  -6  3  o 82.291  2.7740 65462.55   4402.13   68643.77   5989.26   61724.62   6492.22   84.233  3.6908 79.840  4.2256 4.393112       5.610487  
1 1 1 19  -6  4  o 42.784  2.3615 17728.57   1943.63   17403.23   2775.30   18041.74   2722.86   42.315  3.4254 43.100  3.2963 -0.7843246     4.753846  
1 1 1 19  -6  5  o 78.664  2.8613 59831.59   4339.57   59951.74   6184.49   59715.05   6090.75   78.690  4.0836 78.536  4.0292 0.1530991      5.736790  
1 1 1 19  -6  6  o 83.469  2.9459 67358.20   4741.26   64685.95   6758.91   69947.11   6652.66   81.735  4.2970 85.014  4.0638 -3.279228      5.914330  
1 1 1 19  -6  7  o 75.198  2.8038 54678.05   4064.58   52638.63   5804.05   56640.79   5693.89   73.720  4.0928 76.491  3.8671 -2.771225      5.630763  
1 1 1 19  -6  8  o 86.306  4.2822 72101.63   7115.01   72101.63   7115.01   0.0000     0.0000    86.306  4.2822 ?       ?      0.000000       4.282185  
1 1 1 19  -6  9  o 73.795  3.9089 52732.00   5550.88   0.0000     0.0000    52732.00   5550.88   ?       ?      73.795  3.9089 0.000000       3.908905  
1 1 1 19  -6  10 o 38.769  1.8519 14546.15   1382.52   16639.78   2552.88   13677.32   1644.55   41.387  3.2193 37.567  2.2775 3.820232       3.943473  
1 1 1 19  -6  11 o 35.943  2.3145 12526.36   1598.05   14521.54   2294.94   10648.29   2226.56   38.656  3.1001 33.018  3.5474 5.637985       4.711174  
1 1 1 19  -6  12 o 70.922  2.7266 48641.36   3727.60   50870.47   5328.59   46505.07   5216.45   72.482  3.8202 69.288  3.9143 3.194016       5.469551  
1 1 1 19  -6  13 o 70.889  2.5508 48586.34   3486.36   54560.07   5380.95   44264.34   4576.97   75.077  3.7229 67.615  3.5173 7.461967       5.121633  
1 1 1 19  -6  14 o 21.290  2.3029 4428.14    931.804   5029.82    1352.08   3883.88    1285.95   22.601  3.1860 19.762  3.4974 2.838705       4.731021  
1 1 1 19  -6  15 o 43.531  2.3582 18351.28   1975.11   21990.88   2854.19   15006.83   2736.01   47.620  3.1208 39.253  3.6511 8.367058       4.803085  
1 1 1 19  -5  0  o 44.258  1.8748 18947.58   1598.81   18508.97   2870.01   19144.94   1925.20   43.647  3.4325 44.471  2.2490 -0.8237495     4.103640  
1 1 1 19  -5  1  o 89.629  3.0639 77660.63   5295.55   74777.34   7504.01   80521.01   7474.15   87.889  4.4354 91.218  4.2545 -3.329834      6.146043  
1 1 1 19  -5  2  o 50.369  2.4513 24556.05   2377.34   26558.52   3381.24   22598.35   3343.22   52.337  3.3631 48.242  3.6148 4.095100       4.937335  
1 1 1 19  -5  3  o 85.398  2.8806 70499.18   4743.90   71928.96   6984.53   69274.75   6463.48   86.206  4.2081 84.608  3.9668 1.597664       5.783027  
1 1 1 19  -5  4  o 37.462  2.3181 13603.25   1668.88   12388.45   2385.57   14767.60   2335.51   35.646  3.5109 38.982  3.1286 -3.335583      4.702621  
1 1 1 19  -5  5  o 57.268  2.1945 31714.96   2422.51   31125.76   3075.56   32677.98   3931.98   56.705  2.8173 58.067  3.5229 -1.361622      4.510866  
1 1 1 19  -5  6  o 54.759  2.5121 29015.25   2649.46   27457.15   3780.43   30519.27   3714.24   53.196  3.7030 56.114  3.4440 -2.918037      5.057027  
1 1 1 19  -5  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 19  -5  8  o 22.187  1.6340 4779.24    695.232   3814.22    1371.19   5113.17    806.599   19.544  3.7694 22.938  1.8362 -3.393684      4.192867  
1 1 1 19  -5  9  o 84.584  2.9789 69169.59   4858.38   61444.34   6938.84   76599.00   6804.69   79.642  4.5301 88.977  3.9700 -9.335884      6.023571  
1 1 1 19  -5  10 o 92.229  3.0439 82224.91   5414.18   78673.68   7549.95   85984.56   7768.35   90.159  4.3490 94.268  4.2783 -4.108612      6.100592  
1 1 1 19  -5  11 o 93.171  3.1233 83916.39   5611.80   83568.95   8011.77   84251.05   7862.88   92.922  4.4778 93.306  4.3758 -0.3841705     6.260790  
1 1 1 19  -5  12 o 53.571  2.4821 27771.18   2560.91   32782.52   3687.83   23103.97   3558.95   58.174  3.2961 48.767  3.8091 9.406898       5.037225  
1 1 1 19  -5  13 o 61.197  2.2078 36209.45   2604.95   40671.94   3367.94   29564.79   4109.71   64.844  2.6953 55.197  3.8801 9.647224       4.724372  
1 1 1 19  -5  14 o 58.293  2.5410 32874.80   2853.70   35957.34   4114.83   30018.38   3961.04   60.922  3.5123 55.633  3.7080 5.289047       5.107377  
1 1 1 19  -4  0  o 18.430  2.3108 3331.38    804.429   2970.24    1147.88   3679.90    1127.66   17.220  3.5690 19.274  3.1374 -2.053476      4.751912  
1 1 1 19  -4  1  o 46.693  2.4150 21108.37   2170.28   23211.05   3082.21   19040.71   3056.44   48.918  3.2816 44.259  3.6071 4.659172       4.876466  
1 1 1 19  -4  2  o 64.479  2.4021 40201.63   2985.90   44979.34   4731.07   37038.73   3849.39   68.155  3.6073 61.849  3.2340 6.305859       4.844700  
1 1 1 19  -4  3  f 170.298 5.0172 280282.50  16482.66  282358.00  24995.64  278685.59  21925.03  170.833 7.5954 169.754 6.7011 1.079117       10.12890  
1 1 1 19  -4  4  o 83.030  2.9393 66651.85   4705.65   67231.82   6705.79   66089.18   6604.95   83.338  4.1799 82.626  4.1526 0.7116318      5.891984  
1 1 1 19  -4  5  o 103.029 3.3189 102604.60  6595.00   92814.80   9383.71   112160.30  9270.81   97.915  4.9788 107.683 4.4677 -9.768044      6.689468  
1 1 1 19  -4  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 19  -4  7  o 55.194  2.5201 29476.79   2679.14   29737.43   3840.96   29229.82   3738.84   55.377  3.6112 54.905  3.5451 0.4723854      5.060487  
1 1 1 19  -4  8  o 94.018  3.1373 85448.88   5688.31   87365.16   8127.42   83608.86   7964.05   95.016  4.4415 92.946  4.4498 2.070015       6.287097  
1 1 1 19  -4  9  o 108.267 3.4121 113297.80  7125.29   114106.50  10165.67  112516.70  9989.99   108.598 4.8594 107.839 4.8090 0.7584686      6.836694  
1 1 1 19  -4  10 o 124.867 3.7479 150689.59  9027.59   151538.09  12859.99  149865.20  12675.88  125.160 5.3326 124.468 5.2854 0.6919937      7.508152  
1 1 1 19  -4  11 o 23.048  1.6579 5156.12    733.026   5795.84    876.268   3664.95    1337.84   24.428  1.8717 19.151  3.7515 5.276552       4.192468  
1 1 1 19  -4  12 o 72.764  3.9966 51279.14   5594.54   51279.14   5594.54   0.0000     0.0000    72.764  3.9966 ?       ?      0.000000       3.996590  
1 1 1 19  -4  13 o 53.621  2.4875 27822.60   2568.84   30547.12   3717.42   25332.52   3553.88   56.140  3.4454 51.092  3.6254 5.048038       5.001421  
1 1 1 19  -4  14 o 93.365  3.1010 84264.76   5583.60   97383.72   8014.71   71892.77   7783.19   100.340 4.1450 86.159  4.6954 14.18114       6.263195  
1 1 1 19  -3  0  o 142.215 4.2686 195472.00  11710.25  177724.70  17388.09  210202.41  15841.35  135.503 6.6651 147.438 5.5736 -11.93469      8.688430  
1 1 1 19  -3  1  o 49.182  3.4929 23474.92   3295.98   23474.92   3295.98   0.0000     0.0000    49.182  3.4929 ?       ?      0.000000       3.492852  
1 1 1 19  -3  2  o 77.806  2.8580 58534.18   4287.17   61988.65   6090.01   55140.35   6036.31   80.025  3.9528 75.453  4.1586 4.572304       5.737494  
1 1 1 19  -3  3  o 36.723  3.3410 13129.68   2343.50   13129.68   2343.50   0.0000     0.0000    36.723  3.3410 ?       ?      0.000000       3.340986  
1 1 1 19  -3  4  o 128.865 5.4532 160636.80  13540.44  160636.80  13540.44  0.0000     0.0000    128.865 5.4532 ?       ?      0.000000       5.453204  
1 1 1 19  -3  5  o 60.823  3.6474 35850.53   4264.69   0.0000     0.0000    35850.53   4264.69   ?       ?      60.823  3.6474 0.000000       3.647444  
1 1 1 19  -3  6  o 53.568  2.5051 27768.72   2584.41   26992.60   3702.01   28506.56   3609.55   52.745  3.6570 54.223  3.4651 -1.478527      5.037901  
1 1 1 19  -3  7  o 61.877  2.6082 37036.22   3109.72   39472.32   4459.84   34731.09   4338.30   63.833  3.6328 59.855  3.7723 3.978119       5.237124  
1 1 1 19  -3  8  o 22.624  2.3209 4994.37    999.674   4532.71    1449.09   5413.60    1380.88   21.368  3.6420 23.471  3.1239 -2.103235      4.798214  
1 1 1 19  -3  9  o 72.873  2.7846 51352.99   3911.58   48163.12   5612.97   54364.81   5454.08   70.503  4.1407 74.939  3.7809 -4.435509      5.607131  
1 1 1 19  -3  10 o 50.328  2.1207 24501.49   2056.58   30011.33   3538.63   21691.20   2527.21   55.652  3.3074 47.315  2.7780 8.336998       4.319313  
1 1 1 19  -3  11 o 48.685  2.4468 22944.66   2293.15   23676.07   3313.29   22272.18   3177.02   49.394  3.4960 47.902  3.4576 1.491566       4.917005  
1 1 1 19  -3  12 o 31.799  2.3106 9815.67    1409.31   9035.88    2053.55   10509.90   1937.62   30.382  3.5679 32.846  3.0909 -2.464462      4.720556  
1 1 1 19  -3  13 o 13.841  2.5295 1908.12    651.235   2102.35    967.079   1746.96    880.911   14.467  3.4999 13.206  3.4254 1.260787       4.897149  
1 1 1 19  -2  0  o 60.330  2.5792 35209.61   2998.07   38806.04   4264.01   31693.32   4216.23   63.297  3.5019 57.162  3.8417 6.135700       5.198202  
1 1 1 19  -2  1  o 73.969  2.7944 52908.05   3984.63   59208.51   5655.40   46697.17   5615.05   78.215  3.7550 69.414  4.2084 8.801132       5.640129  
1 1 1 19  -2  2  o 119.176 3.6435 137271.30  8375.75   124067.60  11868.45  150371.50  11821.88  113.221 5.4439 124.694 4.9189 -11.47268      7.336981  
1 1 1 19  -2  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 19  -2  4  o 76.396  2.8361 56433.61   4177.07   57116.00   5960.02   55774.86   5855.90   76.804  4.0324 75.895  4.0095 0.9083786      5.686509  
1 1 1 19  -2  5  o 35.289  1.7842 12055.76   1212.04   12334.26   2273.03   11945.11   1432.72   35.583  3.3471 35.108  2.1231 0.4753838      3.963603  
1 1 1 19  -2  6  o 14.364  2.5644 2052.65    685.263   2511.86    970.784   1596.59    967.440   15.836  3.2822 12.742  3.7084 3.093662       4.952261  
1 1 1 19  -2  7  o 53.248  2.5017 27438.90   2565.34   27278.27   3685.09   27589.94   3573.37   53.027  3.6202 53.340  3.4881 -0.3122787     5.027194  
1 1 1 19  -2  8  o 132.555 3.9061 169811.80  9988.32   172338.09  14230.18  167358.41  14023.32  133.481 5.5323 131.535 5.5329 1.945999       7.824264  
1 1 1 19  -2  9  o 79.854  2.8940 61654.51   4455.65   62890.32   6392.69   60486.97   6213.59   80.598  4.1207 79.041  4.0845 1.557251       5.802007  
1 1 1 19  -2  10 o 91.139  3.0754 80297.82   5405.16   93496.09   7745.13   67766.72   7546.83   98.315  4.0881 83.642  4.6909 14.67304       6.222304  
1 1 1 19  -2  11 o 51.432  2.4844 25602.43   2460.41   24996.83   3558.85   26156.89   3405.31   50.748  3.6558 51.935  3.4142 -1.186630      5.002140  
1 1 1 19  -2  12 o 73.565  2.7861 52332.11   3951.03   55031.00   5698.77   49834.02   5482.68   75.390  3.9277 71.729  3.9734 3.660774       5.587026  
1 1 1 19  -1  0  o 68.327  2.6964 45149.80   3551.00   48978.40   5046.37   41394.63   4997.74   71.125  3.6865 65.354  3.9787 5.771103       5.424028  
1 1 1 19  -1  1  o 59.344  2.8845 34086.52   3295.88   34086.52   3295.88   0.0000     0.0000    59.344  2.8845 ?       ?      0.000000       2.884466  
1 1 1 19  -1  2  o 120.336 5.4441 140113.80  12618.95  0.0000     0.0000    140113.80  12618.95  ?       ?      120.336 5.4441 0.000000       5.444061  
1 1 1 19  -1  3  o 16.493  2.5568 2688.83    788.037   2077.14    1105.48   3320.78    1123.65   14.425  3.8829 18.264  3.3075 -3.838042      5.100653  
1 1 1 19  -1  4  o 53.614  2.5080 27816.77   2589.55   28159.30   3704.37   27489.41   3621.39   53.883  3.5801 53.238  3.5424 0.6451302      5.036481  
1 1 1 19  -1  5  o 9.2669  2.7033 843.864    513.558   743.865    713.928   951.095    739.297   9.3098  3.2403 10.122  3.2967 -0.8119860     4.622508  
1 1 1 19  -1  6  o 49.073  2.4507 23311.70   2315.23   25703.55   3324.72   21059.83   3225.97   51.484  3.3623 46.561  3.6160 4.923077       4.937628  
1 1 1 19  -1  7  o 71.203  2.7494 49027.82   3773.52   52511.49   5413.38   45735.09   5262.93   73.645  3.8193 68.706  3.9835 4.938896       5.518639  
1 1 1 19  -1  8  o 19.853  1.7904 3836.87    679.090   5925.12    1375.38   3163.66    780.918   24.595  2.9548 17.954  2.3054 6.641048       3.747786  
1 1 1 19  -1  9  o 74.159  2.7880 53179.57   3985.77   61389.78   5729.62   45481.04   5548.21   79.647  3.7354 68.501  4.2144 11.14661       5.631547  
1 1 1 19  -1  10 o 65.040  2.6647 40915.38   3339.96   41524.94   4811.94   40348.70   4639.60   65.466  3.8227 64.534  3.7388 0.9321518      5.347079  
1 1 1 19  -1  11 o 53.852  2.5153 28064.50   2608.66   26917.46   3776.79   29110.98   3607.45   52.666  3.7376 54.800  3.4258 -2.134636      5.070144  
1 1 1 19  -1  12 o 44.454  2.4009 19137.66   2053.52   19811.73   2994.02   18538.88   2821.86   45.164  3.4590 43.687  3.3707 1.476803       4.829742  
1 1 1 19  0   0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 19  0   1  o 150.426 4.2969 218674.20  12469.87  206722.41  17649.67  230586.41  17620.48  146.182 6.2664 154.418 5.9196 -8.235596      8.620352  
1 1 1 19  0   2  f 84.216  2.9791 68569.87   4837.63   65334.83   6854.04   71781.23   6828.91   82.143  4.3360 86.121  4.1179 -3.978554      5.979776  
1 1 1 19  0   3  o 45.158  2.4241 19747.98   2106.30   18790.73   2996.20   20683.25   2961.62   43.970  3.5589 46.161  3.3449 -2.190937      4.884040  
1 1 1 19  0   4  o 51.859  2.4845 26028.65   2481.03   27650.64   3548.55   24477.51   3470.18   53.400  3.4596 50.219  3.6020 3.181072       4.994314  
1 1 1 19  0   5  o 16.868  2.4893 2806.59    786.559   2816.57    1123.68   2797.00    1101.38   16.760  3.5805 16.705  3.5250 0.5471992E-01  5.024453  
1 1 1 19  0   6  o 105.222 3.3536 107018.00  6806.00   111541.30  9709.21   102648.10  9543.20   107.375 4.6935 102.992 4.8113 4.383377       6.721471  
1 1 1 19  0   7  o 151.769 4.3242 222597.41  12661.14  221005.00  18012.36  224152.50  17800.64  151.160 6.1833 152.240 6.0666 -1.079071      8.662416  
1 1 1 19  0   8  o 32.253  2.3118 10096.46   1430.42   10050.49   2075.16   10138.09   1974.44   32.082  3.4010 32.243  3.2137 -0.1603012     4.679170  
1 1 1 19  0   9  o 15.930  2.4580 2508.03    731.892   2493.85    1065.36   2520.69    1007.19   15.758  3.5823 15.855  3.3920 -0.9689617E-01 4.933399  
1 1 1 19  0   10 o 40.585  2.3886 15960.28   1863.86   18992.17   2729.54   13311.48   2551.28   44.233  3.2173 36.952  3.6216 7.280552       4.844292  
1 1 1 19  0   11 o 33.387  2.3285 10815.84   1491.97   11789.86   2189.04   9970.87    2038.88   34.787  3.2978 31.959  3.3534 2.827883       4.703276  
1 1 1 19  1   0  o 72.831  2.7801 51293.98   3903.09   53787.07   5537.81   48833.05   5501.98   74.535  3.8604 71.000  4.0292 3.534416       5.580059  
1 1 1 19  1   1  o 68.752  2.5225 45703.79   3343.49   49881.97   5160.01   42680.00   4389.67   71.777  3.7354 66.394  3.4352 5.382431       5.074787  
1 1 1 19  1   2  o 6.6929  2.5688 284.965    465.905   343.730    627.177   212.603    695.958   7.6343  2.9669 7.5438  3.0612 0.9048033E-01  4.263047  
1 1 1 19  1   3  o 33.351  2.3439 10793.36   1500.04   10616.82   2131.95   10966.44   2110.97   32.984  3.3953 33.538  3.3020 -0.5536690     4.736164  
1 1 1 19  1   4  o 36.615  2.3456 12998.75   1649.90   12939.54   2357.85   13055.55   2309.53   36.449  3.3884 36.622  3.3009 -0.1724281     4.730486  
1 1 1 19  1   5  o 44.934  2.4126 19552.29   2085.93   18965.77   2989.00   20109.14   2912.40   44.178  3.5329 45.513  3.3367 -1.335232      4.859496  
1 1 1 19  1   6  o 46.019  2.4243 20505.68   2146.94   20111.79   3082.47   20876.79   2992.00   45.501  3.5357 46.376  3.3636 -0.8752174     4.880015  
1 1 1 19  1   7  o 121.370 3.6742 142371.80  8602.08   146192.91  12263.99  138671.30  12068.71  122.936 5.1772 119.723 5.2324 3.212456       7.360828  
1 1 1 19  1   8  o 46.967  2.4218 21357.07   2189.23   23614.16   3166.61   19290.57   3029.98   49.339  3.3431 44.555  3.5507 4.784012       4.876862  
1 1 1 19  1   9  o 47.577  2.4425 21914.46   2236.65   20523.57   3234.83   23188.46   3095.93   45.956  3.6755 48.893  3.2981 -2.937428      4.938251  
1 1 1 19  1   10 o 50.474  2.4779 24659.50   2407.99   24249.31   3491.88   25031.44   3325.07   49.980  3.6427 50.800  3.4090 -0.8200645     4.989021  
1 1 1 19  2   0  o 47.416  2.4472 21767.41   2233.32   24288.30   3166.46   19272.01   3150.40   50.045  3.2946 44.522  3.6974 5.523247       4.952320  
1 1 1 19  2   1  o 54.808  2.2188 29053.47   2343.69   32004.69   3837.75   27298.19   2959.71   57.466  3.4743 53.091  2.8977 4.375462       4.524058  
1 1 1 19  2   2  o 92.507  3.1286 82726.75   5581.24   78253.27   7908.64   87165.14   7877.58   89.907  4.5699 94.913  4.3090 -5.006233      6.281028  
1 1 1 19  2   3  f 82.535  2.9466 65860.93   4689.12   62892.80   6661.27   68776.47   6601.97   80.591  4.2955 84.298  4.0674 -3.706947      5.915636  
1 1 1 19  2   4  o 100.110 3.2544 96875.66   6283.55   100902.50  8939.05   92942.56   8834.45   102.122 4.5439 97.997  4.6816 4.125603       6.524147  
1 1 1 19  2   5  o 18.137  2.4502 3234.05    836.275   2401.03    1196.72   4029.07    1169.11   15.478  3.9811 20.194  3.0964 -4.716138      5.043527  
1 1 1 19  2   6  o 118.752 3.6147 136295.41  8280.04   146111.00  11790.09  126742.70  11631.02  122.910 4.9774 114.446 5.2766 8.463623       7.253778  
1 1 1 19  2   7  o 50.700  2.4660 24879.80   2407.25   25105.13   3463.58   24669.26   3348.08   50.866  3.5481 50.426  3.4590 0.4394646      4.955163  
1 1 1 19  2   8  o 40.438  2.3611 15844.00   1835.85   15794.77   2656.19   15889.02   2540.25   40.297  3.4462 40.432  3.2815 -0.1346283     4.758609  
1 1 1 19  2   9  o 23.988  2.3117 5608.12    1057.68   6376.64    1538.33   4919.10    1456.58   25.499  3.1938 22.303  3.4967 3.196205       4.735715  
1 1 1 19  3   0  o 103.963 3.3273 104473.10  6671.83   106620.00  9442.33   102332.60  9428.48   104.976 4.6693 102.835 4.7605 2.140755       6.668130  
1 1 1 19  3   1  o 101.139 3.2818 98876.45   6401.57   103830.10  9049.86   93915.50   9056.53   103.597 4.5344 98.505  4.7749 5.091560       6.584894  
1 1 1 19  3   2  o 22.188  2.4258 4810.59    1022.52   4936.16    1440.00   4682.88    1452.21   22.349  3.4471 21.736  3.5844 0.6131763      4.972943  
1 1 1 19  3   3  o 92.275  3.1151 82311.23   5543.14   81008.59   7865.94   83596.30   7812.71   91.485  4.4657 92.943  4.3649 -1.457909      6.244540  
1 1 1 19  3   4  o 58.192  2.5602 32761.61   2870.19   36067.02   4095.90   29572.52   4023.19   61.016  3.4905 55.210  3.7964 5.806011       5.157173  
1 1 1 19  3   5  o 20.822  2.3851 4241.36    941.785   4847.61    1353.44   3672.24    1311.33   22.170  3.2583 19.180  3.6739 2.989586       4.910606  
1 1 1 19  3   6  o 36.999  2.3449 13271.27   1666.87   13296.22   2395.26   13247.83   2321.10   36.952  3.3944 36.894  3.2923 0.5861282E-01  4.728730  
1 1 1 19  3   7  o 17.544  2.4366 3029.07    803.286   2832.58    1172.27   3203.00    1102.94   16.799  3.7124 17.929  3.3072 -1.130049      4.971886  
1 1 1 19  3   8  o 83.520  2.9714 67441.47   4785.01   59348.21   6837.96   75207.38   6698.25   78.266  4.5435 88.165  3.9440 -9.898972      6.016550  
1 1 1 19  4   0  o 66.503  2.6842 42775.18   3440.30   45584.30   4867.35   39970.75   4863.29   68.609  3.6871 64.218  3.9404 4.391296       5.396407  
1 1 1 19  4   1  o 36.249  2.3678 12742.27   1648.49   11435.37   2308.70   14101.70   2354.62   34.230  3.5436 38.078  3.2325 -3.847919      4.796463  
1 1 1 19  4   2  o 29.216  2.3423 8295.11    1310.51   8845.78    1850.32   7740.82    1856.39   30.094  3.2345 28.097  3.4967 1.996611       4.763248  
1 1 1 19  4   3  o 57.198  2.5498 31653.25   2809.46   33142.23   3984.69   30181.37   3961.75   58.478  3.5450 55.785  3.6983 2.693283       5.122910  
1 1 1 19  4   4  o 61.766  2.6060 36903.55   3101.52   39368.48   4416.40   34504.89   4356.63   63.750  3.6019 59.657  3.8012 4.093433       5.236680  
1 1 1 19  4   5  f 76.310  2.8257 56306.73   4157.13   65407.39   5929.48   47509.09   5829.93   82.217  3.7442 70.010  4.3332 12.20769       5.726781  
1 1 1 19  4   6  o 19.313  2.4092 3657.48    879.080   3383.04    1270.64   3909.44    1217.48   18.389  3.7062 19.858  3.2897 -1.469328      4.955638  
1 1 1 19  4   7  o 89.022  3.0490 76612.48   5234.00   76901.48   7462.68   76332.69   7342.78   89.136  4.3484 88.807  4.2941 0.3283997      6.111262  
1 1 1 19  5   0  f 71.890  2.7585 49978.25   3822.64   47904.61   5388.06   52079.79   5424.19   70.322  3.9837 73.340  3.8431 -3.017433      5.535310  
1 1 1 19  5   1  o 57.310  2.5588 31778.04   2824.92   32390.32   3968.14   31148.88   4022.50   57.807  3.5719 56.676  3.6952 1.130844       5.139396  
1 1 1 19  5   2  o 27.896  2.3453 7567.26    1251.81   8855.69    1767.07   6269.29    1773.60   30.127  3.0805 25.205  3.7584 4.922092       4.859552  
1 1 1 19  5   3  o 51.595  2.4740 25764.36   2457.94   27782.32   3477.81   23750.47   3474.28   53.533  3.3813 49.459  3.6634 4.073452       4.985314  
1 1 1 19  5   4  o 88.176  3.0228 75164.12   5139.73   83701.37   7285.02   66703.05   7252.44   93.015  4.0654 82.990  4.5425 10.02524       6.095986  
1 1 1 19  5   5  o 71.068  2.7355 48841.57   3747.33   49461.20   5322.93   48232.72   5276.44   71.465  3.8712 70.569  3.8867 0.8965683      5.485678  
1 1 1 19  5   6  o 30.602  2.4493 9100.50    1435.44   7512.72    2005.11   10769.70   2055.88   27.626  3.8639 33.239  3.2440 -5.612999      5.045113  
1 1 1 19  6   0  f 72.077  2.7793 50238.84   3861.44   0.0000     0.0000    50238.84   3861.44   ?       ?      72.077  2.7793 0.000000       2.779312  
1 1 1 19  6   1  o 55.457  2.5420 29758.98   2715.22   26943.33   3790.61   32725.95   3891.15   52.690  3.7497 58.112  3.4832 -5.422153      5.117914  
1 1 1 19  6   2  o 40.613  2.3922 15982.21   1867.92   18153.33   2643.65   13817.68   2639.64   43.242  3.1881 37.649  3.6773 5.592312       4.866874  
1 1 1 19  6   3  o 25.739  2.3258 6449.39    1143.62   6924.86    1621.98   5979.33    1612.71   26.585  3.2251 24.640  3.4863 1.944590       4.749298  
1 1 1 19  6   4  o 19.629  2.5684 3784.00    950.302   3549.79    1301.32   4051.61    1391.03   18.846  3.7075 20.166  3.7084 -1.319691      5.243865  
1 1 1 19  6   5  o 35.907  2.3625 12503.73   1629.19   11782.20   2284.29   13250.74   2324.28   34.761  3.4482 36.897  3.2965 -2.136658      4.770455  
1 1 1 19  7   0  o 62.559  2.6517 37857.93   3196.40   0.0000     0.0000    37857.93   3196.40   ?       ?      62.559  2.6517 0.000000       2.651728  
1 1 1 19  7   1  o 31.586  2.4000 9689.53    1453.06   0.0000     0.0000    9689.53    1453.06   ?       ?      31.586  2.4000 0.000000       2.400027  
1 1 1 19  7   2  o 50.847  2.4994 25024.84   2446.75   0.0000     0.0000    25024.84   2446.75   ?       ?      50.847  2.4994 0.000000       2.499373  
1 1 1 19  7   3  o 48.380  2.5116 22662.20   2338.56   0.0000     0.0000    22662.20   2338.56   ?       ?      48.380  2.5116 0.000000       2.511551  
1 1 1 19  7   4  o 35.054  3.4126 11977.92   2281.02   0.0000     0.0000    11977.92   2281.02   ?       ?      35.054  3.4126 0.000000       3.412587  
1 1 1 19  8   0  o 23.212  2.4830 5262.15    1095.81   0.0000     0.0000    5262.15    1095.81   ?       ?      23.212  2.4830 0.000000       2.483048  
1 1 1 19  8   1  o 26.298  2.5378 6740.26    1272.88   0.0000     0.0000    6740.26    1272.88   ?       ?      26.298  2.5378 0.000000       2.537772  
1 1 1 19  8   2  o 14.398  2.9973 2076.68    806.280   0.0000     0.0000    2076.68    806.280   ?       ?      14.398  2.9973 0.000000       2.997341  
1 1 1 19  9   0  o 6.3115  2.7305 -89.1242   611.172   0.0000     0.0000    -89.1242   611.172   ?       ?      6.3115  2.7305 0.000000       2.730487  
1 1 1 19  9   1  o 76.808  2.8866 57045.85   4274.10   0.0000     0.0000    57045.85   4274.10   ?       ?      76.808  2.8866 0.000000       2.886577  
1 1 1 20  -25 3  o 34.075  2.4007 11267.35   1569.69   9740.07    2257.44   12697.05   2184.14   31.534  3.7822 36.124  3.1627 -4.589634      4.930298  
1 1 1 20  -24 0  o 54.418  2.5436 28656.88   2665.71   30145.47   3814.21   27235.54   3727.07   55.761  3.5606 52.982  3.6651 2.778236       5.109904  
1 1 1 20  -24 1  o 40.891  2.4216 16202.53   1903.75   15723.12   2725.86   16659.04   2659.96   40.196  3.5479 41.400  3.3557 -1.204140      4.883414  
1 1 1 20  -24 2  o 23.166  1.9616 5219.26    869.348   5135.80    1058.15   5392.59    1524.89   22.934  2.4258 23.376  3.4841 -0.4418030     4.245371  
1 1 1 20  -24 3  o 18.113  2.6563 3235.62    901.600   2303.05    1292.78   4118.74    1258.04   15.228  4.2401 20.392  3.3077 -5.164716      5.377650  
1 1 1 20  -24 4  o 52.391  2.5228 26565.90   2545.04   25073.33   3650.28   27977.80   3550.28   50.819  3.7457 53.718  3.4404 -2.898369      5.085872  
1 1 1 20  -24 5  o 89.594  2.9841 77596.20   5156.09   79049.88   7162.75   76032.83   7428.11   90.386  4.1142 88.629  4.3531 1.756691       5.989717  
1 1 1 20  -24 6  o 37.290  2.4072 13483.41   1724.33   14352.45   2492.26   12685.42   2388.21   38.404  3.3953 36.079  3.4704 2.324772       4.855076  
1 1 1 20  -24 7  o 40.138  2.0025 15594.85   1547.30   15777.98   1935.58   15270.64   2575.42   40.346  2.4964 39.622  3.3985 0.7235298      4.216889  
1 1 1 20  -24 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 20  -23 0  o 22.127  2.4734 4786.53    1038.87   3834.06    1483.21   5703.79    1455.54   19.564  4.0588 24.092  3.2080 -4.527676      5.173494  
1 1 1 20  -23 1  o 67.122  2.7212 43575.37   3520.10   37052.01   5022.75   49872.18   4934.77   61.800  4.2340 71.778  3.5712 -9.978088      5.538983  
1 1 1 20  -23 2  o 43.797  2.4357 18579.19   2052.06   18233.82   2935.43   18909.27   2869.78   43.310  3.5404 44.122  3.3940 -0.8116608     4.904445  
1 1 1 20  -23 3  o 14.766  2.7088 2172.00    743.981   1487.03    1011.70   2978.61    1097.86   12.433  3.8337 17.262  3.4143 -4.828669      5.133685  
1 1 1 20  -23 4  o 43.274  2.4351 18139.49   2026.83   19180.03   2906.94   17155.07   2827.47   44.437  3.4135 42.003  3.5180 2.434441       4.901842  
1 1 1 20  -23 5  o 27.399  1.9601 7285.92    1030.28   8866.36    1870.53   6597.65    1234.40   30.125  3.2674 26.021  2.4866 4.104631       4.106019  
1 1 1 20  -23 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 20  -23 7  o 59.098  2.2572 33774.10   2571.44   36667.91   3342.23   29576.22   4025.47   61.559  2.8189 55.214  3.7984 6.344933       4.730054  
1 1 1 20  -23 8  o 66.813  2.6795 43173.97   3450.35   44778.59   4937.26   41642.27   4823.78   67.993  3.7748 65.558  3.8267 2.434982       5.375199  
1 1 1 20  -23 9  o 5.0712  2.1773 -32.2475   382.915   -344.3119  545.541   270.791    537.594   5.3320  2.4242 6.9850  2.7375 -1.653060      3.656594  
1 1 1 20  -23 10 o 41.333  1.8995 16531.20   1512.14   16634.07   2714.01   16484.89   1820.97   41.363  3.4283 41.255  2.2946 0.1084671      4.125399  
1 1 1 20  -22 0  o 34.084  2.3796 11271.98   1556.47   9490.79    2231.17   12960.55   2172.38   31.121  3.7904 36.504  3.1112 -5.382782      4.903731  
1 1 1 20  -22 1  o 18.324  2.5941 3306.92    892.364   2815.69    1273.52   3780.76    1250.78   16.741  3.9948 19.499  3.4477 -2.757290      5.276871  
1 1 1 20  -22 2  o 54.958  2.5443 29227.70   2693.14   31178.43   3844.97   27348.92   3773.39   56.714  3.5280 53.090  3.7035 3.623363       5.114992  
1 1 1 20  -22 3  o 21.323  2.0426 4430.44    830.846   4355.34    1475.20   4465.32    1005.48   20.915  3.7918 21.361  2.4837 -0.4451580     4.532838  
1 1 1 20  -22 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 20  -22 5  o 55.366  3.5594 29721.42   3785.64   0.0000     0.0000    29721.42   3785.64   ?       ?      55.366  3.5594 0.000000       3.559402  
1 1 1 20  -22 6  o 53.208  2.5000 27397.94   2561.69   26545.98   3657.03   28218.71   3589.46   52.306  3.6431 53.948  3.4636 -1.642376      5.026797  
1 1 1 20  -22 7  o 22.888  1.8165 5090.13    796.315   4877.73    1468.44   5178.62    947.775   22.200  3.5443 23.058  2.1533 -0.8582439     4.147111  
1 1 1 20  -22 8  o 18.311  2.4684 3296.27    850.670   3235.54    1219.01   3353.91    1187.66   17.982  3.6354 18.334  3.4817 -0.3516808     5.033678  
1 1 1 20  -22 9  o 68.176  2.7005 44951.56   3548.57   42636.55   5072.33   47170.73   4966.23   66.330  3.9780 69.796  3.6976 -3.465340      5.431109  
1 1 1 20  -22 10 o 22.638  2.3674 5002.63    1019.71   5782.62    1469.86   4278.93    1415.83   24.260  3.2165 20.743  3.6685 3.516520       4.878893  
1 1 1 20  -22 11 o 39.206  1.8785 14876.58   1418.18   15827.50   2572.57   14461.43   1699.79   40.349  3.3311 38.632  2.2886 1.717056       4.041530  
1 1 1 20  -22 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 20  -21 0  o 51.040  2.4972 25215.48   2454.03   22569.20   3513.83   27735.20   3428.77   48.196  3.8061 53.490  3.3358 -5.294350      5.061041  
1 1 1 20  -21 1  o 16.443  2.6178 2675.74    803.451   2507.30    1170.93   2825.60    1104.49   15.801  3.8688 16.792  3.5186 -0.9917641     5.229554  
1 1 1 20  -21 2  o 21.867  3.6036 4739.41    1468.82   4739.41    1468.82   0.0000     0.0000    21.867  3.6036 ?       ?      0.000000       3.603561  
1 1 1 20  -21 3  o 36.315  3.3664 12843.90   2334.05   0.0000     0.0000    12843.90   2334.05   ?       ?      36.315  3.3664 0.000000       3.366362  
1 1 1 20  -21 4  f 93.909  3.1459 85251.73   5697.26   76641.24   8094.11   93706.67   8020.67   88.965  4.7281 98.420  4.2297 -9.455353      6.343898  
1 1 1 20  -21 5  o 20.644  1.7275 4143.82    682.378   3314.26    1280.81   4472.61    806.347   18.190  3.7699 21.432  1.9703 -3.241188      4.253746  
1 1 1 20  -21 6  o 40.447  2.3708 15851.50   1843.76   15124.10   2628.43   16556.15   2587.00   39.422  3.4884 41.278  3.2720 -1.855869      4.782763  
1 1 1 20  -21 7  o 30.648  1.7775 9100.35    1047.55   8931.51    1249.10   9500.59    1923.24   30.337  2.1459 31.200  3.2390 -0.8620644     3.885361  
1 1 1 20  -21 8  o 107.208 3.4187 111094.60  7068.96   114238.80  9946.46   107885.70  10048.38  108.666 4.7511 105.586 4.9416 3.079514       6.855106  
1 1 1 20  -21 9  o 35.239  2.3322 12043.61   1578.26   11911.02   2262.81   12169.22   2202.41   34.957  3.3945 35.350  3.2629 -0.3927841     4.708434  
1 1 1 20  -21 10 o 44.986  2.3996 19596.67   2077.19   20643.55   2979.66   18606.89   2897.26   46.114  3.3691 43.761  3.4563 2.353432       4.826635  
1 1 1 20  -21 11 o 65.620  2.4044 41634.78   3041.86   39422.44   4774.09   43146.75   3946.71   63.777  3.8947 66.775  3.0687 -2.998409      4.958374  
1 1 1 20  -21 12 o 39.378  2.3511 15026.33   1779.78   14041.53   2554.46   15955.40   2481.11   37.970  3.5238 40.524  3.1962 -2.553123      4.757400  
1 1 1 20  -21 13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 20  -20 0  o 38.590  3.4486 14494.46   2543.00   14494.46   2543.00   0.0000     0.0000    38.590  3.4486 ?       ?      0.000000       3.448572  
1 1 1 20  -20 1  o 23.446  3.3873 5418.18    1489.37   0.0000     0.0000    5418.18    1489.37   ?       ?      23.446  3.3873 0.000000       3.387347  
1 1 1 20  -20 2  o 35.438  2.3531 12180.27   1601.33   10569.25   2308.90   13673.40   2222.81   32.877  3.7007 37.503  3.0967 -4.625980      4.825427  
1 1 1 20  -20 3  o 42.680  2.3844 17644.12   1957.50   17894.26   2793.35   17402.75   2743.96   42.914  3.3982 42.318  3.3858 0.5962181      4.797040  
1 1 1 20  -20 4  o 49.316  2.4501 23541.88   2326.15   22513.58   3312.84   24541.89   3266.98   48.153  3.5883 50.301  3.3828 -2.148102      4.931420  
1 1 1 20  -20 5  o 36.737  2.3334 13084.11   1646.92   11927.27   2347.49   14205.40   2311.14   34.968  3.5242 38.225  3.1589 -3.256687      4.732700  
1 1 1 20  -20 6  o 31.044  2.3080 9357.06    1373.77   8738.83    1965.32   9947.76    1921.05   29.883  3.4700 31.941  3.1554 -2.058737      4.690148  
1 1 1 20  -20 7  o 80.094  2.7521 62017.23   4250.51   60743.59   5770.38   63528.07   6284.76   79.224  3.7825 81.011  4.0297 -1.787598      5.526835  
1 1 1 20  -20 8  f 39.915  2.3629 15437.80   1813.22   14655.32   2590.98   16188.84   2538.41   38.801  3.4952 40.817  3.2470 -2.015724      4.770666  
1 1 1 20  -20 9  o 38.694  1.8473 14489.91   1376.43   14465.71   2497.44   14500.47   1649.57   38.557  3.3885 38.688  2.2171 -0.1316147     4.049339  
1 1 1 20  -20 10 o 53.517  2.4872 27715.00   2563.51   29957.40   3669.13   25576.51   3583.10   55.594  3.4343 51.337  3.6376 4.256310       5.002646  
1 1 1 20  -20 11 o 87.662  2.9394 74286.32   4969.13   72468.45   7252.37   75894.91   6822.18   86.522  4.3544 88.565  3.9990 -2.043663      5.912049  
1 1 1 20  -20 12 o 36.512  2.3278 12924.73   1632.82   14890.50   2346.37   11078.90   2273.66   39.145  3.1299 33.686  3.5482 5.458267       4.731355  
1 1 1 20  -20 13 o 33.782  3.2567 11122.18   2098.37   0.0000     0.0000    11122.18   2098.37   ?       ?      33.782  3.2567 0.000000       3.256689  
1 1 1 20  -19 0  o 96.219  3.1782 89494.20   5897.60   103210.30  8398.00   76147.59   8284.10   103.300 4.2185 88.670  4.8562 14.62965       6.432645  
1 1 1 20  -19 1  o 18.444  2.4042 3340.41    835.977   5103.64    1201.54   1686.03    1163.86   22.821  2.7838 13.261  4.1158 9.560278       4.968827  
1 1 1 20  -19 2  o 72.198  2.7645 50406.93   3847.44   51894.23   5480.50   48961.63   5402.54   73.206  3.8905 71.098  3.9502 2.107872       5.544381  
1 1 1 20  -19 3  o 103.945 3.3321 104436.90  6680.21   96266.24   9485.68   112476.40  9409.27   99.725  4.9407 107.832 4.5284 -8.106934      6.702013  
1 1 1 20  -19 4  o 36.992  2.3325 13265.72   1657.85   14130.30   2363.57   12428.41   2326.00   38.116  3.2416 35.714  3.4140 2.402794       4.707794  
1 1 1 20  -19 5  o 22.183  2.3301 4803.92    983.335   3834.05    1400.94   5745.81    1380.58   19.588  3.8407 24.206  3.0187 -4.618477      4.885058  
1 1 1 20  -19 6  o 50.326  2.4573 24513.96   2381.01   21693.31   3391.00   27256.97   3344.01   47.250  3.7468 53.028  3.2814 -5.778461      4.980608  
1 1 1 20  -19 7  o 14.423  2.0962 2050.76    566.785   1829.01    996.477   2156.82    689.113   13.550  3.7032 14.740  2.5107 -1.190156      4.474046  
1 1 1 20  -19 8  o 46.291  2.0166 20730.99   1798.45   19571.04   2220.22   22944.52   3067.02   44.947  2.5685 48.635  3.2847 -3.688446      4.169673  
1 1 1 20  -19 9  o 114.342 3.6602 126373.70  8072.03   125637.10  11421.31  127108.90  11409.84  113.948 5.2039 114.617 5.1680 -0.6684723     7.334062  
1 1 1 20  -19 10 o 33.349  1.7748 10769.70   1138.97   10738.16   1363.20   10842.63   2072.83   33.279  2.1323 33.351  3.2599 -0.7112503E-01 3.895342  
1 1 1 20  -19 11 o 82.037  3.8222 65126.73   6038.90   65126.73   6038.90   0.0000     0.0000    82.037  3.8222 ?       ?      0.000000       3.822213  
1 1 1 20  -19 12 o 73.538  2.5647 52281.20   3636.68   55236.29   4874.10   48570.17   5462.06   75.559  3.3486 70.809  4.0107 4.749870       5.224777  
1 1 1 20  -19 13 o 109.392 3.4537 115665.90  7287.19   124604.00  10205.32  106367.60  10408.99  113.501 4.6658 104.829 5.1574 8.672318       6.954763  
1 1 1 20  -19 14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 20  -18 0  o 117.826 3.6039 134180.70  8190.84   137049.59  11630.05  131357.30  11537.71  119.027 5.0711 116.521 5.1399 2.505669       7.220438  
1 1 1 20  -18 1  o 44.557  1.9373 19207.03   1663.10   20007.39   2958.64   18837.32   2010.86   45.392  3.3998 44.105  2.3695 1.287552       4.144048  
1 1 1 20  -18 2  o 37.291  2.3422 13481.20   1678.29   11004.86   2396.00   15866.49   2351.54   33.549  3.7629 40.422  3.0345 -6.873348      4.833974  
1 1 1 20  -18 3  o 31.024  1.6490 9320.24    984.411   10059.35   1162.56   7447.54    1850.51   32.222  1.8764 27.543  3.5623 4.678862       4.026277  
1 1 1 20  -18 4  o 88.906  3.0434 76413.93   5217.79   73613.49   7409.86   79168.27   7348.64   87.201  4.4144 90.449  4.2186 -3.247696      6.106050  
1 1 1 20  -18 5  o 71.870  2.7525 49949.23   3813.27   48409.05   5417.52   51461.60   5368.37   70.693  3.9844 72.903  3.8264 -2.210106      5.524171  
1 1 1 20  -18 6  o 27.186  2.3025 7187.98    1197.52   8092.08    1711.36   6320.55    1676.28   28.779  3.1295 25.342  3.5200 3.436777       4.709993  
1 1 1 20  -18 7  o 14.266  2.5182 2023.76    668.434   2529.79    1007.66   1626.11    893.260   15.884  3.3883 12.781  3.5114 3.102699       4.879612  
1 1 1 20  -18 8  o 50.908  2.4596 25083.65   2410.96   26241.64   3438.82   23964.17   3381.15   52.017  3.4426 49.691  3.5467 2.326134       4.942692  
1 1 1 20  -18 9  f 45.062  1.9091 19642.72   1657.64   16520.81   2898.14   21160.62   2020.83   41.199  3.6812 46.759  2.2444 -5.559708      4.311501  
1 1 1 20  -18 10 o 13.860  2.6657 1917.88    687.613   1540.18    978.281   2286.67    966.687   12.565  3.7484 15.090  3.3990 -2.525423      5.060042  
1 1 1 20  -18 11 o 11.407  2.6210 1307.14    565.255   1156.62    873.088   1415.76    741.675   11.113  3.5797 11.902  3.1701 -0.7894316     4.781606  
1 1 1 20  -18 12 f 54.457  2.4899 28695.47   2611.69   31267.78   3735.07   26234.62   3653.25   56.802  3.4208 51.995  3.6616 4.806656       5.010894  
1 1 1 20  -18 13 o 31.743  2.3027 9781.00    1402.01   10395.32   2013.78   9203.14    1953.10   32.651  3.2362 30.690  3.3496 1.960972       4.657565  
1 1 1 20  -18 14 o 23.303  3.3104 5348.54    1447.90   0.0000     0.0000    5348.54    1447.90   ?       ?      23.303  3.3104 0.000000       3.310428  
1 1 1 20  -17 0  o 38.549  1.7586 14378.85   1305.73   12499.24   2429.38   15142.40   1548.39   35.802  3.5608 39.548  2.0342 -3.746159      4.100895  
1 1 1 20  -17 1  o 75.603  2.8238 55269.57   4115.67   50446.39   5855.44   59979.13   5786.06   72.156  4.2204 78.721  3.8173 -6.564735      5.690694  
1 1 1 20  -17 2  o 32.181  1.4219 10019.47   881.496   7894.55    1250.50   12118.26   1242.79   28.501  2.2912 35.379  1.8251 -6.877481      2.929268  
1 1 1 20  -17 3  o 96.650  3.1838 90297.09   5934.48   90249.34   8430.22   90344.00   8355.53   96.570  4.5329 96.623  4.4901 -0.5274200E-01 6.380286  
1 1 1 20  -17 4  o 33.389  1.7398 10794.28   1117.96   11233.82   2119.67   10624.89   1315.87   33.951  3.2734 33.107  2.0684 0.8444138      3.872126  
1 1 1 20  -17 5  o 100.441 3.2512 97517.08   6298.10   98661.73   8936.19   96387.32   8877.80   100.978 4.5945 99.803  4.6186 1.174240       6.514649  
1 1 1 20  -17 6  o 38.126  2.3326 14088.48   1709.28   14261.84   2432.84   13919.47   2402.03   38.288  3.3231 37.822  3.3223 0.4657898      4.699003  
1 1 1 20  -17 7  o 110.342 3.4847 117683.00  7416.29   118724.60  10647.37  116701.40  10336.01  110.772 4.9900 109.827 4.8854 0.9450912      6.983357  
1 1 1 20  -17 8  o 29.555  2.3004 8485.79    1302.70   9074.48    1867.47   7927.81    1818.11   30.486  3.2206 28.454  3.3742 2.031891       4.664473  
1 1 1 20  -17 9  o 15.547  2.1728 2379.39    634.597   1797.66    1039.19   2725.33    801.369   13.477  3.8191 16.603  2.5832 -3.126650      4.610723  
1 1 1 20  -17 10 o 47.400  2.4204 21751.57   2208.31   18480.34   3148.26   24919.94   3098.37   43.584  3.7776 50.702  3.1804 -7.117222      4.938114  
1 1 1 20  -17 11 o 11.649  3.4851 1322.57    844.734   0.0000     0.0000    1322.57    844.734   ?       ?      11.649  3.4851 0.000000       3.485063  
1 1 1 20  -17 12 o 17.576  2.0555 3023.77    684.543   3127.27    861.607   2846.61    1127.25   17.812  2.5798 16.851  3.5748 0.9608746      4.408469  
1 1 1 20  -17 13 o 39.868  2.3390 15400.73   1792.96   17447.40   2569.27   13457.85   2503.28   42.390  3.1612 37.165  3.5301 5.224480       4.738637  
1 1 1 20  -17 14 o 43.582  1.9137 18376.05   1606.78   17962.02   2831.29   18572.75   1951.48   42.993  3.4387 43.796  2.3155 -0.8032341     4.145637  
1 1 1 20  -17 15 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 20  -16 0  o 21.254  2.3391 4414.65    944.245   4679.48    1349.09   4160.32    1322.05   21.766  3.3139 20.475  3.4671 1.291491       4.796083  
1 1 1 20  -16 1  o 118.140 3.7766 134908.50  8605.49   129567.00  12173.17  140244.50  12166.84  115.708 5.4631 120.401 5.2452 -4.693245      7.573454  
1 1 1 20  -16 2  o 44.665  2.3981 19318.63   2060.90   17153.55   2938.15   21415.51   2891.51   41.989  3.6599 46.985  3.2059 -4.995811      4.865441  
1 1 1 20  -16 3  o 43.593  2.3822 18404.27   1997.88   17448.17   2848.43   19330.09   2802.98   42.363  3.5133 44.622  3.2755 -2.259117      4.803314  
1 1 1 20  -16 4  o 26.030  2.2953 6593.48    1142.01   6953.63    1628.98   6245.39    1601.47   26.640  3.2324 25.208  3.3744 1.432251       4.672731  
1 1 1 20  -16 5  o 87.161  3.0032 73445.28   5047.64   75705.58   7167.12   71220.79   7110.12   88.445  4.2081 85.774  4.3061 2.670700       6.020849  
1 1 1 20  -16 6  o 76.196  2.6699 56130.93   3922.70   61157.81   5906.07   52162.98   5247.25   79.490  3.8588 73.405  3.7135 6.085342       5.355448  
1 1 1 20  -16 7  o 121.516 3.6702 142711.50  8603.04   133478.50  12193.36  151863.80  12139.90  117.449 5.3902 125.308 5.0268 -7.858925      7.370391  
1 1 1 20  -16 8  o 17.031  2.4628 2858.88    786.530   2868.47    1137.00   2850.08    1089.19   16.915  3.5917 16.872  3.4590 0.4308128E-01  4.986474  
1 1 1 20  -16 9  o 28.029  1.6410 7611.88    884.377   6351.84    1721.38   8063.73    1030.82   25.394  3.6118 28.838  1.8609 -3.444313      4.063015  
1 1 1 20  -16 10 o 86.133  2.9839 71722.43   4955.96   70217.70   7044.64   73196.91   6973.48   85.167  4.2970 86.966  4.1642 -1.798927      5.983712  
1 1 1 20  -16 11 o 21.790  2.3555 4638.46    975.506   4668.46    1392.49   4609.55    1367.01   21.723  3.4332 21.589  3.3904 0.1344929      4.825114  
1 1 1 20  -16 12 o 109.764 3.4950 116455.70  7399.08   106985.80  10341.66  126387.00  10590.55  105.136 5.1087 114.306 4.8083 -9.169647      7.015609  
1 1 1 20  -16 13 o 42.244  2.3599 17285.50   1917.60   17220.05   2744.76   17347.91   2680.18   42.092  3.4056 42.257  3.3107 -0.1645432     4.749621  
1 1 1 20  -16 14 o 22.565  1.8911 4951.08    816.513   4286.70    987.532   6386.73    1451.67   20.922  2.4931 25.543  3.0000 -4.620720      3.900706  
1 1 1 20  -16 15 o 16.044  3.5461 2583.86    1069.49   0.0000     0.0000    2583.86    1069.49   ?       ?      16.044  3.5461 0.000000       3.546112  
1 1 1 20  -15 0  o 110.215 3.5042 117414.90  7449.27   109653.00  10430.32  125496.00  10642.60  106.442 5.0888 113.899 4.8494 -7.457130      7.029412  
1 1 1 20  -15 1  o 86.063  2.9948 71607.07   4969.98   73462.58   7061.74   69785.98   6995.94   87.122  4.2096 84.905  4.2804 2.216858       6.003569  
1 1 1 20  -15 2  o 35.554  2.3243 12257.97   1587.15   11372.13   2264.45   13113.38   2225.21   34.141  3.4832 36.715  3.1693 -2.574444      4.709276  
1 1 1 20  -15 3  o 38.081  1.7441 14031.89   1279.26   11980.76   2377.74   14867.48   1517.62   35.044  3.5629 39.187  2.0121 -4.143803      4.091745  
1 1 1 20  -15 4  o 53.213  2.4802 27402.20   2541.76   28925.75   3619.68   25920.17   3570.02   54.623  3.4489 51.686  3.5991 2.937870       4.984846  
1 1 1 20  -15 5  o 60.281  2.5708 35151.96   2985.97   36499.04   4246.31   33834.32   4199.66   61.376  3.5983 59.078  3.6995 2.297157       5.160798  
1 1 1 20  -15 6  o 66.881  2.2416 43241.07   2891.23   41166.43   4089.43   45314.48   4088.21   65.212  3.2575 68.434  3.1014 -3.221718      4.497766  
1 1 1 20  -15 7  o 52.260  2.1093 26414.82   2124.41   25340.14   2661.09   28303.32   3527.58   51.156  2.7032 54.033  3.3977 -2.877048      4.341861  
1 1 1 20  -15 8  o 44.666  2.3862 19319.05   2050.88   20663.71   2923.91   18016.81   2877.41   46.142  3.3031 43.054  3.4905 3.087486       4.805655  
1 1 1 20  -15 9  o 72.267  2.7501 50501.83   3831.07   50056.09   5447.66   50937.97   5388.72   71.892  3.9388 72.528  3.8612 -0.6365891     5.515684  
1 1 1 20  -15 10 o 93.725  3.0816 84913.83   5570.13   88116.02   8009.78   81914.98   7751.28   95.428  4.3578 92.001  4.3752 3.427132       6.175153  
1 1 1 20  -15 11 o 49.460  2.0714 23663.13   1974.22   22338.41   2463.14   26042.97   3301.44   48.024  2.6663 51.827  3.3159 -3.803314      4.254911  
1 1 1 20  -15 12 o 70.656  2.7209 48276.73   3705.73   45316.66   5279.28   51151.82   5202.94   68.388  4.0149 72.688  3.7188 -4.299728      5.472575  
1 1 1 20  -15 13 o 36.206  2.3173 12709.48   1611.78   11311.94   2305.96   14044.44   2253.74   34.041  3.5602 38.012  3.0970 -3.970219      4.718727  
1 1 1 20  -15 14 o 41.894  1.8838 16981.82   1520.23   16683.01   2708.39   17119.27   1836.90   41.425  3.4158 42.045  2.2707 -0.6192818     4.101649  
1 1 1 20  -15 15 o 63.617  2.6043 39144.93   3192.86   42994.79   4560.15   35442.61   4471.92   66.633  3.5566 60.462  3.8498 6.170876       5.241238  
1 1 1 20  -14 0  o 161.528 4.5281 252136.50  14111.19  259915.70  19991.03  244411.41  19921.63  163.943 6.3260 158.964 6.5030 4.979538       9.072341  
1 1 1 20  -14 1  o 42.312  1.8889 17321.83   1539.60   17038.49   1865.25   17927.54   2727.23   41.943  2.3117 42.961  3.3127 -1.018120      4.039560  
1 1 1 20  -14 2  o 107.930 3.4314 112596.00  7143.14   116237.10  10040.01  108863.70  10164.99  109.614 4.7542 106.063 4.9765 3.550514       6.882427  
1 1 1 20  -14 3  o 27.466  2.2963 7335.07    1206.84   6441.58    1723.08   8195.45    1690.85   25.579  3.5865 28.971  3.0687 -3.391628      4.720142  
1 1 1 20  -14 4  o 83.824  2.9447 67932.42   4759.60   71039.38   6763.03   64883.46   6699.60   85.675  4.0994 81.862  4.2523 3.812874       5.906567  
1 1 1 20  -14 5  o 74.581  2.5943 53775.74   3730.91   55370.57   4989.09   51752.34   5619.62   75.648  3.4239 73.100  3.9959 2.547646       5.262176  
1 1 1 20  -14 6  o 54.713  2.1413 28949.86   2258.16   28957.24   3737.81   28945.62   2833.76   54.646  3.5612 54.685  2.6916 -0.3873444E-01 4.463958  
1 1 1 20  -14 7  o 33.829  2.2976 11101.56   1492.13   11267.13   2124.47   10940.38   2096.19   34.002  3.2758 33.500  3.2822 0.5019150      4.637224  
1 1 1 20  -14 8  o 64.915  2.6380 40757.27   3300.25   36875.97   4688.14   44570.15   4646.64   61.671  3.9572 67.846  3.5588 -6.175400      5.322091  
1 1 1 20  -14 9  o 69.445  2.7059 46638.71   3622.07   44172.63   5148.52   49055.34   5096.64   67.519  3.9659 71.179  3.7206 -3.659370      5.437943  
1 1 1 20  -14 10 o 66.592  2.6584 42888.46   3411.88   46791.62   4855.37   39081.07   4795.44   69.517  3.6292 63.497  3.9299 6.020344       5.349272  
1 1 1 20  -14 11 o 35.615  1.7968 12278.84   1231.80   12302.18   2258.34   12268.96   1469.67   35.538  3.3293 35.581  2.1489 -0.4255295E-01 3.962543  
1 1 1 20  -14 12 o 32.064  2.3003 9978.50    1414.94   9442.80    2020.39   10494.14   1982.21   31.084  3.4222 32.814  3.1673 -1.730223      4.662964  
1 1 1 20  -14 13 o 53.137  2.4659 27323.30   2523.56   30501.29   3605.75   24272.13   3533.07   56.103  3.3431 50.001  3.6847 6.102531       4.975303  
1 1 1 20  -14 14 o 72.007  2.7385 50139.57   3801.21   49354.11   5420.36   50899.68   5332.16   71.384  3.9472 72.503  3.8217 -1.119202      5.494174  
1 1 1 20  -14 15 o 45.294  1.9050 19844.62   1662.58   21321.87   2053.48   17033.54   2832.70   46.936  2.2722 41.851  3.5379 5.084782       4.204735  
1 1 1 20  -13 0  o 78.110  2.8531 58991.61   4296.54   62608.67   6100.09   55430.59   6052.64   80.426  3.9394 75.652  4.1588 4.774239       5.728420  
1 1 1 20  -13 1  o 135.368 4.0942 177103.20  10690.90  189619.59  14570.13  162504.59  15735.44  140.029 5.3979 129.574 6.3072 10.45506       8.301723  
1 1 1 20  -13 2  o 83.018  2.7947 66624.65   4474.19   71245.61   6099.86   61243.32   6582.61   85.818  3.6892 79.523  4.3022 6.294594       5.667370  
1 1 1 20  -13 3  o 30.620  2.2997 9104.57    1349.96   8080.63    1926.39   10092.60   1892.32   28.710  3.5500 32.182  3.0823 -3.472586      4.701406  
1 1 1 20  -13 4  o 59.629  2.2806 34383.23   2621.42   32571.62   3361.70   37193.93   4187.29   58.001  3.0115 61.964  3.5136 -3.962986      4.627558  
1 1 1 20  -13 5  o 68.111  2.6859 44864.66   3526.06   43925.73   5014.62   45782.91   4959.06   67.335  3.8726 68.755  3.7489 -1.420197      5.389943  
1 1 1 20  -13 6  o 29.723  2.2846 8580.86    1301.33   7426.95    1854.09   9701.20    1826.93   27.503  3.5754 31.551  3.0358 -4.048332      4.690328  
1 1 1 20  -13 7  o 49.628  1.9973 23820.84   1910.35   21859.20   3265.42   24841.57   2355.51   47.444  3.5906 50.664  2.4144 -3.220181      4.326873  
1 1 1 20  -13 8  o 98.247  3.2032 93303.23   6069.53   93692.34   8609.89   92918.80   8557.58   98.399  4.5431 97.991  4.5343 0.4074936      6.418709  
1 1 1 20  -13 9  o 71.257  2.7331 49100.95   3754.07   46655.48   5331.72   51505.26   5286.67   69.396  3.9953 72.937  3.7660 -3.541222      5.490413  
1 1 1 20  -13 10 o 87.208  3.0013 73522.95   5047.09   71549.93   7169.15   75461.69   7106.59   85.971  4.3320 88.303  4.1792 -2.332001      6.019244  
1 1 1 20  -13 11 o 115.146 3.5388 128146.50  7859.99   117780.60  11154.40  138369.80  11077.40  110.318 5.2507 119.611 4.8053 -9.292999      7.117670  
1 1 1 20  -13 12 o 79.277  2.8548 60764.89   4363.54   65739.08   6213.21   55923.69   6129.59   82.418  3.9148 75.987  4.1933 6.431358       5.736624  
1 1 1 20  -13 13 o 65.684  2.3656 41714.07   2995.82   44212.96   3924.61   38224.87   4637.52   67.600  3.0138 62.800  3.8422 4.799221       4.883175  
1 1 1 20  -13 14 o 66.696  2.4366 43010.25   3133.14   44215.45   4881.40   42165.88   4085.83   67.564  3.7559 66.003  3.2151 1.560905       4.944022  
1 1 1 20  -13 15 o 57.355  2.5238 31826.40   2788.63   31415.71   3987.14   32219.68   3901.69   56.923  3.6462 57.657  3.5208 -0.7345047     5.068615  
1 1 1 20  -12 0  o 25.329  1.4368 6214.62    699.937   3808.82    1443.78   6953.77    800.269   19.508  3.9676 26.791  1.5534 -7.282766      4.260843  
1 1 1 20  -12 1  o 33.512  1.6298 10869.75   1051.63   9412.96    2043.42   11394.59   1226.52   31.029  3.4694 34.301  1.8585 -3.272627      3.935803  
1 1 1 20  -12 2  o 162.158 4.5465 254106.00  14223.72  242033.30  20156.29  266081.31  20074.72  158.182 6.6127 165.881 6.2778 -7.698425      9.118068  
1 1 1 20  -12 3  o 82.369  2.9284 65595.82   4650.85   61826.09   6609.52   69292.91   6545.53   79.902  4.2992 84.617  4.0170 -4.714516      5.883794  
1 1 1 20  -12 4  o 74.267  2.7866 53333.78   3989.65   53748.44   5673.77   52928.21   5611.19   74.503  3.9576 73.931  3.9443 0.5715714      5.587519  
1 1 1 20  -12 5  o 55.982  2.5129 30322.78   2709.84   31444.04   3860.31   29233.49   3804.89   56.956  3.5269 54.904  3.6085 2.051773       5.045774  
1 1 1 20  -12 6  o 79.811  2.8729 61586.77   4420.76   61271.34   6283.35   61895.95   6220.92   79.552  4.1037 79.961  4.0416 -0.4086914     5.759828  
1 1 1 20  -12 7  o 19.818  1.7398 3821.82    659.135   4084.33    788.126   3210.91    1202.31   20.467  2.0203 17.916  3.6000 2.551188       4.128142  
1 1 1 20  -12 8  o 68.357  2.2772 45169.45   3001.91   48437.86   4253.22   41925.17   4237.50   70.757  3.1202 65.808  3.3453 4.949448       4.574564  
1 1 1 20  -12 9  o 165.012 5.2073 263185.59  16573.44  280648.41  23444.11  245739.80  23432.65  170.333 7.1428 159.346 7.6369 10.98799       10.45668  
1 1 1 20  -12 10 o 55.188  2.2156 29456.68   2356.59   35453.28   3875.02   25937.20   2968.66   60.502  3.3293 51.742  2.9836 8.760563       4.470538  
1 1 1 20  -12 11 o 93.177  3.0676 83924.06   5512.51   80953.13   7933.50   86697.41   7665.15   91.451  4.5059 94.662  4.2034 -3.210533      6.162129  
1 1 1 20  -12 12 o 34.994  2.3105 11876.27   1552.69   12820.41   2217.30   10967.81   2174.99   36.297  3.1958 33.530  3.4061 2.767521       4.670602  
1 1 1 20  -12 13 o 52.226  2.1494 26382.35   2163.29   23773.92   2726.73   30812.79   3553.66   49.537  2.8625 56.394  3.2771 -6.857433      4.351202  
1 1 1 20  -12 14 o 59.338  2.5522 34062.01   2917.80   33032.55   4168.01   35051.36   4086.00   58.370  3.7168 60.146  3.5333 -1.775307      5.128242  
1 1 1 20  -12 15 o 53.432  3.5462 27689.72   3638.58   27689.72   3638.58   0.0000     0.0000    53.432  3.5462 ?       ?      0.000000       3.546184  
1 1 1 20  -11 0  o 98.230  3.1919 93271.13   6047.08   95975.74   8636.76   90670.30   8469.43   99.595  4.5020 96.795  4.5434 2.799606       6.396166  
1 1 1 20  -11 1  o 11.607  2.0048 1338.15    433.129   1240.48    523.220   1550.80    772.060   11.115  2.4985 12.439  3.1968 -1.324094      4.057323  
1 1 1 20  -11 2  o 84.670  2.9670 69310.09   4844.06   68038.30   6884.74   70556.92   6816.84   83.833  4.2665 85.380  4.1466 -1.547401      5.949597  
1 1 1 20  -11 3  f 32.442  1.7363 10191.65   1083.85   10035.66   1284.02   10578.28   2021.50   32.171  2.0778 32.942  3.2186 -0.7702446     3.831014  
1 1 1 20  -11 4  o 209.286 5.6089 423247.09  22649.50  424271.41  32075.31  422228.31  31987.33  209.464 7.9436 208.959 7.9411 0.5055847      11.23217  
1 1 1 20  -11 5  o 39.589  2.3394 15186.72   1780.65   14856.75   2541.52   15504.87   2495.55   39.077  3.4016 39.938  3.2640 -0.8610764     4.714299  
1 1 1 20  -11 6  o 137.988 4.0141 184013.91  10685.49  176209.30  15154.04  191731.59  15069.45  134.962 5.8279 140.802 5.5528 -5.840683      8.049722  
1 1 1 20  -11 7  o 49.463  2.0414 23664.22   1945.84   22761.33   2415.77   25332.10   3283.39   48.482  2.5895 51.110  3.3449 -2.628227      4.230108  
1 1 1 20  -11 8  o 81.439  2.7903 64116.56   4381.94   58686.26   5966.83   70473.84   6456.05   77.858  3.9816 85.340  3.9278 -7.482758      5.592913  
1 1 1 20  -11 9  o 103.545 3.3104 103634.60  6611.19   105179.70  9397.77   102120.80  9302.24   104.263 4.6792 102.731 4.7012 1.531380       6.632970  
1 1 1 20  -11 10 o 67.975  2.6864 44686.38   3519.54   35031.71   5000.95   54161.16   4954.14   60.076  4.3397 74.815  3.4381 -14.73859      5.536541  
1 1 1 20  -11 11 o 58.365  2.5395 32955.23   2855.52   35395.98   4067.25   30582.72   4010.00   60.444  3.4993 56.155  3.7186 4.288673       5.106181  
1 1 1 20  -11 12 o 12.317  2.7073 1522.64    626.409   1457.87    888.698   1586.59    883.080   12.182  3.5568 12.633  3.4994 -0.4514627     4.989655  
1 1 1 20  -11 13 o 37.115  1.7081 13329.83   1221.06   14888.67   1469.93   9859.26    2193.29   39.219  1.9469 31.745  3.6435 7.473312       4.131027  
1 1 1 20  -11 14 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 20  -11 15 o 33.890  2.2820 11140.25   1484.78   11518.04   2133.69   10785.54   2067.48   34.384  3.2519 33.262  3.2604 1.122238       4.604919  
1 1 1 20  -10 0  o 37.706  2.3167 13780.34   1678.84   16018.23   2389.61   11599.14   2359.15   40.614  3.0694 34.472  3.5966 6.141876       4.728295  
1 1 1 20  -10 1  o 63.324  2.6215 38786.91   3198.99   35676.03   4543.62   41844.77   4504.74   60.659  3.8993 65.733  3.5619 -5.074417      5.281252  
1 1 1 20  -10 2  o 87.026  3.0096 73218.45   5050.48   67834.45   7172.75   78512.44   7112.54   83.697  4.4536 90.078  4.0993 -6.381012      6.053029  
1 1 1 20  -10 3  o 98.754  3.1944 94268.33   6084.14   94393.55   8572.94   94141.26   8635.94   98.769  4.5064 98.635  4.5459 0.1341705      6.400977  
1 1 1 20  -10 4  o 74.294  2.7928 53373.28   3999.99   49815.99   5691.56   56845.07   5622.73   71.708  4.1274 76.632  3.8113 -4.924202      5.617938  
1 1 1 20  -10 5  o 59.505  2.5642 34253.98   2939.81   34147.64   4190.42   34357.05   4125.38   59.354  3.6738 59.541  3.6046 -0.1866379     5.146829  
1 1 1 20  -10 6  o 89.987  3.0550 78280.77   5301.39   77475.09   7539.19   79068.77   7456.10   89.467  4.3768 90.389  4.2836 -0.9221344     6.124119  
1 1 1 20  -10 7  o 20.385  1.7491 4041.93    681.918   3937.61    807.568   4301.12    1272.95   20.083  2.1139 20.855  3.2679 -0.7721462     3.891994  
1 1 1 20  -10 8  o 32.664  1.4161 10321.60   891.187   9175.59    1260.48   11467.08   1260.18   30.752  2.1357 34.408  1.9039 -3.656347      2.861104  
1 1 1 20  -10 9  o 69.990  2.3289 47354.04   3143.49   45871.09   4449.16   48832.20   4441.97   68.842  3.3566 71.040  3.2464 -2.197479      4.669672  
1 1 1 20  -10 10 o 69.750  2.4669 47035.92   3317.78   40714.21   5122.40   51604.62   4354.65   64.804  4.1143 73.039  3.0942 -8.235359      5.147961  
1 1 1 20  -10 11 o 55.999  2.1695 30325.59   2341.77   30154.19   3853.28   30425.97   2948.81   55.766  3.5971 56.067  2.7316 -0.3006592     4.516717  
1 1 1 20  -10 12 o 79.029  2.7146 60378.34   4136.96   57071.04   6184.26   63057.03   5565.61   76.765  4.1874 80.731  3.5787 -3.966125      5.508281  
1 1 1 20  -10 13 o 26.839  3.1983 7054.35    1625.18   0.0000     0.0000    7054.35    1625.18   ?       ?      26.839  3.1983 0.000000       3.198332  
1 1 1 20  -10 14 o 51.532  2.4428 25699.52   2424.11   28367.16   3474.28   23168.82   3383.92   54.098  3.3418 48.850  3.6125 5.247608       4.921135  
1 1 1 20  -10 15 o 69.437  2.4498 46614.78   3279.95   49418.65   4347.17   42909.00   4997.67   71.470  3.1574 66.547  3.9059 4.922882       5.022486  
1 1 1 20  -9  0  o 107.142 3.4069 110957.00  7040.42   122972.10  9906.25   98694.18   10007.82  112.758 4.5586 100.968 5.1495 11.79083       6.877335  
1 1 1 20  -9  1  o 98.101  3.1891 93026.64   6033.79   97314.77   8622.00   88910.98   8446.82   100.290 4.4628 95.848  4.5765 4.442474       6.392279  
1 1 1 20  -9  2  o 106.540 3.3960 109716.10  6978.41   112505.20  9828.05   106880.10  9910.39   107.837 4.7307 105.094 4.8964 2.743294       6.808420  
1 1 1 20  -9  3  o 92.922  3.0009 83461.29   5378.05   85750.21   7613.81   81182.08   7597.62   94.143  4.1984 91.591  4.3074 2.552124       6.014984  
1 1 1 20  -9  4  o 90.986  3.0170 80025.84   5293.91   82233.21   7685.15   78032.57   7302.92   92.182  4.3290 89.796  4.2231 2.385559       6.047711  
1 1 1 20  -9  5  o 35.340  1.7288 12088.21   1176.32   11962.09   2239.45   12136.27   1382.40   35.037  3.3504 35.394  2.0310 -0.3569221     3.917926  
1 1 1 20  -9  6  o 51.625  2.4629 25793.62   2448.39   25463.52   3497.47   26110.86   3428.64   51.229  3.5573 51.887  3.4411 -0.6580315     4.949257  
1 1 1 20  -9  7  o 73.090  2.7629 51657.72   3892.84   54236.02   5549.26   49159.53   5462.38   74.846  3.8521 71.240  3.9862 3.605965       5.543355  
1 1 1 20  -9  8  o 88.108  3.0179 75048.60   5127.56   78260.68   7297.82   71916.84   7205.99   89.928  4.2138 86.192  4.3431 3.736588       6.051365  
1 1 1 20  -9  9  o 91.884  3.0934 81615.21   5481.35   76055.84   7792.88   87058.90   7711.36   88.632  4.5682 94.859  4.2200 -6.226791      6.219075  
1 1 1 20  -9  10 o 58.536  2.5457 33148.72   2870.96   35257.65   4092.29   31104.77   4028.76   60.323  3.5282 56.635  3.7038 3.688068       5.115275  
1 1 1 20  -9  11 o 35.671  3.3244 12393.27   2263.75   12393.27   2263.75   0.0000     0.0000    35.671  3.3244 ?       ?      0.000000       3.324400  
1 1 1 20  -9  12 o 48.793  3.4017 23100.22   3185.29   0.0000     0.0000    23100.22   3185.29   ?       ?      48.793  3.4017 0.000000       3.401676  
1 1 1 20  -9  13 f 18.662  1.8135 3394.72    645.367   5444.97    1281.76   2698.44    746.958   23.572  2.8751 16.544  2.4086 7.028002       3.750656  
1 1 1 20  -9  14 o 7.8811  2.5087 586.624    429.751   375.565    640.371   759.569    579.673   7.7938  3.0063 9.0202  2.9178 -1.226410      4.189439  
1 1 1 20  -8  0  o 64.700  2.3737 40474.97   2960.89   40724.73   4680.91   40308.38   3822.85   64.834  3.7546 64.536  3.0761 0.2974701      4.853799  
1 1 1 20  -8  1  o 101.970 3.2732 100506.40  6437.46   105653.80  9108.61   95369.48   9099.29   104.505 4.5239 99.267  4.7604 5.237511       6.567112  
1 1 1 20  -8  2  o 40.174  1.7817 15614.83   1378.86   15400.29   2564.86   15702.04   1635.27   39.794  3.3691 40.270  2.1101 -0.4764709     3.975349  
1 1 1 20  -8  3  o 20.298  2.2792 4028.54    878.029   4054.63    1250.08   4003.15    1233.53   20.228  3.3147 20.100  3.2916 0.1285553      4.671404  
1 1 1 20  -8  4  o 25.049  2.2774 6108.74    1089.67   6396.21    1571.52   5842.55    1512.23   25.530  3.2618 24.377  3.2967 1.153078       4.637629  
1 1 1 20  -8  5  o 84.170  2.9573 68494.02   4799.59   69400.09   6835.18   67612.71   6741.09   84.674  4.1930 83.574  4.1900 1.100052       5.927708  
1 1 1 20  -8  6  f 66.696  2.6710 43022.31   3433.40   43123.35   4901.39   42924.96   4811.00   66.718  3.8200 66.568  3.7576 0.1505890      5.358337  
1 1 1 20  -8  7  o 95.550  3.1553 88253.47   5814.36   93542.49   8280.59   83109.70   8166.09   98.328  4.3716 92.661  4.5776 5.666748       6.329706  
1 1 1 20  -8  8  o 33.885  1.6475 11112.94   1074.86   8349.19    2060.32   12146.42   1259.90   29.166  3.7441 35.419  1.8483 -6.252651      4.175477  
1 1 1 20  -8  9  o 82.410  2.9208 65659.97   4641.04   69048.16   6613.43   62372.36   6514.52   84.464  4.0663 80.260  4.2178 4.204689       5.858708  
1 1 1 20  -8  10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 20  -8  11 o 39.031  2.3326 14763.02   1750.21   12772.87   2492.45   16698.90   2458.23   36.190  3.6145 41.471  3.0916 -5.280582      4.756362  
1 1 1 20  -8  12 o 28.185  2.2753 7720.64    1227.97   9181.54    1768.23   6359.76    1706.63   30.687  3.0229 25.415  3.5759 5.272720       4.682377  
1 1 1 20  -8  13 o 44.084  2.3717 18820.09   2011.75   18702.92   2890.99   18930.10   2801.23   43.876  3.4393 44.153  3.3092 -0.2772446     4.772858  
1 1 1 20  -8  14 o 23.365  1.7317 5300.46    775.843   7267.56    1545.27   4637.47    897.112   27.272  2.9826 21.808  2.1583 5.463310       3.681614  
1 1 1 20  -7  0  o 34.512  2.3040 11552.16   1526.79   12837.89   2165.35   10280.92   2153.12   36.329  3.1164 32.443  3.4914 3.886509       4.679985  
1 1 1 20  -7  1  o 102.278 3.2963 101114.70  6502.43   104078.90  9214.98   98175.02   9176.77   103.718 4.6121 100.721 4.7310 2.996155       6.607118  
1 1 1 20  -7  2  o 54.342  2.4984 28574.72   2614.94   28280.99   3722.19   28860.96   3674.45   54.000  3.5896 54.558  3.5060 -0.5587425     5.017696  
1 1 1 20  -7  3  o 32.878  2.2814 10488.05   1439.58   11151.77   2054.86   9848.30    2017.40   33.834  3.1822 31.761  3.3389 2.073492       4.612431  
1 1 1 20  -7  4  o 60.423  2.5764 35317.17   2999.47   35442.25   4278.37   35196.27   4206.33   60.472  3.6809 60.265  3.6310 0.2079620      5.170433  
1 1 1 20  -7  5  o 46.278  1.9396 20716.29   1729.63   19959.51   3052.20   21074.28   2099.23   45.329  3.5141 46.659  2.3371 -1.329903      4.220305  
1 1 1 20  -7  6  o 100.069 3.2534 96796.88   6278.93   93053.28   8939.06   100442.70  8821.59   98.053  4.7346 101.891 4.4942 -3.838501      6.527973  
1 1 1 20  -7  7  o 17.319  2.4111 2952.24    784.611   2235.96    1130.71   3617.45    1089.64   14.942  3.8834 19.118  3.0541 -4.175967      4.940440  
1 1 1 20  -7  8  o 76.576  2.8340 56700.27   4183.84   52590.30   5973.51   60657.92   5861.77   73.679  4.2157 79.165  3.8456 -5.485878      5.706253  
1 1 1 20  -7  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 20  -7  10 o 74.314  2.5697 53390.66   3682.39   57629.43   4926.18   48022.61   5543.70   77.183  3.3126 70.403  4.0950 6.780434       5.267143  
1 1 1 20  -7  11 o 78.096  2.8549 58970.86   4298.50   58465.75   6137.64   59457.11   6022.00   77.704  4.1046 78.368  3.9921 -0.6636429     5.725796  
1 1 1 20  -7  12 o 79.469  2.8635 61060.50   4387.40   69729.51   6273.53   52761.66   6138.13   84.892  3.8365 73.793  4.3261 11.09888       5.782271  
1 1 1 20  -7  13 o 50.827  2.4496 25003.34   2397.39   25103.47   3448.62   24909.70   3335.08   50.865  3.5327 50.675  3.4280 0.1904526      4.922515  
1 1 1 20  -7  14 f 22.567  1.6541 4944.07    715.875   4545.37    1411.19   5082.22    830.695   21.414  3.5357 22.863  1.8985 -1.449253      4.013155  
1 1 1 20  -6  0  o 100.662 3.2678 97945.59   6344.10   106135.50  8985.81   89806.14   8958.09   104.746 4.4523 96.318  4.8313 8.428246       6.569965  
1 1 1 20  -6  1  o 112.435 3.4955 122186.90  7580.67   131697.80  10742.32  112752.20  10699.19  116.688 4.7771 107.937 5.1476 8.751114       7.022698  
1 1 1 20  -6  2  o 144.196 4.3505 200957.00  12101.08  207122.80  18015.24  195887.70  16334.89  146.319 6.3909 142.306 5.9570 4.012726       8.736610  
1 1 1 20  -6  3  o 126.113 3.9137 153721.80  9520.32   145238.50  13081.13  163275.70  13882.06  122.517 5.5430 129.917 5.5457 -7.399712      7.840919  
1 1 1 20  -6  4  o 67.735  2.6867 44371.62   3507.55   46208.27   5009.83   42605.68   4912.44   69.074  3.7699 66.314  3.8525 2.760384       5.390140  
1 1 1 20  -6  5  o 73.290  2.7736 51940.40   3918.56   55678.05   5594.67   48341.05   5490.18   75.838  3.8324 70.640  4.0413 5.198586       5.569501  
1 1 1 20  -6  6  o 81.540  2.9131 64283.43   4579.87   66396.68   6536.55   62245.59   6418.87   82.821  4.0995 80.181  4.1595 2.640396       5.840166  
1 1 1 20  -6  7  o 41.434  3.4291 16691.08   2719.39   16691.08   2719.39   0.0000     0.0000    41.434  3.4291 ?       ?      0.000000       3.429142  
1 1 1 20  -6  8  o 31.272  3.2419 9544.39    1929.48   0.0000     0.0000    9544.39    1929.48   ?       ?      31.272  3.2419 0.000000       3.241881  
1 1 1 20  -6  9  o 58.304  2.5588 32887.69   2874.17   33866.19   4121.99   31961.76   4009.72   59.111  3.6283 57.418  3.6347 1.692913       5.135768  
1 1 1 20  -6  10 o 27.169  1.7675 7157.92    922.378   9945.96    1822.88   6198.41    1069.38   31.955  2.9886 25.239  2.2165 6.715515       3.720787  
1 1 1 20  -6  11 o 48.390  2.4340 22667.39   2267.28   24693.95   3260.39   20769.68   3155.03   50.458  3.3651 46.241  3.5604 4.216743       4.899004  
1 1 1 20  -6  12 o 53.339  2.4788 27531.46   2546.39   34183.92   3668.74   21347.71   3537.14   59.413  3.2094 46.853  3.9458 12.55916       5.086191  
1 1 1 20  -6  13 o 34.679  2.3040 11663.77   1534.28   13125.53   2224.95   10338.45   2118.57   36.732  3.1674 32.542  3.4223 4.190800       4.663065  
1 1 1 20  -5  0  o 40.781  2.3593 16113.01   1850.22   13461.67   2625.67   18728.08   2607.64   37.153  3.7089 43.931  3.0934 -6.777958      4.829611  
1 1 1 20  -5  1  o 43.347  3.4037 18255.00   2826.49   18255.00   2826.49   0.0000     0.0000    43.347  3.4037 ?       ?      0.000000       3.403746  
1 1 1 20  -5  2  o 35.332  2.3082 12105.52   1566.31   11204.14   2232.50   12979.33   2198.10   33.887  3.4598 36.528  3.1466 -2.640221      4.676718  
1 1 1 20  -5  3  o 61.699  2.5999 36824.12   3090.99   37548.93   4409.03   36123.60   4334.55   62.250  3.6840 61.052  3.6936 1.197712       5.216746  
1 1 1 20  -5  4  o 76.774  2.8354 56993.07   4196.80   56326.93   5983.48   57638.13   5888.03   76.267  4.0772 77.158  3.9648 -0.8909531     5.687108  
1 1 1 20  -5  5  o 29.563  2.3156 8490.88    1311.48   8465.99    1868.41   8515.05    1841.30   29.420  3.3480 29.513  3.2862 -0.9313202E-01 4.691297  
1 1 1 20  -5  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 20  -5  7  o 41.733  2.3866 16872.22   1915.46   16118.76   2747.68   17584.57   2671.65   40.704  3.5303 42.548  3.2766 -1.844135      4.816533  
1 1 1 20  -5  8  o 98.122  3.2171 93068.15   6087.97   93563.41   8691.65   92591.14   8530.00   98.329  4.5898 97.818  4.5277 0.5104523      6.447193  
1 1 1 20  -5  9  o 66.939  2.6855 43336.55   3464.64   43824.52   4969.19   42874.95   4833.12   67.259  3.8416 66.528  3.7773 0.7313919      5.387589  
1 1 1 20  -5  10 o 65.105  2.3834 40983.47   2991.62   37125.48   4752.96   43514.73   3849.92   61.877  3.9988 67.064  2.9800 -5.186794      4.987106  
1 1 1 20  -5  11 o 49.320  2.4450 23545.35   2321.50   27498.94   3347.63   19882.58   3222.15   53.265  3.2701 45.224  3.7222 8.040752       4.954676  
1 1 1 20  -5  12 o 90.673  3.0666 79478.54   5362.06   88227.31   7681.51   71164.20   7488.36   95.496  4.1752 85.728  4.5393 9.768349       6.167450  
1 1 1 20  -5  13 o 76.894  2.6921 57162.97   3991.59   60058.36   6058.73   54942.47   5305.83   78.764  3.9962 75.343  3.6575 3.421112       5.417239  
1 1 1 20  -4  0  o 139.369 4.0522 187716.09  10894.85  199872.41  15427.78  175623.00  15387.59  143.764 5.5673 134.732 5.9284 9.032288       8.132666  
1 1 1 20  -4  1  o 43.615  2.3863 18423.27   2002.33   21003.69   2847.45   15899.08   2816.26   46.530  3.1881 40.413  3.6477 6.116474       4.844502  
1 1 1 20  -4  2  o 66.532  2.6769 42811.63   3432.43   46676.34   4883.93   39039.65   4824.98   69.430  3.6553 63.462  3.9566 5.968506       5.386642  
1 1 1 20  -4  3  o 41.532  1.8098 16687.19   1448.06   16210.69   2680.54   16883.54   1720.74   40.829  3.4313 41.760  2.1408 -0.9307747     4.044320  
1 1 1 20  -4  4  o 64.070  2.6491 39705.29   3270.74   35212.86   4662.42   44058.28   4589.49   60.253  4.0300 67.456  3.5354 -7.202236      5.360940  
1 1 1 20  -4  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 20  -4  6  o 55.787  2.5372 30113.57   2726.34   29766.76   3905.13   30443.34   3807.97   55.401  3.6707 56.038  3.5367 -0.6374245     5.097291  
1 1 1 20  -4  7  o 55.717  2.5258 30037.93   2710.71   34622.89   3891.71   25717.26   3777.88   59.784  3.3845 51.465  3.8285 8.319016       5.110031  
1 1 1 20  -4  8  o 76.319  2.8371 56319.74   4174.19   54636.77   5981.63   57917.26   5827.78   75.108  4.1399 77.348  3.9142 -2.240341      5.697311  
1 1 1 20  -4  9  o 76.830  2.8531 57076.92   4225.98   52284.93   6056.36   61624.09   5899.62   73.460  4.2877 79.795  3.8397 -6.334717      5.755661  
1 1 1 20  -4  10 o 102.721 3.3154 101993.10  6568.36   106071.50  9353.74   98025.63   9225.71   104.707 4.6372 100.643 4.7601 4.063316       6.645509  
1 1 1 20  -4  11 o 64.374  2.6455 40082.49   3281.87   44156.82   4725.77   36287.09   4561.14   67.526  3.6373 61.179  3.8805 6.346554       5.318636  
1 1 1 20  -4  12 o 83.449  2.9505 67325.70   4747.46   70410.58   6820.18   64425.85   6612.47   85.291  4.1531 81.574  4.2117 3.717247       5.914910  
1 1 1 20  -3  0  o 54.651  2.5102 28900.52   2642.29   32240.47   3753.63   25619.95   3720.12   57.684  3.3844 51.371  3.7762 6.312775       5.070862  
1 1 1 20  -3  1  o 78.421  2.7406 59455.32   4144.18   68626.42   6224.48   52153.16   5554.15   84.216  3.8373 73.387  3.9333 10.82944       5.495049  
1 1 1 20  -3  2  o 14.021  2.4132 1952.38    629.862   1890.76    905.864   2010.06    876.386   13.725  3.4280 14.145  3.2731 -0.4202833     4.739634  
1 1 1 20  -3  3  o 124.151 5.3182 149106.41  12721.50  149106.41  12721.50  0.0000     0.0000    124.151 5.3182 ?       ?      0.000000       5.318215  
1 1 1 20  -3  4  o 107.112 4.7794 111004.80  9861.58   0.0000     0.0000    111004.80  9861.58   ?       ?      107.112 4.7794 0.000000       4.779393  
1 1 1 20  -3  5  o 112.702 3.4975 122766.10  7603.04   130682.50  10829.79  115072.30  10676.51  116.234 4.8351 109.047 5.0837 7.186958       7.015880  
1 1 1 20  -3  6  o 29.967  2.3483 8724.39    1348.16   8464.76    1943.18   8965.35    1871.99   29.402  3.4903 30.297  3.2502 -0.8954315     4.769255  
1 1 1 20  -3  7  o 9.1087  2.7917 800.481    537.482   547.230    763.848   1048.84    756.434   8.8150  3.3109 10.516  3.3260 -1.701061      4.692988  
1 1 1 20  -3  8  o 37.168  2.3507 13392.92   1678.66   12272.67   2427.32   14419.85   2324.03   35.469  3.5931 38.515  3.1520 -3.045803      4.779732  
1 1 1 20  -3  9  o 79.241  2.8868 60712.55   4410.37   61194.30   6325.78   60256.87   6152.25   79.500  4.1344 78.892  4.0516 0.6086426      5.788678  
1 1 1 20  -3  10 o 110.455 3.4380 117920.60  7324.82   136066.30  10465.98  100499.40  10254.97  118.618 4.5773 101.885 5.2294 16.73339       6.949707  
1 1 1 20  -3  11 o 58.795  2.5812 33444.30   2923.70   32005.49   4219.02   34773.63   4055.32   57.445  3.8248 59.907  3.5208 -2.461887      5.198565  
1 1 1 20  -2  0  o 44.814  2.3936 19447.29   2064.03   24518.14   2937.08   14499.58   2901.20   50.298  3.0378 38.548  3.9530 11.74991       4.985467  
1 1 1 20  -2  1  o 15.801  2.6209 2475.45    771.768   1955.93    1025.10   3155.24    1172.60   13.990  3.7273 17.763  3.5426 -3.772499      5.142239  
1 1 1 20  -2  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 20  -2  3  o 25.227  2.3585 6199.04    1135.72   5693.72    1614.00   6694.64    1598.40   24.019  3.5895 26.131  3.2365 -2.112562      4.833140  
1 1 1 20  -2  4  o 83.336  2.8457 67138.01   4573.06   69040.04   6784.33   65554.17   6190.90   84.454  4.1726 82.302  3.9062 2.151947       5.715643  
1 1 1 20  -2  5  o 101.248 3.2841 99090.14   6412.97   99305.13   9146.41   98882.23   8994.13   101.303 4.6879 101.090 4.6193 0.2132263      6.581335  
1 1 1 20  -2  6  f 89.914  3.0696 78156.20   5322.32   82902.73   7608.70   73608.45   7447.69   92.560  4.2680 87.197  4.4373 5.362839       6.156770  
1 1 1 20  -2  7  o 42.859  2.4077 17792.83   1984.82   17244.41   2864.05   18299.60   2753.14   42.110  3.5550 43.407  3.3092 -1.297581      4.856837  
1 1 1 20  -2  8  o 36.543  2.3519 12948.16   1651.00   12860.23   2399.48   13027.22   2275.21   36.330  3.4618 36.586  3.2541 -0.2563133     4.751103  
1 1 1 20  -2  9  o 39.291  2.3616 14960.95   1783.67   18087.40   2589.49   12138.37   2460.44   43.167  3.1274 35.265  3.6662 7.901779       4.818899  
1 1 1 20  -2  10 o 67.381  2.6964 43910.33   3501.61   47147.02   5043.07   40897.27   4865.74   69.775  3.7564 64.963  3.8963 4.811615       5.412169  
1 1 1 20  -2  11 o 83.980  2.9723 68185.54   4812.91   67845.73   6915.89   68504.67   6702.11   83.713  4.2922 84.127  4.1379 -0.4143295     5.961984  
1 1 1 20  -1  0  o 100.742 4.6498 98207.86   9021.91   98207.86   9021.91   0.0000     0.0000    100.742 4.6498 ?       ?      0.000000       4.649758  
1 1 1 20  -1  1  o 67.509  3.8470 44150.16   4994.69   0.0000     0.0000    44150.16   4994.69   ?       ?      67.509  3.8470 0.000000       3.846959  
1 1 1 20  -1  2  o 27.221  2.3537 7208.59    1225.21   6312.29    1730.35   8109.79    1735.08   25.308  3.6453 28.806  3.1713 -3.497976      4.831682  
1 1 1 20  -1  3  o 23.973  2.3660 5603.65    1081.14   5288.32    1533.79   5915.05    1524.19   23.136  3.5457 24.530  3.3012 -1.394032      4.844560  
1 1 1 20  -1  4  o 42.182  1.8942 17215.98   1539.17   16886.33   2772.48   17362.84   1850.53   41.674  3.4765 42.343  2.2713 -0.6698074     4.152718  
1 1 1 20  -1  5  o 23.796  2.3677 5521.82    1073.63   6096.12    1555.03   4998.70    1484.14   24.907  3.3151 22.481  3.5350 2.426277       4.846261  
1 1 1 20  -1  6  f 31.153  2.3484 9424.62    1402.47   7800.02    2028.22   10913.14   1941.42   28.163  3.8281 33.481  3.0355 -5.317411      4.885528  
1 1 1 20  -1  7  o 39.890  2.3892 15419.69   1832.09   13624.58   2646.82   17070.88   2538.50   37.379  3.7158 41.928  3.1583 -4.548649      4.876673  
1 1 1 20  -1  8  o 64.108  2.6515 39752.54   3275.64   40851.28   4722.44   38733.73   4547.44   64.933  3.7823 63.225  3.7411 1.708740       5.319894  
1 1 1 20  -1  9  o 42.947  2.3993 17866.01   1982.08   19707.88   2880.02   16208.61   2732.00   45.054  3.3336 40.821  3.4992 4.233162       4.832997  
1 1 1 20  -1  10 o 130.895 3.8635 165586.00  9755.79   179021.80  13923.37  152628.00  13673.58  136.058 5.3092 125.597 5.6518 10.46094       7.754375  
1 1 1 20  0   0  o 45.916  2.4441 20414.99   2159.41   20269.96   3055.13   20559.78   3052.60   45.684  3.4893 46.013  3.4606 -0.3294907     4.914340  
1 1 1 20  0   1  o 31.517  2.3736 9645.75    1434.08   10483.62   2017.96   8790.86    2038.37   32.791  3.2284 29.958  3.5949 2.833471       4.831784  
1 1 1 20  0   2  o 25.005  2.3774 6092.03    1134.23   6586.28    1611.10   5606.34    1597.09   25.909  3.2943 23.831  3.5808 2.077427       4.865697  
1 1 1 20  0   3  o 92.107  3.1178 82013.70   5537.84   77299.85   7871.26   86633.92   7792.69   89.355  4.5766 94.624  4.2754 -5.268639      6.262956  
1 1 1 20  0   4  o 79.741  2.7587 61473.32   4241.86   63174.29   6356.51   60107.70   5695.56   80.782  4.0878 78.809  3.7530 1.973534       5.549349  
1 1 1 20  0   5  o 59.214  2.5838 33921.23   2947.54   35191.62   4225.06   32716.72   4114.06   60.259  3.6477 58.091  3.6862 2.168026       5.185879  
1 1 1 20  0   6  o 87.278  3.0206 73642.09   5083.56   79458.03   7270.87   68080.17   7110.30   90.617  4.1659 83.852  4.4063 6.765526       6.063843  
1 1 1 20  0   7  o 19.465  1.8721 3692.50    695.088   1975.94    1245.48   4468.98    837.674   14.222  4.2262 21.415  2.0505 -7.193345      4.697386  
1 1 1 20  0   8  o 11.205  2.7322 1260.94    585.818   976.624    881.161   1486.14    784.228   10.531  3.6027 12.198  3.2647 -1.666823      4.861878  
1 1 1 20  0   9  o 76.458  2.8388 56524.85   4184.33   61243.65   6021.49   52118.41   5818.79   79.543  3.9321 73.352  4.1243 6.191048       5.698304  
1 1 1 20  1   0  o 58.275  2.5822 32855.82   2898.80   30231.42   4105.37   35465.32   4093.70   55.822  3.8314 60.502  3.5188 -4.679428      5.202065  
1 1 1 20  1   1  o 74.123  2.8153 53128.39   4022.69   54006.34   5693.63   52253.33   5684.27   74.681  3.9619 73.453  4.0225 1.228821       5.646009  
1 1 1 20  1   2  o 85.733  3.0075 71061.33   4971.72   67489.15   7049.23   74596.92   7013.05   83.487  4.3875 87.796  4.1479 -4.309479      6.037860  
1 1 1 20  1   3  o 78.265  2.8758 59227.62   4339.31   61182.45   6180.87   57327.66   6093.48   79.498  4.0392 76.942  4.1158 2.555855       5.766707  
1 1 1 20  1   4  o 28.199  2.3574 7732.06    1272.04   8587.66    1846.43   6959.16    1754.94   29.641  3.2804 26.618  3.4986 3.023600       4.796003  
1 1 1 20  1   5  f 48.258  2.4547 22545.87   2280.15   23078.18   3275.71   22045.52   3175.85   48.762  3.5018 47.655  3.4747 1.107220       4.933176  
1 1 1 20  1   6  o 21.100  2.3951 4354.15    958.690   4162.05    1388.81   4529.02    1325.03   20.454  3.6498 21.406  3.3121 -0.9524651     4.928593  
1 1 1 20  1   7  o 47.671  2.4438 22000.96   2242.29   22138.57   3235.44   21873.79   3110.41   47.752  3.5335 47.472  3.4155 0.2793655      4.914411  
1 1 1 20  1   8  o 70.755  2.7440 48412.93   3742.29   51921.63   5383.33   45131.68   5205.92   73.229  3.8198 68.251  3.9667 4.978256       5.506905  
1 1 1 20  2   0  o 31.936  2.3708 9902.26    1451.72   9064.06    2045.89   10752.30   2060.28   30.432  3.5476 33.211  3.2541 -2.778479      4.813969  
1 1 1 20  2   1  o 24.903  2.4176 6044.83    1148.10   5866.44    1611.10   6228.88    1636.52   24.397  3.5212 25.163  3.4592 -0.7653046     4.936035  
1 1 1 20  2   2  o 39.912  2.3901 15436.78   1833.82   16172.03   2603.63   14712.97   2583.31   40.788  3.3344 38.879  3.4772 1.908875       4.817586  
1 1 1 20  2   3  o 40.111  2.3819 15590.42   1836.75   16780.99   2618.82   14437.75   2576.80   41.558  3.2899 38.509  3.5032 3.048958       4.805805  
1 1 1 20  2   4  o 44.058  2.4050 18799.19   2038.56   21745.02   2919.82   15997.58   2847.45   47.346  3.2124 40.537  3.6773 6.809303       4.882778  
1 1 1 20  2   5  o 93.293  3.1270 84136.91   5625.99   90095.00   8018.82   78360.95   7895.33   96.498  4.3138 89.969  4.5590 6.528648       6.276401  
1 1 1 20  2   6  o 20.307  2.4477 4039.65    940.572   6357.80    1385.07   2055.78    1281.32   25.500  2.8619 14.492  4.2816 11.00758       5.149990  
1 1 1 20  2   7  o 38.403  2.3618 14294.15   1743.13   14659.11   2523.00   13960.84   2411.13   38.814  3.4001 37.878  3.3300 0.9367485      4.759194  
1 1 1 20  3   0  o 26.390  2.3828 6779.64    1201.34   5940.71    1682.19   7652.87    1716.23   24.535  3.6623 27.965  3.2375 -3.430700      4.888108  
1 1 1 20  3   1  o 27.288  2.3835 7244.89    1243.45   7192.29    1741.85   7299.56    1775.64   27.079  3.4060 27.278  3.4475 -0.1991558     4.846247  
1 1 1 20  3   2  o 16.980  2.5692 2847.03    816.188   3333.30    1160.38   2370.88    1148.24   18.285  3.4115 15.372  3.8709 2.913290       5.159650  
1 1 1 20  3   3  o 61.700  2.6156 36825.52   3109.59   39702.87   4423.45   34014.39   4372.25   64.022  3.5921 59.227  3.8433 4.795002       5.260644  
1 1 1 20  3   4  o 56.787  2.5454 31200.79   2784.37   34354.58   3974.89   28162.33   3901.53   59.546  3.4716 53.873  3.7739 5.673386       5.127782  
1 1 1 20  3   5  o 76.738  2.8414 56939.42   4203.54   57224.62   5993.90   56663.39   5896.72   76.876  4.0516 76.499  4.0053 0.3765259      5.697207  
1 1 1 20  3   6  o 69.467  2.7296 46668.72   3654.77   49010.39   5241.49   44452.89   5098.71   71.140  3.8292 67.737  3.9143 3.403305       5.475863  
1 1 1 20  4   0  o 27.155  2.3784 7175.00    1234.68   7929.57    1732.29   6395.86    1760.26   28.477  3.2055 25.473  3.6851 3.003551       4.884219  
1 1 1 20  4   1  o 11.832  2.9410 1405.44    669.118   546.735    918.844   2374.94    976.320   9.3573  3.6033 15.383  3.3789 -6.025970      4.939755  
1 1 1 20  4   2  o 19.471  2.5347 3722.68    930.503   4026.29    1353.52   3450.61    1281.31   20.114  3.6175 18.576  3.7017 1.537695       5.175832  
1 1 1 20  4   3  o 104.831 3.3434 106224.40  6760.05   115685.70  9581.83   96848.27   9538.63   109.362 4.5468 100.026 4.9533 9.335335       6.723708  
1 1 1 20  4   4  o 12.394  2.7566 1542.03    642.739   2405.38    937.143   775.221    883.194   15.494  3.2364 9.9025  3.5877 5.591860       4.831778  
1 1 1 20  4   5  o 38.992  2.3555 14734.53   1765.45   16041.90   2526.33   13486.71   2468.12   40.630  3.2467 37.211  3.4747 3.419216       4.755486  
1 1 1 20  5   0  o 17.304  2.6284 2957.34    850.785   2088.66    1180.94   3894.73    1226.75   14.507  4.0573 19.815  3.3233 -5.307518      5.244672  
1 1 1 20  5   1  o 44.791  2.4290 19429.64   2093.25   20055.69   2933.62   18780.30   2987.72   45.450  3.3662 43.958  3.5496 1.491482       4.891892  
1 1 1 20  5   2  o 21.670  2.4143 4590.52    993.227   5413.28    1408.63   3777.05    1400.67   23.462  3.1916 19.435  3.8679 4.026625       5.014621  
1 1 1 20  5   3  o 32.512  2.3293 10258.95   1452.82   10996.20   2065.08   9536.47    2044.27   33.592  3.2228 31.237  3.4460 2.354828       4.718144  
1 1 1 20  5   4  o 40.976  2.3963 16267.99   1888.02   15671.04   2646.60   16886.60   2694.16   40.138  3.4477 41.682  3.3758 -1.544563      4.825181  
1 1 1 20  6   0  o 30.034  2.4049 8765.83    1383.22   0.0000     0.0000    8765.83    1383.22   ?       ?      30.034  2.4049 0.000000       2.404879  
1 1 1 20  6   1  o 27.463  3.4311 7396.32    1780.14   0.0000     0.0000    7396.32    1780.14   ?       ?      27.463  3.4311 0.000000       3.431063  
1 1 1 20  6   2  o 71.496  2.7492 49431.95   3788.90   46734.99   5336.25   52173.97   5380.64   69.455  3.9952 73.408  3.8084 -3.952942      5.519596  
1 1 1 20  6   3  o 40.812  2.3991 16138.66   1882.56   16173.72   2634.74   16102.08   2690.85   40.787  3.3751 40.689  3.4571 0.9793091E-01  4.831414  
1 1 1 20  7   0  f 44.414  2.4579 19106.28   2100.01   0.0000     0.0000    19106.28   2100.01   ?       ?      44.414  2.4579 0.000000       2.457903  
1 1 1 20  7   1  o 55.156  2.5881 29440.44   2749.07   0.0000     0.0000    29440.44   2749.07   ?       ?      55.156  2.5881 0.000000       2.588055  
1 1 1 20  8   0  o 19.816  2.9499 3874.95    1094.54   0.0000     0.0000    3874.95    1094.54   ?       ?      19.816  2.9499 0.000000       2.949895  
1 1 1 21  -24 2  o 30.363  2.3890 8956.96    1389.53   10642.19   1994.80   7368.50    1936.68   33.047  3.1642 27.368  3.7639 5.679516       4.917222  
1 1 1 21  -24 3  o 19.923  2.5596 3895.74    962.061   3299.77    1368.26   4478.48    1352.99   18.131  4.0138 21.270  3.4089 -3.139091      5.266042  
1 1 1 21  -23 0  o 13.052  2.8955 1710.09    710.734   1535.50    1013.38   1879.11    997.083   12.592  3.8281 13.719  3.6854 -1.126581      5.313834  
1 1 1 21  -23 1  f 59.309  2.6122 34031.10   2984.55   31195.04   4265.54   36751.21   4177.44   56.703  3.9194 61.592  3.5267 -4.888882      5.272517  
1 1 1 21  -23 2  o 51.052  2.1319 25210.19   2097.24   24469.93   2631.25   26499.62   3472.74   50.267  2.7207 52.272  3.4596 -2.005402      4.401201  
1 1 1 21  -23 3  o 13.268  2.8720 1765.93    714.516   2500.91    1023.36   1066.84    998.068   15.787  3.4530 11.089  3.8327 4.698334       5.158736  
1 1 1 21  -23 4  o 30.530  1.9052 9035.10    1117.69   9377.47    2038.37   8887.91    1336.53   30.970  3.4676 30.251  2.3051 0.7185535      4.163843  
1 1 1 21  -23 5  o 41.190  3.5075 16501.62   2763.58   16501.62   2763.58   0.0000     0.0000    41.190  3.5075 ?       ?      0.000000       3.507474  
1 1 1 21  -23 6  o 51.740  3.5179 25969.38   3494.28   0.0000     0.0000    25969.38   3494.28   ?       ?      51.740  3.5179 0.000000       3.517948  
1 1 1 21  -23 7  o 23.078  2.3649 5196.68    1039.10   4562.09    1483.72   5807.51    1455.69   21.428  3.7203 24.318  3.1754 -2.890139      4.891191  
1 1 1 21  -22 0  o 39.292  2.3976 14963.23   1810.69   13391.12   2601.93   16439.50   2521.38   37.057  3.6845 41.137  3.1989 -4.080070      4.879391  
1 1 1 21  -22 1  o 20.467  2.0947 4087.10    816.250   5002.33    1420.11   3635.55    997.485   22.513  3.3699 19.207  2.7691 3.305992       4.361664  
1 1 1 21  -22 2  o 9.4015  2.9389 844.168    592.302   944.482    843.156   746.437    832.235   10.335  3.5244 9.6628  3.4851 0.6718216      4.956572  
1 1 1 21  -22 3  o 22.162  3.6104 4865.64    1492.09   4865.64    1492.09   0.0000     0.0000    22.162  3.6104 ?       ?      0.000000       3.610359  
1 1 1 21  -22 4  o 45.905  3.4447 20462.57   3031.56   0.0000     0.0000    20462.57   3031.56   ?       ?      45.905  3.4447 0.000000       3.444731  
1 1 1 21  -22 5  o 76.587  2.8462 56716.79   4202.40   56947.79   6001.56   56494.57   5886.31   76.688  4.0669 76.385  4.0043 0.3033218      5.707345  
1 1 1 21  -22 6  o 59.134  2.2350 33814.16   2547.83   29333.19   4124.69   36578.73   3239.81   54.977  3.9104 61.487  2.7352 -6.509888      4.772081  
1 1 1 21  -22 7  o 21.513  2.3784 4523.71    971.692   4393.43    1385.53   4649.80    1363.10   21.045  3.5343 21.689  3.3632 -0.6440296     4.878772  
1 1 1 21  -22 8  o 33.851  2.3343 11117.08   1516.63   10548.39   2175.20   11655.09   2115.72   32.868  3.4796 34.594  3.2032 -1.726280      4.729527  
1 1 1 21  -22 9  o 46.299  2.4192 20755.19   2155.57   21222.21   3092.75   20314.00   3005.98   46.754  3.4496 45.738  3.4280 1.015297       4.863242  
1 1 1 21  -21 0  o 59.645  2.2798 34402.04   2621.24   33228.17   4260.38   35117.07   3325.07   58.539  3.7889 60.238  2.8665 -1.698624      4.751053  
1 1 1 21  -21 1  o 73.175  2.7963 51778.97   3944.40   53724.09   5633.20   49907.97   5524.82   74.487  3.9299 71.781  4.0013 2.705788       5.608432  
1 1 1 21  -21 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 21  -21 3  o 88.562  3.0504 75824.41   5209.42   78174.55   7421.96   73542.30   7313.69   89.875  4.2885 87.162  4.3587 2.713188       6.114717  
1 1 1 21  -21 4  o 72.113  2.5627 50277.99   3563.23   48643.30   5469.17   51483.61   4696.88   70.863  4.0129 72.942  3.3432 -2.079720      5.223002  
1 1 1 21  -21 5  f 22.799  2.3327 5071.81    1012.64   5093.59    1449.14   5051.02    1415.62   22.716  3.4084 22.628  3.3396 0.8751297E-01  4.771831  
1 1 1 21  -21 6  o 51.119  2.4723 25291.85   2433.46   24365.96   3468.97   26188.91   3414.54   50.104  3.6093 51.966  3.4214 -1.862537      4.973239  
1 1 1 21  -21 7  o 38.288  1.8213 14187.51   1342.82   12846.71   2435.49   14773.12   1609.58   36.305  3.5177 39.056  2.1422 -2.750607      4.118661  
1 1 1 21  -21 8  o 41.233  2.3743 16471.08   1882.61   16576.13   2695.52   16371.04   2630.48   41.292  3.4106 41.039  3.3481 0.2528381      4.779334  
1 1 1 21  -21 9  o 51.004  2.4647 25178.16   2420.53   26521.00   3466.46   23900.39   3381.43   52.294  3.4518 49.624  3.5519 2.669762       4.952832  
1 1 1 21  -21 10 o 22.704  2.1834 5023.39    945.526   0.0000     0.0000    5023.39    945.526   ?       ?      22.704  2.1834 0.000000       2.183362  
1 1 1 21  -20 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 21  -20 1  o 29.891  3.2706 8730.63    1857.18   0.0000     0.0000    8730.63    1857.18   ?       ?      29.891  3.2706 0.000000       3.270584  
1 1 1 21  -20 2  o 28.321  1.7773 7775.56    967.176   10537.09   1893.20   6800.32    1125.07   32.896  3.0135 26.444  2.2236 6.451735       3.745044  
1 1 1 21  -20 3  o 23.670  2.3317 5462.46    1052.02   4890.96    1505.81   6007.40    1470.39   22.218  3.6351 24.744  3.1483 -2.525902      4.808895  
1 1 1 21  -20 4  o 66.336  2.6788 42560.13   3424.70   41220.71   4877.37   43862.72   4809.85   65.221  3.8900 67.296  3.7154 -2.074753      5.379211  
1 1 1 21  -20 5  o 43.258  1.8780 18102.92   1565.12   16642.40   2796.80   18768.85   1888.53   41.365  3.5349 44.032  2.2281 -2.666985      4.178564  
1 1 1 21  -20 6  o 17.850  1.9097 3111.71    648.081   2734.67    777.529   3969.82    1173.00   16.645  2.4957 20.036  3.1340 -3.391756      4.006347  
1 1 1 21  -20 7  o 64.539  2.6449 40287.34   3289.59   39635.15   4685.88   40921.11   4619.21   63.954  3.8112 64.994  3.6954 -1.039539      5.308605  
1 1 1 21  -20 8  o 59.547  2.5777 34303.40   2957.25   31509.46   4216.91   37007.18   4148.31   56.994  3.8539 61.809  3.4895 -4.814945      5.198895  
1 1 1 21  -20 9  o 65.688  2.6606 41732.92   3368.20   39687.19   4808.00   43704.37   4719.92   63.991  3.9093 67.177  3.6519 -3.186543      5.349657  
1 1 1 21  -20 10 o 58.594  2.2534 33200.27   2545.14   33199.15   4124.05   33200.96   3234.60   58.521  3.6675 58.567  2.8685 -0.4619980E-01 4.656074  
1 1 1 21  -20 11 o 43.910  3.3502 18726.23   2819.53   0.0000     0.0000    18726.23   2819.53   ?       ?      43.910  3.3502 0.000000       3.350217  
1 1 1 21  -19 0  o 10.149  2.6624 1030.76    528.198   747.681    756.571   1299.93    737.755   9.4449  3.3320 11.447  3.2088 -2.002560      4.625873  
1 1 1 21  -19 1  f 80.930  2.9114 63325.27   4542.89   66163.45   6473.94   60571.96   6376.40   82.677  4.0671 79.091  4.1896 3.585854       5.839024  
1 1 1 21  -19 2  o 72.544  2.5934 50880.82   3627.38   47322.52   4827.60   55494.56   5497.14   69.914  3.5875 75.716  3.7713 -5.802124      5.205071  
1 1 1 21  -19 3  o 39.909  1.7777 15409.79   1366.68   12493.08   2511.93   16636.23   1628.86   35.780  3.6881 41.457  2.0408 -5.677429      4.215026  
1 1 1 21  -19 4  o 47.058  1.9701 21420.49   1786.49   21673.15   2197.64   20928.22   3067.53   47.315  2.4131 46.427  3.4458 0.8875160      4.206726  
1 1 1 21  -19 5  o 41.863  2.3723 16976.31   1910.03   16529.68   2722.31   17409.35   2680.56   41.230  3.4506 42.332  3.3050 -1.101963      4.778039  
1 1 1 21  -19 6  o 44.317  2.3929 19019.78   2040.38   18268.31   2906.72   19749.72   2864.81   43.355  3.5014 45.104  3.3120 -1.748936      4.819685  
1 1 1 21  -19 7  o 55.091  2.1587 29350.98   2292.22   29131.12   2897.66   29718.64   3747.06   54.858  2.7439 55.365  3.5228 -0.5077400     4.465263  
1 1 1 21  -19 8  o 43.613  1.9426 18403.43   1632.11   18842.96   2870.16   18193.38   1984.14   44.044  3.4007 43.341  2.3796 0.7022858      4.150575  
1 1 1 21  -19 9  o 29.618  2.3216 8522.41    1317.31   7780.77    1881.99   9234.77    1844.47   28.165  3.5378 30.765  3.1489 -2.599115      4.736211  
1 1 1 21  -19 10 o 20.138  1.9273 3951.91    740.422   4907.30    1340.14   3532.13    888.314   22.317  3.2010 18.964  2.4853 3.352655       4.052558  
1 1 1 21  -19 11 o 36.742  1.8040 13066.52   1276.11   13250.86   1538.43   12659.93   2284.81   36.981  2.1636 36.057  3.3184 0.9245796      3.961427  
1 1 1 21  -19 12 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 21  -18 0  o 66.615  2.6851 42919.16   3447.23   41694.79   4909.99   44109.36   4840.98   65.596  3.8934 67.484  3.7290 -1.888420      5.391115  
1 1 1 21  -18 1  o 53.882  2.5099 28095.40   2604.54   26205.65   3718.49   29915.41   3649.23   51.961  3.7304 55.556  3.4178 -3.594082      5.059395  
1 1 1 21  -18 2  o 48.588  2.0191 22835.70   1890.48   23078.65   3270.31   22713.76   2316.81   48.763  3.4959 48.437  2.4851 0.3265762      4.289167  
1 1 1 21  -18 3  o 94.158  3.1425 85703.75   5706.37   85838.16   8114.77   85572.28   8026.00   94.178  4.4745 94.034  4.4321 0.1442871      6.297945  
1 1 1 21  -18 4  o 16.268  1.9641 2592.58    604.558   3087.65    1092.47   2374.05    725.825   17.591  3.3378 15.482  2.5138 2.109600       4.178531  
1 1 1 21  -18 5  o 42.423  2.3760 17433.01   1938.81   16672.57   2762.42   18171.23   2721.80   41.406  3.4869 43.256  3.2827 -1.849545      4.789061  
1 1 1 21  -18 6  o 18.214  1.8566 3236.72    643.948   3717.03    1192.32   3038.92    765.135   19.349  3.3098 17.590  2.3080 1.758871       4.035043  
1 1 1 21  -18 7  o 44.808  2.3941 19442.06   2064.13   17515.16   2938.29   21319.48   2900.31   42.436  3.6199 46.877  3.2233 -4.441628      4.846986  
1 1 1 21  -18 8  o 45.193  1.9518 19758.58   1699.49   20340.36   2983.58   19479.15   2067.74   45.770  3.3997 44.850  2.3960 0.9200058      4.159115  
1 1 1 21  -18 9  o 104.142 3.3238 104831.30  6676.25   102366.40  9483.88   107252.80  9399.95   102.851 4.7879 105.289 4.6342 -2.438248      6.663302  
1 1 1 21  -18 10 o 35.612  1.8082 12277.27   1239.46   12515.78   2280.50   12177.27   1476.60   35.848  3.3323 35.446  2.1675 0.4018593      3.975158  
1 1 1 21  -18 11 o 27.206  2.3097 7198.68    1202.09   7789.23    1721.97   6637.31    1678.89   28.219  3.2171 25.993  3.4280 2.225883       4.701167  
1 1 1 21  -18 12 o 43.171  3.3345 18103.59   2758.48   0.0000     0.0000    18103.59   2758.48   ?       ?      43.171  3.3345 0.000000       3.334458  
1 1 1 21  -17 0  o 72.685  2.7798 51088.49   3894.84   46682.69   5539.93   55394.56   5476.87   69.407  4.1520 75.648  3.7607 -6.241196      5.601996  
1 1 1 21  -17 1  o 63.130  2.3555 38537.23   2866.72   37481.87   3710.42   40100.18   4515.38   62.226  3.0973 64.339  3.6490 -2.113018      4.786289  
1 1 1 21  -17 2  o 67.449  2.6869 43998.87   3492.92   49240.27   4980.65   38926.23   4899.81   71.318  3.6282 63.365  4.0249 7.953346       5.418786  
1 1 1 21  -17 3  o 36.868  1.7276 13153.79   1226.66   14070.38   1464.78   11001.81   2244.41   38.120  1.9966 33.571  3.5138 4.549313       4.041478  
1 1 1 21  -17 4  o 67.081  2.6803 43520.81   3465.25   43646.20   4933.93   43398.75   4867.94   67.123  3.8220 66.934  3.7813 0.1888580      5.376410  
1 1 1 21  -17 5  o 96.980  3.1907 90913.90   5967.70   88302.24   8474.02   93483.55   8405.60   95.517  4.6075 98.294  4.4395 -2.776451      6.398281  
1 1 1 21  -17 6  o 62.846  2.1301 38181.17   2581.47   37780.53   3654.49   38580.17   3647.02   62.477  3.0379 63.138  2.9996 -0.6610985     4.269256  
1 1 1 21  -17 7  o 29.498  2.2936 8452.67    1296.33   9230.28    1847.20   7698.06    1819.68   30.756  3.1546 28.026  3.4337 2.730570       4.662808  
1 1 1 21  -17 8  o 84.430  2.8605 68911.75   4657.42   71771.24   6851.25   66455.06   6350.40   86.114  4.1317 82.864  3.9800 3.250854       5.736849  
1 1 1 21  -17 9  o 66.488  2.6653 42755.01   3415.43   42558.47   4862.34   42946.43   4798.59   66.279  3.8149 66.585  3.7468 -0.3062668     5.347135  
1 1 1 21  -17 10 o 38.314  2.3442 14227.53   1726.19   12506.19   2463.22   15888.67   2419.77   35.807  3.6114 40.444  3.1222 -4.637207      4.773947  
1 1 1 21  -17 11 o 74.456  2.7814 53605.11   3992.42   56604.93   5691.19   50698.45   5602.12   76.467  3.8664 72.348  4.0254 4.118813       5.581532  
1 1 1 21  -17 12 o 17.549  1.9668 3011.02    655.113   3282.10    811.189   2502.66    1110.86   18.286  2.3514 15.783  3.7079 2.503038       4.390623  
1 1 1 21  -17 13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 21  -16 0  o 99.384  3.2223 95474.83   6176.40   90517.57   8697.21   100518.60  8772.78   96.708  4.6706 101.931 4.4674 -5.223465      6.463176  
1 1 1 21  -16 1  o 37.510  2.3413 13638.99   1687.58   14195.96   2408.94   13102.20   2364.88   38.201  3.2976 36.681  3.3763 1.519688       4.719439  
1 1 1 21  -16 2  o 31.541  2.3122 9658.02    1398.64   7897.13    1999.17   11346.17   1957.45   28.353  3.7424 34.147  2.9987 -5.794706      4.795619  
1 1 1 21  -16 3  o 50.781  2.0818 24941.95   2037.23   26764.88   3466.50   23980.16   2517.94   52.536  3.4355 49.765  2.6293 2.771252       4.326208  
1 1 1 21  -16 4  o 110.777 3.4947 118612.30  7466.91   116147.80  10724.86  120930.70  10402.13  109.557 5.0829 111.806 4.8290 -2.249016      7.011021  
1 1 1 21  -16 5  o 134.525 3.9369 174895.70  10217.02  183752.41  14490.82  166140.50  14407.65  137.840 5.4544 131.047 5.7066 6.793686       7.894031  
1 1 1 21  -16 6  o 54.500  2.5001 28741.18   2624.35   28413.82   3733.75   29060.81   3689.44   54.127  3.5923 54.748  3.5080 -0.6209221     5.020992  
1 1 1 21  -16 7  o 56.884  2.5293 31306.60   2771.65   30766.76   3940.58   31835.16   3899.17   56.329  3.6419 57.309  3.5403 -0.9800835     5.079101  
1 1 1 21  -16 8  o 96.034  3.1382 89148.92   5812.35   88656.07   8322.33   89618.23   8121.16   95.713  4.5151 96.238  4.3811 -0.5253067     6.291270  
1 1 1 21  -16 9  o 49.514  3.4353 23787.09   3264.57   0.0000     0.0000    23787.09   3264.57   ?       ?      49.514  3.4353 0.000000       3.435336  
1 1 1 21  -16 10 o 72.594  2.7555 50959.74   3856.11   53057.68   5487.71   48913.52   5419.66   74.026  3.8519 71.062  3.9649 2.964127       5.527838  
1 1 1 21  -16 11 o 54.029  2.1529 28231.57   2241.84   29079.83   3710.22   27743.79   2813.53   54.764  3.5269 53.533  2.7305 1.231609       4.460299  
1 1 1 21  -16 12 o 28.999  2.3057 8171.72    1280.65   6383.43    1829.58   9889.57    1793.19   25.426  3.8461 31.867  2.9472 -6.441301      4.845456  
1 1 1 21  -16 13 o 30.525  3.2451 9098.70    1883.68   0.0000     0.0000    9098.70    1883.68   ?       ?      30.525  3.2451 0.000000       3.245088  
1 1 1 21  -15 0  o 92.585  3.0579 82862.12   5460.04   79087.23   7892.62   86326.80   7561.37   90.387  4.5360 94.461  4.1551 -4.073906      6.151445  
1 1 1 21  -15 1  f 21.916  2.3313 4690.58    971.616   5219.73    1388.71   4183.17    1359.89   23.029  3.2097 20.519  3.5608 2.509424       4.793904  
1 1 1 21  -15 2  o 99.373  3.2379 95454.51   6205.61   98604.04   8816.36   92361.93   8736.29   100.951 4.5338 97.691  4.6439 3.259399       6.490084  
1 1 1 21  -15 3  o 72.046  2.7596 50193.95   3832.45   48126.25   5454.80   52209.57   5385.67   70.483  4.0241 73.433  3.8107 -2.949982      5.542139  
1 1 1 21  -15 4  o 85.176  2.9743 70139.77   4885.01   70385.92   6946.85   69898.98   6870.67   85.272  4.2316 84.978  4.1996 0.2946167      5.961846  
1 1 1 21  -15 5  o 138.324 4.0201 184909.41  10727.59  186762.59  15213.44  183076.59  15129.11  138.958 5.6811 137.576 5.7067 1.381439       8.052400  
1 1 1 21  -15 6  o 9.5812  2.5544 917.307    481.261   1067.89    648.025   732.118    718.653   10.422  3.0356 9.2818  3.2496 1.140493       4.446872  
1 1 1 21  -15 7  o 105.775 3.3554 108143.90  6845.45   101332.80  9709.87   114874.50  9652.24   102.323 4.9282 108.975 4.5967 -6.652061      6.739238  
1 1 1 21  -15 8  o 73.899  2.7760 52807.31   3954.75   56629.56   5618.63   49054.39   5567.45   76.486  3.8159 71.159  4.0683 5.326881       5.577778  
1 1 1 21  -15 9  o 36.397  1.7383 12820.69   1218.30   11536.34   2273.10   13338.32   1443.08   34.390  3.4700 37.111  2.0211 -2.721241      4.015697  
1 1 1 21  -15 10 o 66.296  2.6581 42508.55   3396.37   42704.59   4834.39   42317.50   4772.59   66.395  3.7860 66.094  3.7545 0.3007813      5.332011  
1 1 1 21  -15 11 o 71.428  2.5288 49326.61   3482.83   49986.04   4632.96   48469.65   5281.45   71.871  3.3471 70.743  3.8807 1.128189       5.124723  
1 1 1 21  -15 12 o 38.848  2.3215 14625.00   1733.77   13839.61   2494.76   15358.66   2411.21   37.699  3.4653 39.756  3.1667 -2.056629      4.694294  
1 1 1 21  -15 13 o 16.544  2.4798 2701.56    767.900   3395.40    1097.38   2035.84    1074.91   18.489  3.1885 14.277  3.8227 4.212091       4.977879  
1 1 1 21  -14 0  o 48.311  1.9386 22572.66   1804.99   24316.23   2218.21   19155.66   3105.32   50.129  2.2974 44.390  3.6547 5.739765       4.316836  
1 1 1 21  -14 1  o 57.088  2.5393 31531.94   2792.51   36227.60   3976.52   26963.13   3922.45   61.159  3.3799 52.700  3.8813 8.458622       5.146676  
1 1 1 21  -14 2  o 43.837  1.9705 18593.58   1663.90   22162.78   2954.99   16936.54   2013.43   47.800  3.2199 41.806  2.5054 5.994587       4.079748  
1 1 1 21  -14 3  o 126.027 3.7670 153502.41  9158.04   153831.70  12995.27  153177.41  12908.03  126.105 5.3482 125.837 5.3236 0.2679367      7.546124  
1 1 1 21  -14 4  o 46.609  1.9075 21011.63   1713.37   22649.64   2103.89   17785.88   2952.43   48.379  2.2581 42.766  3.6084 5.613274       4.256717  
1 1 1 21  -14 5  o 72.553  2.7596 50903.04   3859.62   50670.58   5492.77   51129.77   5424.52   72.332  3.9471 72.664  3.8796 -0.3316116     5.534534  
1 1 1 21  -14 6  o 56.956  2.1857 31370.02   2399.62   30222.09   3932.01   32051.28   3029.11   55.825  3.6675 57.548  2.7333 -1.723633      4.574027  
1 1 1 21  -14 7  o 52.405  2.4703 26577.20   2492.99   25403.92   3547.65   27721.79   3503.99   51.165  3.6136 53.472  3.4109 -2.307667      4.969189  
1 1 1 21  -14 8  o 99.197  3.2282 95116.84   6176.11   87346.84   8761.58   102790.90  8707.34   94.989  4.7917 103.083 4.3839 -8.093864      6.494524  
1 1 1 21  -14 9  o 102.542 4.6443 101740.40  9173.17   0.0000     0.0000    101740.40  9173.17   ?       ?      102.542 4.6443 0.000000       4.644262  
1 1 1 21  -14 10 o 39.463  1.7495 15067.27   1330.03   11823.51   2439.95   16438.59   1586.45   34.798  3.6868 41.212  1.9993 -6.414207      4.194000  
1 1 1 21  -14 11 f 30.679  2.3070 9139.41    1356.81   7747.90    1933.21   10490.26   1904.75   28.091  3.6498 32.820  3.0397 -4.729206      4.749813  
1 1 1 21  -14 12 o 14.101  2.2623 1968.51    595.271   1692.58    748.723   2442.59    981.409   12.980  3.0406 15.606  3.3561 -2.626002      4.528650  
1 1 1 21  -14 13 o 38.085  2.3238 14057.70   1701.01   16008.82   2435.80   12200.46   2376.48   40.597  3.1310 35.370  3.5260 5.226334       4.715507  
1 1 1 21  -13 0  o 21.786  2.3287 4635.29    964.562   6331.96    1374.83   2990.58    1353.61   25.449  2.8460 17.253  4.1195 8.195629       5.007034  
1 1 1 21  -13 1  o 78.019  2.7188 58846.91   4090.12   53906.63   5513.89   64891.02   6098.85   74.619  3.8392 81.886  3.8676 -7.267189      5.449570  
1 1 1 21  -13 2  o 53.742  2.0928 27931.33   2167.93   25107.48   3633.99   29491.63   2701.26   50.856  3.7260 55.207  2.5405 -4.350842      4.509632  
1 1 1 21  -13 3  o 111.365 3.5105 119874.00  7540.65   121129.70  10835.89  118695.00  10500.20  111.889 5.0276 110.761 4.9211 1.127716       7.035201  
1 1 1 21  -13 4  o 154.980 4.3900 232111.70  13125.99  217847.20  18607.46  246240.59  18518.76  150.064 6.4356 159.577 6.0199 -9.513138      8.812302  
1 1 1 21  -13 5  o 48.783  2.4314 23036.83   2283.42   23298.43   3258.39   22784.39   3200.86   48.998  3.4658 48.453  3.4431 0.5446625      4.885370  
1 1 1 21  -13 6  o 8.2350  2.5690 648.417    452.830   401.501    667.851   858.533    616.075   7.9907  3.0733 9.5081  3.0009 -1.517347      4.295410  
1 1 1 21  -13 7  o 31.585  1.7377 9662.37    1055.88   11074.43   2023.92   9134.33    1237.66   33.719  3.1443 30.685  2.1012 3.034733       3.781739  
1 1 1 21  -13 8  o 130.692 3.8582 165072.30  9727.21   160623.20  13790.06  169478.20  13722.88  128.855 5.5546 132.373 5.3793 -3.517853      7.732435  
1 1 1 21  -13 9  o 14.248  2.5229 2018.76    668.776   2313.96    952.567   1731.81    939.159   15.184  3.3394 13.182  3.5920 2.001952       4.904505  
1 1 1 21  -13 10 o 93.796  3.1203 85045.80   5644.31   86571.92   8015.30   83544.58   7949.63   94.584  4.4001 92.910  4.4434 1.674187       6.253370  
1 1 1 21  -13 11 o 36.189  2.3232 12698.34   1615.07   10627.76   2297.36   14721.66   2270.98   32.972  3.6700 38.927  3.0451 -5.955082      4.768786  
1 1 1 21  -13 12 o 9.9102  2.6859 979.489    526.777   1793.30    788.643   323.902    707.841   13.361  3.1143 7.9177  3.1295 5.442826       4.415035  
1 1 1 21  -13 13 o 27.468  1.7743 7315.97    936.201   8662.02    1770.37   6793.42    1103.05   29.788  3.1239 26.435  2.1801 3.352962       3.809410  
1 1 1 21  -12 0  o 96.013  3.1787 89112.03   5885.80   86107.84   8348.06   92081.52   8299.70   94.321  4.5968 97.553  4.4169 -3.232704      6.374958  
1 1 1 21  -12 1  f 53.181  2.4925 27369.18   2552.73   26300.02   3631.49   28413.52   3589.09   52.062  3.6347 54.135  3.4510 -2.073303      5.012009  
1 1 1 21  -12 2  o 109.640 3.4900 116191.80  7380.29   108434.00  10340.84  124246.00  10536.51  105.849 5.0735 113.331 4.8252 -7.482361      7.001633  
1 1 1 21  -12 3  o 89.992  3.0654 78291.16   5319.77   75734.36   7561.07   80797.50   7486.08   88.450  4.4406 91.375  4.2539 -2.924904      6.149392  
1 1 1 21  -12 4  o 116.068 3.5623 130207.40  7975.50   129950.50  11323.99  130460.20  11234.67  115.897 5.0716 116.127 5.0214 -0.2296982     7.136948  
1 1 1 21  -12 5  o 55.613  2.5123 29924.89   2691.28   31935.81   3840.26   27984.06   3772.73   57.404  3.4804 53.709  3.6591 3.694656       5.050016  
1 1 1 21  -12 6  o 128.408 3.8070 159354.20  9430.22   165914.20  13384.63  152888.00  13288.58  130.974 5.3026 125.711 5.4868 5.263321       7.630405  
1 1 1 21  -12 7  o 68.201  2.4475 44971.55   3218.36   45487.61   4233.71   44265.11   4953.48   68.560  3.2064 67.599  3.8098 0.9609222      4.979528  
1 1 1 21  -12 8  o 59.503  2.0294 34228.11   2328.69   36745.57   3302.96   31740.00   3283.65   61.625  2.7825 57.255  2.9799 4.370132       4.077053  
1 1 1 21  -12 9  o 36.413  1.7012 12830.92   1193.02   10353.87   2209.58   13850.17   1417.37   32.550  3.5738 37.823  1.9470 -5.272831      4.069706  
1 1 1 21  -12 10 o 20.549  2.3302 4129.87    908.413   3370.32    1294.35   4867.16    1275.24   18.346  3.7792 22.244  3.0487 -3.898252      4.855592  
1 1 1 21  -12 11 o 49.642  2.4387 23852.94   2330.77   19551.33   3317.82   28044.27   3275.02   44.831  3.8700 53.799  3.1662 -8.967892      5.000198  
1 1 1 21  -12 12 o 29.248  2.2896 8311.06    1282.97   9766.73    1829.55   6902.65    1799.61   31.659  3.0293 26.493  3.6113 5.166277       4.713648  
1 1 1 21  -12 13 o 42.668  2.3599 17632.84   1936.95   18513.41   2768.67   16788.72   2710.77   43.662  3.3082 41.558  3.4075 2.103733       4.749208  
1 1 1 21  -11 0  o 64.935  2.3956 40770.59   2999.06   39631.15   3892.63   42434.79   4704.36   63.987  3.1599 66.189  3.6950 -2.202278      4.861863  
1 1 1 21  -11 1  o 128.535 3.8204 159671.20  9472.89   160111.70  13430.88  159235.09  13362.76  128.655 5.4178 128.302 5.4051 0.3527832      7.652954  
1 1 1 21  -11 2  o 120.627 3.8416 140647.09  8937.90   148074.09  12647.11  133236.59  12633.10  123.720 5.3056 117.333 5.5913 6.387436       7.707891  
1 1 1 21  -11 3  o 22.238  2.3265 4827.25    984.354   4163.28    1408.15   5461.76    1376.56   20.450  3.7019 23.581  3.0976 -3.131153      4.826891  
1 1 1 21  -11 4  o 103.894 3.3238 104334.40  6660.32   102460.10  9463.16   106174.20  9375.67   102.899 4.7751 104.757 4.6459 -1.858162      6.662290  
1 1 1 21  -11 5  o 79.797  2.8816 61565.09   4433.33   61738.19   6312.47   61396.59   6227.75   79.855  4.1070 79.636  4.0629 0.2195511      5.777063  
1 1 1 21  -11 6  o 50.807  2.0884 24967.94   2044.80   23581.53   2553.41   27446.63   3414.17   49.345  2.6896 53.210  3.3393 -3.864868      4.287814  
1 1 1 21  -11 7  o 12.853  2.2309 1641.26    533.668   1399.98    668.308   2065.88    886.571   11.810  2.9414 14.342  3.2734 -2.531947      4.400780  
1 1 1 21  -11 8  o 59.661  2.3182 34421.94   2665.90   30206.84   3426.80   40883.84   4242.92   55.840  3.1910 64.981  3.3928 -9.140846      4.657630  
1 1 1 21  -11 9  o 138.267 4.1814 184771.91  11152.43  180803.50  16541.37  188079.20  15100.75  136.693 6.2829 139.450 5.6188 -2.757248      8.428830  
1 1 1 21  -11 10 o 52.157  2.4690 26326.30   2479.88   22695.87   3532.27   29855.01   3482.43   48.331  3.8153 55.509  3.2630 -7.177658      5.020343  
1 1 1 21  -11 11 o 21.832  2.3188 4654.39    962.744   4675.66    1367.33   4633.48    1355.79   21.750  3.3637 21.652  3.3506 0.9862328E-01  4.747704  
1 1 1 21  -11 12 o 29.221  2.2958 8296.14    1285.19   7101.46    1825.99   9468.95    1809.21   26.879  3.6088 31.167  3.0447 -4.287979      4.721601  
1 1 1 21  -11 13 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 21  -10 0  o 146.061 4.1979 206171.70  11829.02  198256.30  16747.20  214052.41  16710.38  143.161 6.0712 148.774 5.8273 -5.613495      8.415318  
1 1 1 21  -10 1  o 73.639  2.7846 52436.59   3952.98   55264.21   5616.76   49661.53   5564.31   75.554  3.8623 71.601  4.0404 3.952530       5.589482  
1 1 1 21  -10 2  o 12.292  2.2497 1505.00    514.380   1577.91    652.845   1385.64    835.310   12.538  2.7701 11.866  3.4437 0.6719666      4.419541  
1 1 1 21  -10 3  o 50.979  2.0095 25133.90   1974.51   21339.70   3373.12   27111.67   2435.35   46.860  3.7589 52.934  2.3884 -6.074314      4.453498  
1 1 1 21  -10 4  o 112.753 3.5564 122881.50  7734.29   123919.30  10798.76  121788.40  11082.65  113.176 4.9527 112.189 5.1288 0.9870682      7.129781  
1 1 1 21  -10 5  o 26.932  1.6604 7030.24    859.360   7165.74    1696.69   6983.49    996.654   27.039  3.3188 26.823  1.9371 0.2157593      3.842742  
1 1 1 21  -10 6  o 149.119 4.7227 214930.91  13583.28  216494.70  19217.69  213369.80  19201.63  149.587 6.6692 148.499 6.7129 1.087631       9.462600  
1 1 1 21  -10 7  o 20.242  1.4454 3976.66    561.318   4141.31    801.851   3818.45    786.032   20.609  2.0415 19.776  2.0897 0.8328800      2.921437  
1 1 1 21  -10 8  o 89.470  2.8985 77377.45   5001.65   81085.82   7083.36   73689.87   7063.49   91.549  4.0162 87.257  4.2041 4.292259       5.814099  
1 1 1 21  -10 9  o 53.449  2.1653 27630.70   2230.47   32016.92   3721.94   25172.72   2786.20   57.484  3.3674 50.979  2.8413 6.504826       4.405957  
1 1 1 21  -10 10 o 69.386  2.4902 46548.00   3331.40   45799.36   5154.50   47085.05   4365.75   68.760  3.8977 69.754  3.2498 -0.9946976     5.074739  
1 1 1 21  -10 11 o 42.424  1.8757 17412.72   1532.98   17237.16   2748.78   17491.97   1846.86   42.113  3.4090 42.502  2.2582 -0.3889389     4.089055  
1 1 1 21  -10 12 o 49.512  2.4975 23731.17   2380.38   0.0000     0.0000    23731.17   2380.38   ?       ?      49.512  2.4975 0.000000       2.497541  
1 1 1 21  -10 13 o 40.951  1.8808 16227.29   1483.46   18392.37   2695.74   15286.85   1776.67   43.524  3.2302 39.721  2.3263 3.803150       3.980683  
1 1 1 21  -9  0  o 122.408 3.7003 144814.80  8737.20   143710.20  12371.56  145913.80  12341.03  121.882 5.2685 122.817 5.2150 -0.9348831     7.413013  
1 1 1 21  -9  1  o 120.666 3.6614 140723.80  8522.36   138760.30  12081.21  142668.80  12023.85  119.762 5.2362 121.444 5.1383 -1.682320      7.336191  
1 1 1 21  -9  2  o 84.282  2.8369 68669.71   4610.94   70407.64   6304.18   66670.48   6761.54   85.304  3.8365 82.986  4.2330 2.318771       5.712926  
1 1 1 21  -9  3  o 44.300  2.3891 19004.77   2036.36   18994.60   2906.69   19014.57   2853.74   44.219  3.4306 44.248  3.3648 -0.2842712E-01 4.805288  
1 1 1 21  -9  4  o 43.521  2.3839 18344.55   1995.98   17631.58   2850.00   19030.87   2796.25   42.588  3.4959 44.272  3.2941 -1.684124      4.803421  
1 1 1 21  -9  5  o 62.324  2.6090 37572.41   3133.21   38718.80   4472.98   36468.06   4390.22   63.216  3.6798 61.342  3.7235 1.873943       5.234989  
1 1 1 21  -9  6  o 37.772  2.3326 13829.16   1693.21   13432.78   2427.70   14204.61   2362.74   37.140  3.4232 38.218  3.2315 -1.077637      4.707520  
1 1 1 21  -9  7  o 62.639  2.6105 37952.93   3151.02   39159.42   4504.78   36797.11   4409.18   63.576  3.6848 61.619  3.7226 1.956348       5.237900  
1 1 1 21  -9  8  o 34.735  2.3060 11701.33   1538.10   13823.57   2207.31   9698.24    2144.46   37.713  3.0569 31.488  3.5906 6.224985       4.715624  
1 1 1 21  -9  9  o 87.049  3.0049 73255.61   5043.99   76404.44   7186.35   70198.11   7081.37   88.854  4.1999 85.154  4.3202 3.699631       6.025194  
1 1 1 21  -9  10 o 107.803 4.8413 112445.00  10053.43  112445.00  10053.43  0.0000     0.0000    107.803 4.8413 ?       ?      0.000000       4.841292  
1 1 1 21  -9  11 o 12.807  3.4463 1637.29    870.999   0.0000     0.0000    1637.29    870.999   ?       ?      12.807  3.4463 0.000000       3.446290  
1 1 1 21  -9  12 o 36.337  2.3167 12801.48   1617.27   11513.04   2322.32   14014.75   2253.56   34.347  3.5523 37.971  3.1002 -3.624153      4.714874  
1 1 1 21  -9  13 o 41.208  2.3456 16450.21   1858.97   17231.12   2674.50   15720.29   2585.71   42.113  3.3152 40.209  3.3606 1.904339       4.720627  
1 1 1 21  -8  0  o 176.901 4.8796 302405.59  16654.37  300031.81  23568.83  304772.91  23536.88  176.135 6.9425 177.526 6.8783 -1.390839      9.772834  
1 1 1 21  -8  1  o 96.032  3.1810 89148.13   5891.38   88443.86   8356.40   89844.11   8307.15   95.597  4.5393 96.356  4.4765 -0.7584076     6.375240  
1 1 1 21  -8  2  o 95.202  3.1051 87610.84   5701.21   91281.52   7972.10   83768.35   8156.54   97.135  4.2602 93.029  4.5538 4.105232       6.235896  
1 1 1 21  -8  3  o 116.138 3.5684 130365.00  7994.06   127637.90  11351.86  133047.80  11259.31  114.857 5.1307 117.277 4.9827 -2.419968      7.151997  
1 1 1 21  -8  4  o 64.359  2.6393 40063.99   3273.50   41820.92   4668.94   38365.31   4590.89   65.707  3.6943 62.919  3.7959 2.788174       5.296820  
1 1 1 21  -8  5  o 108.324 3.4103 113416.80  7125.29   113980.60  10132.42  112865.10  10021.84  108.538 4.8462 108.006 4.8169 0.5321732      6.832805  
1 1 1 21  -8  6  o 56.014  2.1905 30342.88   2365.02   31692.55   3916.59   29568.33   2967.03   57.179  3.5646 55.266  2.7889 1.912579       4.525957  
1 1 1 21  -8  7  o 46.283  1.9081 20719.66   1701.82   17377.70   3008.35   22292.46   2063.79   42.259  3.7243 47.997  2.2326 -5.737816      4.342246  
1 1 1 21  -8  8  o 94.811  3.1422 86894.74   5745.49   95354.58   8193.81   78711.85   8058.58   99.281  4.2836 90.166  4.6435 9.114731       6.317590  
1 1 1 21  -8  9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 21  -8  10 o 54.747  2.5079 29002.38   2644.57   31535.60   3787.81   26593.19   3693.92   57.043  3.4546 52.350  3.6772 4.693459       5.045352  
1 1 1 21  -8  11 o 75.807  2.8234 55566.81   4126.21   51641.46   5893.86   59340.02   5778.52   73.010  4.1978 78.299  3.8331 -5.288567      5.684586  
1 1 1 21  -8  12 o 59.216  2.5621 33923.13   2923.10   35022.12   4193.00   32884.00   4077.21   60.115  3.6286 58.243  3.6431 1.871727       5.141872  
1 1 1 21  -7  0  o 62.904  2.3810 38262.80   2887.21   35028.54   3720.09   43161.98   4578.55   60.144  3.2145 66.763  3.5640 -6.618618      4.799512  
1 1 1 21  -7  1  o 149.073 4.2615 214759.09  12255.78  219412.30  17363.23  210139.09  17301.51  150.622 5.9810 147.395 6.0913 3.226913       8.536771  
1 1 1 21  -7  2  o 68.764  2.4790 45717.74   3286.70   45263.12   5109.62   46038.61   4292.60   68.355  3.8867 68.974  3.2316 -0.6187668     5.054652  
1 1 1 21  -7  3  o 73.124  2.4199 51689.00   3412.59   50360.68   4830.94   53012.04   4821.34   72.134  3.4781 74.018  3.3818 -1.883240      4.851183  
1 1 1 21  -7  4  o 52.695  2.4857 26872.10   2522.44   26798.56   3604.51   26942.68   3531.16   52.560  3.5723 52.707  3.4887 -0.1473885     4.993267  
1 1 1 21  -7  5  o 50.199  2.4537 24390.84   2371.48   25707.22   3393.08   23133.72   3315.82   51.483  3.4323 48.818  3.5411 2.664722       4.931565  
1 1 1 21  -7  6  o 162.503 4.5625 255190.50  14304.13  241278.30  20301.58  268905.81  20157.38  157.933 6.6713 166.761 6.2703 -8.827850      9.155418  
1 1 1 21  -7  7  o 60.816  2.5990 35779.46   3045.52   32823.86   4356.23   38605.18   4259.43   58.173  3.9001 63.133  3.5073 -4.959663      5.245211  
1 1 1 21  -7  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 21  -7  9  o 96.401  3.1507 89831.80   5857.74   102197.20  8429.33   78283.38   8146.11   102.789 4.2556 89.917  4.7076 12.87253       6.345927  
1 1 1 21  -7  10 o 39.812  2.3563 15358.20   1803.54   17491.65   2596.43   13369.02   2507.10   42.442  3.1912 37.040  3.5482 5.401958       4.772146  
1 1 1 21  -7  11 o 86.718  3.0079 72701.49   5029.73   73564.14   7187.62   71873.71   7040.88   87.179  4.2823 86.171  4.2440 1.008011       6.029065  
1 1 1 21  -7  12 o 21.251  2.3276 4412.97    939.648   6189.93    1369.73   2833.32    1291.45   25.156  2.8708 16.794  4.0328 8.361553       4.950306  
1 1 1 21  -6  0  o 88.115  3.0435 75062.05   5171.26   76137.91   7325.48   73993.31   7301.10   88.694  4.2895 87.430  4.3377 1.263397       6.100385  
1 1 1 21  -6  1  o 109.585 3.4421 116072.00  7275.46   124149.60  10315.21  108075.90  10263.08  113.291 4.7251 105.675 5.0435 7.616425       6.911093  
1 1 1 21  -6  2  o 45.017  2.4054 19623.93   2083.55   20816.36   2970.98   18469.88   2922.78   46.310  3.3445 43.595  3.5010 2.714840       4.841784  
1 1 1 21  -6  3  o 57.562  2.5486 32057.05   2826.16   33332.11   4034.92   30829.06   3959.74   58.644  3.5798 56.386  3.6561 2.258305       5.116799  
1 1 1 21  -6  4  o 52.487  2.4843 26661.28   2511.03   26606.53   3591.36   26713.65   3512.23   52.370  3.5723 52.482  3.4850 -0.1116791     4.990697  
1 1 1 21  -6  5  o 50.339  1.7848 24499.46   1732.36   24568.47   2457.92   24431.35   2442.02   50.378  2.5345 50.237  2.5252 0.1406670      3.577737  
1 1 1 21  -6  6  o 96.588  4.4279 90272.91   8237.38   90272.91   8237.38   0.0000     0.0000    96.588  4.4279 ?       ?      0.000000       4.427853  
1 1 1 21  -6  7  o 87.602  4.2488 74275.84   7166.67   0.0000     0.0000    74275.84   7166.67   ?       ?      87.602  4.2488 0.000000       4.248849  
1 1 1 21  -6  8  o 94.165  3.1400 85716.75   5702.24   89854.65   8144.82   81738.77   7985.89   96.365  4.3881 91.895  4.5137 4.470490       6.295129  
1 1 1 21  -6  9  o 46.221  2.4191 20685.93   2151.81   22563.13   3098.33   18936.82   2990.76   48.223  3.3477 44.143  3.5378 4.080029       4.870662  
1 1 1 21  -6  10 o 90.885  3.0845 79852.08   5406.04   82670.77   7727.11   77149.68   7566.03   92.427  4.3411 89.277  4.4019 3.149658       6.182415  
1 1 1 21  -6  11 o 22.318  1.6854 4836.97    721.034   5577.40    867.937   3187.86    1295.30   23.959  1.8911 17.825  3.8736 6.133564       4.310621  
1 1 1 21  -5  0  o 45.852  2.4283 20357.44   2142.56   18093.59   3036.02   22603.52   3024.08   43.131  3.6800 48.272  3.2631 -5.141537      4.918360  
1 1 1 21  -5  1  o 118.081 3.6186 134762.09  8241.99   127188.60  11680.31  142272.59  11631.71  114.647 5.2897 121.282 4.9767 -6.634804      7.262845  
1 1 1 21  -5  2  o 50.700  2.0826 24862.44   2034.74   26849.82   3458.73   23810.61   2516.22   52.620  3.4221 49.588  2.6370 3.032928       4.320264  
1 1 1 21  -5  3  o 53.417  2.5020 27612.58   2573.85   26223.09   3678.24   28945.72   3602.88   51.982  3.6880 54.643  3.4315 -2.661541      5.037471  
1 1 1 21  -5  4  o 119.319 3.6420 137601.91  8382.46   130781.30  11916.51  144282.50  11793.62  116.257 5.3217 122.135 5.0107 -5.878685      7.309457  
1 1 1 21  -5  5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 21  -5  6  o 73.222  2.7859 51846.06   3932.33   53284.89   5622.25   50468.11   5502.02   74.181  3.9387 72.186  3.9619 1.994270       5.586578  
1 1 1 21  -5  7  o 117.100 3.5878 132532.70  8104.17   135249.30  11547.74  129896.20  11376.24  118.241 5.0688 115.872 5.0963 2.369141       7.187853  
1 1 1 21  -5  8  o 34.751  2.3369 11713.47   1559.20   10720.81   2252.38   12626.85   2160.57   33.128  3.5772 36.025  3.1367 -2.897175      4.757712  
1 1 1 21  -5  9  f 76.940  2.6304 57229.06   3902.68   62493.61   5260.80   50786.06   5819.90   80.377  3.3968 72.402  4.1801 7.974892       5.386236  
1 1 1 21  -5  10 o 84.526  2.9626 69073.05   4828.53   79632.33   6917.70   59040.94   6742.81   90.726  3.9577 78.066  4.4915 12.66055       5.986399  
1 1 1 21  -5  11 o 48.512  2.4394 22781.76   2278.01   27550.10   3292.61   18403.68   3154.99   53.318  3.2126 43.492  3.7943 9.826447       4.971638  
1 1 1 21  -4  0  o 38.755  1.5321 14525.55   1144.43   14975.41   1616.86   14073.90   1620.08   39.323  2.1371 38.113  2.2105 1.209778       3.074689  
1 1 1 21  -4  1  o 86.007  3.0077 71514.80   4988.05   71310.97   7075.03   71716.23   7033.50   85.830  4.2819 86.076  4.2443 -0.2460098     6.028940  
1 1 1 21  -4  2  f 47.780  2.4417 22101.49   2245.56   22671.66   3202.18   21549.80   3149.86   48.332  3.4534 47.112  3.4867 1.219685       4.907471  
1 1 1 21  -4  3  o 67.592  3.8653 44260.25   5024.56   44260.25   5024.56   0.0000     0.0000    67.592  3.8653 ?       ?      0.000000       3.865314  
1 1 1 21  -4  4  o 119.622 5.4153 138456.41  12477.81  0.0000     0.0000    138456.41  12477.81  ?       ?      119.622 5.4153 0.000000       5.415322  
1 1 1 21  -4  5  f 83.074  2.9516 66724.11   4727.84   70538.48   6751.57   63054.04   6622.64   85.371  4.1071 80.696  4.2648 4.675362       5.920886  
1 1 1 21  -4  6  o 76.356  2.8423 56375.13   4183.99   56476.86   5987.00   56278.01   5849.51   76.369  4.0741 76.239  3.9868 0.1303253      5.700283  
1 1 1 21  -4  7  f 102.408 3.2922 101371.70  6502.55   110869.00  9286.43   92235.55   9108.16   107.059 4.5016 97.615  4.8467 9.444061       6.614758  
1 1 1 21  -4  8  o 95.650  3.1825 88440.16   5870.54   84709.13   8393.47   92013.20   8213.84   93.546  4.6607 97.519  4.3725 -3.972610      6.390740  
1 1 1 21  -4  9  o 54.905  2.5261 29170.23   2671.36   29957.31   3849.41   28439.05   3710.19   55.583  3.6056 54.152  3.5676 1.430367       5.072265  
1 1 1 21  -4  10 o 55.801  2.5275 30127.75   2716.65   36416.74   3919.46   24312.91   3768.81   61.322  3.3221 50.024  3.9328 11.29746       5.148078  
1 1 1 21  -3  0  o 67.871  2.7082 44550.88   3542.57   47472.64   5020.99   41654.67   4998.99   70.018  3.7267 65.560  3.9669 4.457733       5.442815  
1 1 1 21  -3  1  o 78.218  2.8753 59156.47   4335.84   60534.09   6150.26   57795.27   6113.52   79.074  4.0408 77.256  4.1124 1.818085       5.765454  
1 1 1 21  -3  2  o 69.116  3.8885 46273.80   5169.33   46273.80   5169.33   0.0000     0.0000    69.116  3.8885 ?       ?      0.000000       3.888466  
1 1 1 21  -3  3  f 44.356  3.4310 19111.15   2916.18   0.0000     0.0000    19111.15   2916.18   ?       ?      44.356  3.4310 0.000000       3.431020  
1 1 1 21  -3  4  o 47.458  2.4585 21806.41   2245.60   21136.03   3214.66   22445.29   3138.23   46.647  3.5962 48.093  3.4008 -1.445599      4.949577  
1 1 1 21  -3  5  o 53.190  2.5125 27380.09   2573.64   30022.36   3692.12   24882.79   3589.41   55.653  3.4522 50.629  3.6966 5.024498       5.057938  
1 1 1 21  -3  6  o 88.850  3.0552 76317.44   5234.47   78608.02   7484.56   74124.45   7323.39   90.123  4.3128 87.508  4.3471 2.615685       6.123529  
1 1 1 21  -3  7  o 32.166  1.8698 10024.43   1156.53   8932.45    1390.85   12471.37   2082.01   30.320  2.3947 35.810  3.0393 -5.489111      3.869368  
1 1 1 21  -3  8  o 79.874  2.9000 61685.30   4465.86   62338.91   6409.58   61068.63   6225.80   80.242  4.1503 79.422  4.0727 0.8199463      5.814766  
1 1 1 21  -3  9  o 86.177  2.9213 71793.23   4854.81   77295.34   7175.15   67147.48   6593.17   89.373  4.1686 83.289  4.1117 6.083946       5.855237  
1 1 1 21  -3  10 o 11.040  2.7028 1224.02    571.535   1014.71    841.612   1403.16    778.606   10.567  3.5210 11.879  3.2842 -1.311853      4.814907  
1 1 1 21  -2  0  o 34.274  2.3729 11397.73   1560.98   11991.23   2178.63   10771.61   2237.68   35.089  3.2520 33.211  3.5436 1.878269       4.809586  
1 1 1 21  -2  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 21  -2  2  o 51.890  2.1484 26044.64   2148.33   26935.84   3576.67   25541.64   2687.06   52.698  3.5349 51.359  2.7188 1.338535       4.459546  
1 1 1 21  -2  3  o 104.521 3.3461 105596.10  6745.36   109273.30  9591.90   101998.30  9487.72   106.276 4.6850 102.665 4.7986 3.611023       6.706368  
1 1 1 21  -2  4  o 57.513  2.5708 32003.21   2848.17   32445.44   4074.61   31580.69   3982.79   57.850  3.6660 57.073  3.6323 0.7771225      5.160726  
1 1 1 21  -2  5  o 76.324  2.8486 56328.54   4191.43   55035.70   5993.74   57565.84   5863.56   75.383  4.1330 77.110  3.9507 -1.727943      5.717436  
1 1 1 21  -2  6  o 46.819  2.4398 21223.80   2198.44   24765.60   3169.18   17938.57   3052.23   50.538  3.2646 42.941  3.7171 7.597191       4.947177  
1 1 1 21  -2  7  o 76.568  4.1011 56772.78   6042.20   56772.78   6042.20   0.0000     0.0000    76.568  4.1011 ?       ?      0.000000       4.101140  
1 1 1 21  -2  8  o 67.858  2.7085 44533.80   3542.24   46047.68   5101.85   43124.78   4921.96   68.949  3.8467 66.719  3.8362 2.230598       5.432640  
1 1 1 21  -2  9  o 6.7734  2.5012 343.434    432.372   105.636    675.230   508.702    562.912   7.1511  2.9704 7.9616  2.8670 -0.8105369     4.128307  
1 1 1 21  -1  0  o 60.529  2.9945 35464.16   3489.51   0.0000     0.0000    35464.16   3489.51   ?       ?      60.529  2.9945 0.000000       2.994478  
1 1 1 21  -1  1  o 105.394 3.3724 107368.30  6855.37   109870.60  9709.52   104881.00  9680.46   106.565 4.7297 104.107 4.8280 2.457253       6.758717  
1 1 1 21  -1  2  o 71.167  2.7722 48979.75   3802.85   47791.47   5399.33   50149.47   5357.01   70.238  3.9970 71.963  3.8689 -1.724373      5.562753  
1 1 1 21  -1  3  o 68.851  2.7291 45846.08   3621.56   46489.02   5159.64   45221.74   5084.52   69.278  3.8719 68.325  3.8692 0.9536209      5.473770  
1 1 1 21  -1  4  o 80.850  2.9178 63200.87   4548.34   65518.38   6488.98   60962.56   6377.13   82.270  4.0971 79.347  4.1763 2.923363       5.850444  
1 1 1 21  -1  5  o 37.388  2.3701 13552.37   1702.51   15548.87   2446.17   11676.68   2371.00   40.001  3.1930 34.587  3.6024 5.413609       4.813797  
1 1 1 21  -1  6  o 54.994  3.6661 29332.89   3871.33   29332.89   3871.33   0.0000     0.0000    54.994  3.6661 ?       ?      0.000000       3.666089  
1 1 1 21  -1  7  o 6.3548  2.4650 241.146    432.319   343.325    649.038   159.656    579.619   7.7268  3.0138 6.8310  2.7856 0.8957243      4.103967  
1 1 1 21  -1  8  o 25.404  2.3431 6284.85    1136.63   7360.64    1668.86   5354.05    1552.34   27.422  3.2121 23.279  3.5664 4.142776       4.799642  
1 1 1 21  0   0  o 50.091  2.5046 24289.12   2415.17   21779.54   3416.17   26796.92   3414.96   47.343  3.7675 52.571  3.3816 -5.228195      5.062509  
1 1 1 21  0   1  o 52.279  2.5274 26452.95   2544.16   26097.85   3602.88   26806.13   3593.11   51.862  3.6200 52.568  3.5603 -0.7065010     5.077418  
1 1 1 21  0   2  o 15.597  2.7966 2420.81    811.423   2751.77    1144.88   2086.78    1150.19   16.556  3.6764 14.481  3.9869 2.075105       5.423250  
1 1 1 21  0   3  o 31.636  2.3807 9718.88    1443.84   10748.86   2065.79   8735.20    2018.82   33.204  3.2637 29.865  3.5711 3.339733       4.837763  
1 1 1 21  0   4  o 92.074  3.1087 81952.91   5519.84   89989.20   7865.75   74155.31   7748.04   96.444  4.2334 87.513  4.6006 8.931595       6.252026  
1 1 1 21  0   5  o 33.908  2.3538 11155.74   1531.79   13118.46   2198.75   9304.81    2135.22   36.726  3.1299 30.826  3.6579 5.899570       4.814201  
1 1 1 21  0   6  o 7.4136  2.6727 439.859    489.391   773.367    682.633   87.182     701.977   9.3311  3.1714 7.2319  3.0183 2.099247       4.378119  
1 1 1 21  0   7  o 28.391  2.3356 7835.99    1269.27   8703.25    1844.48   7055.90    1749.33   29.845  3.2527 26.810  3.4592 3.035341       4.748282  
1 1 1 21  1   0  o 47.896  2.4869 22210.78   2292.39   22469.13   3249.90   21954.94   3234.02   48.110  3.5223 47.551  3.5473 0.5585098      4.998971  
1 1 1 21  1   1  o 32.801  2.4129 10445.33   1517.80   10708.56   2150.95   10184.27   2142.05   33.127  3.4109 32.288  3.4907 0.8384399      4.880484  
1 1 1 21  1   2  f 24.718  2.4422 5957.13    1150.56   6295.12    1629.82   5621.35    1624.46   25.303  3.4230 23.855  3.6413 1.448158       4.997612  
1 1 1 21  1   3  o 49.882  2.4881 24086.17   2389.28   23613.98   3410.27   24541.41   3348.49   49.321  3.6053 50.294  3.4687 -0.9738731     5.003015  
1 1 1 21  1   4  o 66.566  2.5093 42846.77   3219.96   53616.74   5042.46   35431.26   4184.14   74.433  3.5179 60.468  3.5993 13.96508       5.032931  
1 1 1 21  1   5  o 40.369  2.3937 15791.04   1857.78   18933.15   2675.28   12864.68   2581.80   44.168  3.1572 36.309  3.7352 7.858753       4.890790  
1 1 1 21  1   6  o 49.999  2.4789 24198.51   2386.08   23286.45   3430.62   25053.17   3320.92   48.972  3.6537 50.823  3.4031 -1.851131      4.993108  
1 1 1 21  2   0  o 45.553  2.4637 20095.90   2159.31   21354.57   3054.05   18837.76   3053.39   46.904  3.3946 44.020  3.6238 2.884331       4.965377  
1 1 1 21  2   1  o 41.277  2.4366 16509.05   1933.66   16863.51   2738.63   16156.67   2730.59   41.649  3.4354 40.755  3.5033 0.8940468      4.906655  
1 1 1 21  2   2  o 77.584  2.8733 58202.61   4297.75   60940.68   6098.03   55500.35   6058.02   79.342  3.9926 75.700  4.1599 3.642731       5.765871  
1 1 1 21  2   3  o 54.090  2.5345 28312.81   2640.15   29016.14   3767.18   27633.91   3701.18   54.700  3.5859 53.374  3.6120 1.326263       5.089718  
1 1 1 21  2   4  o 58.870  2.5808 33529.60   2927.03   38715.27   4186.16   28569.15   4094.25   63.226  3.4413 54.251  3.9346 8.975231       5.227201  
1 1 1 21  2   5  o 24.602  2.3975 5899.99    1124.66   5212.14    1624.67   6532.90    1558.42   22.928  3.8022 25.814  3.1942 -2.885633      4.965846  
1 1 1 21  3   0  o 41.081  2.4326 16353.28   1921.28   16216.80   2715.62   16490.05   2718.59   40.833  3.4767 41.181  3.4501 -0.3472977     4.898032  
1 1 1 21  3   1  o 71.665  2.7792 49667.26   3839.21   50169.50   5418.75   49161.04   5440.23   71.975  3.9132 71.242  3.9698 0.7323532      5.574250  
1 1 1 21  3   2  o 16.722  2.7543 2771.62    858.553   2751.78    1231.25   2790.40    1197.79   16.550  3.9141 16.668  3.8051 -0.1178513     5.458880  
1 1 1 21  3   3  o 79.389  2.8924 60938.92   4427.17   61726.21   6288.87   60165.45   6233.43   79.848  4.0919 78.829  4.1088 1.019516       5.798803  
1 1 1 21  3   4  o 34.603  2.4142 11618.19   1603.20   14242.72   2340.53   9298.35    2200.49   38.273  3.1958 30.801  3.7784 7.471766       4.948676  
1 1 1 21  4   0  o 41.758  2.4435 16895.41   1961.89   18420.67   2774.18   15369.35   2774.89   43.550  3.3236 39.728  3.6578 3.822540       4.942243  
1 1 1 21  4   1  o 87.311  3.0425 73700.07   5122.31   76850.70   7238.54   70539.84   7249.54   89.112  4.2181 85.357  4.4129 3.755653       6.104572  
1 1 1 21  4   2  o 21.144  2.5627 4380.35    1025.11   3253.02    1487.94   5398.87    1414.31   17.995  4.3336 23.428  3.2103 -5.432446      5.393156  
1 1 1 21  4   3  o 28.581  2.3941 7943.23    1309.30   9012.14    1889.22   6955.37    1816.19   30.374  3.2722 26.593  3.6312 3.781712       4.888061  
1 1 1 21  5   0  o 27.013  3.5325 7166.46    1798.72   0.0000     0.0000    7166.46    1798.72   ?       ?      27.013  3.5325 0.000000       3.532468  
1 1 1 21  5   1  o 33.408  2.4152 10833.67   1547.74   12291.89   2195.93   9394.14    2181.80   35.532  3.2356 30.968  3.7227 4.563572       4.932304  
1 1 1 21  5   2  o 69.165  2.7376 46265.48   3649.45   51943.34   5148.88   40533.37   5173.42   73.253  3.6511 64.656  4.1654 8.597404       5.539080  
1 1 1 21  6   0  o 20.908  2.6185 4287.37    1034.19   0.0000     0.0000    4287.37    1034.19   ?       ?      20.908  2.6185 0.000000       2.618519  
1 1 1 22  -22 0  o 81.644  2.9359 64447.73   4621.60   68906.59   6597.29   60150.99   6476.24   84.378  4.0605 78.811  4.2710 5.567184       5.893203  
1 1 1 22  -22 1  o 27.322  2.3924 7263.33    1249.60   7775.56    1800.37   6787.18    1735.81   28.176  3.3758 26.280  3.5077 1.895853       4.868302  
1 1 1 22  -22 2  o 16.491  2.6931 2694.51    828.136   3328.76    1188.43   2095.83    1154.62   18.261  3.4972 14.512  3.9943 3.748943       5.308880  
1 1 1 22  -22 3  o 70.155  3.9500 47675.54   5330.02   47675.54   5330.02   0.0000     0.0000    70.155  3.9500 ?       ?      0.000000       3.949987  
1 1 1 22  -22 4  o 52.423  2.6272 26602.64   2651.31   0.0000     0.0000    26602.64   2651.31   ?       ?      52.423  2.6272 0.000000       2.627242  
1 1 1 22  -22 5  o 37.819  2.3556 13864.15   1711.92   15105.42   2448.48   12677.03   2394.47   39.418  3.2451 36.066  3.4810 3.352695       4.759012  
1 1 1 22  -22 6  o 75.725  2.8330 55448.10   4135.75   49820.44   5892.49   60911.99   5806.13   71.702  4.2748 79.333  3.8007 -7.630608      5.720072  
1 1 1 22  -21 0  o 41.752  2.4081 16888.34   1933.42   19474.60   2781.23   14469.65   2689.62   44.792  3.2370 38.537  3.6577 6.254948       4.884375  
1 1 1 22  -21 1  o 98.518  4.6245 93926.98   8774.02   93926.98   8774.02   0.0000     0.0000    98.518  4.6245 ?       ?      0.000000       4.624505  
1 1 1 22  -21 2  o 43.342  2.3591 18193.26   1967.21   0.0000     0.0000    18193.26   1967.21   ?       ?      43.342  2.3591 0.000000       2.359116  
1 1 1 22  -21 3  o 48.544  2.4552 22812.50   2294.18   23453.28   3282.75   22200.77   3207.48   49.160  3.4802 47.822  3.4972 1.338703       4.933807  
1 1 1 22  -21 4  o 72.545  2.7775 50891.99   3884.06   53442.66   5538.50   48423.63   5448.41   74.294  3.8736 70.702  4.0067 3.592018       5.572990  
1 1 1 22  -21 5  o 55.069  2.5196 29344.46   2672.54   29789.32   3824.20   28919.78   3736.42   55.427  3.5920 54.610  3.5623 0.8164368      5.058873  
1 1 1 22  -21 6  o 59.734  2.5844 34519.04   2974.24   34184.94   4240.98   34842.40   4172.29   59.384  3.7166 59.960  3.6200 -0.5764618     5.188241  
1 1 1 22  -21 7  o 46.458  2.4262 20897.63   2169.22   18898.93   3091.95   22834.92   3044.08   44.088  3.6645 48.520  3.2678 -4.431259      4.909895  
1 1 1 22  -21 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 22  -20 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 22  -20 1  o 36.296  2.3649 12774.56   1648.64   15539.70   2386.29   10249.44   2280.37   39.995  3.1140 32.367  3.7154 7.627861       4.847785  
1 1 1 22  -20 2  o 106.296 3.3822 109213.20  6934.25   108434.40  9865.76   109973.60  9748.32   105.860 4.8386 106.614 4.7465 -0.7543869     6.778027  
1 1 1 22  -20 3  o 62.137  2.3570 37335.25   2823.27   40437.49   4519.67   35350.15   3615.44   64.611  3.6369 60.426  3.1086 4.185116       4.784405  
1 1 1 22  -20 4  o 25.109  2.3228 6140.06    1113.60   6039.83    1595.20   6235.33    1555.30   24.775  3.4256 25.200  3.2731 -0.4249802     4.737871  
1 1 1 22  -20 5  o 28.737  1.6828 8001.60    929.836   8259.24    1097.19   7344.95    1751.63   29.181  1.9583 27.372  3.3858 1.809010       3.911343  
1 1 1 22  -20 6  o 15.231  2.0127 2279.17    577.573   2411.83    1024.28   2217.33    699.362   15.497  3.5049 14.950  2.5112 0.5467081      4.311627  
1 1 1 22  -20 7  o 16.236  2.4942 2604.55    757.076   2666.67    1072.02   2542.75    1069.32   16.306  3.5084 15.914  3.5678 0.3921928      5.003828  
1 1 1 22  -20 8  o 44.079  2.3934 18817.02   2029.76   19178.91   2893.01   18466.16   2848.54   44.437  3.3969 43.598  3.4103 0.8395042      4.813420  
1 1 1 22  -20 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 22  -19 0  o 9.9310  2.6651 984.795    521.739   920.226    747.331   1046.19    728.721   10.027  3.3172 10.457  3.2585 -0.4302540     4.649930  
1 1 1 22  -19 1  o 33.244  1.8019 10702.94   1152.53   9745.54    1364.94   13081.19   2151.26   31.690  2.2448 36.679  3.0650 -4.989038      3.799186  
1 1 1 22  -19 2  o 50.584  2.4715 24766.52   2407.04   25602.24   3442.96   23967.52   3366.47   51.373  3.4910 49.696  3.5307 1.677803       4.965203  
1 1 1 22  -19 3  o 79.383  2.8880 60929.21   4420.12   60133.80   6298.67   61701.00   6204.38   78.806  4.1533 79.835  4.0373 -1.029076      5.792229  
1 1 1 22  -19 4  o 54.952  2.1911 29204.68   2320.63   31872.28   3849.52   27681.81   2908.56   57.346  3.4925 53.468  2.8268 3.878288       4.493186  
1 1 1 22  -19 5  o 58.831  2.5692 33484.03   2911.94   33862.57   4150.95   33117.24   4086.02   59.106  3.6544 58.450  3.6378 0.6555786      5.156385  
1 1 1 22  -19 6  o 24.349  1.7183 5753.39    802.835   5631.06    946.120   6068.03    1517.34   24.061  2.0558 24.859  3.2375 -0.7976055     3.835034  
1 1 1 22  -19 7  o 32.091  2.3055 9995.64    1419.31   10691.24   2027.39   9327.06    1987.63   33.120  3.2099 30.894  3.3869 2.225193       4.666316  
1 1 1 22  -19 8  o 31.824  2.3126 9830.76    1411.58   8163.23    2009.64   11454.67   1983.18   28.841  3.6928 34.309  3.0240 -5.468552      4.772960  
1 1 1 22  -19 9  o 54.034  3.5209 28312.43   3654.14   0.0000     0.0000    28312.43   3654.14   ?       ?      54.034  3.5209 0.000000       3.520940  
1 1 1 22  -19 10 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 22  -18 0  o 97.019  3.1759 90986.84   5942.46   86197.80   8520.47   95522.51   8292.01   94.365  4.6901 99.367  4.3315 -5.001343      6.384261  
1 1 1 22  -18 1  o 30.658  2.3119 9127.58    1358.72   8513.70    1944.10   9713.75    1899.71   29.489  3.4808 31.559  3.1594 -2.070648      4.700794  
1 1 1 22  -18 2  o 38.152  1.7688 14085.46   1299.71   12275.49   2417.74   14821.10   1541.37   35.475  3.5779 39.124  2.0471 -3.649353      4.122140  
1 1 1 22  -18 3  o 29.554  2.3124 8485.78    1309.31   8606.85    1876.67   8370.96    1827.60   29.669  3.3329 29.259  3.2914 0.4098930      4.684220  
1 1 1 22  -18 4  o 119.350 3.6347 137672.91  8367.79   136454.41  11884.50  138870.91  11783.82  118.762 5.1943 119.815 5.1044 -1.052841      7.282497  
1 1 1 22  -18 5  o 10.892  2.6968 1191.01    564.225   1115.29    807.251   1263.33    788.934   10.849  3.4365 11.363  3.3603 -0.5133600     4.806371  
1 1 1 22  -18 6  o 76.484  2.8320 56563.48   4175.84   54772.86   5938.57   58314.80   5873.03   75.203  4.1045 77.613  3.9311 -2.409470      5.683394  
1 1 1 22  -18 7  o 36.049  1.7889 12579.33   1241.48   12296.31   1481.22   13247.59   2276.10   35.620  2.1635 36.899  3.2265 -1.279491      3.884734  
1 1 1 22  -18 8  o 30.962  1.7544 9286.66    1044.74   8718.59    1234.58   10719.55   1960.77   29.972  2.1472 33.175  3.0963 -3.202829      3.767907  
1 1 1 22  -18 9  o 6.8428  2.5398 344.612    446.823   102.627    611.597   621.634    654.377   6.8255  2.8304 8.6928  3.0957 -1.867320      4.194554  
1 1 1 22  -18 10 f 60.345  3.6288 35290.16   4209.46   0.0000     0.0000    35290.16   4209.46   ?       ?      60.345  3.6288 0.000000       3.628815  
1 1 1 22  -17 0  o 64.644  2.3778 40405.65   2963.45   40407.63   3847.72   40402.77   4646.20   64.615  3.0924 64.577  3.7416 0.3823090E-01  4.854123  
1 1 1 22  -17 1  o 95.819  3.1830 88752.63   5881.88   82478.09   8359.67   94904.29   8277.40   92.301  4.7053 99.044  4.3380 -6.742828      6.399882  
1 1 1 22  -17 2  o 81.372  2.7616 64009.63   4333.42   67220.72   5890.01   60220.47   6398.26   83.355  3.6679 78.859  4.2166 4.495819       5.588675  
1 1 1 22  -17 3  o 56.858  2.2142 31263.81   2426.65   32273.07   3990.29   30671.49   3056.89   57.700  3.5989 56.289  2.8211 1.411270       4.572773  
1 1 1 22  -17 4  o 54.311  2.5103 28542.97   2625.79   26715.22   3746.93   30306.79   3680.81   52.467  3.7221 55.919  3.4249 -3.451302      5.058024  
1 1 1 22  -17 5  o 67.574  2.6913 44162.21   3505.18   42536.85   4992.04   45742.82   4922.83   66.256  3.9189 68.727  3.7229 -2.470802      5.405387  
1 1 1 22  -17 6  o 10.623  2.6927 1131.88    553.052   1422.86    790.722   853.206    773.819   11.963  3.3105 9.8534  3.3760 2.109334       4.728245  
1 1 1 22  -17 7  o 23.126  2.3196 5216.32    1022.00   4909.98    1458.01   5512.22    1432.96   22.280  3.5041 23.676  3.2172 -1.395365      4.756962  
1 1 1 22  -17 8  o 5.7512  2.2741 170.298    373.886   20.988     532.915   315.036    524.690   6.1681  2.6054 7.0812  2.7239 -0.9130926     3.769362  
1 1 1 22  -17 9  o 67.422  2.6820 43963.17   3485.14   41121.99   4957.53   46739.28   4900.42   65.138  3.9596 69.476  3.6653 -4.338173      5.395637  
1 1 1 22  -17 10 o 61.413  2.3121 36469.98   2737.33   36094.02   4363.42   36713.95   3515.03   61.026  3.7201 61.590  2.9639 -0.5648193     4.756444  
1 1 1 22  -17 11 x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 22  -16 0  o 106.609 3.3846 109855.90  6959.51   108892.00  9878.87   110805.60  9805.99   106.084 4.8347 107.017 4.7566 -0.9334641     6.782320  
1 1 1 22  -16 1  f 92.392  3.1140 82521.18   5548.29   82972.26   7885.28   82078.89   7808.22   92.592  4.4226 92.092  4.4031 0.5000305      6.240719  
1 1 1 22  -16 2  o 21.217  2.3432 4399.90    944.164   4758.36    1352.86   4059.52    1318.30   21.956  3.2920 20.214  3.5039 1.741819       4.807749  
1 1 1 22  -16 3  o 48.595  1.7530 22831.75   1642.46   21324.35   2329.48   24321.96   2316.15   46.923  2.5806 50.131  2.3994 -3.207943      3.523708  
1 1 1 22  -16 4  o 107.311 3.3918 111306.80  7020.40   110047.10  9976.87   112542.30  9880.53   106.645 4.8570 107.854 4.7554 -1.209282      6.797330  
1 1 1 22  -16 5  o 29.879  1.7063 8648.32    980.458   8850.24    1890.01   8573.98    1146.84   30.093  3.3065 29.730  2.0092 0.3629990      3.869096  
1 1 1 22  -16 6  o 35.503  2.3236 12223.54   1584.41   11269.41   2260.48   13145.00   2221.43   33.983  3.4940 36.761  3.1597 -2.777107      4.710865  
1 1 1 22  -16 7  o 15.777  1.9482 2440.15    580.983   2776.84    717.487   1798.96    990.120   16.806  2.2685 13.445  3.6982 3.361397       4.338491  
1 1 1 22  -16 8  o 31.403  1.4160 9541.53    856.533   9064.24    1215.42   10012.43   1207.26   30.568  2.0711 32.142  1.9542 -1.573397      2.847476  
1 1 1 22  -16 9  o 22.020  1.7461 4711.64    736.490   4485.84    870.450   5280.61    1381.73   21.448  2.1296 23.170  3.1710 -1.721863      3.819740  
1 1 1 22  -16 10 o 54.538  2.4996 28780.95   2625.67   27819.38   3736.33   29719.12   3690.60   53.552  3.6343 55.369  3.4689 -1.817059      5.024057  
1 1 1 22  -16 11 o 93.340  4.3895 84312.77   7890.37   0.0000     0.0000    84312.77   7890.37   ?       ?      93.340  4.3895 0.000000       4.389538  
1 1 1 22  -15 0  o 21.248  2.3011 4410.68    929.205   4122.44    1345.56   4673.46    1284.73   20.368  3.5498 21.775  3.1462 -1.407814      4.743381  
1 1 1 22  -15 1  o 31.170  2.3110 9432.83    1381.20   7799.81    1969.06   11014.61   1937.93   28.179  3.7082 33.639  3.0150 -5.460541      4.779237  
1 1 1 22  -15 2  o 89.750  3.0619 77871.28   5299.35   80806.64   7535.09   74998.45   7454.39   91.379  4.2817 88.021  4.3992 3.358582       6.138939  
1 1 1 22  -15 3  o 65.357  2.6581 41314.40   3348.00   42329.24   4772.79   40331.25   4697.67   66.103  3.7541 64.517  3.7870 1.585999       5.332421  
1 1 1 22  -15 4  o 139.857 4.0590 189032.30  10951.55  188508.20  15541.42  189549.20  15434.78  139.603 5.7771 139.991 5.7212 -0.3879089     8.130602  
1 1 1 22  -15 5  o 44.619  2.3956 19279.46   2056.67   18473.97   2936.75   20054.75   2881.18   43.598  3.5178 45.453  3.3049 -1.854671      4.826676  
1 1 1 22  -15 6  o 39.247  3.3060 14979.25   2482.51   0.0000     0.0000    14979.25   2482.51   ?       ?      39.247  3.3060 0.000000       3.306008  
1 1 1 22  -15 7  o 53.963  2.4946 28178.98   2592.74   27793.59   3693.55   28553.36   3640.40   53.530  3.5937 54.266  3.4922 -0.7365990     5.011000  
1 1 1 22  -15 8  o 21.711  2.3194 4603.43    957.454   6003.86    1367.10   3255.26    1341.35   24.765  2.9142 18.010  3.9643 6.754995       4.920189  
1 1 1 22  -15 9  o 66.316  2.6572 42533.80   3396.20   48103.50   4833.78   37103.97   4772.70   70.491  3.5623 61.858  4.0169 8.633064       5.368957  
1 1 1 22  -15 10 o 72.053  2.7456 50203.65   3813.51   53656.64   5425.63   46832.23   5361.17   74.448  3.7862 69.527  4.0098 4.920967       5.514853  
1 1 1 22  -15 11 o 94.656  3.0963 86607.84   5652.33   84670.59   7920.70   88618.12   8068.56   93.538  4.3971 95.699  4.3773 -2.161255      6.204465  
1 1 1 22  -14 0  o 119.351 3.7238 137681.20  8572.64   138120.70  11868.52  137201.91  12395.76  119.488 5.1554 119.078 5.4044 0.4099045      7.468961  
1 1 1 22  -14 1  o 41.539  2.3696 16715.84   1893.05   18765.48   2698.58   14729.95   2656.28   43.968  3.2000 38.893  3.5765 5.074535       4.799130  
1 1 1 22  -14 2  o 70.342  2.7341 47850.95   3707.08   49723.50   5275.82   46024.84   5210.00   71.658  3.8263 68.927  3.9302 2.730362       5.485176  
1 1 1 22  -14 3  o 34.914  1.6961 11798.31   1140.18   12645.53   1355.61   9749.86    2107.91   36.136  1.9498 31.581  3.5157 4.554834       4.020170  
1 1 1 22  -14 4  o 139.457 4.0415 187952.09  10873.16  202462.20  15431.20  173644.20  15323.31  144.695 5.5324 133.969 5.9374 10.72652       8.115475  
1 1 1 22  -14 5  o 49.451  2.4459 23670.93   2328.57   22194.67   3325.14   25091.64   3261.97   47.805  3.6288 50.866  3.3391 -3.061005      4.931273  
1 1 1 22  -14 6  o 26.840  1.6448 6982.38    848.469   5940.77    1645.75   7359.46    990.209   24.547  3.5768 27.544  1.8727 -2.996861      4.037359  
1 1 1 22  -14 7  o 35.626  2.3163 12307.43   1585.01   12349.90   2263.00   12266.55   2220.69   35.607  3.3295 35.491  3.2769 0.1165276      4.671611  
1 1 1 22  -14 8  o 42.723  2.3715 17679.05   1948.94   15675.27   2777.00   19623.96   2735.91   40.128  3.6224 44.969  3.1706 -4.841557      4.814026  
1 1 1 22  -14 9  o 7.7985  2.5732 558.096    449.797   247.061    639.055   863.460    633.203   7.3837  2.9555 9.5628  3.0453 -2.179178      4.243621  
1 1 1 22  -14 10 o 38.403  1.8338 14273.08   1356.12   15792.97   2489.63   13631.87   1617.08   40.313  3.2247 37.506  2.2428 2.807014       3.927956  
1 1 1 22  -14 11 o 8.9127  2.6804 772.624    498.704   1008.56    683.010   503.200    729.868   10.234  3.1489 8.5542  3.2313 1.679644       4.511859  
1 1 1 22  -13 0  o 97.549  3.1631 91981.34   5951.00   99953.21   8353.60   83766.80   8479.78   101.652 4.2647 93.019  4.7360 8.632683       6.373214  
1 1 1 22  -13 1  o 111.114 3.4691 119333.40  7434.95   117133.80  10552.60  121501.60  10477.01  110.026 4.9792 112.069 4.8524 -2.042297      6.952546  
1 1 1 22  -13 2  o 26.793  1.6991 6959.44    874.612   6671.57    1024.08   7735.37    1681.30   26.206  2.0395 28.128  3.1491 -1.921701      3.751895  
1 1 1 22  -13 3  o 54.055  3.5863 28338.65   3722.62   28338.65   3722.62   0.0000     0.0000    54.055  3.5863 ?       ?      0.000000       3.586291  
1 1 1 22  -13 4  o 113.001 3.5075 123418.50  7645.08   116739.90  10859.52  129981.00  10764.66  109.834 5.1339 115.922 4.8190 -6.088020      7.041265  
1 1 1 22  -13 5  o 36.111  2.3256 12643.71   1613.21   11889.73   2309.77   13361.77   2254.10   34.918  3.4711 37.063  3.1799 -2.144779      4.707512  
1 1 1 22  -13 6  o 92.883  3.1113 83397.92   5572.99   85199.48   7928.62   81638.65   7835.02   93.831  4.3876 91.842  4.4305 1.988152       6.235397  
1 1 1 22  -13 7  o 69.114  2.3022 46176.26   3068.60   49104.75   4350.27   43276.17   4329.11   71.241  3.1699 66.861  3.3635 4.379959       4.621821  
1 1 1 22  -13 8  o 61.732  2.3527 36850.73   2799.74   33362.86   3619.68   42044.89   4417.21   58.693  3.2056 65.895  3.4835 -7.201916      4.733958  
1 1 1 22  -13 9  o 100.364 3.2519 97367.52   6294.71   94733.42   8939.95   99957.44   8864.64   98.938  4.6922 101.643 4.5274 -2.704788      6.520292  
1 1 1 22  -13 10 o 63.149  2.6113 38572.06   3177.70   40778.71   4526.56   36427.89   4462.02   64.884  3.6269 61.304  3.7874 3.580116       5.243877  
1 1 1 22  -13 11 o 69.285  2.7075 46423.64   3615.81   43840.48   5145.74   48943.13   5081.93   67.263  3.9791 71.097  3.7141 -3.834023      5.443130  
1 1 1 22  -12 0  o 61.001  2.6031 35996.65   3059.55   30478.36   4346.51   41416.28   4307.48   56.036  4.0437 65.402  3.4223 -9.366005      5.297462  
1 1 1 22  -12 1  o 81.838  2.9238 64753.68   4613.57   64726.19   6555.68   64780.65   6493.89   81.767  4.1653 81.803  4.1239 -0.3658295E-01 5.861398  
1 1 1 22  -12 2  o 64.302  2.6458 39992.64   3278.60   35935.25   4665.72   43950.41   4608.09   60.874  3.9908 67.372  3.5543 -6.498161      5.344111  
1 1 1 22  -12 3  o 73.358  3.9703 52115.45   5603.74   52115.45   5603.74   0.0000     0.0000    73.358  3.9703 ?       ?      0.000000       3.970285  
1 1 1 22  -12 4  o 75.623  2.8139 55297.53   4102.35   58412.57   5844.56   52272.43   5759.57   77.679  3.9086 73.463  4.0756 4.216019       5.646918  
1 1 1 22  -12 5  o 78.409  2.6737 59433.64   4042.67   64141.43   5460.31   53722.41   6014.13   81.428  3.4803 74.471  4.1987 6.956627       5.453601  
1 1 1 22  -12 6  o 55.394  2.1301 29673.67   2274.54   30906.68   2876.77   27617.39   3715.03   56.513  2.6432 53.357  3.6269 3.156555       4.487825  
1 1 1 22  -12 7  o 76.764  2.6282 56966.75   3890.53   62093.68   5235.14   50642.44   5814.41   80.119  3.3911 72.299  4.1822 7.819969       5.384274  
1 1 1 22  -12 8  o 99.433  3.2034 95567.63   6143.42   96932.72   8695.53   94207.21   8680.70   100.091 4.5101 98.668  4.5680 1.422752       6.419350  
1 1 1 22  -12 9  o 40.756  1.5671 16062.92   1231.14   17742.28   1753.91   14431.75   1728.56   42.812  2.1280 38.590  2.3303 4.222851       3.155748  
1 1 1 22  -12 10 o 29.856  2.2921 8657.86    1311.45   6786.60    1872.09   10461.07   1837.74   26.239  3.8054 32.784  2.9336 -6.545053      4.804957  
1 1 1 22  -12 11 o 46.648  2.4038 21067.88   2158.25   22680.16   3080.60   19513.68   3024.62   48.351  3.3193 44.816  3.5230 3.534752       4.840381  
1 1 1 22  -11 0  o 108.944 3.4319 114719.30  7211.56   104895.20  10224.04  124446.50  10173.52  104.102 5.1011 113.430 4.6541 -9.327980      6.905193  
1 1 1 22  -11 1  o 52.090  2.0991 26243.37   2107.32   25601.73   2631.84   27389.66   3517.72   51.423  2.6592 53.147  3.4458 -1.724762      4.352615  
1 1 1 22  -11 2  f 70.657  2.7372 48279.11   3727.91   49072.63   5307.02   47506.15   5237.79   71.183  3.8751 70.034  3.8879 1.149490       5.489314  
1 1 1 22  -11 3  o 78.154  2.8568 59058.29   4304.57   62856.72   6125.64   55352.83   6050.21   80.585  3.9481 75.599  4.1601 4.986679       5.735343  
1 1 1 22  -11 4  o 43.124  1.6112 17981.83   1339.46   17986.06   1901.30   17977.65   1887.34   43.098  2.2926 43.089  2.2762 0.9227753E-02  3.230632  
1 1 1 22  -11 5  f 73.633  3.4593 52469.45   4905.45   52469.45   4905.45   0.0000     0.0000    73.633  3.4593 ?       ?      0.000000       3.459316  
1 1 1 22  -11 6  o 88.605  3.0363 75897.51   5187.86   76760.75   7390.62   75058.98   7284.03   89.056  4.3100 88.061  4.2961 0.9943619      6.085431  
1 1 1 22  -11 7  o 58.368  2.5601 32959.43   2878.76   27856.93   4110.90   37869.40   4032.60   53.562  4.0032 62.535  3.3514 -8.972721      5.220819  
1 1 1 22  -11 8  o 80.298  2.7691 62333.78   4287.74   57588.20   5826.79   67938.39   6332.24   77.127  3.9249 83.788  3.9242 -6.661224      5.550145  
1 1 1 22  -11 9  o 62.569  2.3473 37855.07   2831.32   36156.58   3668.59   40356.97   4452.48   61.112  3.1187 64.549  3.5859 -3.436764      4.752357  
1 1 1 22  -11 10 o 36.182  2.3200 12692.85   1612.53   12313.49   2306.65   13055.47   2255.16   35.548  3.4014 36.629  3.2208 -1.081192      4.684377  
1 1 1 22  -11 11 o 27.076  2.2949 7129.99    1188.70   7372.91    1696.58   6895.76    1666.00   27.439  3.2657 26.516  3.3264 0.9231396      4.661522  
1 1 1 22  -10 0  o 168.675 4.6921 274940.09  15269.42  280897.00  21622.08  269013.69  21566.47  170.432 6.5816 166.777 6.7097 3.654617       9.398812  
1 1 1 22  -10 1  o 34.481  2.3207 11532.61   1536.35   11993.36   2189.28   11085.54   2156.54   35.091  3.2681 33.716  3.3565 1.374870       4.684756  
1 1 1 22  -10 2  o 51.396  2.4734 25566.39   2447.79   23310.28   3487.41   27757.18   3436.55   48.993  3.7136 53.511  3.3421 -4.518383      4.996037  
1 1 1 22  -10 3  o 75.074  2.8082 54498.58   4064.21   55251.69   5786.17   53765.19   5709.92   75.539  3.9804 74.513  3.9824 1.026054       5.630576  
1 1 1 22  -10 4  o 94.330  3.0824 86013.55   5607.72   89307.98   7836.06   82555.35   8028.47   96.078  4.2336 92.354  4.5151 3.724312       6.189477  
1 1 1 22  -10 5  o 26.689  1.6860 6905.61    864.575   6662.29    1012.93   7558.58    1659.33   26.189  2.0183 27.801  3.1458 -1.611416      3.737621  
1 1 1 22  -10 6  o 71.934  2.7537 50038.09   3818.35   51912.21   5452.15   48234.05   5349.25   73.220  3.8695 70.567  3.9409 2.653053       5.522982  
1 1 1 22  -10 7  o 27.096  2.3015 7140.79    1192.96   6124.30    1712.94   8098.18    1662.40   24.918  3.6693 28.800  3.0344 -3.882442      4.761495  
1 1 1 22  -10 8  f 25.053  1.6305 6086.33    784.614   6523.28    932.612   5027.89    1451.49   25.924  1.8755 22.561  3.4400 3.362522       3.918062  
1 1 1 22  -10 9  o 88.136  2.9531 75092.10   5019.32   74096.33   7335.45   75968.80   6882.92   87.491  4.3552 88.607  4.0329 -1.116547      5.935607  
1 1 1 22  -10 10 o 68.786  2.5050 45748.90   3322.07   49900.76   5157.30   42804.42   4343.15   71.791  3.7327 66.494  3.3934 5.297020       5.044593  
1 1 1 22  -10 11 o 16.869  2.3166 2799.40    734.774   0.0000     0.0000    2799.40    734.774   ?       ?      16.869  2.3166 0.000000       2.316561  
1 1 1 22  -9  0  o 81.767  2.7995 64633.98   4414.15   65613.59   6554.17   63820.79   5971.53   82.328  4.1355 81.209  3.8183 1.119881       5.628692  
1 1 1 22  -9  1  o 72.089  2.5447 50243.76   3537.15   46195.56   5427.53   53232.50   4663.53   69.046  4.0887 74.177  3.2635 -5.130638      5.231388  
1 1 1 22  -9  2  o 7.7574  2.5473 554.706    440.961   286.210    625.449   820.071    621.792   7.4426  2.9417 9.3636  3.0213 -1.920956      4.216899  
1 1 1 22  -9  3  o 55.833  2.5260 30163.11   2716.60   29526.27   3875.34   30778.40   3809.21   55.176  3.6575 56.348  3.5180 -1.171711      5.074831  
1 1 1 22  -9  4  o 39.909  1.8074 15411.32   1389.38   15698.08   1669.46   14765.19   2505.99   40.263  2.1549 38.959  3.3637 1.303722       3.994736  
1 1 1 22  -9  5  o 105.925 3.3756 108452.80  6896.54   105703.40  9836.64   111110.90  9671.82   104.513 4.8871 107.168 4.6845 -2.654671      6.769672  
1 1 1 22  -9  6  o 32.013  1.6776 9923.26    1033.56   10127.37   1219.56   9402.96    1947.11   32.326  1.9628 31.031  3.2997 1.295158       3.839334  
1 1 1 22  -9  7  o 43.982  1.9108 18714.08   1619.16   18668.20   1977.66   18807.34   2819.94   43.907  2.3408 44.006  3.3432 -0.9909821E-01 4.081167  
1 1 1 22  -9  8  o 51.341  2.4703 25511.39   2442.13   24661.78   3500.17   26317.32   3409.02   50.408  3.6196 52.095  3.4072 -1.687229      4.970983  
1 1 1 22  -9  9  o 95.104  4.5157 87534.48   8270.15   87534.48   8270.15   0.0000     0.0000    95.104  4.5157 ?       ?      0.000000       4.515704  
1 1 1 22  -9  10 o 84.120  4.1641 68494.81   6743.69   0.0000     0.0000    68494.81   6743.69   ?       ?      84.120  4.1641 0.000000       4.164114  
1 1 1 22  -9  11 o 26.300  2.3085 6730.27    1160.62   6359.57    1669.87   7076.68    1614.26   25.426  3.4931 26.886  3.1699 -1.460005      4.716951  
1 1 1 22  -8  0  o 79.830  2.8981 61617.11   4460.59   64590.56   6324.35   58673.79   6292.21   81.688  4.0213 77.838  4.2014 3.850372       5.815719  
1 1 1 22  -8  1  o 57.303  2.5542 31769.55   2819.46   29864.15   4009.93   33632.58   3965.10   55.485  3.7645 58.914  3.5008 -3.428192      5.140756  
1 1 1 22  -8  2  f 36.477  2.3324 12900.61   1634.47   12171.86   2333.12   13602.94   2290.44   35.335  3.4635 37.396  3.2022 -2.061657      4.717010  
1 1 1 22  -8  3  o 19.298  2.3577 3649.50    860.428   3601.56    1230.39   3695.38    1203.70   19.015  3.4786 19.285  3.3537 -0.2693100     4.832036  
1 1 1 22  -8  4  o 64.154  2.6428 39809.64   3267.33   39004.80   4661.72   40586.76   4580.75   63.441  3.8226 64.728  3.6797 -1.286610      5.305891  
1 1 1 22  -8  5  o 87.379  3.0172 73812.49   5083.77   77059.23   7245.73   70664.55   7134.64   89.234  4.2165 85.436  4.3383 3.797394       6.049819  
1 1 1 22  -8  6  o 38.490  2.3432 14358.17   1733.53   13037.31   2486.51   15607.33   2418.07   36.571  3.5659 40.080  3.1493 -3.508797      4.757467  
1 1 1 22  -8  7  o 6.8568  2.4328 389.711    403.804   567.750    571.408   212.097    570.724   8.2201  2.8961 6.9504  2.7892 1.269685       4.020822  
1 1 1 22  -8  8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 22  -8  9  o 13.564  2.5945 1836.34    654.865   2786.98    942.170   947.827    910.863   16.732  3.0272 10.512  3.6599 6.219914       4.749615  
1 1 1 22  -8  10 o 38.879  2.3572 14649.35   1761.57   13920.37   2533.78   15331.35   2450.78   37.806  3.5105 39.716  3.2230 -1.909908      4.765602  
1 1 1 22  -7  0  o 66.327  2.6862 42548.81   3433.60   43032.54   4869.07   42070.31   4842.73   66.649  3.7986 65.896  3.8218 0.7531586      5.388477  
1 1 1 22  -7  1  o 16.063  1.8774 2525.54    571.432   2707.63    688.930   2124.04    1023.00   16.600  2.2033 14.548  3.6482 2.051909       4.261905  
1 1 1 22  -7  2  o 40.048  2.3604 15540.73   1817.46   16073.67   2596.01   15028.40   2545.30   40.663  3.3351 39.305  3.3862 1.357956       4.752777  
1 1 1 22  -7  3  o 50.952  2.4703 25127.51   2423.56   24085.99   3461.90   26128.57   3393.98   49.812  3.6235 51.907  3.4045 -2.094715      4.971985  
1 1 1 22  -7  4  o 105.265 3.3524 107103.90  6806.33   110712.60  9683.56   103580.30  9568.67   106.975 4.6988 103.460 4.8022 3.514763       6.718584  
1 1 1 22  -7  5  o 65.194  2.6581 41109.36   3339.67   41478.02   4772.74   40755.68   4674.78   65.431  3.7934 64.859  3.7481 0.5715408      5.332737  
1 1 1 22  -7  6  o 61.242  2.6108 36281.80   3080.73   33263.79   4400.94   39181.73   4313.99   58.562  3.9138 63.603  3.5260 -5.040390      5.267836  
1 1 1 22  -7  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 22  -7  8  o 123.737 3.7246 147975.20  8890.34   148415.20  12659.16  147547.00  12488.26  123.863 5.3045 123.502 5.2479 0.3610535      7.461782  
1 1 1 22  -7  9  o 30.067  2.3228 8781.49    1338.33   7533.06    1930.29   9937.18    1857.21   27.685  3.7031 31.935  3.0483 -4.249544      4.796401  
1 1 1 22  -7  10 o 99.643  3.2498 95974.69   6245.32   97422.08   8916.01   94580.46   8750.75   100.339 4.6135 98.863  4.5959 1.476501       6.512093  
1 1 1 22  -6  0  o 29.191  1.7195 8256.42    965.046   8932.42    1866.06   8009.62    1127.53   30.241  3.2460 28.728  2.0457 1.512915       3.836810  
1 1 1 22  -6  1  o 87.874  2.9500 74645.80   4999.21   75746.69   7313.34   73680.18   6849.34   88.465  4.2935 87.257  4.0759 1.207520       5.920043  
1 1 1 22  -6  2  o 8.7848  2.4352 767.081    427.473   518.533    595.785   1030.79    613.689   8.1168  2.9459 10.225  2.9470 -2.108331      4.166858  
1 1 1 22  -6  3  o 40.324  2.3646 15755.32   1833.38   15164.41   2624.67   16318.37   2562.05   39.476  3.4783 40.979  3.2643 -1.503311      4.770186  
1 1 1 22  -6  4  f 83.021  2.9482 66638.32   4719.46   66501.05   6730.83   66771.07   6619.22   82.881  4.2191 83.053  4.1399 -0.1725159     5.910977  
1 1 1 22  -6  5  o 52.998  3.6042 27246.83   3666.92   27246.83   3666.92   0.0000     0.0000    52.998  3.6042 ?       ?      0.000000       3.604191  
1 1 1 22  -6  6  o 44.249  3.3893 19017.61   2874.29   0.0000     0.0000    19017.61   2874.29   ?       ?      44.249  3.3893 0.000000       3.389313  
1 1 1 22  -6  7  o 124.295 3.7384 149312.59  8963.37   149073.20  12763.12  149545.50  12590.87  124.136 5.3363 124.337 5.2554 -0.2002945     7.489725  
1 1 1 22  -6  8  o 54.809  2.1962 29053.87   2319.94   32197.18   3874.48   27297.00   2896.60   57.638  3.4972 53.093  2.8353 4.545063       4.502148  
1 1 1 22  -6  9  o 72.689  2.7773 51093.73   3891.53   53197.25   5579.94   49101.72   5430.03   74.121  3.9120 71.199  3.9647 2.921524       5.569822  
1 1 1 22  -5  0  o 46.905  2.4396 21301.83   2202.33   20295.76   3121.03   22299.59   3108.13   45.707  3.5639 47.937  3.3790 -2.229755      4.911119  
1 1 1 22  -5  1  o 46.788  2.4359 21195.12   2193.38   21131.79   3120.32   21256.98   3083.82   46.651  3.4887 46.793  3.4365 -0.1426163     4.897024  
1 1 1 22  -5  2  o 58.272  2.5690 32852.63   2883.96   32942.30   4113.00   32765.91   4044.92   58.293  3.6722 58.139  3.6205 0.1536560      5.156842  
1 1 1 22  -5  3  o 109.903 3.4545 116747.40  7322.88   113490.00  10410.47  119937.80  10302.62  108.297 4.9910 111.346 4.8025 -3.048546      6.926355  
1 1 1 22  -5  4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 22  -5  5  o 90.225  3.0768 78696.70   5353.31   83564.33   7640.51   74002.95   7502.80   92.929  4.2688 87.430  4.4583 5.499290       6.172418  
1 1 1 22  -5  6  o 40.482  2.3953 15879.85   1864.30   14503.87   2681.51   17167.20   2593.71   38.585  3.6417 42.042  3.2190 -3.456913      4.860457  
1 1 1 22  -5  7  o 57.482  2.5523 31968.24   2826.25   37303.63   4065.25   26977.08   3931.93   62.062  3.4049 52.713  3.8898 9.348530       5.169501  
1 1 1 22  -5  8  o 61.349  2.6120 36408.40   3087.54   36410.95   4438.95   36406.01   4297.38   61.291  3.7684 61.294  3.6469 -0.3181458E-02 5.244112  
1 1 1 22  -5  9  o 42.910  2.3975 17834.52   1978.83   18608.53   2858.42   17122.18   2742.18   43.767  3.4087 41.971  3.4125 1.795647       4.823349  
1 1 1 22  -4  0  o 31.190  1.7595 9423.55    1055.52   10671.66   2012.28   8949.79    1239.76   33.091  3.1882 30.370  2.1273 2.721062       3.832775  
1 1 1 22  -4  1  o 44.438  1.9423 19104.38   1662.80   18777.58   2023.29   19784.40   2918.59   44.033  2.3882 45.139  3.3724 -1.105705      4.132400  
1 1 1 22  -4  2  o 71.862  3.9571 50017.02   5470.52   50017.02   5470.52   0.0000     0.0000    71.862  3.9571 ?       ?      0.000000       3.957096  
1 1 1 22  -4  3  o 179.059 6.9624 310061.41  24030.26  0.0000     0.0000    310061.41  24030.26  ?       ?      179.059 6.9624 0.000000       6.962436  
1 1 1 22  -4  4  o 21.500  2.4575 4521.81    1002.07   5211.75    1430.07   3856.26    1404.56   22.996  3.3158 19.646  3.8397 3.350216       5.073282  
1 1 1 22  -4  5  o 20.628  2.0112 4147.83    791.022   6502.74    1459.99   3169.31    941.124   25.778  2.9880 17.901  2.8152 7.877602       4.105325  
1 1 1 22  -4  6  o 51.635  2.4943 25804.81   2479.91   28550.62   3568.00   23238.72   3449.26   54.268  3.4219 48.920  3.6780 5.348774       5.023612  
1 1 1 22  -4  7  o 75.415  2.8248 54995.43   4106.86   57688.02   5893.47   52453.60   5726.10   77.192  3.9667 73.592  4.0445 3.599258       5.665076  
1 1 1 22  -4  8  o 20.246  2.4164 4014.51    926.185   4172.19    1362.62   3879.10    1262.73   20.490  3.5734 19.759  3.4338 0.7311497      4.955813  
1 1 1 22  -3  0  o 16.272  2.4998 2616.14    760.465   2954.46    1074.23   2276.27    1076.69   17.197  3.3551 15.057  3.7238 2.139740       5.012309  
1 1 1 22  -3  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 22  -3  2  o 167.024 4.9515 269612.69  15953.85  268529.19  21305.44  270995.69  24071.19  166.630 6.6340 167.359 7.4664 -0.7296448     9.987892  
1 1 1 22  -3  3  o 77.831  2.8719 58573.54   4309.25   58981.16   6142.55   58178.50   6046.98   78.048  4.0895 77.515  4.0535 0.5324554      5.758075  
1 1 1 22  -3  4  o 34.068  2.3694 11261.22   1549.19   11271.03   2219.37   11251.90   2163.46   33.993  3.4275 33.972  3.3407 0.2050018E-01  4.786284  
1 1 1 22  -3  5  o 73.689  2.8006 52508.12   3978.23   56566.69   5693.80   48637.10   5560.69   76.441  3.8696 70.854  4.0811 5.586655       5.623952  
1 1 1 22  -3  6  o 55.993  2.5491 30336.29   2749.23   32537.20   3954.38   28277.20   3824.85   57.940  3.5511 53.989  3.6906 3.950588       5.121617  
1 1 1 22  -3  7  o 67.820  2.6980 44483.27   3526.62   52944.69   5075.21   36583.17   4903.98   73.962  3.5637 61.411  4.1595 12.55076       5.477338  
1 1 1 22  -3  8  o 46.274  2.0803 20717.98   1854.30   27713.48   3276.94   17422.90   2249.01   53.478  3.1874 42.388  2.7624 11.09035       4.217899  
1 1 1 22  -2  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 22  -2  1  o 33.441  2.4082 10854.31   1544.82   9879.89    2187.08   11824.50   2182.34   31.781  3.6284 34.840  3.2822 -3.058771      4.892653  
1 1 1 22  -2  2  o 175.457 4.8515 297491.31  16423.29  294022.19  23269.33  300934.81  23183.01  174.361 6.9242 176.406 6.8178 -2.045074      9.717385  
1 1 1 22  -2  3  o 44.933  2.4336 19552.35   2103.86   20873.46   3005.85   18283.60   2945.68   46.371  3.3797 43.369  3.5480 3.001732       4.900081  
1 1 1 22  -2  4  o 57.733  2.5745 32248.54   2863.23   32720.53   4097.22   31798.04   4002.86   58.096  3.6706 57.270  3.6380 0.8260345      5.168050  
1 1 1 22  -2  5  o 100.802 3.2729 98219.26   6362.94   105087.50  9075.25   91578.37   8923.78   104.224 4.5195 97.269  4.7650 6.954620       6.567487  
1 1 1 22  -2  6  o 47.653  2.4535 21985.61   2250.29   24771.20   3242.81   19398.39   3125.22   50.539  3.3412 44.672  3.6545 5.867081       4.951684  
1 1 1 22  -2  7  o 66.525  2.6842 42803.32   3441.39   48811.75   4955.42   37206.04   4782.88   71.006  3.6257 61.943  4.0199 9.063019       5.413468  
1 1 1 22  -1  0  o 27.192  1.9753 7177.26    1030.24   6355.73    1236.67   9040.58    1862.46   25.529  2.5421 30.429  3.2181 -4.899290      4.100992  
1 1 1 22  -1  1  o 37.440  2.4170 13591.93   1738.29   13406.33   2463.22   13776.06   2453.44   37.098  3.4787 37.617  3.4144 -0.5184021     4.874372  
1 1 1 22  -1  2  o 84.686  2.9918 69336.73   4885.27   71592.95   6942.02   67123.19   6876.07   86.004  4.1922 83.265  4.2906 2.739624       5.998676  
1 1 1 22  -1  3  f 37.340  2.3847 13517.84   1710.65   14359.26   2447.30   12713.95   2392.10   38.418  3.3314 36.120  3.4720 2.298798       4.811783  
1 1 1 22  -1  4  o 60.332  2.6058 35213.54   3029.02   37096.70   4331.36   33411.06   4237.56   61.875  3.6408 58.703  3.7576 3.172695       5.232159  
1 1 1 22  -1  5  o 43.638  1.9542 18424.46   1642.66   18542.97   2918.01   18369.47   1987.50   43.683  3.4879 43.552  2.3720 0.1310120      4.218054  
1 1 1 22  -1  6  o 26.878  2.3686 7029.72    1216.86   6063.17    1756.28   7922.12    1687.59   24.774  3.7914 28.473  3.1201 -3.699221      4.910137  
1 1 1 22  0   0  o 86.810  2.9448 72850.94   4929.75   77163.03   7207.95   69061.20   6757.30   89.295  4.1915 84.468  4.1551 4.826912       5.902018  
1 1 1 22  0   1  f 51.622  2.5225 25792.91   2507.11   24178.65   3551.80   27395.94   3539.43   49.902  3.7121 53.152  3.4670 -3.250214      5.079394  
1 1 1 22  0   2  o 72.208  2.7901 50421.85   3883.47   50358.06   5519.83   50484.38   5464.70   72.106  3.9793 72.200  3.9341 -0.9313202E-01 5.595723  
1 1 1 22  0   3  o 47.426  2.4639 21776.83   2248.91   22876.74   3218.94   20728.02   3143.29   48.551  3.4557 46.196  3.5506 2.355659       4.954608  
1 1 1 22  0   4  f 67.405  2.7089 43941.90   3519.07   45440.77   5031.42   42506.50   4923.76   68.493  3.8189 66.235  3.8661 2.258186       5.434176  
1 1 1 22  0   5  o 47.560  2.4554 21899.39   2247.63   26596.94   3236.50   17523.39   3123.77   52.384  3.2147 42.425  3.8547 9.958927       5.019249  
1 1 1 22  1   0  o 60.869  2.3592 35830.08   2767.97   38215.28   4401.28   34269.43   3560.15   62.804  3.6444 59.492  3.1095 3.311848       4.790697  
1 1 1 22  1   1  o 62.559  2.6574 37858.71   3203.18   40792.44   4541.31   34954.09   4518.73   64.895  3.6382 60.038  3.9187 4.856621       5.347198  
1 1 1 22  1   2  o 38.269  3.4682 14257.27   2535.39   14257.27   2535.39   0.0000     0.0000    38.269  3.4682 ?       ?      0.000000       3.468238  
1 1 1 22  1   3  o 40.681  2.4068 16036.07   1882.39   17319.52   2694.80   14813.09   2630.56   42.220  3.3320 39.008  3.5301 3.212322       4.854286  
1 1 1 22  1   4  o 38.785  2.3938 14580.67   1784.24   15851.47   2562.40   13384.60   2485.92   40.381  3.3150 37.065  3.5150 3.316395       4.831553  
1 1 1 22  2   0  o 18.602  3.8450 3465.77    1335.66   3465.77    1335.66   0.0000     0.0000    18.602  3.8450 ?       ?      0.000000       3.845042  
1 1 1 22  2   1  o 100.872 3.2866 98355.70   6393.81   103862.30  9041.20   92846.60   9043.23   103.613 4.5293 97.941  4.7957 5.672409       6.596478  
1 1 1 22  2   2  o 78.527  2.8856 59624.48   4368.70   65181.79   6198.81   54140.21   6157.95   82.067  3.9226 74.756  4.2833 7.310448       5.808035  
1 1 1 22  2   3  o 36.163  2.3935 12683.45   1662.20   14093.26   2389.74   11362.13   2313.52   38.062  3.2831 34.117  3.5638 3.945202       4.845582  
1 1 1 22  3   0  o 72.386  2.7989 50670.63   3905.33   54779.86   5509.90   46522.18   5536.13   75.224  3.8051 69.287  4.1565 5.937134       5.635212  
1 1 1 22  3   1  o 57.231  2.5840 31692.08   2848.58   33355.49   4025.12   30023.07   4031.90   58.665  3.5697 55.633  3.7751 3.032604       5.195580  
1 1 1 22  3   2  o 24.004  2.5745 5627.74    1174.84   7335.84    1733.96   4178.15    1597.38   27.359  3.3518 20.428  4.1897 6.930342       5.365445  
1 1 1 22  4   0  o 82.462  2.9602 65745.96   4706.59   71540.40   6632.50   59868.22   6680.00   85.982  4.0053 78.617  4.4176 7.365005       5.963016  
1 1 1 23  -21 0  o 10.248  2.8818 1041.18    594.055   653.892    884.890   1358.93    801.523   9.5458  3.5681 11.733  3.3637 -2.186996      4.903616  
1 1 1 23  -21 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 23  -21 2  o 38.338  2.3846 14247.11   1756.78   13949.48   2539.91   14520.10   2432.51   37.845  3.5153 38.638  3.2912 -0.7925911     4.815588  
1 1 1 23  -21 3  o 72.825  2.4236 51266.85   3403.75   51036.38   4822.79   51495.59   4804.53   72.619  3.4487 72.947  3.4200 -0.3280563     4.856959  
1 1 1 23  -20 0  o 30.239  3.2722 8932.82    1880.49   0.0000     0.0000    8932.82    1880.49   ?       ?      30.239  3.2722 0.000000       3.272210  
1 1 1 23  -20 1  o 42.387  2.3923 17404.26   1950.39   17227.79   2792.09   17572.44   2725.66   42.097  3.4650 42.528  3.3456 -0.4313889     4.816594  
1 1 1 23  -20 2  o 81.748  2.9356 64611.97   4626.91   62561.80   6597.62   66596.16   6490.56   80.379  4.2655 82.948  4.0642 -2.568359      5.891699  
1 1 1 23  -20 3  o 78.652  2.8806 59813.93   4368.00   60425.38   6230.66   59222.99   6125.26   79.000  4.0979 78.209  4.0694 0.7905960      5.775230  
1 1 1 23  -20 4  f 11.521  2.4133 1330.05    519.725   1323.97    844.972   1333.75    659.161   11.655  3.4853 11.534  2.9484 0.1209402      4.565116  
1 1 1 23  -20 5  o 91.753  3.1056 81383.24   5495.01   82274.00   7821.57   80515.09   7721.64   92.201  4.4054 91.208  4.3967 0.9927521      6.224029  
1 1 1 23  -19 0  o 85.927  3.0061 71382.05   4980.75   69687.77   7091.89   73031.17   6996.76   84.842  4.3428 86.866  4.1831 -2.024429      6.029750  
1 1 1 23  -19 1  o 38.306  2.3579 14222.13   1735.85   13280.56   2483.83   15121.02   2426.88   36.918  3.5266 39.442  3.2140 -2.523712      4.771463  
1 1 1 23  -19 2  o 6.3419  2.4213 263.078    412.485   405.101    559.911   94.517     609.985   7.5616  2.8358 6.7942  2.8228 0.7673240      4.001258  
1 1 1 23  -19 3  o 65.651  2.6715 41686.42   3380.02   43116.95   4827.62   40310.90   4733.90   66.717  3.7621 64.499  3.8175 2.217873       5.359770  
1 1 1 23  -19 4  o 44.811  1.9319 19425.86   1667.91   19658.68   2041.16   18958.01   2893.44   45.059  2.3538 44.177  3.4180 0.8819809      4.150083  
1 1 1 23  -19 5  o 71.587  2.7584 49557.56   3806.34   51834.42   5426.89   47352.93   5340.11   73.166  3.8543 69.916  3.9713 3.250092       5.534192  
1 1 1 23  -19 6  o 27.934  3.2753 7638.27    1733.42   0.0000     0.0000    7638.27    1733.42   ?       ?      27.934  3.2753 0.000000       3.275348  
1 1 1 23  -19 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 23  -18 0  o 89.068  2.8969 76683.30   4976.27   76006.21   7042.67   77358.42   7032.36   88.625  4.1262 89.413  4.0834 -0.7885361     5.805092  
1 1 1 23  -18 1  o 57.380  2.5553 31854.73   2824.48   32607.32   4031.85   31129.45   3958.00   57.998  3.6177 56.662  3.6362 1.335999       5.129291  
1 1 1 23  -18 2  o 10.905  2.4192 1193.69    496.129   1309.43    645.937   1027.19    774.767   11.428  2.9173 10.472  3.3720 0.9560719      4.458813  
1 1 1 23  -18 3  o 59.757  2.5863 34544.99   2977.59   34947.23   4254.27   34158.73   4168.93   60.047  3.6864 59.365  3.6540 0.6818542      5.190542  
1 1 1 23  -18 4  o 45.297  2.4130 19868.65   2103.20   19849.00   3009.37   19887.41   2940.57   45.205  3.4737 45.256  3.3892 -0.5039597E-01 4.853162  
1 1 1 23  -18 5  o 63.348  2.1437 38793.82   2618.73   42509.56   3717.16   35132.43   3689.87   66.287  2.9108 60.235  3.1833 6.051552       4.313507  
1 1 1 23  -18 6  o 42.628  1.8798 17580.30   1543.71   17872.17   1875.68   16967.55   2717.69   42.962  2.2687 41.781  3.3974 1.180977       4.085325  
1 1 1 23  -18 7  o 8.7165  3.0322 652.647    625.126   0.0000     0.0000    652.647    625.126   ?       ?      8.7165  3.0322 0.000000       3.032150  
1 1 1 23  -18 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 23  -17 0  o 89.086  3.0595 76723.94   5255.86   75602.98   7471.87   77821.81   7394.56   88.376  4.3917 89.672  4.2824 -1.295906      6.133941  
1 1 1 23  -17 1  o 142.132 4.1176 195230.59  11290.44  189059.80  16016.15  201326.50  15918.50  139.800 5.9458 144.281 5.7243 -4.480972      8.253564  
1 1 1 23  -17 2  o 34.596  2.3226 11609.25   1542.78   13628.72   2209.44   9687.73    2155.20   37.442  3.0829 31.468  3.6118 5.974064       4.748584  
1 1 1 23  -17 3  o 57.250  1.9780 31685.76   2183.64   32601.98   3097.48   30780.53   3078.86   58.040  2.7715 56.388  2.8364 1.651665       3.965621  
1 1 1 23  -17 4  o 43.004  2.3896 17912.38   1976.72   17293.59   2828.30   18503.27   2763.82   42.174  3.5042 43.650  3.3032 -1.475632      4.815611  
1 1 1 23  -17 5  o 69.598  3.8978 46919.40   5218.06   46919.40   5218.06   0.0000     0.0000    69.598  3.8978 ?       ?      0.000000       3.897823  
1 1 1 23  -17 6  o 8.1131  2.6137 616.406    465.436   603.464    665.431   628.803    651.249   8.6638  3.1175 8.7089  3.0896 -0.4504204E-01 4.389108  
1 1 1 23  -17 7  o 39.343  1.8828 14980.37   1426.37   17573.09   2603.04   13867.82   1705.15   42.541  3.1917 37.824  2.3459 4.716492       3.961088  
1 1 1 23  -17 8  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 23  -16 0  o 27.223  2.3077 7207.56    1201.81   8774.27    1716.56   5701.21    1683.17   29.994  3.0038 24.012  3.7524 5.982389       4.806607  
1 1 1 23  -16 1  o 63.780  2.3862 39334.30   2933.92   42100.82   4657.90   37514.79   3777.47   65.928  3.6729 62.251  3.1524 3.677555       4.840222  
1 1 1 23  -16 2  o 43.811  2.3991 18589.42   2022.12   16283.32   2886.16   20812.87   2833.97   40.898  3.6939 46.317  3.1877 -5.418446      4.879198  
1 1 1 23  -16 3  o 73.187  2.5935 51786.60   3659.83   51971.61   5597.04   51648.40   4837.26   73.256  3.9711 73.055  3.4383 0.2017899      5.252744  
1 1 1 23  -16 4  o 64.653  3.7961 40501.09   4718.91   40501.09   4718.91   0.0000     0.0000    64.653  3.7961 ?       ?      0.000000       3.796132  
1 1 1 23  -16 5  o 74.915  2.4791 54251.68   3581.73   53876.82   5072.55   54624.42   5058.15   74.613  3.5303 75.132  3.4957 -0.5186691     4.968183  
1 1 1 23  -16 6  o 36.397  2.3306 12844.53   1629.63   13193.94   2330.68   12510.31   2279.46   36.816  3.3135 35.840  3.3315 0.9760780      4.698714  
1 1 1 23  -16 7  o 72.078  2.7569 50238.63   3830.51   53236.17   5455.73   47324.39   5379.38   74.153  3.8226 69.893  4.0021 4.260040       5.534403  
1 1 1 23  -16 8  o 13.813  3.2860 1916.79    863.759   0.0000     0.0000    1916.79    863.759   ?       ?      13.813  3.2860 0.000000       3.286046  
1 1 1 23  -16 9  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 23  -15 0  o 26.834  2.3108 7004.62    1185.85   6060.02    1691.44   7917.74    1663.02   24.788  3.6419 28.470  3.0734 -3.681986      4.765369  
1 1 1 23  -15 1  o 22.897  2.3269 5114.47    1014.62   4581.10    1447.19   5630.06    1422.88   21.488  3.6156 23.940  3.1543 -2.451735      4.798081  
1 1 1 23  -15 2  o 67.060  2.6878 43493.58   3473.86   43789.89   4948.23   43205.62   4878.10   67.233  3.8268 66.783  3.7979 0.4498520      5.391509  
1 1 1 23  -15 3  o 83.029  2.7179 66638.14   4352.14   64290.88   6159.00   68979.07   6150.71   81.503  3.9245 84.435  3.7816 -2.932533      5.449986  
1 1 1 23  -15 4  o 51.805  2.4792 25974.01   2473.19   25170.60   3534.57   26744.67   3461.79   50.928  3.6173 52.516  3.4321 -1.588497      4.986446  
1 1 1 23  -15 5  o 53.510  2.4972 27708.33   2573.49   27902.73   3677.97   27521.87   3602.16   53.637  3.5710 53.271  3.5211 0.3656349      5.015055  
1 1 1 23  -15 6  o 50.113  2.4542 24307.73   2367.97   24710.25   3383.34   23921.22   3315.33   50.466  3.4930 49.651  3.4796 0.8152466      4.930394  
1 1 1 23  -15 7  o 70.199  2.7330 47656.54   3698.00   43419.22   5266.96   51776.23   5193.34   66.931  4.0943 73.133  3.6890 -6.201599      5.511106  
1 1 1 23  -15 8  o 49.027  2.0356 23249.96   1923.16   24020.45   3298.68   22853.21   2367.07   49.756  3.4544 48.583  2.5316 1.173058       4.282721  
1 1 1 23  -15 9  o 76.093  3.9731 56062.68   5818.31   0.0000     0.0000    56062.68   5818.31   ?       ?      76.093  3.9731 0.000000       3.973092  
1 1 1 23  -14 0  o 19.277  2.3739 3642.74    865.138   3862.73    1234.95   3430.74    1212.34   19.726  3.3622 18.544  3.5139 1.182377       4.863370  
1 1 1 23  -14 1  o 66.169  2.6748 42346.93   3410.95   43836.35   4854.53   40894.63   4793.66   67.273  3.7514 64.965  3.8380 2.308769       5.366864  
1 1 1 23  -14 2  o 88.855  3.0480 76326.92   5222.60   77838.45   7424.13   74846.17   7348.19   89.681  4.2992 87.934  4.3405 1.746719       6.109223  
1 1 1 23  -14 3  o 19.593  1.7360 3736.01    650.091   3220.22    1227.59   3937.04    766.374   17.935  3.6680 20.093  2.0016 -2.157661      4.178623  
1 1 1 23  -14 4  o 33.563  3.2605 10979.68   2086.72   0.0000     0.0000    10979.68   2086.72   ?       ?      33.563  3.2605 0.000000       3.260472  
1 1 1 23  -14 5  o 30.605  2.3045 9095.72    1352.06   9385.82    1938.55   8820.92    1886.72   31.003  3.2878 30.043  3.3065 0.9603443      4.662865  
1 1 1 23  -14 6  o 100.041 3.2498 96742.70   6270.41   92456.38   8931.69   100908.30  8805.05   97.737  4.7462 102.129 4.4752 -4.391953      6.523327  
1 1 1 23  -14 7  o 37.191  2.3356 13408.52   1669.06   11515.42   2386.11   15222.18   2335.51   34.340  3.6541 39.585  3.0793 -5.245197      4.778529  
1 1 1 23  -14 8  o 50.846  2.4627 25022.12   2411.01   23706.68   3440.77   26291.06   3379.42   49.416  3.6308 52.070  3.3789 -2.654640      4.959784  
1 1 1 23  -14 9  o 20.389  3.3557 4120.15    1275.40   0.0000     0.0000    4120.15    1275.40   ?       ?      20.389  3.3557 0.000000       3.355709  
1 1 1 23  -13 0  o 134.845 3.9566 175729.50  10292.40  178630.70  14592.79  172857.59  14518.81  135.898 5.5721 133.678 5.6366 2.220520       7.925874  
1 1 1 23  -13 1  o 35.615  2.3295 12300.29   1593.45   12150.85   2272.65   12444.80   2234.78   35.313  3.3735 35.750  3.2731 -0.4377556     4.700398  
1 1 1 23  -13 2  o 52.372  2.4852 26544.67   2506.44   27991.16   3573.24   25143.55   3516.73   53.729  3.4621 50.901  3.6007 2.827885       4.995143  
1 1 1 23  -13 3  o 96.164  3.1778 89391.76   5893.44   93810.88   8379.17   85065.47   8290.70   98.467  4.4176 93.747  4.5933 4.720146       6.372929  
1 1 1 23  -13 4  o 57.836  2.2109 32346.75   2464.89   32536.91   3140.34   32041.61   3978.13   57.980  2.8130 57.492  3.6010 0.4879837      4.569511  
1 1 1 23  -13 5  o 115.174 3.6051 128213.30  8008.82   126954.40  11580.11  129367.50  11088.26  114.543 5.2489 115.641 4.9767 -1.097755      7.233162  
1 1 1 23  -13 6  f 28.301  2.2970 7785.10    1244.67   9227.36    1786.70   6425.23    1734.91   30.762  3.0475 25.542  3.6183 5.220276       4.730702  
1 1 1 23  -13 7  o 115.792 3.6388 129594.30  8126.96   128700.20  11301.43  130551.90  11695.21  115.337 5.0863 116.159 5.2268 -0.8221283     7.293200  
1 1 1 23  -13 8  o 10.299  2.4895 1065.49    489.628   1307.88    651.882   751.755    741.646   11.423  2.9383 9.4160  3.3008 2.007407       4.419175  
1 1 1 23  -13 9  o 92.647  3.1121 82975.57   5560.29   81578.08   7910.21   84340.51   7817.48   91.806  4.4750 93.357  4.3479 -1.551079      6.239440  
1 1 1 23  -12 0  o 88.424  2.9624 75583.79   5051.62   70959.15   6965.83   80714.05   7336.74   85.620  4.2258 91.332  4.1706 -5.711716      5.937297  
1 1 1 23  -12 1  o 95.785  3.1743 88688.74   5863.77   91645.70   8328.73   85782.52   8256.97   97.320  4.4432 94.144  4.5550 3.176613       6.363165  
1 1 1 23  -12 2  o 41.995  2.3753 17083.89   1918.53   17514.82   2737.84   16668.13   2689.24   42.456  3.3667 41.409  3.3926 1.047626       4.779567  
1 1 1 23  -12 3  o 75.475  2.6170 55071.83   3808.74   57566.23   5100.50   51927.64   5726.42   77.136  3.4326 73.220  4.0657 3.915314       5.320907  
1 1 1 23  -12 4  o 67.633  2.4523 44227.55   3197.73   43393.24   4995.19   44806.87   4162.40   66.924  3.8816 68.046  3.1762 -1.121552      5.015494  
1 1 1 23  -12 5  o 113.891 3.5179 125368.80  7728.22   130099.40  10987.99  120737.80  10871.65  115.971 4.9173 111.706 5.0526 4.264168       7.050427  
1 1 1 23  -12 6  o 63.777  2.6373 39343.51   3241.33   36416.26   4629.84   42157.46   4539.36   61.285  3.9326 65.978  3.5759 -4.693016      5.315325  
1 1 1 23  -12 7  o 79.362  2.8721 60895.91   4394.64   67337.09   6270.26   54677.05   6161.10   83.417  3.9031 75.128  4.2639 8.288162       5.780600  
1 1 1 23  -12 8  o 36.038  2.3258 12592.73   1610.06   12270.00   2306.07   12899.66   2248.94   35.484  3.4070 36.407  3.2322 -0.9231873     4.696258  
1 1 1 23  -12 9  o 58.619  2.0096 33219.42   2271.67   37593.70   3230.77   28942.00   3194.79   62.338  2.6900 54.663  3.0383 7.674973       4.057972  
1 1 1 23  -11 0  o 104.461 3.3443 105474.80  6737.87   102282.30  9560.25   108625.60  9497.64   102.807 4.8287 105.962 4.6526 -3.154671      6.705486  
1 1 1 23  -11 1  o 110.260 3.4947 117509.60  7432.08   120390.90  10417.05  114522.60  10606.62  111.555 4.8469 108.787 5.0625 2.767822       7.008664  
1 1 1 23  -11 2  o 52.167  2.4829 26336.98   2494.19   25901.52   3556.55   26758.42   3498.78   51.668  3.5866 52.527  3.4685 -0.8596878     4.989401  
1 1 1 23  -11 3  o 44.403  3.3777 19147.99   2874.64   0.0000     0.0000    19147.99   2874.64   ?       ?      44.403  3.3777 0.000000       3.377662  
1 1 1 23  -11 4  o 57.201  2.5434 31657.15   2802.63   32513.07   4000.53   30832.19   3927.51   57.915  3.5945 56.391  3.6257 1.524857       5.105489  
1 1 1 23  -11 5  o 68.515  2.7103 45399.68   3579.06   40677.25   5106.07   49960.97   5018.19   64.775  4.1029 71.839  3.6288 -7.064453      5.477392  
1 1 1 23  -11 6  o 66.945  2.4483 43332.46   3159.95   44538.39   4951.14   42503.66   4104.63   67.809  3.7960 66.268  3.2169 1.541351       4.975759  
1 1 1 23  -11 7  o 50.293  1.9909 24461.84   1929.85   19463.16   3315.75   27022.63   2373.24   44.728  3.8768 52.850  2.3310 -8.121407      4.523636  
1 1 1 23  -11 8  o 21.686  2.3319 4593.56    961.279   4446.84    1381.28   4731.36    1338.63   21.180  3.4990 21.896  3.2654 -0.7157707     4.785982  
1 1 1 23  -11 9  o 79.711  2.7613 61426.05   4244.34   56469.67   5761.71   67306.82   6276.04   76.372  3.9196 83.398  3.9076 -7.025162      5.534673  
1 1 1 23  -10 0  o 133.305 3.9222 171737.70  10086.22  185058.30  14296.94  158539.00  14231.42  138.334 5.3618 128.005 5.7718 10.32875       7.877945  
1 1 1 23  -10 1  o 37.249  2.3388 13450.20   1673.91   14375.38   2388.79   12557.63   2346.30   38.447  3.2476 35.899  3.4258 2.548061       4.720469  
1 1 1 23  -10 2  o 28.736  1.3750 7991.62    760.846   7807.65    1080.15   8172.79    1071.90   28.366  1.9843 29.029  1.9228 -0.6630325     2.763084  
1 1 1 23  -10 3  o 91.365  3.0935 80697.56   5450.40   80852.48   7752.48   80546.15   7664.35   91.399  4.4050 91.228  4.3629 0.1716766      6.199964  
1 1 1 23  -10 4  o 111.541 3.4768 120251.90  7480.28   121057.30  10632.08  119462.30  10526.16  111.860 4.9338 111.120 4.9173 0.7400589      6.965808  
1 1 1 23  -10 5  o 31.857  2.3042 9850.75    1408.01   9803.00    2017.58   9896.09    1965.88   31.686  3.3476 31.849  3.2413 -0.1627560     4.659698  
1 1 1 23  -10 6  o 87.586  3.0252 74162.98   5109.40   71748.55   7284.62   76500.96   7168.36   86.088  4.3962 88.910  4.1866 -2.822708      6.070743  
1 1 1 23  -10 7  o 76.500  2.8355 56586.71   4181.77   54480.00   5971.84   58613.60   5857.63   74.999  4.1391 77.813  3.9105 -2.813408      5.694248  
1 1 1 23  -10 8  o 36.400  2.3344 12846.18   1632.34   11593.27   2343.57   14026.77   2274.93   34.465  3.5728 37.985  3.1289 -3.519550      4.749171  
1 1 1 23  -10 9  o 60.987  2.5990 35980.05   3054.02   35801.12   4370.09   36150.86   4269.73   60.775  3.7415 61.079  3.6362 -0.3036118     5.217352  
1 1 1 23  -9  0  o 31.595  2.3203 9691.38    1405.90   9100.92    1996.76   10271.88   1979.83   30.506  3.4498 32.458  3.2000 -1.952316      4.705442  
1 1 1 23  -9  1  o 38.125  2.3471 14088.10   1719.72   14951.77   2452.68   13252.89   2411.94   39.214  3.2684 36.889  3.4248 2.325619       4.734065  
1 1 1 23  -9  2  o 46.719  1.9873 21114.10   1788.97   20471.34   2196.72   22379.90   3082.70   45.977  2.4832 48.026  3.3446 -2.049229      4.165684  
1 1 1 23  -9  3  o 118.896 3.6264 136626.70  8316.95   136272.70  11814.39  136974.41  11710.18  118.684 5.1669 118.993 5.1077 -0.3083267     7.265368  
1 1 1 23  -9  4  o 76.322  2.8318 56324.98   4166.69   57562.17   5939.65   55126.23   5846.62   77.105  4.0025 75.450  4.0271 1.654922       5.677826  
1 1 1 23  -9  5  o 77.957  2.7132 58753.98   4078.54   61082.93   6141.29   56916.25   5455.32   79.434  4.0164 76.686  3.6945 2.748070       5.457167  
1 1 1 23  -9  6  o 87.809  2.9497 74536.06   4994.87   78780.90   7318.14   70833.98   6834.28   90.227  4.2115 85.548  4.1491 4.679131       5.911943  
1 1 1 23  -9  7  o 31.405  1.7858 9554.26    1078.63   12638.81   2086.99   8430.00    1259.96   36.052  3.0254 29.463  2.2310 6.589300       3.759021  
1 1 1 23  -9  8  o 27.983  2.0452 7601.51    1097.61   7601.51    1097.61   0.0000     0.0000    27.983  2.0452 ?       ?      0.000000       2.045193  
1 1 1 23  -8  0  o 115.212 3.6157 128299.70  8035.06   134240.59  11186.45  121967.60  11548.79  117.805 4.9279 112.262 5.3422 5.543060       7.267979  
1 1 1 23  -8  1  o 48.969  2.4534 23212.55   2312.77   22783.65   3293.96   23629.56   3248.03   48.445  3.5453 49.349  3.4294 -0.9040604     4.932550  
1 1 1 23  -8  2  o 18.769  2.3790 3456.10    842.966   3451.76    1205.15   3460.25    1179.53   18.606  3.4820 18.640  3.4021 -0.3393173E-01 4.868066  
1 1 1 23  -8  3  o 22.643  1.6812 4977.86    729.901   4975.22    856.747   4984.85    1393.92   22.612  1.9819 22.481  3.3096 0.1315460      3.857676  
1 1 1 23  -8  4  o 81.123  2.9142 63628.08   4558.08   64621.82   6497.77   62665.34   6395.63   81.702  4.1315 80.453  4.1302 1.249458       5.841903  
1 1 1 23  -8  5  o 64.642  2.6475 40415.80   3297.99   43699.44   4716.01   37272.96   4613.80   67.174  3.6491 62.009  3.8721 5.164921       5.320620  
1 1 1 23  -8  6  o 20.691  1.7382 4163.18    688.143   3893.40    809.516   4865.98    1306.58   19.967  2.1324 22.230  3.1300 -2.263798      3.787290  
1 1 1 23  -8  7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 23  -8  8  o 17.593  2.4565 3046.50    811.875   2514.31    1172.33   3536.96    1125.43   15.822  3.8693 18.878  3.2012 -3.055539      5.021885  
1 1 1 23  -7  0  o 125.964 3.7774 153349.00  9178.55   156326.70  13002.06  150391.00  12958.91  127.127 5.3076 124.682 5.3946 2.444878       7.567897  
1 1 1 23  -7  1  o 70.926  2.7530 48648.34   3763.70   49908.00   5354.12   47417.84   5291.78   71.788  3.8763 69.966  3.9322 1.822327       5.521605  
1 1 1 23  -7  2  o 69.099  2.7215 46176.00   3624.66   47048.85   5167.29   45330.48   5085.75   69.697  3.8540 68.407  3.8654 1.289223       5.458465  
1 1 1 23  -7  3  o 107.365 3.4014 111419.60  7043.69   108165.40  10020.56  114597.90  9903.06   105.724 4.9213 108.838 4.7227 -3.113678      6.820826  
1 1 1 23  -7  4  o 13.489  2.5572 1815.33    641.762   2102.12    921.676   1545.43    894.128   14.465  3.3632 12.496  3.5430 1.969263       4.885067  
1 1 1 23  -7  5  o 47.858  2.4508 22174.46   2257.64   19957.41   3223.52   24308.91   3162.90   45.310  3.7165 50.067  3.2894 -4.756317      4.963138  
1 1 1 23  -7  6  o 75.420  3.9652 55076.70   5755.14   0.0000     0.0000    55076.70   5755.14   ?       ?      75.420  3.9652 0.000000       3.965243  
1 1 1 23  -7  7  o 27.846  2.3265 7539.71    1239.71   6454.94    1788.16   8543.64    1720.24   25.587  3.7283 29.588  3.0544 -4.001270      4.819665  
1 1 1 23  -7  8  o 33.417  2.3302 10835.39   1494.41   11399.97   2158.46   10315.59   2071.06   34.200  3.3093 32.513  3.3461 1.686996       4.706192  
1 1 1 23  -6  0  o 24.451  2.3337 5825.28    1088.58   6891.17    1547.64   4781.56    1531.46   26.537  3.0769 21.946  3.7479 4.590815       4.849113  
1 1 1 23  -6  1  o 28.680  2.3203 7994.52    1274.18   7990.61    1818.52   7998.29    1785.85   28.570  3.3601 28.591  3.2944 -0.2154350E-01 4.705715  
1 1 1 23  -6  2  o 44.347  2.4073 19046.50   2053.97   18224.87   2935.87   19834.18   2874.59   43.300  3.5419 45.200  3.3162 -1.900684      4.851991  
1 1 1 23  -6  3  o 84.606  2.9785 69205.18   4859.03   70163.31   6925.81   68276.42   6818.86   85.137  4.2255 83.982  4.2178 1.155060       5.970322  
1 1 1 23  -6  4  o 67.813  3.8886 44550.12   5071.21   44550.12   5071.21   0.0000     0.0000    67.813  3.8886 ?       ?      0.000000       3.888611  
1 1 1 23  -6  5  o 22.785  2.2572 5062.14    980.199   0.0000     0.0000    5062.14    980.199   ?       ?      22.785  2.2572 0.000000       2.257242  
1 1 1 23  -6  6  o 41.408  2.3969 16612.02   1908.57   18397.02   2747.15   14946.59   2653.54   43.525  3.2927 39.183  3.5450 4.341286       4.838261  
1 1 1 23  -6  7  o 28.714  2.3304 8013.62    1281.13   8019.94    1857.98   8007.90    1768.90   28.615  3.4305 28.613  3.2592 0.1838684E-02  4.731898  
1 1 1 23  -5  0  o 77.974  2.8734 58788.61   4319.48   56466.65   6120.57   61092.61   6096.85   76.357  4.1664 79.442  3.9867 -3.084343      5.766533  
1 1 1 23  -5  1  o 27.122  1.7020 7130.82    886.990   7060.65    1041.18   7316.50    1693.75   26.966  2.0138 27.331  3.2740 -0.3653831     3.843782  
1 1 1 23  -5  2  o 59.422  2.6001 34160.67   2976.53   30980.13   4231.50   37275.78   4187.75   56.508  3.9015 62.033  3.5100 -5.524620      5.248018  
1 1 1 23  -5  3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 23  -5  4  o 29.056  2.3740 8206.61    1320.55   8201.94    1887.69   8211.09    1848.01   28.940  3.4451 28.966  3.3662 -0.2559090E-01 4.816619  
1 1 1 23  -5  5  o 55.659  2.5481 29976.69   2731.63   30730.96   3918.95   29263.94   3809.59   56.298  3.6238 54.933  3.6110 1.365059       5.115808  
1 1 1 23  -5  6  o 83.196  2.8549 66914.13   4580.17   71791.80   6806.45   62877.65   6191.77   86.128  4.1039 80.597  3.9904 5.531563       5.724126  
1 1 1 23  -5  7  o 56.985  2.5477 31418.57   2796.60   38305.15   4034.50   25049.30   3880.01   62.896  3.3334 50.776  3.9888 12.11909       5.198284  
1 1 1 23  -4  0  o 81.380  2.7993 64025.00   4392.95   66812.51   6531.56   61722.53   5936.16   83.082  4.0833 79.857  3.8606 3.224258       5.619383  
1 1 1 23  -4  1  o 10.295  3.4513 956.788    808.417   956.788    808.417   0.0000     0.0000    10.295  3.4513 ?       ?      0.000000       3.451280  
1 1 1 23  -4  2  o 21.721  3.5849 4676.71    1451.40   0.0000     0.0000    4676.71    1451.40   ?       ?      21.721  3.5849 0.000000       3.584934  
1 1 1 23  -4  3  o 32.859  2.3667 10480.08   1491.82   11611.05   2130.41   9391.93    2089.70   34.526  3.2328 30.984  3.5568 3.541674       4.806389  
1 1 1 23  -4  4  o 19.216  2.5215 3626.71    913.154   4067.13    1299.88   3197.60    1283.07   20.241  3.4489 17.856  3.8353 2.385416       5.157951  
1 1 1 23  -4  5  o 71.670  2.7723 49673.38   3829.90   52060.07   5484.16   47401.27   5350.89   73.324  3.8868 69.951  3.9774 3.372452       5.561168  
1 1 1 23  -4  6  o 71.497  2.7691 49433.89   3816.19   51725.93   5473.95   47266.48   5323.04   73.087  3.8922 69.852  3.9622 3.234795       5.554146  
1 1 1 23  -3  0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 23  -3  1  o 42.695  2.4366 17659.38   2000.74   17343.91   2834.82   17972.46   2824.15   42.236  3.5071 43.006  3.4288 -0.7700081     4.904700  
1 1 1 23  -3  2  o 40.077  1.9260 15545.06   1486.34   14539.42   2609.30   16028.11   1808.42   38.642  3.5356 40.676  2.3116 -2.033924      4.224245  
1 1 1 23  -3  3  o 17.717  2.5718 3094.29    854.253   3493.53    1209.91   2697.44    1206.29   18.722  3.4743 16.386  3.8736 2.336008       5.203382  
1 1 1 23  -3  4  o 39.715  2.3841 15285.01   1820.12   14903.84   2587.23   15658.51   2561.05   39.134  3.4589 40.131  3.3346 -0.9966393     4.804524  
1 1 1 23  -3  5  o 35.317  2.3654 12097.93   1603.99   14406.59   2309.76   9947.61    2229.15   38.499  3.1337 31.884  3.6881 6.614655       4.839682  
1 1 1 23  -2  0  o 17.454  2.7257 3012.10    888.732   2480.21    1241.90   3570.41    1272.37   15.733  4.0602 18.913  3.6152 -3.180684      5.436445  
1 1 1 23  -2  1  o 49.353  2.4985 23579.47   2373.60   23784.49   3369.93   23377.63   3343.78   49.503  3.5485 49.076  3.5522 0.4276810      5.020938  
1 1 1 23  -2  2  o 41.056  2.4261 16333.19   1915.05   16031.17   2729.27   16626.11   2687.79   40.594  3.5161 41.356  3.3952 -0.7620354     4.887754  
1 1 1 23  -2  3  o 31.500  1.8217 9613.46    1103.49   8673.88    2025.21   10010.21   1316.01   29.755  3.5973 32.127  2.1332 -2.371862      4.182253  
1 1 1 23  -2  4  o 47.179  2.4604 21551.63   2234.03   21044.48   3195.81   22036.31   3124.20   46.546  3.5828 47.649  3.4178 -1.102711      4.951520  
1 1 1 23  -1  0  o 53.391  2.5494 27587.84   2621.04   26814.63   3711.70   28356.90   3701.74   52.568  3.6793 54.074  3.5647 -1.505516      5.122911  
1 1 1 23  -1  1  o 60.613  2.6291 35542.19   3070.17   36512.44   4356.26   34584.64   4327.64   61.381  3.6920 59.728  3.7711 1.653362       5.277484  
1 1 1 23  -1  2  o 24.943  2.4510 6065.64    1165.41   5313.68    1657.22   6801.34    1639.21   23.150  3.8413 26.335  3.2950 -3.184294      5.060936  
1 1 1 23  -1  3  o 45.812  2.4517 20323.62   2161.16   21751.15   3096.17   18967.26   3018.01   47.339  3.4095 44.176  3.5679 3.162426       4.935042  
1 1 1 23  0   0  o 45.957  2.4628 20452.48   2177.83   18435.14   3058.40   22527.61   3101.90   43.540  3.6715 48.185  3.3544 -4.644928      4.973084  
1 1 1 23  0   1  o 58.049  2.6021 32603.63   2909.69   33406.19   4133.83   31815.58   4096.29   58.704  3.6646 57.280  3.7232 1.423977       5.224115  
1 1 1 23  0   2  o 37.922  2.4154 13942.46   1759.74   14172.40   2513.08   13721.26   2464.91   38.155  3.4477 37.539  3.4382 0.6163712      4.869071  
1 1 1 23  1   0  o 107.622 3.4186 111953.50  7096.23   115267.30  10026.71  108628.00  10044.49  109.154 4.7680 105.950 4.9225 3.203476       6.853093  
1 1 1 23  1   1  o 18.727  2.6783 3455.03    941.044   3784.67    1349.39   3142.92    1313.03   19.472  3.7240 17.693  3.9435 1.779060       5.423928  
1 1 1 23  2   0  o 7.1495  2.8264 263.659    577.459   220.865    856.413   299.335    781.956   8.2658  3.3802 8.1595  3.2681 0.1063700      4.701730  
1 1 1 24  -19 0  o 89.714  2.9780 77803.95   5152.52   80061.39   7130.09   75336.59   7454.23   90.966  4.0690 88.220  4.3891 2.745842       5.985047  
1 1 1 24  -19 1  o 51.897  2.4935 26067.01   2491.74   24634.93   3561.95   27439.42   3486.96   50.375  3.6869 53.198  3.4121 -2.823017      5.023478  
1 1 1 24  -19 2  o 60.659  2.3003 35580.76   2689.80   35289.32   4343.09   35762.11   3425.92   60.337  3.7457 60.787  2.9270 -0.4493408     4.753642  
1 1 1 24  -18 0  o 50.742  2.4742 24921.05   2417.21   23130.03   3457.51   26633.37   3380.68   48.803  3.6960 52.411  3.3577 -3.608173      4.993420  
1 1 1 24  -18 1  o 37.524  2.3489 13649.18   1693.60   14353.65   2424.04   12977.36   2367.21   38.414  3.2995 36.502  3.3970 1.911266       4.735671  
1 1 1 24  -18 2  o 23.060  2.3264 5187.15    1021.90   5868.28    1464.18   4540.25    1426.91   24.447  3.1763 21.395  3.5798 3.051880       4.785767  
1 1 1 24  -18 3  o 14.370  2.5516 2053.90    682.173   2053.08    973.801   2054.69    955.924   14.300  3.5442 14.303  3.4917 -0.2884865E-02 4.975221  
1 1 1 24  -18 4  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 24  -17 0  o 29.464  2.3145 8434.22    1306.38   9009.50    1866.56   7881.86    1829.01   30.374  3.2316 28.367  3.4068 2.007763       4.695683  
1 1 1 24  -17 1  o 33.728  2.3298 11036.71   1508.18   9693.61    2154.88   12326.34   2111.55   31.478  3.6100 35.594  3.1028 -4.115778      4.760221  
1 1 1 24  -17 2  o 45.346  2.4124 19911.83   2105.00   20531.27   3009.82   19318.76   2945.07   45.985  3.4135 44.596  3.4463 1.388748       4.850671  
1 1 1 24  -17 3  o 49.206  2.4555 23437.54   2325.98   22674.49   3324.77   24168.98   3255.20   48.325  3.5881 49.914  3.3972 -1.589027      4.941192  
1 1 1 24  -17 4  o 82.888  4.1457 66507.34   6615.20   0.0000     0.0000    66507.34   6615.20   ?       ?      82.888  4.1457 0.000000       4.145738  
1 1 1 24  -17 5  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 24  -16 0  o 45.473  1.9843 20005.15   1738.42   19066.00   2128.20   21888.36   3013.64   44.365  2.4940 47.496  3.3062 -3.130566      4.141321  
1 1 1 24  -16 1  o 26.972  2.3120 7076.36    1192.68   6329.75    1703.33   7794.51    1670.55   25.353  3.5782 28.240  3.1148 -2.887011      4.743989  
1 1 1 24  -16 2  o 57.345  2.5546 31815.98   2821.94   31249.07   4026.03   32363.47   3956.53   56.768  3.6924 57.783  3.5629 -1.015697      5.131062  
1 1 1 24  -16 3  o 13.641  2.1124 1839.11    538.500   1891.62    669.494   1742.88    906.304   13.769  2.6133 13.203  3.4988 0.5661621      4.367043  
1 1 1 24  -16 4  o 18.351  2.4024 3307.26    830.976   3705.01    1190.64   2929.52    1160.30   19.316  3.3108 17.094  3.6271 2.221949       4.910939  
1 1 1 24  -16 5  o 87.526  4.2579 74148.16   7175.66   0.0000     0.0000    74148.16   7175.66   ?       ?      87.526  4.2579 0.000000       4.257946  
1 1 1 24  -16 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 24  -15 0  o 41.250  2.3769 16485.11   1885.48   17541.83   2689.58   15463.93   2643.96   42.494  3.3033 39.868  3.4685 2.626339       4.789807  
1 1 1 24  -15 1  o 24.461  1.3837 5796.22    651.013   6260.54    927.622   5345.56    913.875   25.391  1.9056 23.440  2.0391 1.951271       2.790924  
1 1 1 24  -15 2  f 26.558  3.3520 6918.95    1680.98   6918.95    1680.98   0.0000     0.0000    26.558  3.3520 ?       ?      0.000000       3.351999  
1 1 1 24  -15 3  f 65.524  2.6660 41526.27   3366.59   40802.04   4801.08   42226.85   4722.06   64.890  3.8484 66.025  3.7184 -1.134636      5.351347  
1 1 1 24  -15 4  o 65.906  2.6687 42011.29   3389.69   42831.58   4838.07   41220.39   4750.63   66.494  3.7832 65.227  3.7876 1.267014       5.353383  
1 1 1 24  -15 5  o 83.236  2.9471 66983.49   4729.83   69152.33   6742.25   64881.86   6636.97   84.524  4.1430 81.863  4.2123 2.661484       5.908284  
1 1 1 24  -15 6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 24  -14 0  o 61.129  2.2639 36132.13   2668.03   38318.37   3425.10   32758.45   4254.77   62.931  2.8254 58.121  3.8117 4.810680       4.744704  
1 1 1 24  -14 1  o 27.767  1.6849 7472.02    899.220   7667.60    1754.57   7402.35    1047.20   27.984  3.3106 27.617  1.9765 0.3672848      3.855778  
1 1 1 24  -14 2  o 15.281  2.4908 2313.37    709.785   2364.59    1013.64   2264.10    994.217   15.344  3.4987 15.012  3.4949 0.3313007      4.945213  
1 1 1 24  -14 3  o 22.759  2.3212 5053.53    1005.96   5168.63    1440.04   4943.83    1405.85   22.893  3.3568 22.380  3.3561 0.5135670      4.746794  
1 1 1 24  -14 4  o 86.949  2.8377 73079.57   4758.61   69388.63   6733.76   76761.63   6725.64   84.670  4.1306 89.074  3.9194 -4.404549      5.694143  
1 1 1 24  -14 5  f 31.335  2.3053 9532.41    1385.25   10262.48   1985.77   8840.38    1933.36   32.442  3.2116 30.067  3.3885 2.374695       4.668652  
1 1 1 24  -14 6  o 70.050  3.8377 47524.74   5171.90   0.0000     0.0000    47524.74   5171.90   ?       ?      70.050  3.8377 0.000000       3.837721  
1 1 1 24  -13 0  o 17.085  2.4365 2875.60    781.184   3023.84    1114.55   2732.45    1095.22   17.392  3.4402 16.506  3.5418 0.8857327      4.937576  
1 1 1 24  -13 1  o 21.854  2.3319 4664.35    968.991   5084.95    1384.88   4260.94    1356.29   22.718  3.2489 20.720  3.5150 1.998222       4.786476  
1 1 1 24  -13 2  o 74.993  2.6338 54371.61   3808.48   53018.67   5094.77   56085.14   5733.65   74.013  3.5750 76.112  3.9139 -2.098465      5.300869  
1 1 1 24  -13 3  o 88.092  3.0370 75022.26   5158.99   73499.27   7340.28   76508.97   7252.35   87.135  4.3760 88.913  4.2358 -1.777344      6.090295  
1 1 1 24  -13 4  f 59.468  2.5781 34212.24   2953.83   32734.53   4216.52   35636.30   4139.25   58.101  3.7783 60.646  3.5497 -2.544796      5.184216  
1 1 1 24  -13 5  o 59.080  2.5705 33767.63   2925.79   33222.57   4180.41   34290.95   4096.25   58.539  3.7170 59.484  3.5824 -0.9457970     5.162328  
1 1 1 24  -13 6  o 32.402  2.3070 10189.48   1434.19   11330.56   2057.69   9111.43    2000.04   34.109  3.1597 30.523  3.4535 3.585796       4.680875  
1 1 1 24  -13 7  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 24  -12 0  o 29.011  3.2765 8230.65    1803.62   0.0000     0.0000    8230.65    1803.62   ?       ?      29.011  3.2765 0.000000       3.276474  
1 1 1 24  -12 1  o 20.748  1.7382 4185.88    690.068   4060.88    813.374   4506.98    1303.60   20.400  2.0943 21.360  3.2637 -0.9595222     3.877805  
1 1 1 24  -12 2  o 49.650  2.0177 23842.56   1930.64   22327.30   3318.83   24617.60   2373.57   47.950  3.6105 50.433  2.4443 -2.482632      4.360082  
1 1 1 24  -12 3  o 42.798  2.3831 17741.12   1961.86   18066.65   2802.93   17428.48   2746.90   43.122  3.3931 42.349  3.3869 0.7727623      4.794152  
1 1 1 24  -12 4  o 21.736  2.3241 4614.28    960.472   5338.92    1376.71   3927.13    1340.63   23.304  3.1387 19.857  3.6297 3.447626       4.798597  
1 1 1 24  -12 5  o 21.725  2.3234 4609.70    959.710   5042.36    1375.86   4199.71    1339.35   22.622  3.2418 20.570  3.4966 2.052389       4.768219  
1 1 1 24  -12 6  o 35.748  1.7496 12369.22   1204.18   11857.09   2271.44   12569.42   1420.17   34.875  3.4163 36.021  2.0500 -1.145893      3.984174  
1 1 1 24  -12 7  o 13.560  3.4507 1844.07    905.747   0.0000     0.0000    1844.07    905.747   ?       ?      13.560  3.4507 0.000000       3.450676  
1 1 1 24  -11 0  o 73.377  2.6020 52055.12   3681.31   50133.14   4898.93   54548.22   5579.54   71.968  3.5356 75.061  3.8620 -3.093399      5.236006  
1 1 1 24  -11 1  o 16.907  2.4337 2816.85    771.746   2980.87    1103.17   2659.65    1080.02   17.267  3.4293 16.282  3.5362 0.9846287      4.925942  
1 1 1 24  -11 2  o 40.613  2.3660 15980.78   1847.64   15974.59   2638.69   15986.74   2587.95   40.531  3.4025 40.552  3.3339 -0.2120972E-01 4.763595  
1 1 1 24  -11 3  o 36.288  1.7227 12743.68   1203.82   10981.12   2271.00   13432.48   1419.70   33.534  3.5611 37.245  1.9809 -3.710491      4.074970  
1 1 1 24  -11 4  o 76.241  2.8339 56204.95   4165.23   54125.73   5937.02   58220.29   5845.10   74.755  4.1285 77.550  3.9155 -2.795395      5.689914  
1 1 1 24  -11 5  o 82.786  2.9401 66261.66   4693.13   67019.50   6692.07   65528.22   6583.44   83.206  4.1780 82.274  4.1569 0.9322281      5.893703  
1 1 1 24  -11 6  o 63.027  2.6290 38424.35   3192.94   36067.63   4564.12   40683.26   4468.40   60.992  3.8952 64.810  3.5840 -3.818130      5.293180  
1 1 1 24  -10 0  o 63.224  2.1430 38642.10   2612.82   37791.12   3696.69   39491.61   3693.50   62.484  3.0729 63.881  3.0023 -1.397022      4.296085  
1 1 1 24  -10 1  o 55.062  2.5226 29337.33   2675.37   30943.65   3814.15   27781.55   3753.66   56.500  3.5130 53.514  3.6540 2.985840       5.068805  
1 1 1 24  -10 2  o 36.949  2.3390 13235.28   1660.46   13221.02   2374.14   13248.94   2323.17   36.849  3.3736 36.895  3.2952 -0.4630661E-01 4.715874  
1 1 1 24  -10 3  o 21.089  2.3377 4347.23    936.110   4328.24    1339.14   4365.37    1309.09   20.898  3.4375 21.003  3.3390 -0.1055412     4.792257  
1 1 1 24  -10 4  o 86.386  3.0063 72146.65   5007.84   72096.77   7133.75   72195.12   7031.67   86.302  4.2937 86.364  4.2288 -0.6218719E-01 6.026501  
1 1 1 24  -10 5  o 78.403  4.1032 59518.62   6191.22   59518.62   6191.22   0.0000     0.0000    78.403  4.1032 ?       ?      0.000000       4.103249  
1 1 1 24  -10 6  o 47.628  1.9787 21941.78   1816.01   20524.60   3165.18   22637.22   2217.27   45.964  3.5943 48.360  2.3814 -2.396378      4.311685  
1 1 1 24  -9  0  o 24.499  2.3255 5847.96    1087.09   6148.27    1548.15   5555.86    1526.82   25.019  3.2832 23.742  3.4292 1.277037       4.747506  
1 1 1 24  -9  1  o 37.870  2.3480 13901.70   1708.78   14164.57   2439.14   13648.33   2394.62   38.154  3.3441 37.447  3.3465 0.7073975      4.730955  
1 1 1 24  -9  2  o 14.522  2.0072 2074.96    547.865   2010.22    964.802   2105.77    665.587   14.152  3.5395 14.569  2.4527 -0.4163122     4.306229  
1 1 1 24  -9  3  o 9.0169  2.6283 799.133    485.623   872.925    693.450   728.116    680.287   9.7302  3.1943 9.1581  3.1643 0.5720949      4.496276  
1 1 1 24  -9  4  o 80.476  2.9033 62617.31   4504.73   65132.59   6423.52   60183.18   6319.07   82.029  4.0676 78.837  4.1652 3.191315       5.821841  
1 1 1 24  -9  5  o 18.242  2.3845 3268.06    819.942   2962.43    1176.94   3556.29    1142.95   17.189  3.6578 18.925  3.2440 -1.735413      4.889081  
1 1 1 24  -9  6  o 80.722  2.9042 63001.21   4519.99   65984.48   6457.02   60134.74   6329.35   82.565  4.0620 78.805  4.1738 3.759872       5.824101  
1 1 1 24  -8  0  o 77.604  2.8646 58231.36   4285.82   56359.00   6084.11   60075.61   6038.27   76.285  4.1453 78.776  3.9820 -2.490799      5.748045  
1 1 1 24  -8  1  o 26.418  2.3135 6790.57    1168.39   7468.30    1670.28   6141.17    1634.99   27.627  3.1890 24.978  3.4841 2.649033       4.723217  
1 1 1 24  -8  2  o 75.528  2.8258 55160.16   4114.54   55250.14   5862.73   55072.83   5775.90   75.535  4.0337 75.416  3.9798 0.1187897      5.666528  
1 1 1 24  -8  3  o 28.011  2.3061 7627.55    1236.42   7830.90    1772.28   7434.73    1725.76   28.285  3.3068 27.550  3.3098 0.7351360      4.678638  
1 1 1 24  -8  4  o 14.617  2.5079 2121.61    682.461   2325.15    978.065   1928.48    952.724   15.217  3.4125 13.869  3.5443 1.348654       4.920086  
1 1 1 24  -8  5  o 32.492  2.3141 10245.79   1442.58   10598.26   2072.41   9914.47    2009.28   32.965  3.2996 31.871  3.3127 1.093534       4.675633  
1 1 1 24  -8  6  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 24  -7  0  o 68.913  2.4890 45916.10   3307.01   45764.82   4341.21   46125.27   5104.61   68.766  3.2784 69.007  3.8455 -0.2416229     5.053320  
1 1 1 24  -7  1  o 35.736  1.7847 12362.08   1227.81   13019.63   2312.55   12103.97   1448.89   36.570  3.3102 35.341  2.1328 1.229572       3.937842  
1 1 1 24  -7  2  o 48.135  2.0193 22412.13   1872.94   23216.60   3254.23   22013.65   2290.29   48.911  3.4676 47.682  2.4959 1.229740       4.272453  
1 1 1 24  -7  3  o 49.149  2.0376 23365.80   1929.83   23918.47   3334.48   23087.45   2366.43   49.647  3.5003 48.833  2.5178 0.8138657      4.311744  
1 1 1 24  -7  4  o 57.918  2.5797 32455.34   2878.15   28370.56   4105.01   36404.94   4036.51   54.060  3.9594 61.306  3.4229 -7.246666      5.233903  
1 1 1 24  -7  5  o 11.718  3.5690 1328.44    880.269   0.0000     0.0000    1328.44    880.269   ?       ?      11.718  3.5690 0.000000       3.569038  
1 1 1 24  -6  0  o 23.528  2.3393 5398.28    1048.88   6103.12    1492.45   4710.37    1474.41   24.940  3.1702 21.795  3.6307 3.145655       4.819914  
1 1 1 24  -6  1  o 27.206  2.3194 7199.16    1207.01   7705.59    1724.82   6713.17    1689.66   28.062  3.2422 26.144  3.4292 1.918648       4.719241  
1 1 1 24  -6  2  o 53.638  2.1003 27823.57   2171.46   29041.20   2728.20   25718.77   3586.92   54.780  2.5861 51.481  3.6311 3.299171       4.457914  
1 1 1 24  -6  3  o 74.484  3.5175 53689.71   5045.44   53689.71   5045.44   0.0000     0.0000    74.484  3.5175 ?       ?      0.000000       3.517518  
1 1 1 24  -6  4  o 21.051  1.9457 4315.70    782.050   4250.42    950.193   4452.77    1376.90   20.842  2.4047 21.197  3.4846 -0.3544140     4.233792  
1 1 1 24  -6  5  o 82.100  2.9456 65170.11   4662.78   64214.61   6663.95   66086.60   6526.54   81.438  4.2519 82.627  4.1029 -1.189232      5.908679  
1 1 1 24  -5  0  o 42.028  2.3951 17111.24   1935.93   16945.59   2747.91   17274.47   2727.84   41.750  3.4386 42.161  3.3785 -0.4107819     4.820577  
1 1 1 24  -5  1  o 17.933  2.5536 3167.90    859.408   3142.42    1170.78   3197.67    1265.51   17.726  3.5441 17.860  3.7867 -0.1343060     5.186506  
1 1 1 24  -5  2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 24  -5  3  o 24.668  2.4040 5931.78    1130.74   5435.33    1608.38   6416.94    1589.98   23.444  3.6730 25.568  3.2968 -2.123545      4.935535  
1 1 1 24  -5  4  o 31.650  2.3743 9727.31    1440.65   8856.24    2062.48   10557.23   2013.18   30.067  3.6250 32.909  3.2083 -2.842272      4.840858  
1 1 1 24  -4  0  o 30.865  3.4422 9313.27    2016.89   9313.27    2016.89   0.0000     0.0000    30.865  3.4422 ?       ?      0.000000       3.442167  
1 1 1 24  -4  1  o 23.465  2.5435 5379.16    1134.22   0.0000     0.0000    5379.16    1134.22   ?       ?      23.465  2.5435 0.000000       2.543536  
1 1 1 24  -4  2  o 31.892  1.8387 9853.95    1127.67   9230.30    2042.62   10127.35   1352.44   30.718  3.5059 32.312  2.1801 -1.593439      4.128438  
1 1 1 24  -4  3  o 63.054  2.6461 38458.05   3214.96   40407.09   4591.96   36584.11   4502.64   64.583  3.6972 61.434  3.8139 3.148712       5.311791  
1 1 1 24  -3  0  o 33.963  2.4119 11193.98   1571.66   11814.57   2220.96   10571.48   2224.38   34.819  3.3440 32.896  3.5579 1.922955       4.882701  
1 1 1 24  -3  1  f 12.780  3.0000 1640.94    727.654   1366.57    1022.97   1921.93    1035.25   12.065  3.8737 13.883  3.7664 -1.817925      5.402923  
1 1 1 24  -3  2  o 53.932  2.5388 28147.99   2636.87   29816.78   3762.89   26537.82   3696.20   55.456  3.5319 52.295  3.6835 3.161633       5.103115  
1 1 1 24  -2  0  o 35.156  2.4153 11990.84   1629.89   12062.39   2303.59   11919.11   2306.42   35.177  3.4346 34.963  3.4613 0.2141647      4.876184  
1 1 1 24  -2  1  o 74.526  2.8328 53708.57   4069.71   50707.03   5778.13   56663.43   5733.01   72.347  4.1530 76.505  3.8931 -4.158150      5.692436  
1 1 1 24  -1  0  o 73.648  2.8234 52451.68   4008.25   57856.86   5678.88   47085.79   5658.21   77.312  3.8153 69.703  4.2232 7.609787       5.691387  
1 1 1 25  -17 0  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 25  -16 0  o 31.102  2.0028 9379.66    1196.59   0.0000     0.0000    9379.66    1196.59   ?       ?      31.102  2.0028 0.000000       2.002796  
1 1 1 25  -16 1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 25  -16 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 25  -15 0  o 10.016  2.4810 1007.20    477.395   941.633    748.072   1052.26    620.075   10.106  3.3177 10.324  2.9582 -0.2176733     4.445032  
1 1 1 25  -15 1  o 30.804  3.2787 9266.17    1920.51   0.0000     0.0000    9266.17    1920.51   ?       ?      30.804  3.2787 0.000000       3.278680  
1 1 1 25  -15 2  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 25  -14 0  o 53.580  2.0937 27763.37   2162.25   24258.96   3628.63   29692.84   2692.49   49.980  3.7876 55.396  2.5234 -5.416096      4.551227  
1 1 1 25  -14 1  o 34.365  1.7311 11432.17   1145.17   11636.50   1357.06   10926.76   2134.30   34.655  2.0367 33.472  3.3465 1.182384       3.917572  
1 1 1 25  -14 2  o 52.245  2.6124 26422.04   2627.47   0.0000     0.0000    26422.04   2627.47   ?       ?      52.245  2.6124 0.000000       2.612439  
1 1 1 25  -14 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 25  -13 0  o 26.464  1.6785 6789.57    853.430   6883.02    1669.98   6756.54    992.874   26.489  3.3384 26.379  1.9630 0.1100979      3.872798  
1 1 1 25  -13 1  o 21.909  2.3328 4687.35    971.854   5217.34    1389.22   4179.38    1360.06   23.023  3.2118 20.509  3.5631 2.513580       4.796990  
1 1 1 25  -13 2  o 26.290  3.2796 6777.57    1628.96   0.0000     0.0000    6777.57    1628.96   ?       ?      26.290  3.2796 0.000000       3.279554  
1 1 1 25  -13 3  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 25  -12 0  o 19.806  2.3657 3841.71    886.971   3375.60    1264.60   4293.04    1244.38   18.369  3.6929 20.846  3.1926 -2.476168      4.881631  
1 1 1 25  -12 1  o 29.310  2.3089 8346.58    1296.37   8107.83    1852.01   8575.93    1815.24   28.777  3.3979 29.627  3.2246 -0.8496075     4.684440  
1 1 1 25  -12 2  o 17.908  2.4025 3152.14    809.934   3308.52    1157.96   3002.35    1133.28   18.214  3.4174 17.321  3.5083 0.8931580      4.897610  
1 1 1 25  -12 3  o 10.041  3.2326 944.528    712.052   0.0000     0.0000    944.528    712.052   ?       ?      10.041  3.2326 0.000000       3.232600  
1 1 1 25  -11 0  o 116.989 3.5909 132281.91  8103.35   136077.59  11500.35  128539.20  11419.80  118.605 5.0323 115.262 5.1433 3.343033       7.195631  
1 1 1 25  -11 1  o 53.971  2.5117 28187.39   2610.71   27975.30   3724.86   28392.18   3660.18   53.704  3.6125 54.111  3.5217 -0.4064369     5.045071  
1 1 1 25  -11 2  o 38.150  1.8120 14085.37   1331.19   13908.26   1593.14   14495.09   2423.09   37.889  2.1865 38.605  3.2811 -0.7162437     3.942931  
1 1 1 25  -11 3  o 21.370  3.3402 4515.87    1333.45   0.0000     0.0000    4515.87    1333.45   ?       ?      21.370  3.3402 0.000000       3.340241  
1 1 1 25  -10 0  o 69.127  2.7273 46214.14   3633.81   45798.25   5169.77   46620.27   5108.73   68.758  3.9094 69.379  3.8277 -0.6208420     5.471293  
1 1 1 25  -10 1  o 67.906  2.7077 44597.20   3543.76   44187.55   5048.18   44995.20   4975.88   67.535  3.8870 68.157  3.7953 -0.6215973     5.432583  
1 1 1 25  -10 2  o 42.772  1.9332 17701.43   1592.75   16727.94   1934.53   19749.94   2806.26   41.551  2.4213 45.109  3.2430 -3.557678      4.047161  
1 1 1 25  -10 3  o 26.854  1.3790 6981.53    712.754   6145.37    1008.89   7814.71    1007.09   25.140  2.0971 28.388  1.8470 -3.248121      2.794473  
1 1 1 25  -9  0  o 15.276  2.0453 2293.51    588.228   3059.28    1063.06   1955.59    706.189   17.518  3.2623 13.993  2.7112 3.524980       4.241800  
1 1 1 25  -9  1  o 84.570  2.8612 69139.80   4666.32   68774.48   6386.40   69558.21   6834.73   84.303  3.9335 84.771  4.1879 -0.4678345     5.745521  
1 1 1 25  -9  2  o 113.763 3.5756 125092.40  7845.91   129161.80  11311.30  121319.00  10892.16  115.544 5.0816 111.976 5.0499 3.568443       7.164049  
1 1 1 25  -9  3  o 12.416  2.2067 1533.26    509.716   1483.50    638.404   1620.77    846.563   12.153  2.7805 12.734  3.3847 -0.5808601     4.380373  
1 1 1 25  -8  0  o 90.047  3.0786 78386.93   5345.78   79021.48   7588.87   77761.90   7531.61   90.358  4.3618 89.633  4.3641 0.7248459      6.170147  
1 1 1 25  -8  1  o 83.900  2.9644 68055.24   4795.62   74362.29   6823.59   61899.57   6741.21   87.663  4.0415 79.945  4.3831 7.717659       5.961952  
1 1 1 25  -8  2  o 72.153  2.5488 50333.06   3546.06   51721.95   4711.75   48518.76   5385.22   73.111  3.3460 70.775  3.9557 2.336449       5.181061  
1 1 1 25  -7  0  o 15.662  1.9869 2406.77    587.464   2299.63    1037.36   2457.35    712.773   15.129  3.6024 15.771  2.4172 -0.6415424     4.338208  
1 1 1 25  -7  1  o 34.412  2.3340 11487.22   1541.94   11867.00   2204.56   11123.49   2157.46   34.900  3.3105 33.775  3.3518 1.125237       4.711064  
1 1 1 25  -7  2  o 46.744  2.4299 21155.12   2185.97   24845.05   3128.52   17635.17   3055.62   50.623  3.2167 42.570  3.7552 8.052372       4.944591  
1 1 1 25  -6  0  o 18.529  2.4161 3371.31    843.982   3913.37    1202.78   2845.54    1184.57   19.874  3.2457 16.836  3.7404 3.038311       4.952294  
1 1 1 25  -6  1  f 10.525  2.6795 1110.96    545.972   1074.71    784.850   1144.96    759.992   10.663  3.3898 10.880  3.3167 -0.2175856     4.742483  
1 1 1 25  -5  0  o 24.360  2.4136 5786.32    1120.56   5411.04    1547.86   6199.60    1624.33   23.410  3.5336 25.105  3.4408 -1.694666      4.932089  
1 1 1 25  -5  1  x ?       ?      ?          ?         ?          ?         ?          ?         ?       ?      ?       ?      ?              ?         
1 1 1 25  -4  0  o 62.784  3.0849 38154.56   3729.00   0.0000     0.0000    38154.56   3729.00   ?       ?      62.784  3.0849 0.000000       3.084922  
# 
#END OF REFLECTIONS
